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 3nxa_1_A DATA FIRST_RESID 3 DATA SEQUENCE DCYTELEKAV IVLVENFYKY VSKYSLVKNK ISKSSFREML QKELNHMLSD DATA SEQUENCE TGNRKAADKL IQNLDANHDG RISFDEYWTL IGGITGPIAK LIHEQEQQSS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.348 176.300 0.081 0.000 2.045 3 D CA 0.000 54.035 54.000 0.058 0.000 0.868 3 D CB 0.000 40.824 40.800 0.039 0.000 0.688 4 C N -0.525 118.855 119.300 0.134 0.000 3.043 4 C HA 0.262 4.722 4.460 0.000 0.000 0.242 4 C C 1.127 176.226 174.990 0.181 0.000 2.098 4 C CA -0.243 58.867 59.018 0.153 0.000 1.560 4 C CB -0.882 26.969 27.740 0.185 0.000 1.342 4 C HN 0.305 nan 8.230 nan 0.000 0.781 5 Y N 1.971 122.282 120.300 0.019 0.000 2.890 5 Y HA 0.043 4.593 4.550 0.000 0.000 0.341 5 Y C 1.262 177.178 175.900 0.026 0.000 1.269 5 Y CA 0.623 58.737 58.100 0.024 0.000 1.517 5 Y CB 0.276 38.754 38.460 0.029 0.000 1.314 5 Y HN 0.292 nan 8.280 nan 0.000 0.622 6 T N 2.034 116.668 114.554 0.133 0.000 2.874 6 T HA 0.013 4.364 4.350 0.000 0.000 0.281 6 T C 1.136 175.910 174.700 0.124 0.000 0.994 6 T CA -0.569 61.589 62.100 0.096 0.000 1.015 6 T CB 1.243 70.134 68.868 0.038 0.000 1.028 6 T HN 0.746 nan 8.240 nan 0.000 0.523 7 E N 0.707 120.961 120.200 0.090 0.000 2.058 7 E HA -0.117 4.233 4.350 0.000 0.000 0.194 7 E C 1.897 178.555 176.600 0.097 0.000 0.997 7 E CA 1.123 57.575 56.400 0.087 0.000 0.801 7 E CB -0.272 29.465 29.700 0.062 0.000 0.746 7 E HN 0.472 nan 8.360 nan 0.000 0.450 8 L N 1.007 122.282 121.223 0.087 0.000 2.046 8 L HA -0.157 4.184 4.340 0.000 0.000 0.208 8 L C 1.985 178.935 176.870 0.133 0.000 1.077 8 L CA 1.996 56.896 54.840 0.101 0.000 0.747 8 L CB -0.461 41.647 42.059 0.081 0.000 0.896 8 L HN 0.174 nan 8.230 nan 0.000 0.432 9 E N -0.675 119.608 120.200 0.138 0.000 2.077 9 E HA -0.226 4.124 4.350 0.000 0.000 0.193 9 E C 2.120 178.877 176.600 0.262 0.000 0.989 9 E CA 1.242 57.760 56.400 0.195 0.000 0.800 9 E CB -0.030 29.769 29.700 0.166 0.000 0.746 9 E HN 0.450 nan 8.360 nan 0.000 0.452 10 K N -0.016 120.525 120.400 0.235 0.000 2.160 10 K HA -0.184 4.136 4.320 0.000 0.000 0.206 10 K C 2.038 178.725 176.600 0.144 0.000 1.047 10 K CA 1.160 57.541 56.287 0.157 0.000 0.930 10 K CB -0.109 32.458 32.500 0.112 0.000 0.720 10 K HN 0.084 nan 8.250 nan 0.000 0.450 11 A N 0.892 123.802 122.820 0.149 0.000 1.935 11 A HA -0.037 4.284 4.320 0.000 0.000 0.214 11 A C 2.367 180.073 177.584 0.203 0.000 1.178 11 A CA 0.695 52.819 52.037 0.145 0.000 0.640 11 A CB -0.312 18.759 19.000 0.120 0.000 0.825 11 A HN 0.040 nan 8.150 nan 0.000 0.447 12 V N 0.508 120.571 119.914 0.248 0.000 2.287 12 V HA -0.302 3.818 4.120 0.000 0.000 0.248 12 V C 2.399 178.694 176.094 0.334 0.000 1.053 12 V CA 2.129 64.640 62.300 0.353 0.000 1.027 12 V CB -0.826 31.180 31.823 0.305 0.000 0.646 12 V HN 0.570 nan 8.190 nan 0.000 0.447 13 I N -0.387 120.333 120.570 0.249 0.000 2.151 13 I HA -0.261 3.909 4.170 0.000 0.000 0.243 13 I C 2.429 178.681 176.117 0.225 0.000 1.080 13 I CA 1.469 62.896 61.300 0.212 0.000 1.339 13 I CB -0.473 37.594 38.000 0.112 0.000 1.039 13 I HN 0.136 nan 8.210 nan 0.000 0.409 14 V N 0.808 120.840 119.914 0.196 0.000 2.287 14 V HA -0.297 3.823 4.120 0.000 0.000 0.248 14 V C 2.406 178.670 176.094 0.283 0.000 1.053 14 V CA 1.864 64.281 62.300 0.194 0.000 1.027 14 V CB -0.474 31.436 31.823 0.144 0.000 0.646 14 V HN 0.357 nan 8.190 nan 0.000 0.447 15 L N -0.694 120.719 121.223 0.316 0.000 2.137 15 L HA -0.217 4.123 4.340 0.000 0.000 0.213 15 L C 2.293 179.567 176.870 0.672 0.000 1.085 15 L CA 1.277 56.383 54.840 0.442 0.000 0.760 15 L CB -0.513 41.764 42.059 0.364 0.000 0.893 15 L HN 0.207 nan 8.230 nan 0.000 0.434 16 V N -1.331 118.955 119.914 0.619 0.000 2.426 16 V HA -0.106 4.014 4.120 0.000 0.000 0.242 16 V C 2.324 178.761 176.094 0.573 0.000 1.036 16 V CA 1.069 63.780 62.300 0.685 0.000 1.044 16 V CB -0.237 31.856 31.823 0.450 0.000 0.688 16 V HN 0.345 nan 8.190 nan 0.000 0.462 17 E N 0.536 120.973 120.200 0.394 0.000 2.204 17 E HA -0.246 4.104 4.350 0.000 0.000 0.195 17 E C 1.902 178.695 176.600 0.323 0.000 0.990 17 E CA 1.515 58.107 56.400 0.319 0.000 0.821 17 E CB -0.395 29.416 29.700 0.185 0.000 0.750 17 E HN 0.697 nan 8.360 nan 0.000 0.477 18 N N -0.119 118.786 118.700 0.341 0.000 2.354 18 N HA -0.115 4.625 4.740 0.000 0.000 0.179 18 N C 1.546 177.238 175.510 0.304 0.000 1.021 18 N CA 0.345 53.592 53.050 0.329 0.000 0.887 18 N CB -0.137 38.546 38.487 0.326 0.000 0.974 18 N HN 0.038 nan 8.380 nan 0.000 0.437 19 F N -0.070 119.874 119.950 -0.010 0.000 2.128 19 F HA -0.009 4.519 4.527 0.001 0.000 0.295 19 F C 1.433 177.183 175.800 -0.084 0.000 1.100 19 F CA 1.260 59.037 58.000 -0.372 0.000 1.260 19 F CB -0.466 38.158 39.000 -0.626 0.000 1.009 19 F HN 0.035 nan 8.300 nan 0.000 0.476 20 Y N 0.841 121.273 120.300 0.219 0.000 2.373 20 Y HA -0.132 4.418 4.550 0.001 0.000 0.293 20 Y C 2.464 178.338 175.900 -0.044 0.000 1.129 20 Y CA 1.668 59.802 58.100 0.056 0.000 1.226 20 Y CB -0.612 37.933 38.460 0.143 0.000 1.000 20 Y HN 0.081 nan 8.280 nan 0.000 0.549 21 K N -0.423 120.067 120.400 0.151 0.000 2.218 21 K HA -0.235 4.086 4.320 0.000 0.000 0.205 21 K C 0.825 177.241 176.600 -0.305 0.000 1.046 21 K CA 1.638 57.885 56.287 -0.066 0.000 0.933 21 K CB -0.383 32.065 32.500 -0.087 0.000 0.728 21 K HN 0.371 nan 8.250 nan 0.000 0.454 22 Y N 0.070 120.279 120.300 -0.150 0.000 2.490 22 Y HA 0.112 4.662 4.550 -0.000 0.000 0.281 22 Y C 0.070 175.825 175.900 -0.241 0.000 1.174 22 Y CA -0.412 57.573 58.100 -0.191 0.000 1.295 22 Y CB 0.731 39.077 38.460 -0.190 0.000 1.062 22 Y HN -0.218 nan 8.280 nan 0.000 0.522 23 V N 1.656 121.462 119.914 -0.180 0.000 2.461 23 V HA 0.110 4.231 4.120 0.000 0.000 0.275 23 V C 0.349 176.385 176.094 -0.097 0.000 1.047 23 V CA -0.953 61.252 62.300 -0.158 0.000 0.955 23 V CB 0.889 32.644 31.823 -0.115 0.000 0.988 23 V HN 0.295 nan 8.190 nan 0.000 0.471 24 S N 4.820 120.476 115.700 -0.073 0.000 2.564 24 S HA 0.283 4.753 4.470 0.000 0.000 0.278 24 S C -0.062 174.480 174.600 -0.096 0.000 1.333 24 S CA -0.651 57.503 58.200 -0.078 0.000 1.048 24 S CB 0.508 63.683 63.200 -0.041 0.000 0.900 24 S HN 0.694 nan 8.310 nan 0.000 0.505 25 K N 1.589 121.883 120.400 -0.177 0.000 2.511 25 K HA -0.049 4.271 4.320 0.000 0.000 0.280 25 K C -0.733 175.691 176.600 -0.294 0.000 1.008 25 K CA 0.220 56.281 56.287 -0.377 0.000 1.050 25 K CB -0.164 31.984 32.500 -0.586 0.000 0.889 25 K HN 0.755 nan 8.250 nan 0.000 0.484 26 Y N -0.831 119.472 120.300 0.004 0.000 4.786 26 Y HA -0.258 4.292 4.550 0.000 0.000 0.243 26 Y C 0.315 176.220 175.900 0.009 0.000 1.027 26 Y CA 0.675 58.779 58.100 0.006 0.000 2.052 26 Y CB -2.418 36.043 38.460 0.001 0.000 1.578 26 Y HN 0.496 nan 8.280 nan 0.000 0.655 27 S N 0.707 116.454 115.700 0.079 0.000 2.510 27 S HA 0.306 4.776 4.470 0.000 0.000 0.279 27 S C 1.113 175.759 174.600 0.077 0.000 1.284 27 S CA -0.549 57.690 58.200 0.064 0.000 1.059 27 S CB 0.527 63.743 63.200 0.026 0.000 0.901 27 S HN 0.286 nan 8.310 nan 0.000 0.491 28 L N 5.486 126.751 121.223 0.070 0.000 2.362 28 L HA 0.097 4.437 4.340 0.000 0.000 0.219 28 L C 0.832 177.744 176.870 0.069 0.000 1.134 28 L CA 1.003 55.884 54.840 0.067 0.000 0.807 28 L CB -0.709 41.383 42.059 0.055 0.000 0.927 28 L HN 0.719 nan 8.230 nan 0.000 0.447 29 V N -1.908 118.046 119.914 0.065 0.000 2.275 29 V HA 0.325 4.446 4.120 0.000 0.000 0.272 29 V C 0.794 176.943 176.094 0.091 0.000 1.028 29 V CA -0.582 61.766 62.300 0.080 0.000 0.810 29 V CB 0.713 32.576 31.823 0.067 0.000 1.043 29 V HN 0.423 nan 8.190 nan 0.000 0.453 30 K N 3.159 123.631 120.400 0.120 0.000 2.372 30 K HA 0.137 4.457 4.320 0.000 0.000 0.200 30 K C 0.397 177.152 176.600 0.257 0.000 1.022 30 K CA 0.192 56.564 56.287 0.142 0.000 1.125 30 K CB 0.064 32.646 32.500 0.137 0.000 0.855 30 K HN 0.687 nan 8.250 nan 0.000 0.524 31 N N 1.818 120.681 118.700 0.271 0.000 2.268 31 N HA 0.047 4.788 4.740 0.000 0.000 0.204 31 N C -0.601 175.139 175.510 0.384 0.000 1.124 31 N CA -0.186 53.091 53.050 0.377 0.000 0.838 31 N CB 0.293 38.941 38.487 0.270 0.000 0.994 31 N HN 0.126 nan 8.380 nan 0.000 0.489 32 K N 0.710 121.225 120.400 0.191 0.000 2.502 32 K HA 0.490 4.810 4.320 0.000 0.000 0.257 32 K C -0.655 175.875 176.600 -0.116 0.000 0.938 32 K CA -0.831 55.570 56.287 0.190 0.000 0.819 32 K CB 2.766 35.356 32.500 0.149 0.000 1.333 32 K HN 0.075 nan 8.250 nan 0.000 0.434 33 I N -1.469 118.992 120.570 -0.181 0.000 2.693 33 I HA 0.485 4.655 4.170 0.000 0.000 0.303 33 I C 0.165 176.256 176.117 -0.044 0.000 1.025 33 I CA -0.632 60.545 61.300 -0.206 0.000 1.086 33 I CB 2.069 39.872 38.000 -0.328 0.000 1.268 33 I HN 0.670 nan 8.210 nan 0.000 0.440 34 S N 3.829 119.523 115.700 -0.010 0.000 2.603 34 S HA 0.278 4.748 4.470 0.000 0.000 0.268 34 S C 0.809 175.443 174.600 0.058 0.000 1.317 34 S CA -0.541 57.670 58.200 0.019 0.000 1.012 34 S CB 1.477 64.691 63.200 0.023 0.000 0.926 34 S HN 0.816 nan 8.310 nan 0.000 0.539 35 K N 1.206 121.633 120.400 0.044 0.000 2.059 35 K HA -0.161 4.159 4.320 0.000 0.000 0.212 35 K C 2.514 179.185 176.600 0.117 0.000 1.050 35 K CA 1.887 58.220 56.287 0.077 0.000 0.927 35 K CB -0.638 31.886 32.500 0.040 0.000 0.714 35 K HN 0.778 nan 8.250 nan 0.000 0.447 36 S N 0.372 116.118 115.700 0.077 0.000 2.406 36 S HA -0.062 4.408 4.470 0.000 0.000 0.228 36 S C 2.080 176.729 174.600 0.082 0.000 1.020 36 S CA 1.345 59.585 58.200 0.067 0.000 0.965 36 S CB -0.035 63.192 63.200 0.045 0.000 0.798 36 S HN 0.135 nan 8.310 nan 0.000 0.488 37 S N 0.865 116.627 115.700 0.103 0.000 2.368 37 S HA 0.054 4.525 4.470 0.000 0.000 0.224 37 S C 1.299 175.945 174.600 0.078 0.000 1.029 37 S CA 1.112 59.404 58.200 0.153 0.000 0.988 37 S CB -0.679 62.624 63.200 0.172 0.000 0.838 37 S HN 0.620 nan 8.310 nan 0.000 0.462 38 F N 2.671 122.573 119.950 -0.079 0.000 2.065 38 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 38 F C 2.355 178.066 175.800 -0.149 0.000 1.112 38 F CA 1.620 59.533 58.000 -0.145 0.000 1.212 38 F CB -0.263 38.705 39.000 -0.052 0.000 0.975 38 F HN 0.039 nan 8.300 nan 0.000 0.476 39 R N -0.114 120.364 120.500 -0.036 0.000 2.105 39 R HA -0.215 4.125 4.340 0.000 0.000 0.239 39 R C 2.325 178.536 176.300 -0.150 0.000 1.135 39 R CA 1.675 57.714 56.100 -0.100 0.000 0.967 39 R CB -0.588 29.713 30.300 0.003 0.000 0.861 39 R HN 0.501 nan 8.270 nan 0.000 0.442 40 E N 0.905 121.049 120.200 -0.094 0.000 2.077 40 E HA -0.239 4.112 4.350 0.000 0.000 0.193 40 E C 2.033 178.543 176.600 -0.149 0.000 0.989 40 E CA 1.179 57.554 56.400 -0.042 0.000 0.800 40 E CB -0.045 29.712 29.700 0.095 0.000 0.746 40 E HN 0.266 nan 8.360 nan 0.000 0.452 41 M N 0.608 119.917 119.600 -0.485 0.000 2.175 41 M HA -0.141 4.339 4.480 0.000 0.000 0.264 41 M C 1.947 177.972 176.300 -0.459 0.000 1.063 41 M CA 1.174 56.006 55.300 -0.779 0.000 1.119 41 M CB -0.045 31.684 32.600 -1.452 0.000 1.377 41 M HN 0.229 nan 8.290 nan 0.000 0.415 42 L N 0.061 120.981 121.223 -0.504 0.000 2.017 42 L HA -0.234 4.106 4.340 0.000 0.000 0.208 42 L C 2.776 179.516 176.870 -0.217 0.000 1.073 42 L CA 1.621 56.224 54.840 -0.394 0.000 0.745 42 L CB -1.118 40.673 42.059 -0.447 0.000 0.894 42 L HN 0.489 nan 8.230 nan 0.000 0.432 43 Q N 0.064 119.756 119.800 -0.179 0.000 2.061 43 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 43 Q C 2.260 178.215 176.000 -0.074 0.000 0.984 43 Q CA 1.686 57.427 55.803 -0.104 0.000 0.846 43 Q CB 0.052 28.743 28.738 -0.079 0.000 0.902 43 Q HN 0.349 nan 8.270 nan 0.000 0.421 44 K N -0.140 120.224 120.400 -0.060 0.000 2.098 44 K HA -0.069 4.251 4.320 0.000 0.000 0.203 44 K C 1.639 178.247 176.600 0.013 0.000 1.051 44 K CA 0.711 56.998 56.287 -0.001 0.000 0.957 44 K CB 0.378 32.920 32.500 0.070 0.000 0.738 44 K HN 0.085 nan 8.250 nan 0.000 0.447 45 E N 0.175 120.364 120.200 -0.019 0.000 2.340 45 E HA 0.038 4.388 4.350 0.000 0.000 0.194 45 E C 1.205 177.809 176.600 0.006 0.000 0.996 45 E CA 0.404 56.810 56.400 0.011 0.000 0.869 45 E CB 0.565 30.262 29.700 -0.004 0.000 0.835 45 E HN 0.239 nan 8.360 nan 0.000 0.493 46 L N 2.313 123.514 121.223 -0.037 0.000 3.168 46 L HA 0.150 4.490 4.340 0.000 0.000 0.277 46 L C 1.281 178.146 176.870 -0.009 0.000 1.245 46 L CA -0.093 54.731 54.840 -0.027 0.000 1.035 46 L CB 0.165 42.170 42.059 -0.090 0.000 1.399 46 L HN 0.020 nan 8.230 nan 0.000 0.580 47 N N -1.016 117.681 118.700 -0.005 0.000 2.463 47 N HA -0.163 4.577 4.740 0.000 0.000 0.181 47 N C 1.234 176.680 175.510 -0.107 0.000 1.078 47 N CA 0.677 53.684 53.050 -0.072 0.000 0.902 47 N CB 0.024 38.450 38.487 -0.102 0.000 0.970 47 N HN 0.359 nan 8.380 nan 0.000 0.451 48 H N 1.361 120.412 119.070 -0.032 0.000 2.256 48 H HA 0.082 4.638 4.556 0.001 0.000 0.299 48 H C 2.018 177.327 175.328 -0.032 0.000 1.071 48 H CA 2.118 58.150 56.048 -0.027 0.000 1.280 48 H CB -0.320 29.430 29.762 -0.021 0.000 1.370 48 H HN 0.155 nan 8.280 nan 0.000 0.490 49 M N -0.090 119.570 119.600 0.100 0.000 2.460 49 M HA -0.047 4.433 4.480 0.000 0.000 0.263 49 M C 0.327 176.626 176.300 -0.001 0.000 1.071 49 M CA 0.814 56.133 55.300 0.030 0.000 1.096 49 M CB 0.200 32.799 32.600 -0.002 0.000 1.408 49 M HN 0.091 nan 8.290 nan 0.000 0.463 50 L N -0.005 121.211 121.223 -0.013 0.000 2.928 50 L HA 0.144 4.484 4.340 0.000 0.000 0.246 50 L C 1.981 178.829 176.870 -0.036 0.000 1.239 50 L CA 0.270 55.090 54.840 -0.034 0.000 1.035 50 L CB -0.489 41.537 42.059 -0.055 0.000 1.360 50 L HN 0.190 nan 8.230 nan 0.000 0.529 51 S N -2.288 113.394 115.700 -0.029 0.000 2.370 51 S HA -0.146 4.324 4.470 0.000 0.000 0.226 51 S C 1.117 175.702 174.600 -0.025 0.000 1.033 51 S CA 0.574 58.754 58.200 -0.033 0.000 1.011 51 S CB -0.198 62.982 63.200 -0.034 0.000 0.852 51 S HN 0.487 nan 8.310 nan 0.000 0.457 52 D N 0.449 120.838 120.400 -0.018 0.000 2.243 52 D HA 0.143 4.783 4.640 0.000 0.000 0.237 52 D C 0.948 177.236 176.300 -0.019 0.000 1.364 52 D CA 0.986 54.977 54.000 -0.016 0.000 0.927 52 D CB 0.368 41.161 40.800 -0.012 0.000 1.216 52 D HN 0.164 nan 8.370 nan 0.000 0.517 53 T N -1.634 112.910 114.554 -0.017 0.000 2.969 53 T HA 0.265 4.616 4.350 0.000 0.000 0.258 53 T C 1.347 176.039 174.700 -0.014 0.000 0.962 53 T CA 0.479 62.569 62.100 -0.017 0.000 0.903 53 T CB 0.066 68.925 68.868 -0.016 0.000 1.177 53 T HN 0.404 nan 8.240 nan 0.000 0.511 54 G N 1.768 110.561 108.800 -0.012 0.000 2.402 54 G HA2 -0.157 3.804 3.960 0.000 0.000 0.216 54 G HA3 -0.157 3.804 3.960 0.000 0.000 0.216 54 G C 1.562 176.454 174.900 -0.013 0.000 1.162 54 G CA 0.523 45.616 45.100 -0.011 0.000 0.777 54 G HN 0.385 nan 8.290 nan 0.000 0.539 55 N N 0.670 119.361 118.700 -0.016 0.000 2.084 55 N HA -0.075 4.665 4.740 0.000 0.000 0.190 55 N C 2.230 177.727 175.510 -0.023 0.000 1.030 55 N CA 0.782 53.820 53.050 -0.020 0.000 0.849 55 N CB -0.364 38.110 38.487 -0.021 0.000 1.012 55 N HN 0.260 nan 8.380 nan 0.000 0.423 56 R N 1.160 121.646 120.500 -0.024 0.000 2.092 56 R HA -0.044 4.296 4.340 0.000 0.000 0.231 56 R C 2.209 178.497 176.300 -0.020 0.000 1.119 56 R CA 1.002 57.085 56.100 -0.028 0.000 0.970 56 R CB -0.021 30.260 30.300 -0.032 0.000 0.864 56 R HN 0.277 nan 8.270 nan 0.000 0.440 57 K N 0.264 120.655 120.400 -0.015 0.000 2.031 57 K HA -0.057 4.263 4.320 0.000 0.000 0.205 57 K C 1.927 178.524 176.600 -0.004 0.000 1.049 57 K CA 1.405 57.687 56.287 -0.009 0.000 0.939 57 K CB -0.105 32.391 32.500 -0.007 0.000 0.717 57 K HN 0.100 nan 8.250 nan 0.000 0.438 58 A N 1.439 124.255 122.820 -0.007 0.000 1.933 58 A HA -0.056 4.264 4.320 0.000 0.000 0.218 58 A C 2.359 179.944 177.584 0.002 0.000 1.175 58 A CA 1.722 53.756 52.037 -0.004 0.000 0.628 58 A CB -0.777 18.218 19.000 -0.008 0.000 0.814 58 A HN 0.537 nan 8.150 nan 0.000 0.444 59 A N 0.756 123.576 122.820 -0.001 0.000 1.852 59 A HA -0.293 4.027 4.320 0.000 0.000 0.217 59 A C 1.750 179.359 177.584 0.042 0.000 1.215 59 A CA 2.004 54.050 52.037 0.015 0.000 0.641 59 A CB -0.960 18.032 19.000 -0.013 0.000 0.838 59 A HN 0.497 nan 8.150 nan 0.000 0.450 60 D N 0.088 120.506 120.400 0.029 0.000 2.221 60 D HA -0.157 4.483 4.640 0.000 0.000 0.204 60 D C 1.765 178.085 176.300 0.033 0.000 0.982 60 D CA 1.726 55.750 54.000 0.039 0.000 0.857 60 D CB -0.306 40.506 40.800 0.021 0.000 0.934 60 D HN 0.780 nan 8.370 nan 0.000 0.475 61 K N 0.278 120.691 120.400 0.021 0.000 2.365 61 K HA 0.008 4.328 4.320 0.000 0.000 0.199 61 K C 2.075 178.686 176.600 0.017 0.000 1.045 61 K CA 0.486 56.782 56.287 0.015 0.000 0.962 61 K CB -0.204 32.300 32.500 0.007 0.000 0.759 61 K HN 0.117 nan 8.250 nan 0.000 0.469 62 L N 0.758 121.997 121.223 0.027 0.000 2.127 62 L HA 0.029 4.369 4.340 0.000 0.000 0.203 62 L C 2.298 179.178 176.870 0.017 0.000 1.080 62 L CA 0.770 55.622 54.840 0.019 0.000 0.768 62 L CB -0.285 41.786 42.059 0.021 0.000 0.924 62 L HN 0.100 nan 8.230 nan 0.000 0.444 63 I N -0.529 120.075 120.570 0.058 0.000 2.099 63 I HA -0.323 3.847 4.170 0.000 0.000 0.239 63 I C 2.755 178.883 176.117 0.019 0.000 1.066 63 I CA 1.402 62.735 61.300 0.055 0.000 1.324 63 I CB -0.464 37.628 38.000 0.154 0.000 1.037 63 I HN 0.395 nan 8.210 nan 0.000 0.401 64 Q N 1.625 121.441 119.800 0.026 0.000 2.124 64 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 64 Q C 1.780 177.783 176.000 0.005 0.000 0.977 64 Q CA 2.051 57.863 55.803 0.015 0.000 0.850 64 Q CB -0.510 28.238 28.738 0.017 0.000 0.901 64 Q HN 0.635 nan 8.270 nan 0.000 0.429 65 N N 0.682 119.384 118.700 0.003 0.000 2.512 65 N HA -0.109 4.631 4.740 0.000 0.000 0.183 65 N C 0.780 176.286 175.510 -0.007 0.000 1.073 65 N CA 0.031 53.081 53.050 -0.001 0.000 0.911 65 N CB -0.585 37.901 38.487 -0.002 0.000 0.964 65 N HN 0.108 nan 8.380 nan 0.000 0.447 66 L N 1.758 122.972 121.223 -0.015 0.000 2.489 66 L HA -0.001 4.340 4.340 0.000 0.000 0.285 66 L C 0.296 177.158 176.870 -0.014 0.000 1.259 66 L CA 0.555 55.380 54.840 -0.025 0.000 0.828 66 L CB 0.039 42.069 42.059 -0.048 0.000 1.094 66 L HN 0.130 nan 8.230 nan 0.000 0.524 67 D N 1.902 122.295 120.400 -0.012 0.000 2.383 67 D HA 0.215 4.856 4.640 0.000 0.000 0.252 67 D C -0.396 175.907 176.300 0.006 0.000 1.166 67 D CA 0.146 54.147 54.000 0.001 0.000 0.879 67 D CB 1.081 41.886 40.800 0.008 0.000 1.164 67 D HN 0.722 nan 8.370 nan 0.000 0.462 68 A N 3.871 126.697 122.820 0.010 0.000 2.425 68 A HA 0.266 4.587 4.320 0.000 0.000 0.249 68 A C 0.277 177.877 177.584 0.026 0.000 1.084 68 A CA -0.432 51.612 52.037 0.011 0.000 0.781 68 A CB 0.414 19.420 19.000 0.010 0.000 1.019 68 A HN 0.727 nan 8.150 nan 0.000 0.490 69 N N 1.085 119.800 118.700 0.025 0.000 2.277 69 N HA 0.097 4.837 4.740 0.000 0.000 0.286 69 N C 0.726 176.263 175.510 0.046 0.000 1.140 69 N CA -0.039 53.053 53.050 0.070 0.000 0.799 69 N CB 0.614 39.166 38.487 0.108 0.000 1.596 69 N HN 0.852 nan 8.380 nan 0.000 0.473 70 H N 0.573 119.650 119.070 0.013 0.000 2.463 70 H HA -0.306 4.251 4.556 0.001 0.000 0.271 70 H C -0.180 175.158 175.328 0.017 0.000 1.096 70 H CA 2.707 58.764 56.048 0.015 0.000 0.976 70 H CB -0.177 29.595 29.762 0.016 0.000 1.287 70 H HN 0.859 nan 8.280 nan 0.000 0.507 71 D N -2.314 117.863 120.400 -0.373 0.000 2.006 71 D HA 0.096 4.737 4.640 0.000 0.000 0.470 71 D C 1.691 177.869 176.300 -0.202 0.000 0.943 71 D CA 1.257 55.015 54.000 -0.404 0.000 0.970 71 D CB -0.249 40.082 40.800 -0.781 0.000 1.599 71 D HN 0.419 nan 8.370 nan 0.000 0.516 72 G N 1.098 109.806 108.800 -0.153 0.000 2.168 72 G HA2 -0.358 3.602 3.960 0.000 0.000 0.263 72 G HA3 -0.358 3.602 3.960 0.000 0.000 0.263 72 G C 0.501 175.368 174.900 -0.055 0.000 0.977 72 G CA 0.756 45.813 45.100 -0.072 0.000 0.659 72 G HN 0.519 nan 8.290 nan 0.000 0.533 73 R N -0.832 119.628 120.500 -0.065 0.000 2.517 73 R HA 0.773 5.113 4.340 0.000 0.000 0.250 73 R C 0.589 176.892 176.300 0.004 0.000 1.213 73 R CA -0.538 55.548 56.100 -0.024 0.000 1.146 73 R CB 0.491 30.783 30.300 -0.013 0.000 1.279 73 R HN 0.220 nan 8.270 nan 0.000 0.597 74 I N 1.348 121.940 120.570 0.037 0.000 2.382 74 I HA 0.173 4.343 4.170 0.000 0.000 0.286 74 I C 0.247 176.494 176.117 0.217 0.000 1.002 74 I CA -0.474 60.861 61.300 0.058 0.000 1.135 74 I CB 1.779 39.758 38.000 -0.036 0.000 1.288 74 I HN 0.712 nan 8.210 nan 0.000 0.448 75 S N 5.276 121.071 115.700 0.158 0.000 2.626 75 S HA 0.138 4.608 4.470 0.000 0.000 0.257 75 S C 0.885 175.489 174.600 0.008 0.000 1.288 75 S CA -0.171 58.129 58.200 0.167 0.000 0.980 75 S CB 0.656 63.919 63.200 0.105 0.000 0.975 75 S HN 0.598 nan 8.310 nan 0.000 0.577 76 F N 0.756 120.447 119.950 -0.431 0.000 2.259 76 F HA 0.027 4.555 4.527 0.001 0.000 0.298 76 F C 1.691 177.383 175.800 -0.181 0.000 1.088 76 F CA 1.548 59.025 58.000 -0.872 0.000 1.358 76 F CB -0.338 38.193 39.000 -0.780 0.000 1.040 76 F HN 0.555 nan 8.300 nan 0.000 0.505 77 D N 0.329 120.772 120.400 0.071 0.000 2.183 77 D HA -0.130 4.510 4.640 0.000 0.000 0.203 77 D C 2.086 178.401 176.300 0.026 0.000 0.969 77 D CA 1.126 55.171 54.000 0.075 0.000 0.842 77 D CB -0.226 40.621 40.800 0.079 0.000 0.957 77 D HN 0.462 nan 8.370 nan 0.000 0.484 78 E N -0.514 119.686 120.200 0.000 0.000 2.106 78 E HA -0.181 4.170 4.350 0.000 0.000 0.192 78 E C 1.911 178.470 176.600 -0.068 0.000 0.984 78 E CA 0.509 56.892 56.400 -0.027 0.000 0.806 78 E CB -0.119 29.562 29.700 -0.032 0.000 0.750 78 E HN 0.428 nan 8.360 nan 0.000 0.458 79 Y N 0.015 120.183 120.300 -0.220 0.000 2.242 79 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 79 Y C 1.991 177.794 175.900 -0.162 0.000 1.137 79 Y CA 1.235 59.216 58.100 -0.198 0.000 1.181 79 Y CB -0.460 37.960 38.460 -0.066 0.000 0.989 79 Y HN 0.165 nan 8.280 nan 0.000 0.527 80 W N 1.615 122.585 121.300 -0.550 0.000 2.380 80 W HA -0.205 4.455 4.660 0.001 0.000 0.317 80 W C 1.851 178.161 176.519 -0.348 0.000 1.196 80 W CA 2.625 59.592 57.345 -0.630 0.000 1.307 80 W CB -0.731 28.442 29.460 -0.478 0.000 1.157 80 W HN 0.099 nan 8.180 nan 0.000 0.483 81 T N 2.142 116.692 114.554 -0.006 0.000 2.737 81 T HA -0.239 4.111 4.350 0.000 0.000 0.269 81 T C 1.918 176.544 174.700 -0.123 0.000 1.040 81 T CA 1.916 64.001 62.100 -0.024 0.000 1.142 81 T CB -0.524 68.346 68.868 0.002 0.000 0.861 81 T HN 0.102 nan 8.240 nan 0.000 0.456 82 L N 0.090 121.220 121.223 -0.155 0.000 2.049 82 L HA -0.005 4.336 4.340 0.000 0.000 0.203 82 L C 2.359 179.159 176.870 -0.116 0.000 1.074 82 L CA 0.577 55.358 54.840 -0.097 0.000 0.749 82 L CB -0.432 41.596 42.059 -0.051 0.000 0.907 82 L HN 0.156 nan 8.230 nan 0.000 0.439 83 I N 0.531 120.956 120.570 -0.243 0.000 2.182 83 I HA -0.317 3.853 4.170 0.000 0.000 0.248 83 I C 2.510 178.421 176.117 -0.344 0.000 1.073 83 I CA 2.059 63.139 61.300 -0.367 0.000 1.335 83 I CB -2.041 35.527 38.000 -0.720 0.000 1.031 83 I HN 0.332 nan 8.210 nan 0.000 0.420 84 G N -0.048 108.519 108.800 -0.389 0.000 2.443 84 G HA2 -0.088 3.873 3.960 0.000 0.000 0.219 84 G HA3 -0.088 3.873 3.960 0.000 0.000 0.219 84 G C 1.704 176.523 174.900 -0.135 0.000 1.131 84 G CA 0.706 45.650 45.100 -0.260 0.000 0.775 84 G HN 0.522 nan 8.290 nan 0.000 0.547 85 G N 0.729 109.468 108.800 -0.102 0.000 2.484 85 G HA2 -0.048 3.912 3.960 0.000 0.000 0.218 85 G HA3 -0.048 3.912 3.960 0.000 0.000 0.218 85 G C 1.641 176.506 174.900 -0.058 0.000 1.130 85 G CA 0.466 45.529 45.100 -0.061 0.000 0.784 85 G HN 0.451 nan 8.290 nan 0.000 0.543 86 I N 0.604 121.129 120.570 -0.075 0.000 2.193 86 I HA -0.102 4.068 4.170 0.000 0.000 0.240 86 I C 3.086 179.156 176.117 -0.078 0.000 1.084 86 I CA 1.714 62.972 61.300 -0.069 0.000 1.365 86 I CB -0.258 37.694 38.000 -0.080 0.000 1.064 86 I HN 0.265 nan 8.210 nan 0.000 0.410 87 T N -0.483 114.005 114.554 -0.110 0.000 2.978 87 T HA 0.008 4.358 4.350 0.000 0.000 0.262 87 T C 1.966 176.621 174.700 -0.074 0.000 1.063 87 T CA 1.085 63.124 62.100 -0.102 0.000 1.140 87 T CB -0.489 68.296 68.868 -0.138 0.000 0.886 87 T HN 0.397 nan 8.240 nan 0.000 0.470 88 G N 2.210 110.966 108.800 -0.073 0.000 2.446 88 G HA2 -0.102 3.858 3.960 0.000 0.000 0.217 88 G HA3 -0.102 3.858 3.960 0.000 0.000 0.217 88 G C -0.437 174.445 174.900 -0.030 0.000 1.168 88 G CA 0.703 45.775 45.100 -0.047 0.000 0.771 88 G HN 0.503 nan 8.290 nan 0.000 0.551 89 P HA 0.109 nan 4.420 nan 0.000 0.239 89 P C 1.067 178.359 177.300 -0.013 0.000 1.184 89 P CA 0.584 63.673 63.100 -0.017 0.000 0.760 89 P CB 0.143 31.833 31.700 -0.017 0.000 0.884 90 I N -2.319 118.241 120.570 -0.017 0.000 4.154 90 I HA 0.176 4.346 4.170 0.000 0.000 0.334 90 I C 1.711 177.827 176.117 -0.001 0.000 1.371 90 I CA 0.003 61.297 61.300 -0.010 0.000 1.110 90 I CB 0.289 38.279 38.000 -0.016 0.000 1.085 90 I HN -0.161 nan 8.210 nan 0.000 0.398 91 A N 1.077 123.895 122.820 -0.004 0.000 1.877 91 A HA -0.258 4.062 4.320 0.000 0.000 0.216 91 A C 2.279 179.884 177.584 0.035 0.000 1.186 91 A CA 1.872 53.912 52.037 0.004 0.000 0.620 91 A CB -0.407 18.585 19.000 -0.013 0.000 0.822 91 A HN 0.382 nan 8.150 nan 0.000 0.443 92 K N -0.523 119.896 120.400 0.032 0.000 2.152 92 K HA -0.160 4.160 4.320 0.000 0.000 0.206 92 K C 1.563 178.209 176.600 0.077 0.000 1.048 92 K CA 1.622 57.949 56.287 0.066 0.000 0.933 92 K CB -0.290 32.236 32.500 0.042 0.000 0.721 92 K HN 0.365 nan 8.250 nan 0.000 0.447 93 L N 0.714 121.962 121.223 0.042 0.000 2.179 93 L HA -0.027 4.313 4.340 0.000 0.000 0.208 93 L C 2.124 179.012 176.870 0.029 0.000 1.096 93 L CA 1.005 55.861 54.840 0.026 0.000 0.779 93 L CB -0.242 41.823 42.059 0.011 0.000 0.922 93 L HN 0.129 nan 8.230 nan 0.000 0.443 94 I N -1.009 119.586 120.570 0.041 0.000 2.252 94 I HA -0.284 3.886 4.170 0.000 0.000 0.245 94 I C 2.689 178.851 176.117 0.075 0.000 1.102 94 I CA 1.198 62.520 61.300 0.037 0.000 1.385 94 I CB -0.190 37.826 38.000 0.027 0.000 1.064 94 I HN 0.357 nan 8.210 nan 0.000 0.414 95 H N 0.980 120.043 119.070 -0.011 0.000 2.343 95 H HA -0.083 4.473 4.556 0.000 0.000 0.303 95 H C 1.980 177.304 175.328 -0.006 0.000 1.068 95 H CA 1.583 57.627 56.048 -0.007 0.000 1.359 95 H CB -0.071 29.688 29.762 -0.005 0.000 1.402 95 H HN 0.211 nan 8.280 nan 0.000 0.515 96 E N -0.258 119.880 120.200 -0.104 0.000 2.136 96 E HA -0.379 3.971 4.350 0.000 0.000 0.208 96 E C 2.171 178.696 176.600 -0.125 0.000 1.035 96 E CA 1.871 58.186 56.400 -0.141 0.000 0.838 96 E CB -0.094 29.582 29.700 -0.039 0.000 0.748 96 E HN 0.547 nan 8.360 nan 0.000 0.459 97 Q N 0.454 120.212 119.800 -0.069 0.000 2.172 97 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 97 Q C 1.798 177.759 176.000 -0.065 0.000 0.964 97 Q CA 1.132 56.903 55.803 -0.053 0.000 0.855 97 Q CB 0.184 28.907 28.738 -0.026 0.000 0.918 97 Q HN 0.140 nan 8.270 nan 0.000 0.444 98 E N 0.323 120.479 120.200 -0.074 0.000 2.058 98 E HA -0.207 4.144 4.350 0.000 0.000 0.194 98 E C 1.969 178.511 176.600 -0.097 0.000 0.997 98 E CA 1.188 57.548 56.400 -0.066 0.000 0.801 98 E CB -0.213 29.477 29.700 -0.017 0.000 0.746 98 E HN 0.501 nan 8.360 nan 0.000 0.450 99 Q N 0.764 120.451 119.800 -0.188 0.000 2.082 99 Q HA -0.239 4.102 4.340 0.000 0.000 0.211 99 Q C 2.067 178.009 176.000 -0.096 0.000 1.002 99 Q CA 1.327 57.031 55.803 -0.165 0.000 0.868 99 Q CB -0.579 28.017 28.738 -0.238 0.000 0.931 99 Q HN 0.336 nan 8.270 nan 0.000 0.414 100 Q N 0.425 120.174 119.800 -0.085 0.000 2.028 100 Q HA -0.196 4.144 4.340 0.000 0.000 0.215 100 Q C 1.898 177.875 176.000 -0.038 0.000 1.041 100 Q CA 2.049 57.821 55.803 -0.052 0.000 0.897 100 Q CB -0.787 27.925 28.738 -0.042 0.000 1.017 100 Q HN 0.567 nan 8.270 nan 0.000 0.418 101 S N -0.483 115.197 115.700 -0.035 0.000 2.354 101 S HA 0.238 4.708 4.470 0.000 0.000 0.209 101 S C 0.966 175.551 174.600 -0.024 0.000 1.248 101 S CA -0.397 57.788 58.200 -0.025 0.000 1.211 101 S CB -0.091 63.096 63.200 -0.021 0.000 0.896 101 S HN 0.187 nan 8.310 nan 0.000 0.447 102 S N 0.000 115.689 115.700 -0.018 0.000 2.498 102 S HA 0.000 4.470 4.470 0.000 0.000 0.327 102 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 102 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517