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 1r94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSITLSDSAA ARVNTFLANR GKGFGLRLGV RTSGCSGMAY VLEFVDEPTP DATA SEQUENCE EDIVFEDKGV KVVVDGKSLQ FLDGTQLDFV KEGLNEGFKF TNPNVKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.943 176.300 -0.595 0.000 1.140 1 M CA 0.000 54.893 55.300 -0.679 0.000 0.988 1 M CB 0.000 32.381 32.600 -0.365 0.000 1.302 2 S N 1.042 116.569 115.700 -0.288 0.000 3.361 2 S HA 0.502 4.972 4.470 0.000 0.000 0.246 2 S C -0.087 174.434 174.600 -0.131 0.000 1.237 2 S CA 0.146 58.252 58.200 -0.158 0.000 1.240 2 S CB -1.982 61.165 63.200 -0.087 0.000 1.154 2 S HN 0.716 nan 8.310 nan 0.000 0.461 3 I N 2.692 123.129 120.570 -0.220 0.000 2.331 3 I HA 0.343 4.513 4.170 0.000 0.000 0.292 3 I C 0.694 176.883 176.117 0.121 0.000 0.998 3 I CA -0.178 61.115 61.300 -0.012 0.000 1.267 3 I CB 1.567 39.618 38.000 0.086 0.000 1.386 3 I HN 0.389 nan 8.210 nan 0.000 0.476 4 T N 3.793 118.408 114.554 0.103 0.000 2.907 4 T HA 0.783 5.134 4.350 0.000 0.000 0.290 4 T C -0.769 173.970 174.700 0.065 0.000 1.066 4 T CA -0.894 61.262 62.100 0.094 0.000 1.012 4 T CB 1.922 70.820 68.868 0.050 0.000 1.184 4 T HN 0.175 nan 8.240 nan 0.000 0.522 5 L N 2.059 123.314 121.223 0.052 0.000 2.386 5 L HA 0.619 4.959 4.340 0.000 0.000 0.271 5 L C 0.622 177.511 176.870 0.032 0.000 0.993 5 L CA -0.391 54.467 54.840 0.030 0.000 0.819 5 L CB 2.275 44.351 42.059 0.029 0.000 1.294 5 L HN 1.084 nan 8.230 nan 0.000 0.414 6 S N 0.412 116.133 115.700 0.034 0.000 2.608 6 S HA 0.151 4.621 4.470 0.000 0.000 0.261 6 S C 0.626 175.250 174.600 0.041 0.000 1.314 6 S CA -0.466 57.756 58.200 0.037 0.000 0.992 6 S CB 0.639 63.864 63.200 0.042 0.000 0.935 6 S HN 0.615 nan 8.310 nan 0.000 0.564 7 D N 1.450 121.870 120.400 0.033 0.000 2.104 7 D HA -0.129 4.512 4.640 0.000 0.000 0.194 7 D C 2.363 178.683 176.300 0.034 0.000 0.994 7 D CA 2.080 56.097 54.000 0.028 0.000 0.830 7 D CB -0.853 39.959 40.800 0.021 0.000 0.959 7 D HN 0.739 nan 8.370 nan 0.000 0.452 8 S N 0.630 116.363 115.700 0.054 0.000 2.382 8 S HA -0.061 4.409 4.470 0.000 0.000 0.228 8 S C 2.163 176.798 174.600 0.059 0.000 1.027 8 S CA 1.219 59.465 58.200 0.076 0.000 0.991 8 S CB -0.328 62.959 63.200 0.144 0.000 0.823 8 S HN 0.269 nan 8.310 nan 0.000 0.469 9 A N 2.129 125.019 122.820 0.117 0.000 1.898 9 A HA 0.360 4.680 4.320 0.000 0.000 0.216 9 A C 2.535 180.190 177.584 0.120 0.000 1.181 9 A CA 1.635 53.782 52.037 0.182 0.000 0.620 9 A CB -1.428 17.712 19.000 0.233 0.000 0.819 9 A HN 0.822 nan 8.150 nan 0.000 0.442 10 A N -0.094 122.763 122.820 0.062 0.000 1.898 10 A HA 0.207 4.528 4.320 0.000 0.000 0.216 10 A C 2.513 180.108 177.584 0.018 0.000 1.181 10 A CA 1.957 54.014 52.037 0.034 0.000 0.620 10 A CB -1.067 17.944 19.000 0.018 0.000 0.819 10 A HN 1.044 nan 8.150 nan 0.000 0.442 11 A N -0.117 122.701 122.820 -0.004 0.000 1.892 11 A HA -0.231 4.090 4.320 0.000 0.000 0.218 11 A C 2.204 179.753 177.584 -0.057 0.000 1.188 11 A CA 2.354 54.372 52.037 -0.030 0.000 0.631 11 A CB -0.482 18.495 19.000 -0.038 0.000 0.822 11 A HN 0.448 nan 8.150 nan 0.000 0.447 12 R N -0.335 120.090 120.500 -0.125 0.000 2.073 12 R HA -0.072 4.268 4.340 0.000 0.000 0.234 12 R C 1.920 178.309 176.300 0.148 0.000 1.134 12 R CA 1.967 57.946 56.100 -0.202 0.000 0.952 12 R CB -1.041 28.807 30.300 -0.753 0.000 0.850 12 R HN 0.289 nan 8.270 nan 0.000 0.433 13 V N 1.368 121.401 119.914 0.199 0.000 2.295 13 V HA -0.241 3.880 4.120 0.000 0.000 0.246 13 V C 1.866 178.085 176.094 0.208 0.000 1.049 13 V CA 2.089 64.532 62.300 0.238 0.000 1.024 13 V CB -0.646 31.229 31.823 0.087 0.000 0.648 13 V HN 0.377 nan 8.190 nan 0.000 0.447 14 N N 0.088 118.846 118.700 0.097 0.000 2.166 14 N HA -0.136 4.604 4.740 0.000 0.000 0.186 14 N C 1.910 177.453 175.510 0.054 0.000 1.019 14 N CA 1.886 54.970 53.050 0.057 0.000 0.856 14 N CB -0.543 37.951 38.487 0.011 0.000 0.993 14 N HN 0.480 nan 8.380 nan 0.000 0.426 15 T N 0.812 115.382 114.554 0.027 0.000 2.652 15 T HA -0.093 4.257 4.350 0.000 0.000 0.267 15 T C 1.771 176.468 174.700 -0.006 0.000 1.039 15 T CA 1.038 63.114 62.100 -0.040 0.000 1.153 15 T CB -0.558 68.226 68.868 -0.140 0.000 0.863 15 T HN 0.155 nan 8.240 nan 0.000 0.428 16 F N 1.000 120.994 119.950 0.073 0.000 2.120 16 F HA -0.075 4.452 4.527 0.000 0.000 0.300 16 F C 2.184 178.038 175.800 0.090 0.000 1.095 16 F CA 1.025 59.126 58.000 0.168 0.000 1.249 16 F CB -0.466 38.768 39.000 0.390 0.000 0.995 16 F HN 0.084 nan 8.300 nan 0.000 0.480 17 L N -1.013 120.372 121.223 0.270 0.000 2.093 17 L HA -0.168 4.173 4.340 0.000 0.000 0.208 17 L C 2.643 179.516 176.870 0.005 0.000 1.085 17 L CA 0.941 55.833 54.840 0.087 0.000 0.755 17 L CB -0.879 41.231 42.059 0.084 0.000 0.904 17 L HN 0.126 nan 8.230 nan 0.000 0.435 18 A N 0.239 123.066 122.820 0.013 0.000 1.897 18 A HA -0.168 4.152 4.320 0.000 0.000 0.215 18 A C 2.021 179.586 177.584 -0.030 0.000 1.181 18 A CA 1.626 53.653 52.037 -0.017 0.000 0.620 18 A CB -0.462 18.526 19.000 -0.021 0.000 0.821 18 A HN 0.389 nan 8.150 nan 0.000 0.443 19 N N -0.392 118.289 118.700 -0.032 0.000 2.244 19 N HA -0.114 4.626 4.740 0.000 0.000 0.183 19 N C 1.739 177.223 175.510 -0.043 0.000 1.016 19 N CA 1.217 54.242 53.050 -0.042 0.000 0.866 19 N CB -0.433 38.017 38.487 -0.061 0.000 0.980 19 N HN 0.556 nan 8.380 nan 0.000 0.430 20 R N -0.087 120.376 120.500 -0.063 0.000 2.148 20 R HA -0.049 4.292 4.340 0.000 0.000 0.227 20 R C 1.076 177.313 176.300 -0.105 0.000 1.103 20 R CA 1.123 57.144 56.100 -0.133 0.000 0.983 20 R CB -0.126 29.975 30.300 -0.332 0.000 0.874 20 R HN 0.329 nan 8.270 nan 0.000 0.451 21 G N 0.480 109.234 108.800 -0.077 0.000 2.205 21 G HA2 -0.360 3.600 3.960 0.000 0.000 0.261 21 G HA3 -0.360 3.600 3.960 0.000 0.000 0.261 21 G C -0.203 174.664 174.900 -0.055 0.000 0.980 21 G CA 0.961 46.028 45.100 -0.055 0.000 0.632 21 G HN 0.513 nan 8.290 nan 0.000 0.533 22 K N -1.449 118.903 120.400 -0.081 0.000 2.555 22 K HA 0.772 5.092 4.320 0.000 0.000 0.279 22 K C -0.138 176.417 176.600 -0.075 0.000 0.986 22 K CA -0.530 55.721 56.287 -0.060 0.000 0.880 22 K CB 1.938 34.410 32.500 -0.046 0.000 1.474 22 K HN 1.795 nan 8.250 nan 0.000 0.433 23 G N 0.118 108.910 108.800 -0.013 0.000 2.316 23 G HA2 0.022 3.982 3.960 0.000 0.000 0.468 23 G HA3 0.022 3.982 3.960 0.000 0.000 0.468 23 G C -0.881 174.079 174.900 0.101 0.000 1.523 23 G CA -0.573 44.548 45.100 0.035 0.000 0.972 23 G HN 0.549 nan 8.290 nan 0.000 0.667 24 F N 1.389 121.341 119.950 0.003 0.000 2.163 24 F HA 0.421 4.948 4.527 0.000 0.000 0.297 24 F C 1.708 177.510 175.800 0.004 0.000 1.094 24 F CA 3.094 61.094 58.000 0.000 0.000 1.290 24 F CB 0.152 39.150 39.000 -0.003 0.000 1.017 24 F HN 1.455 nan 8.300 nan 0.000 0.483 25 G N -0.343 108.508 108.800 0.085 0.000 2.564 25 G HA2 0.275 4.236 3.960 0.000 0.000 0.139 25 G HA3 0.275 4.236 3.960 0.000 0.000 0.139 25 G C -2.090 172.858 174.900 0.080 0.000 1.147 25 G CA -0.253 44.838 45.100 -0.015 0.000 1.031 25 G HN 0.236 nan 8.290 nan 0.000 0.482 26 L N 1.151 122.365 121.223 -0.016 0.000 2.333 26 L HA 0.823 5.163 4.340 0.000 0.000 0.280 26 L C 0.286 177.117 176.870 -0.066 0.000 1.004 26 L CA -0.737 54.060 54.840 -0.071 0.000 0.820 26 L CB 1.685 43.656 42.059 -0.146 0.000 1.247 26 L HN 0.666 nan 8.230 nan 0.000 0.416 27 R N 4.388 124.855 120.500 -0.055 0.000 2.254 27 R HA 0.552 4.893 4.340 0.000 0.000 0.318 27 R C -1.438 174.847 176.300 -0.025 0.000 1.031 27 R CA -0.671 55.414 56.100 -0.025 0.000 0.905 27 R CB 0.697 30.994 30.300 -0.004 0.000 1.050 27 R HN 0.581 nan 8.270 nan 0.000 0.456 28 L N 3.912 125.159 121.223 0.041 0.000 2.282 28 L HA 0.564 4.904 4.340 0.000 0.000 0.288 28 L C 0.492 177.439 176.870 0.129 0.000 1.033 28 L CA 0.192 55.110 54.840 0.130 0.000 0.807 28 L CB 1.614 43.809 42.059 0.226 0.000 1.209 28 L HN 0.865 nan 8.230 nan 0.000 0.423 29 G N 2.249 111.111 108.800 0.104 0.000 3.015 29 G HA2 0.765 4.725 3.960 0.000 0.000 0.281 29 G HA3 0.765 4.725 3.960 0.000 0.000 0.281 29 G C -1.751 173.149 174.900 -0.001 0.000 1.386 29 G CA -0.508 44.624 45.100 0.053 0.000 0.959 29 G HN 0.357 nan 8.290 nan 0.000 0.522 30 V N -0.230 119.638 119.914 -0.077 0.000 3.049 30 V HA 0.861 4.981 4.120 0.000 0.000 0.309 30 V C -0.756 175.207 176.094 -0.219 0.000 1.148 30 V CA -0.806 61.362 62.300 -0.220 0.000 0.990 30 V CB 2.450 34.098 31.823 -0.291 0.000 1.039 30 V HN 1.214 nan 8.190 nan 0.000 0.430 31 R N 0.583 120.927 120.500 -0.260 0.000 2.692 31 R HA 0.638 4.979 4.340 0.000 0.000 0.269 31 R C -0.791 175.376 176.300 -0.222 0.000 1.030 31 R CA -0.580 55.396 56.100 -0.206 0.000 0.882 31 R CB 1.510 31.730 30.300 -0.135 0.000 1.250 31 R HN 0.663 nan 8.270 nan 0.000 0.465 32 T N -0.799 113.647 114.554 -0.180 0.000 2.930 32 T HA 0.209 4.559 4.350 0.000 0.000 0.306 32 T C 0.188 174.814 174.700 -0.123 0.000 1.045 32 T CA -0.339 61.667 62.100 -0.157 0.000 1.134 32 T CB 1.151 69.947 68.868 -0.120 0.000 0.961 32 T HN 0.599 nan 8.240 nan 0.000 0.545 33 S N 2.402 118.033 115.700 -0.114 0.000 2.395 33 S HA 0.631 5.101 4.470 0.000 0.000 0.207 33 S C 0.541 175.100 174.600 -0.068 0.000 1.454 33 S CA 0.361 58.511 58.200 -0.083 0.000 1.211 33 S CB -0.652 62.499 63.200 -0.082 0.000 1.093 33 S HN 1.969 nan 8.310 nan 0.000 0.472 34 G N 2.393 111.159 108.800 -0.057 0.000 2.508 34 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 34 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 34 G C 0.711 175.583 174.900 -0.046 0.000 1.287 34 G CA -0.125 44.948 45.100 -0.045 0.000 0.916 34 G HN 0.900 nan 8.290 nan 0.000 0.574 35 C N 0.639 119.916 119.300 -0.038 0.000 2.674 35 C HA 0.545 5.006 4.460 0.000 0.000 0.276 35 C C 2.081 177.049 174.990 -0.037 0.000 1.300 35 C CA 1.470 60.467 59.018 -0.035 0.000 1.732 35 C CB -0.729 26.996 27.740 -0.026 0.000 2.076 35 C HN 1.396 nan 8.230 nan 0.000 0.548 36 S N -0.436 115.241 115.700 -0.038 0.000 2.740 36 S HA 0.565 5.036 4.470 0.000 0.000 0.244 36 S C -0.134 174.437 174.600 -0.048 0.000 1.101 36 S CA -0.069 58.109 58.200 -0.037 0.000 1.123 36 S CB 0.445 63.630 63.200 -0.025 0.000 1.012 36 S HN 0.494 nan 8.310 nan 0.000 0.491 37 G N 0.851 109.610 108.800 -0.068 0.000 2.690 37 G HA2 0.704 4.664 3.960 0.000 0.000 0.293 37 G HA3 0.704 4.664 3.960 0.000 0.000 0.293 37 G C -1.619 173.201 174.900 -0.133 0.000 1.399 37 G CA -0.885 44.164 45.100 -0.085 0.000 0.890 37 G HN 0.377 nan 8.290 nan 0.000 0.485 38 M N 0.888 120.387 119.600 -0.169 0.000 2.457 38 M HA 0.761 5.241 4.480 0.000 0.000 0.300 38 M C -0.625 175.512 176.300 -0.270 0.000 1.141 38 M CA -0.522 54.620 55.300 -0.262 0.000 0.901 38 M CB 2.302 34.688 32.600 -0.357 0.000 1.687 38 M HN 0.855 nan 8.290 nan 0.000 0.449 39 A N 3.359 126.010 122.820 -0.281 0.000 2.331 39 A HA 0.667 4.987 4.320 0.000 0.000 0.320 39 A C -1.736 175.653 177.584 -0.326 0.000 1.138 39 A CA -0.454 51.438 52.037 -0.242 0.000 0.790 39 A CB 0.537 19.456 19.000 -0.135 0.000 1.206 39 A HN 0.816 nan 8.150 nan 0.000 0.470 40 Y N 1.042 121.127 120.300 -0.358 0.000 2.411 40 Y HA 0.385 4.935 4.550 0.000 0.000 0.333 40 Y C 0.484 176.175 175.900 -0.350 0.000 1.186 40 Y CA 0.469 58.257 58.100 -0.519 0.000 1.381 40 Y CB 1.068 38.758 38.460 -1.283 0.000 1.273 40 Y HN 0.388 nan 8.280 nan 0.000 0.546 41 V N 4.949 124.838 119.914 -0.043 0.000 2.656 41 V HA 0.406 4.526 4.120 0.000 0.000 0.307 41 V C -0.559 175.555 176.094 0.034 0.000 1.051 41 V CA -1.073 61.218 62.300 -0.014 0.000 0.893 41 V CB 1.886 33.686 31.823 -0.038 0.000 0.999 41 V HN 0.539 nan 8.190 nan 0.000 0.426 42 L N 4.201 125.407 121.223 -0.029 0.000 2.341 42 L HA 0.722 5.062 4.340 0.000 0.000 0.278 42 L C -0.240 176.473 176.870 -0.263 0.000 1.005 42 L CA -0.318 54.423 54.840 -0.165 0.000 0.818 42 L CB 1.910 43.765 42.059 -0.338 0.000 1.259 42 L HN 0.664 nan 8.230 nan 0.000 0.418 43 E N 1.860 121.891 120.200 -0.282 0.000 2.408 43 E HA 0.459 4.810 4.350 0.000 0.000 0.275 43 E C -1.487 174.920 176.600 -0.323 0.000 0.935 43 E CA -0.810 55.415 56.400 -0.292 0.000 0.775 43 E CB 2.765 32.401 29.700 -0.107 0.000 1.277 43 E HN 0.223 nan 8.360 nan 0.000 0.455 44 F N 0.680 120.587 119.950 -0.073 0.000 2.389 44 F HA 0.284 4.811 4.527 0.001 0.000 0.337 44 F C 0.302 176.100 175.800 -0.004 0.000 1.112 44 F CA -0.600 57.376 58.000 -0.041 0.000 1.192 44 F CB 0.853 39.840 39.000 -0.022 0.000 1.185 44 F HN 0.022 nan 8.300 nan 0.000 0.552 45 V N 2.515 122.574 119.914 0.242 0.000 2.555 45 V HA 0.219 4.339 4.120 0.000 0.000 0.302 45 V C -0.244 175.966 176.094 0.194 0.000 1.038 45 V CA -0.616 61.791 62.300 0.178 0.000 0.887 45 V CB 1.682 33.615 31.823 0.182 0.000 0.991 45 V HN 0.761 nan 8.190 nan 0.000 0.434 46 D N 1.165 121.634 120.400 0.115 0.000 2.463 46 D HA 0.146 4.787 4.640 0.000 0.000 0.237 46 D C 0.342 176.650 176.300 0.012 0.000 1.013 46 D CA 0.592 54.646 54.000 0.090 0.000 0.910 46 D CB 0.954 41.782 40.800 0.046 0.000 1.080 46 D HN 0.475 nan 8.370 nan 0.000 0.498 47 E N 1.245 121.415 120.200 -0.049 0.000 2.265 47 E HA 0.339 4.689 4.350 0.000 0.000 0.262 47 E C -2.583 173.919 176.600 -0.163 0.000 0.889 47 E CA -1.838 54.469 56.400 -0.154 0.000 0.789 47 E CB 2.684 32.324 29.700 -0.100 0.000 1.221 47 E HN -0.092 nan 8.360 nan 0.000 0.414 48 P HA 0.005 nan 4.420 nan 0.000 0.265 48 P C -0.030 177.197 177.300 -0.122 0.000 1.193 48 P CA 0.099 63.081 63.100 -0.196 0.000 0.765 48 P CB 0.404 31.927 31.700 -0.296 0.000 0.823 49 T N 0.577 115.092 114.554 -0.065 0.000 2.828 49 T HA 0.244 4.594 4.350 0.000 0.000 0.290 49 T C -1.801 172.877 174.700 -0.037 0.000 1.019 49 T CA -1.642 60.433 62.100 -0.042 0.000 1.031 49 T CB 0.304 69.160 68.868 -0.020 0.000 1.001 49 T HN 0.151 nan 8.240 nan 0.000 0.531 50 P HA 0.029 nan 4.420 nan 0.000 0.228 50 P C 0.721 178.019 177.300 -0.004 0.000 1.151 50 P CA 0.655 63.744 63.100 -0.017 0.000 0.770 50 P CB 0.018 31.709 31.700 -0.015 0.000 0.786 51 E N -1.080 119.120 120.200 0.001 0.000 2.478 51 E HA 0.012 4.362 4.350 0.000 0.000 0.194 51 E C 0.281 176.895 176.600 0.024 0.000 1.045 51 E CA 0.397 56.805 56.400 0.013 0.000 0.868 51 E CB -0.415 29.294 29.700 0.014 0.000 0.885 51 E HN 0.294 nan 8.360 nan 0.000 0.505 52 D N -0.122 120.289 120.400 0.019 0.000 2.283 52 D HA 0.221 4.862 4.640 0.000 0.000 0.248 52 D C -0.266 176.067 176.300 0.055 0.000 1.072 52 D CA -0.375 53.647 54.000 0.037 0.000 0.929 52 D CB 1.168 41.980 40.800 0.019 0.000 1.182 52 D HN -0.104 nan 8.370 nan 0.000 0.433 53 I N 1.124 121.752 120.570 0.096 0.000 2.460 53 I HA 0.233 4.403 4.170 0.000 0.000 0.298 53 I C -0.369 175.860 176.117 0.187 0.000 0.989 53 I CA -0.620 60.763 61.300 0.139 0.000 1.173 53 I CB 1.813 39.909 38.000 0.160 0.000 1.338 53 I HN 0.010 nan 8.210 nan 0.000 0.456 54 V N 7.005 127.041 119.914 0.202 0.000 2.588 54 V HA 0.612 4.732 4.120 0.000 0.000 0.304 54 V C -0.428 175.834 176.094 0.279 0.000 1.042 54 V CA -0.579 61.830 62.300 0.181 0.000 0.877 54 V CB 1.357 33.292 31.823 0.187 0.000 0.996 54 V HN 0.642 nan 8.190 nan 0.000 0.425 55 F N 1.386 121.389 119.950 0.088 0.000 2.980 55 F HA 0.933 5.460 4.527 0.001 0.000 0.335 55 F C -0.554 175.268 175.800 0.035 0.000 1.210 55 F CA -1.207 56.827 58.000 0.056 0.000 0.986 55 F CB 1.794 40.819 39.000 0.042 0.000 1.469 55 F HN 0.461 nan 8.300 nan 0.000 0.519 56 E N 0.137 120.479 120.200 0.237 0.000 2.304 56 E HA 0.432 4.782 4.350 0.000 0.000 0.277 56 E C -2.425 174.273 176.600 0.163 0.000 0.898 56 E CA -0.460 55.988 56.400 0.079 0.000 0.764 56 E CB 2.020 31.752 29.700 0.053 0.000 1.216 56 E HN 0.709 nan 8.360 nan 0.000 0.419 57 D N 2.910 123.359 120.400 0.081 0.000 2.990 57 D HA 0.294 4.934 4.640 0.000 0.000 0.227 57 D C -1.173 175.143 176.300 0.027 0.000 1.249 57 D CA -0.367 53.682 54.000 0.082 0.000 0.891 57 D CB 0.953 41.830 40.800 0.127 0.000 1.647 57 D HN 0.556 nan 8.370 nan 0.000 0.530 58 K N 2.394 122.806 120.400 0.021 0.000 3.071 58 K HA -0.153 4.167 4.320 0.000 0.000 0.265 58 K C 0.852 177.444 176.600 -0.013 0.000 1.060 58 K CA 0.735 57.026 56.287 0.006 0.000 0.767 58 K CB -1.452 31.054 32.500 0.010 0.000 1.241 58 K HN 0.902 nan 8.250 nan 0.000 0.486 59 G N -1.199 107.588 108.800 -0.021 0.000 2.180 59 G HA2 -0.334 3.627 3.960 0.000 0.000 0.263 59 G HA3 -0.334 3.627 3.960 0.000 0.000 0.263 59 G C 0.157 175.010 174.900 -0.078 0.000 0.989 59 G CA 0.338 45.411 45.100 -0.046 0.000 0.692 59 G HN 0.298 nan 8.290 nan 0.000 0.526 60 V N 1.233 121.099 119.914 -0.080 0.000 2.394 60 V HA 0.430 4.550 4.120 0.000 0.000 0.282 60 V C 0.273 176.252 176.094 -0.191 0.000 1.031 60 V CA -1.235 60.992 62.300 -0.122 0.000 0.881 60 V CB 1.755 33.526 31.823 -0.086 0.000 0.982 60 V HN 0.180 nan 8.190 nan 0.000 0.451 61 K N 4.235 124.465 120.400 -0.284 0.000 2.310 61 K HA 0.372 4.693 4.320 0.000 0.000 0.290 61 K C -0.573 175.841 176.600 -0.309 0.000 1.077 61 K CA -0.148 55.926 56.287 -0.356 0.000 0.922 61 K CB 1.252 33.333 32.500 -0.698 0.000 1.057 61 K HN 0.439 nan 8.250 nan 0.000 0.479 62 V N 3.700 123.322 119.914 -0.487 0.000 2.394 62 V HA 0.309 4.429 4.120 0.000 0.000 0.282 62 V C 0.102 175.880 176.094 -0.527 0.000 1.031 62 V CA -0.986 60.949 62.300 -0.608 0.000 0.881 62 V CB 1.697 32.931 31.823 -0.983 0.000 0.982 62 V HN 0.354 nan 8.190 nan 0.000 0.451 63 V N 5.314 125.118 119.914 -0.183 0.000 2.495 63 V HA 0.624 4.745 4.120 0.000 0.000 0.298 63 V C -0.382 175.740 176.094 0.047 0.000 1.031 63 V CA -0.568 61.721 62.300 -0.018 0.000 0.871 63 V CB 1.904 33.764 31.823 0.062 0.000 0.988 63 V HN 0.608 nan 8.190 nan 0.000 0.432 64 V N 3.001 122.990 119.914 0.125 0.000 2.623 64 V HA 0.344 4.464 4.120 0.000 0.000 0.304 64 V C -0.158 176.011 176.094 0.126 0.000 1.054 64 V CA -0.718 61.678 62.300 0.160 0.000 0.882 64 V CB 1.892 33.873 31.823 0.263 0.000 1.002 64 V HN 0.949 nan 8.190 nan 0.000 0.424 65 D N 3.123 123.582 120.400 0.097 0.000 2.583 65 D HA -0.029 4.611 4.640 0.000 0.000 0.232 65 D C 1.388 177.741 176.300 0.089 0.000 1.128 65 D CA 1.155 55.202 54.000 0.080 0.000 0.859 65 D CB 1.894 42.736 40.800 0.070 0.000 1.169 65 D HN 0.759 nan 8.370 nan 0.000 0.481 66 G N 4.126 112.967 108.800 0.067 0.000 2.442 66 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 66 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 66 G C 1.542 176.467 174.900 0.041 0.000 1.141 66 G CA 0.601 45.733 45.100 0.054 0.000 0.763 66 G HN 0.547 nan 8.290 nan 0.000 0.554 67 K N 0.412 120.844 120.400 0.053 0.000 2.209 67 K HA -0.003 4.318 4.320 0.000 0.000 0.204 67 K C 2.540 179.206 176.600 0.110 0.000 1.048 67 K CA 1.164 57.487 56.287 0.061 0.000 0.940 67 K CB 0.007 32.556 32.500 0.081 0.000 0.729 67 K HN 0.237 nan 8.250 nan 0.000 0.451 68 S N 0.810 116.609 115.700 0.165 0.000 2.558 68 S HA 0.011 4.481 4.470 0.000 0.000 0.217 68 S C 1.402 176.120 174.600 0.196 0.000 0.975 68 S CA 0.032 58.419 58.200 0.311 0.000 0.912 68 S CB 0.049 63.399 63.200 0.250 0.000 0.776 68 S HN 0.141 nan 8.310 nan 0.000 0.526 69 L N 2.980 124.244 121.223 0.068 0.000 2.191 69 L HA -0.177 4.163 4.340 0.000 0.000 0.212 69 L C 2.320 179.151 176.870 -0.064 0.000 1.103 69 L CA 1.721 56.579 54.840 0.030 0.000 0.769 69 L CB -0.807 41.259 42.059 0.012 0.000 0.908 69 L HN 0.450 nan 8.230 nan 0.000 0.438 70 Q N -1.344 118.316 119.800 -0.235 0.000 2.020 70 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 70 Q C 1.948 177.753 176.000 -0.326 0.000 0.982 70 Q CA 2.281 57.858 55.803 -0.378 0.000 0.838 70 Q CB -1.071 27.293 28.738 -0.622 0.000 0.899 70 Q HN 0.477 nan 8.270 nan 0.000 0.423 71 F N 0.213 120.166 119.950 0.004 0.000 2.604 71 F HA 0.115 4.642 4.527 0.000 0.000 0.298 71 F C 1.613 177.444 175.800 0.052 0.000 1.131 71 F CA 0.464 58.462 58.000 -0.004 0.000 1.457 71 F CB -0.033 38.929 39.000 -0.062 0.000 1.095 71 F HN -0.004 nan 8.300 nan 0.000 0.574 72 L N -1.603 119.755 121.223 0.225 0.000 2.537 72 L HA 0.124 4.464 4.340 0.000 0.000 0.224 72 L C 0.584 177.565 176.870 0.185 0.000 1.065 72 L CA -0.073 54.929 54.840 0.270 0.000 0.860 72 L CB -0.034 42.202 42.059 0.295 0.000 1.086 72 L HN -0.156 nan 8.230 nan 0.000 0.482 73 D N 0.829 121.280 120.400 0.085 0.000 2.533 73 D HA 0.120 4.760 4.640 0.000 0.000 0.236 73 D C 1.164 177.489 176.300 0.042 0.000 1.137 73 D CA 1.733 55.745 54.000 0.020 0.000 0.867 73 D CB 1.144 41.923 40.800 -0.034 0.000 1.170 73 D HN 0.351 nan 8.370 nan 0.000 0.474 74 G N 2.498 111.311 108.800 0.021 0.000 2.195 74 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 74 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 74 G C 0.629 175.567 174.900 0.064 0.000 0.984 74 G CA 0.374 45.495 45.100 0.034 0.000 0.633 74 G HN 0.624 nan 8.290 nan 0.000 0.525 75 T N 2.015 116.629 114.554 0.100 0.000 2.870 75 T HA 0.406 4.757 4.350 0.000 0.000 0.300 75 T C 0.185 174.922 174.700 0.062 0.000 0.989 75 T CA 0.404 62.574 62.100 0.117 0.000 1.139 75 T CB 1.296 70.288 68.868 0.207 0.000 0.920 75 T HN 0.269 nan 8.240 nan 0.000 0.537 76 Q N 2.829 122.646 119.800 0.028 0.000 2.340 76 Q HA 0.284 4.624 4.340 0.000 0.000 0.259 76 Q C -0.901 175.048 176.000 -0.085 0.000 0.964 76 Q CA -0.812 54.987 55.803 -0.006 0.000 0.900 76 Q CB 1.195 29.935 28.738 0.003 0.000 1.228 76 Q HN 0.449 nan 8.270 nan 0.000 0.449 77 L N 4.603 125.740 121.223 -0.144 0.000 2.315 77 L HA 0.248 4.588 4.340 0.000 0.000 0.283 77 L C -0.445 176.370 176.870 -0.092 0.000 1.089 77 L CA 0.531 55.193 54.840 -0.297 0.000 0.833 77 L CB 0.609 42.446 42.059 -0.370 0.000 1.170 77 L HN 0.474 nan 8.230 nan 0.000 0.442 78 D N 3.591 123.955 120.400 -0.060 0.000 2.414 78 D HA 0.410 5.051 4.640 0.000 0.000 0.241 78 D C -1.638 174.746 176.300 0.140 0.000 1.008 78 D CA -0.243 53.783 54.000 0.043 0.000 1.001 78 D CB 1.652 42.454 40.800 0.003 0.000 1.277 78 D HN 0.313 nan 8.370 nan 0.000 0.538 79 F N 2.196 122.099 119.950 -0.078 0.000 2.579 79 F HA 0.444 4.972 4.527 0.001 0.000 0.325 79 F C -1.171 174.536 175.800 -0.154 0.000 1.162 79 F CA -0.576 57.292 58.000 -0.220 0.000 0.946 79 F CB 0.982 39.758 39.000 -0.373 0.000 1.211 79 F HN 0.121 nan 8.300 nan 0.000 0.447 80 V N 2.722 122.243 119.914 -0.655 0.000 3.001 80 V HA 0.655 4.775 4.120 0.000 0.000 0.314 80 V C -1.443 174.352 176.094 -0.499 0.000 1.099 80 V CA -1.073 60.983 62.300 -0.408 0.000 0.989 80 V CB 1.964 33.663 31.823 -0.206 0.000 1.040 80 V HN 0.807 nan 8.190 nan 0.000 0.434 81 K N 1.930 122.158 120.400 -0.287 0.000 2.394 81 K HA 0.569 4.889 4.320 0.000 0.000 0.260 81 K C -0.842 175.678 176.600 -0.134 0.000 0.967 81 K CA -0.338 55.819 56.287 -0.216 0.000 0.855 81 K CB 1.269 33.682 32.500 -0.146 0.000 1.101 81 K HN 0.972 nan 8.250 nan 0.000 0.433 82 E N 3.695 123.824 120.200 -0.118 0.000 2.325 82 E HA 0.334 4.684 4.350 0.000 0.000 0.248 82 E C 0.320 176.886 176.600 -0.057 0.000 0.912 82 E CA -0.805 55.550 56.400 -0.075 0.000 0.782 82 E CB 1.498 31.158 29.700 -0.066 0.000 1.264 82 E HN 0.860 nan 8.360 nan 0.000 0.417 83 G N 2.834 111.607 108.800 -0.044 0.000 2.557 83 G HA2 -0.332 3.628 3.960 0.000 0.000 0.292 83 G HA3 -0.332 3.628 3.960 0.000 0.000 0.292 83 G C 0.459 175.339 174.900 -0.033 0.000 1.162 83 G CA 0.039 45.120 45.100 -0.032 0.000 0.964 83 G HN 0.438 nan 8.290 nan 0.000 0.541 84 L N 2.247 123.453 121.223 -0.027 0.000 2.567 84 L HA 0.283 4.623 4.340 0.000 0.000 0.225 84 L C 0.933 177.786 176.870 -0.028 0.000 1.119 84 L CA 0.542 55.369 54.840 -0.021 0.000 0.871 84 L CB -1.018 41.034 42.059 -0.011 0.000 1.036 84 L HN 0.401 nan 8.230 nan 0.000 0.459 85 N N 1.081 119.755 118.700 -0.043 0.000 2.430 85 N HA 0.226 4.966 4.740 0.000 0.000 0.292 85 N C -0.481 174.959 175.510 -0.115 0.000 1.051 85 N CA -0.071 52.944 53.050 -0.057 0.000 0.917 85 N CB 2.439 40.900 38.487 -0.045 0.000 1.164 85 N HN 0.090 nan 8.380 nan 0.000 0.484 86 E N 1.024 121.140 120.200 -0.140 0.000 2.263 86 E HA 0.632 4.982 4.350 0.000 0.000 0.268 86 E C -1.116 175.254 176.600 -0.384 0.000 0.884 86 E CA -0.808 55.408 56.400 -0.306 0.000 0.766 86 E CB 1.535 31.119 29.700 -0.193 0.000 1.196 86 E HN 0.745 nan 8.360 nan 0.000 0.416 87 G N 2.514 110.852 108.800 -0.771 0.000 2.349 87 G HA2 0.267 4.227 3.960 0.000 0.000 0.294 87 G HA3 0.267 4.227 3.960 0.000 0.000 0.294 87 G C -1.518 173.098 174.900 -0.473 0.000 1.380 87 G CA -1.001 43.810 45.100 -0.482 0.000 0.811 87 G HN 0.362 nan 8.290 nan 0.000 0.519 88 F N 0.632 120.652 119.950 0.118 0.000 2.418 88 F HA 0.598 5.126 4.527 0.000 0.000 0.341 88 F C 0.863 176.678 175.800 0.025 0.000 1.120 88 F CA 0.249 58.309 58.000 0.100 0.000 1.232 88 F CB 1.550 40.597 39.000 0.078 0.000 1.175 88 F HN 0.328 nan 8.300 nan 0.000 0.569 89 K N 3.127 123.597 120.400 0.116 0.000 2.541 89 K HA 0.463 4.784 4.320 0.000 0.000 0.250 89 K C -1.877 174.703 176.600 -0.033 0.000 0.950 89 K CA -0.580 55.767 56.287 0.100 0.000 0.805 89 K CB 0.862 33.378 32.500 0.026 0.000 1.166 89 K HN 0.353 nan 8.250 nan 0.000 0.430 90 F N 1.820 121.672 119.950 -0.164 0.000 2.410 90 F HA 0.379 4.906 4.527 0.000 0.000 0.349 90 F C 0.739 176.421 175.800 -0.196 0.000 1.117 90 F CA -0.391 57.420 58.000 -0.314 0.000 1.104 90 F CB 2.074 40.527 39.000 -0.910 0.000 1.122 90 F HN 0.304 nan 8.300 nan 0.000 0.483 91 T N 3.097 117.673 114.554 0.037 0.000 2.924 91 T HA 0.442 4.793 4.350 0.000 0.000 0.291 91 T C -1.266 173.477 174.700 0.071 0.000 1.045 91 T CA -0.770 61.360 62.100 0.051 0.000 1.015 91 T CB 1.344 70.228 68.868 0.027 0.000 1.103 91 T HN 0.545 nan 8.240 nan 0.000 0.496 92 N N 1.742 120.492 118.700 0.082 0.000 2.455 92 N HA 0.325 5.065 4.740 0.000 0.000 0.285 92 N C -2.275 173.274 175.510 0.064 0.000 1.080 92 N CA -1.511 51.591 53.050 0.087 0.000 0.932 92 N CB 2.368 40.932 38.487 0.129 0.000 1.610 92 N HN 0.176 nan 8.380 nan 0.000 0.493 93 P HA -0.033 nan 4.420 nan 0.000 0.215 93 P C 0.168 177.492 177.300 0.039 0.000 1.157 93 P CA 1.464 64.587 63.100 0.037 0.000 0.874 93 P CB 0.191 31.907 31.700 0.028 0.000 0.790 94 N N -0.822 117.904 118.700 0.043 0.000 2.413 94 N HA 0.136 4.876 4.740 0.000 0.000 0.207 94 N C -0.667 174.872 175.510 0.049 0.000 1.206 94 N CA -0.257 52.817 53.050 0.040 0.000 0.832 94 N CB 0.129 38.637 38.487 0.034 0.000 1.037 94 N HN -0.000 nan 8.380 nan 0.000 0.467 95 V N 1.315 121.263 119.914 0.057 0.000 2.709 95 V HA 0.265 4.385 4.120 0.000 0.000 0.308 95 V C -0.309 175.817 176.094 0.054 0.000 1.062 95 V CA -0.958 61.381 62.300 0.064 0.000 0.901 95 V CB 2.213 34.092 31.823 0.094 0.000 1.003 95 V HN 0.124 nan 8.190 nan 0.000 0.425 96 K N 1.669 122.097 120.400 0.046 0.000 2.238 96 K HA 0.774 5.094 4.320 0.000 0.000 0.239 96 K C -1.225 175.397 176.600 0.038 0.000 0.987 96 K CA -0.833 55.477 56.287 0.038 0.000 0.857 96 K CB 2.291 34.809 32.500 0.028 0.000 1.154 96 K HN 0.476 nan 8.250 nan 0.000 0.439 97 D N 0.000 120.419 120.400 0.032 0.000 6.856 97 D HA 0.000 4.640 4.640 0.000 0.000 0.175 97 D CA 0.000 54.017 54.000 0.029 0.000 0.868 97 D CB 0.000 40.816 40.800 0.026 0.000 0.688 97 D HN 0.000 nan 8.370 nan 0.000 0.683