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 2b10_1_B DATA FIRST_RESID -4 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMASGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.722 174.700 0.037 0.000 1.109 -4 T CA 0.000 62.129 62.100 0.048 0.000 1.349 -4 T CB 0.000 68.972 68.868 0.173 0.000 0.612 -3 E N 0.884 121.142 120.200 0.096 0.000 2.152 -3 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 -3 E C 0.643 177.310 176.600 0.112 0.000 0.983 -3 E CA 0.653 57.104 56.400 0.086 0.000 0.818 -3 E CB -0.393 29.363 29.700 0.093 0.000 0.758 -3 E HN 0.621 nan 8.360 nan 0.000 0.467 -2 F N 0.766 120.723 119.950 0.011 0.000 2.412 -2 F HA 0.384 4.911 4.527 -0.000 0.000 0.348 -2 F C 0.870 176.670 175.800 0.000 0.000 1.102 -2 F CA -1.130 56.876 58.000 0.011 0.000 1.196 -2 F CB 1.097 40.106 39.000 0.015 0.000 1.144 -2 F HN -0.286 nan 8.300 nan 0.000 0.541 -1 K N 3.617 123.685 120.400 -0.554 0.000 2.217 -1 K HA 0.588 4.908 4.320 -0.000 0.000 0.186 -1 K C -0.564 175.355 176.600 -1.136 0.000 1.082 -1 K CA 0.647 56.566 56.287 -0.613 0.000 1.075 -1 K CB -0.562 31.758 32.500 -0.300 0.000 1.448 -1 K HN 0.964 nan 8.250 nan 0.000 0.464 0 A N -2.059 120.310 122.820 -0.751 0.000 2.259 0 A HA 0.456 4.776 4.320 -0.000 0.000 0.276 0 A C -0.116 177.342 177.584 -0.210 0.000 0.938 0 A CA 0.144 51.877 52.037 -0.507 0.000 0.750 0 A CB -0.007 18.771 19.000 -0.370 0.000 0.919 0 A HN 0.535 nan 8.150 nan 0.000 0.346 1 G N 0.092 108.846 108.800 -0.077 0.000 3.302 1 G HA2 0.508 4.468 3.960 -0.000 0.000 0.137 1 G HA3 0.508 4.468 3.960 -0.000 0.000 0.137 1 G C 0.101 175.006 174.900 0.009 0.000 1.353 1 G CA 0.834 45.913 45.100 -0.035 0.000 0.965 1 G HN 1.462 nan 8.290 nan 0.000 0.564 2 S N 0.872 116.596 115.700 0.040 0.000 2.433 2 S HA 0.627 5.097 4.470 -0.000 0.000 0.310 2 S C 0.804 175.460 174.600 0.094 0.000 1.097 2 S CA 0.235 58.466 58.200 0.051 0.000 1.103 2 S CB 1.560 64.777 63.200 0.028 0.000 0.992 2 S HN 0.849 nan 8.310 nan 0.000 0.469 3 A N 4.283 127.161 122.820 0.097 0.000 2.063 3 A HA 0.218 4.538 4.320 -0.000 0.000 0.211 3 A C 1.706 179.364 177.584 0.123 0.000 1.177 3 A CA 0.487 52.634 52.037 0.184 0.000 0.759 3 A CB -0.099 18.987 19.000 0.144 0.000 0.857 3 A HN 0.634 nan 8.150 nan 0.000 0.468 4 K N 0.418 120.840 120.400 0.037 0.000 2.098 4 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 4 K C 1.921 178.481 176.600 -0.066 0.000 1.051 4 K CA 1.565 57.843 56.287 -0.015 0.000 0.957 4 K CB -0.098 32.401 32.500 -0.002 0.000 0.738 4 K HN 0.439 nan 8.250 nan 0.000 0.447 5 K N 0.218 120.591 120.400 -0.045 0.000 2.186 5 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 5 K C 1.878 178.428 176.600 -0.083 0.000 1.052 5 K CA 1.316 57.574 56.287 -0.050 0.000 0.965 5 K CB -0.315 32.175 32.500 -0.017 0.000 0.746 5 K HN 0.130 nan 8.250 nan 0.000 0.457 6 G N -0.232 108.513 108.800 -0.092 0.000 2.598 6 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.215 6 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.215 6 G C 1.419 176.044 174.900 -0.459 0.000 1.131 6 G CA 0.500 45.535 45.100 -0.109 0.000 0.785 6 G HN 0.393 nan 8.290 nan 0.000 0.539 7 A N 0.700 123.113 122.820 -0.679 0.000 2.067 7 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 7 A C 2.552 179.943 177.584 -0.322 0.000 1.156 7 A CA 2.158 53.665 52.037 -0.884 0.000 0.683 7 A CB -0.488 18.160 19.000 -0.587 0.000 0.808 7 A HN 0.438 nan 8.150 nan 0.000 0.455 8 T N -3.203 111.238 114.554 -0.187 0.000 2.976 8 T HA 0.057 4.407 4.350 -0.000 0.000 0.257 8 T C 1.624 176.294 174.700 -0.049 0.000 1.051 8 T CA 0.919 62.968 62.100 -0.085 0.000 1.141 8 T CB -0.321 68.509 68.868 -0.062 0.000 0.881 8 T HN 0.050 nan 8.240 nan 0.000 0.461 9 L N 0.134 121.332 121.223 -0.042 0.000 2.201 9 L HA 0.298 4.638 4.340 -0.000 0.000 0.212 9 L C 2.045 178.945 176.870 0.049 0.000 1.105 9 L CA 1.186 56.027 54.840 0.001 0.000 0.775 9 L CB -0.964 41.109 42.059 0.023 0.000 0.913 9 L HN 0.358 nan 8.230 nan 0.000 0.440 10 F N 0.373 120.252 119.950 -0.118 0.000 2.179 10 F HA -0.133 4.394 4.527 0.000 0.000 0.292 10 F C 2.500 178.265 175.800 -0.057 0.000 1.089 10 F CA 1.279 59.248 58.000 -0.051 0.000 1.295 10 F CB -0.092 38.930 39.000 0.036 0.000 1.041 10 F HN 0.040 nan 8.300 nan 0.000 0.487 11 K N -0.138 120.322 120.400 0.101 0.000 2.211 11 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 11 K C 1.509 178.068 176.600 -0.069 0.000 1.050 11 K CA 1.887 58.182 56.287 0.013 0.000 0.945 11 K CB -0.591 31.938 32.500 0.048 0.000 0.732 11 K HN 0.428 nan 8.250 nan 0.000 0.451 12 T N -1.777 112.733 114.554 -0.073 0.000 3.021 12 T HA 0.157 4.507 4.350 -0.000 0.000 0.245 12 T C 1.871 176.502 174.700 -0.115 0.000 1.028 12 T CA -0.161 61.891 62.100 -0.079 0.000 1.139 12 T CB 0.044 68.879 68.868 -0.054 0.000 0.884 12 T HN 0.198 nan 8.240 nan 0.000 0.457 13 R N -0.046 120.369 120.500 -0.141 0.000 2.312 13 R HA 0.328 4.668 4.340 -0.000 0.000 0.205 13 R C 1.322 177.438 176.300 -0.307 0.000 0.904 13 R CA 0.612 56.608 56.100 -0.175 0.000 1.052 13 R CB 0.044 30.267 30.300 -0.128 0.000 1.014 13 R HN 0.512 nan 8.270 nan 0.000 0.503 14 C N -1.708 117.315 119.300 -0.462 0.000 3.264 14 C HA 0.205 4.665 4.460 -0.000 0.000 0.555 14 C C 1.802 176.365 174.990 -0.711 0.000 1.349 14 C CA -0.543 57.979 59.018 -0.826 0.000 2.522 14 C CB -0.678 26.268 27.740 -1.325 0.000 3.588 14 C HN 0.227 nan 8.230 nan 0.000 0.547 15 L N 2.841 123.723 121.223 -0.569 0.000 2.450 15 L HA -0.157 4.183 4.340 -0.000 0.000 0.225 15 L C 2.673 179.448 176.870 -0.159 0.000 1.145 15 L CA 1.766 56.418 54.840 -0.313 0.000 0.801 15 L CB -0.441 41.522 42.059 -0.159 0.000 0.924 15 L HN 0.503 nan 8.230 nan 0.000 0.447 16 Q N -2.604 117.099 119.800 -0.163 0.000 2.541 16 Q HA -0.086 4.254 4.340 -0.000 0.000 0.215 16 Q C 1.336 177.298 176.000 -0.063 0.000 0.977 16 Q CA 1.125 56.872 55.803 -0.094 0.000 0.934 16 Q CB -0.401 28.284 28.738 -0.088 0.000 0.988 16 Q HN 0.586 nan 8.270 nan 0.000 0.521 17 C N -1.428 117.834 119.300 -0.063 0.000 3.166 17 C HA 0.152 4.612 4.460 -0.000 0.000 0.354 17 C C 0.642 175.658 174.990 0.042 0.000 2.030 17 C CA -0.483 58.538 59.018 0.005 0.000 1.866 17 C CB -0.409 27.369 27.740 0.063 0.000 2.020 17 C HN 0.525 nan 8.230 nan 0.000 0.618 18 H N 2.903 121.854 119.070 -0.197 0.000 3.237 18 H HA 0.112 4.668 4.556 -0.000 0.000 0.270 18 H C 0.415 175.722 175.328 -0.035 0.000 0.900 18 H CA 0.757 56.695 56.048 -0.184 0.000 1.415 18 H CB 0.286 29.736 29.762 -0.521 0.000 1.484 18 H HN 0.596 nan 8.280 nan 0.000 0.540 19 T N -0.574 114.075 114.554 0.158 0.000 2.913 19 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 19 T C 1.013 175.879 174.700 0.277 0.000 1.008 19 T CA -1.054 61.149 62.100 0.173 0.000 1.067 19 T CB 1.506 70.409 68.868 0.059 0.000 0.996 19 T HN 0.364 nan 8.240 nan 0.000 0.513 20 V N -0.714 119.335 119.914 0.225 0.000 2.838 20 V HA 0.597 4.717 4.120 -0.000 0.000 0.356 20 V C -0.107 176.053 176.094 0.109 0.000 1.302 20 V CA -0.434 61.987 62.300 0.202 0.000 1.495 20 V CB -1.757 30.192 31.823 0.210 0.000 1.505 20 V HN 1.165 nan 8.190 nan 0.000 0.574 21 E N 0.519 120.773 120.200 0.091 0.000 2.418 21 E HA 0.241 4.591 4.350 -0.000 0.000 0.283 21 E C -1.247 175.319 176.600 -0.057 0.000 1.178 21 E CA -0.801 55.611 56.400 0.020 0.000 0.929 21 E CB 1.122 30.822 29.700 0.001 0.000 1.177 21 E HN 0.398 nan 8.360 nan 0.000 0.429 22 K N 0.989 121.241 120.400 -0.246 0.000 2.295 22 K HA 0.490 4.810 4.320 -0.000 0.000 0.270 22 K C 0.907 177.393 176.600 -0.191 0.000 1.011 22 K CA 1.289 57.337 56.287 -0.398 0.000 0.953 22 K CB 0.696 32.814 32.500 -0.638 0.000 0.956 22 K HN 0.786 nan 8.250 nan 0.000 0.477 23 G N 1.886 110.594 108.800 -0.153 0.000 2.245 23 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 23 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 23 G C 0.513 175.340 174.900 -0.121 0.000 0.985 23 G CA 0.113 45.144 45.100 -0.115 0.000 0.625 23 G HN 1.042 nan 8.290 nan 0.000 0.536 24 G N 1.641 110.374 108.800 -0.112 0.000 2.349 24 G HA2 0.386 4.345 3.960 -0.000 0.000 0.232 24 G HA3 0.386 4.345 3.960 -0.000 0.000 0.232 24 G C -1.039 173.762 174.900 -0.165 0.000 1.240 24 G CA 0.465 45.509 45.100 -0.094 0.000 0.870 24 G HN 0.487 nan 8.290 nan 0.000 0.528 25 P HA 0.092 nan 4.420 nan 0.000 0.271 25 P C -0.375 176.821 177.300 -0.173 0.000 1.218 25 P CA -0.116 62.889 63.100 -0.158 0.000 0.780 25 P CB 0.821 32.487 31.700 -0.056 0.000 0.901 26 H N 1.593 120.618 119.070 -0.074 0.000 2.511 26 H HA 0.316 4.872 4.556 -0.000 0.000 0.346 26 H C 0.697 175.969 175.328 -0.093 0.000 1.128 26 H CA 0.051 55.988 56.048 -0.186 0.000 1.342 26 H CB 1.685 31.329 29.762 -0.197 0.000 1.470 26 H HN 0.463 nan 8.280 nan 0.000 0.546 27 K N 0.868 121.269 120.400 0.001 0.000 3.271 27 K HA 0.161 4.481 4.320 -0.000 0.000 0.309 27 K C 1.590 178.228 176.600 0.062 0.000 0.985 27 K CA -0.223 56.087 56.287 0.038 0.000 1.306 27 K CB 0.196 32.701 32.500 0.009 0.000 3.443 27 K HN 0.197 nan 8.250 nan 0.000 1.110 28 V N 1.149 121.085 119.914 0.038 0.000 2.626 28 V HA 0.010 4.130 4.120 -0.000 0.000 0.252 28 V C 1.164 177.290 176.094 0.054 0.000 1.067 28 V CA 1.383 63.723 62.300 0.068 0.000 1.081 28 V CB -0.265 31.582 31.823 0.040 0.000 0.686 28 V HN 0.598 nan 8.190 nan 0.000 0.468 29 G N -0.801 107.943 108.800 -0.094 0.000 2.642 29 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 29 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 29 G C -3.294 171.273 174.900 -0.555 0.000 1.341 29 G CA -1.457 43.459 45.100 -0.307 0.000 0.916 29 G HN 0.021 nan 8.290 nan 0.000 0.474 30 P HA 0.090 nan 4.420 nan 0.000 0.273 30 P C -0.258 176.941 177.300 -0.168 0.000 1.250 30 P CA -0.684 62.179 63.100 -0.396 0.000 0.793 30 P CB 0.635 32.123 31.700 -0.352 0.000 1.011 31 N N 1.294 119.962 118.700 -0.054 0.000 2.470 31 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 31 N C 0.440 175.921 175.510 -0.048 0.000 1.136 31 N CA -0.236 52.758 53.050 -0.093 0.000 0.961 31 N CB 0.219 38.614 38.487 -0.154 0.000 1.067 31 N HN 0.329 nan 8.380 nan 0.000 0.468 32 L N 2.613 123.799 121.223 -0.063 0.000 2.645 32 L HA 0.043 4.383 4.340 -0.000 0.000 0.235 32 L C 0.545 177.392 176.870 -0.039 0.000 1.150 32 L CA -0.073 54.712 54.840 -0.090 0.000 0.911 32 L CB -0.907 41.074 42.059 -0.130 0.000 1.077 32 L HN 0.580 nan 8.230 nan 0.000 0.438 33 H N 0.215 119.258 119.070 -0.045 0.000 2.767 33 H HA 0.296 4.852 4.556 -0.000 0.000 0.316 33 H C 1.148 176.472 175.328 -0.007 0.000 1.059 33 H CA 0.865 56.895 56.048 -0.028 0.000 1.461 33 H CB 0.759 30.506 29.762 -0.026 0.000 1.475 33 H HN 0.267 nan 8.280 nan 0.000 0.531 34 G N 4.411 113.139 108.800 -0.119 0.000 2.176 34 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 34 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 34 G C 0.962 175.867 174.900 0.009 0.000 1.024 34 G CA 0.526 45.628 45.100 0.003 0.000 0.755 34 G HN 0.633 nan 8.290 nan 0.000 0.507 35 I N -0.449 120.078 120.570 -0.072 0.000 2.286 35 I HA 0.285 4.455 4.170 -0.000 0.000 0.245 35 I C 1.167 177.199 176.117 -0.143 0.000 1.104 35 I CA 0.254 61.460 61.300 -0.158 0.000 1.397 35 I CB -0.167 37.599 38.000 -0.390 0.000 1.072 35 I HN 0.168 nan 8.210 nan 0.000 0.417 36 F N 1.348 121.288 119.950 -0.017 0.000 2.467 36 F HA 0.448 4.975 4.527 0.000 0.000 0.362 36 F C 1.502 177.301 175.800 -0.003 0.000 1.090 36 F CA 0.537 58.538 58.000 0.002 0.000 1.202 36 F CB 0.440 39.406 39.000 -0.058 0.000 1.113 36 F HN 0.228 nan 8.300 nan 0.000 0.541 37 G N 2.394 111.296 108.800 0.170 0.000 2.176 37 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 37 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 37 G C 0.185 175.083 174.900 -0.003 0.000 0.986 37 G CA -0.298 44.838 45.100 0.060 0.000 0.643 37 G HN 0.660 nan 8.290 nan 0.000 0.522 38 R N -0.112 120.399 120.500 0.018 0.000 2.778 38 R HA 0.643 4.983 4.340 -0.000 0.000 0.277 38 R C 0.030 176.307 176.300 -0.038 0.000 0.977 38 R CA -0.722 55.388 56.100 0.017 0.000 0.950 38 R CB 0.891 31.244 30.300 0.089 0.000 1.165 38 R HN 0.369 nan 8.270 nan 0.000 0.474 39 H N -0.384 118.661 119.070 -0.040 0.000 2.544 39 H HA 0.110 4.666 4.556 -0.000 0.000 0.365 39 H C -0.029 175.207 175.328 -0.154 0.000 1.268 39 H CA 0.476 56.416 56.048 -0.179 0.000 1.400 39 H CB 0.967 30.628 29.762 -0.169 0.000 1.538 39 H HN 0.574 nan 8.280 nan 0.000 0.597 40 S N 0.484 116.066 115.700 -0.196 0.000 2.505 40 S HA 0.358 4.828 4.470 -0.000 0.000 0.276 40 S C 1.033 175.522 174.600 -0.184 0.000 1.274 40 S CA -0.158 58.005 58.200 -0.062 0.000 1.053 40 S CB 0.371 63.427 63.200 -0.239 0.000 0.919 40 S HN 1.129 nan 8.310 nan 0.000 0.490 41 G N 2.493 111.057 108.800 -0.393 0.000 2.165 41 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.226 41 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.226 41 G C 0.409 174.917 174.900 -0.653 0.000 1.035 41 G CA 0.076 44.519 45.100 -1.096 0.000 0.744 41 G HN 0.627 nan 8.290 nan 0.000 0.501 42 Q N -0.924 118.728 119.800 -0.247 0.000 2.317 42 Q HA 0.442 4.782 4.340 -0.000 0.000 0.220 42 Q C 1.470 177.565 176.000 0.158 0.000 0.873 42 Q CA 0.711 56.509 55.803 -0.008 0.000 0.936 42 Q CB 0.788 29.550 28.738 0.040 0.000 1.105 42 Q HN 1.130 nan 8.270 nan 0.000 0.520 43 A N 2.737 125.749 122.820 0.320 0.000 2.491 43 A HA 0.146 4.466 4.320 -0.000 0.000 0.261 43 A C 0.283 178.099 177.584 0.387 0.000 1.101 43 A CA -0.222 52.041 52.037 0.377 0.000 0.772 43 A CB -0.291 18.978 19.000 0.447 0.000 1.043 43 A HN 0.274 nan 8.150 nan 0.000 0.501 44 E N 2.235 122.610 120.200 0.293 0.000 2.392 44 E HA 0.414 4.763 4.350 -0.000 0.000 0.264 44 E C 0.905 177.713 176.600 0.345 0.000 1.024 44 E CA -0.072 56.478 56.400 0.249 0.000 0.903 44 E CB 0.351 30.151 29.700 0.166 0.000 0.963 44 E HN 1.591 nan 8.360 nan 0.000 0.432 45 G N 1.626 110.561 108.800 0.226 0.000 2.176 45 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 45 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 45 G C -0.527 174.423 174.900 0.084 0.000 0.979 45 G CA 0.464 45.693 45.100 0.214 0.000 0.641 45 G HN 0.613 nan 8.290 nan 0.000 0.530 46 Y N 1.040 121.159 120.300 -0.301 0.000 2.487 46 Y HA 0.714 5.263 4.550 -0.000 0.000 0.337 46 Y C 0.096 175.854 175.900 -0.237 0.000 1.076 46 Y CA -1.067 56.695 58.100 -0.564 0.000 1.115 46 Y CB 2.258 39.995 38.460 -1.205 0.000 1.235 46 Y HN 0.156 nan 8.280 nan 0.000 0.468 47 S N 5.116 120.227 115.700 -0.981 0.000 2.474 47 S HA 0.442 4.912 4.470 -0.000 0.000 0.320 47 S C -1.393 172.671 174.600 -0.894 0.000 1.067 47 S CA -0.304 57.509 58.200 -0.645 0.000 1.127 47 S CB -0.625 62.310 63.200 -0.442 0.000 0.971 47 S HN 0.530 nan 8.310 nan 0.000 0.472 48 Y N 2.168 122.224 120.300 -0.405 0.000 2.354 48 Y HA 0.343 4.893 4.550 0.000 0.000 0.322 48 Y C 1.548 177.391 175.900 -0.095 0.000 1.253 48 Y CA -0.641 57.370 58.100 -0.148 0.000 1.272 48 Y CB 0.751 39.239 38.460 0.048 0.000 1.255 48 Y HN 0.571 nan 8.280 nan 0.000 0.500 49 T N -1.903 112.749 114.554 0.164 0.000 2.898 49 T HA 0.019 4.369 4.350 -0.000 0.000 0.301 49 T C 0.690 175.443 174.700 0.088 0.000 1.049 49 T CA -0.661 61.494 62.100 0.091 0.000 1.095 49 T CB 0.681 69.608 68.868 0.099 0.000 0.976 49 T HN 0.572 nan 8.240 nan 0.000 0.539 50 D N 1.714 122.139 120.400 0.042 0.000 2.133 50 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 50 D C 2.347 178.657 176.300 0.016 0.000 0.997 50 D CA 1.778 55.789 54.000 0.018 0.000 0.840 50 D CB -0.734 40.068 40.800 0.004 0.000 0.947 50 D HN 0.790 nan 8.370 nan 0.000 0.452 51 A N 1.046 123.887 122.820 0.034 0.000 1.978 51 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 51 A C 2.052 179.661 177.584 0.042 0.000 1.170 51 A CA 1.501 53.558 52.037 0.034 0.000 0.636 51 A CB -0.525 18.508 19.000 0.056 0.000 0.810 51 A HN 0.181 nan 8.150 nan 0.000 0.448 52 N N -0.074 118.678 118.700 0.087 0.000 2.250 52 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 52 N C 1.642 177.124 175.510 -0.047 0.000 1.017 52 N CA 1.464 54.574 53.050 0.100 0.000 0.866 52 N CB -0.109 38.542 38.487 0.273 0.000 0.985 52 N HN 0.565 nan 8.380 nan 0.000 0.429 53 I N 0.697 121.213 120.570 -0.091 0.000 2.406 53 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 53 I C 2.252 178.289 176.117 -0.133 0.000 1.122 53 I CA 0.626 61.823 61.300 -0.171 0.000 1.431 53 I CB -0.141 37.773 38.000 -0.142 0.000 1.087 53 I HN -0.089 nan 8.210 nan 0.000 0.424 54 K N 1.195 121.541 120.400 -0.090 0.000 2.063 54 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 54 K C 2.176 178.707 176.600 -0.114 0.000 1.048 54 K CA 1.117 57.350 56.287 -0.089 0.000 0.928 54 K CB -0.144 32.321 32.500 -0.059 0.000 0.713 54 K HN 0.109 nan 8.250 nan 0.000 0.442 55 K N 1.418 121.745 120.400 -0.121 0.000 2.360 55 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 55 K C 0.216 176.692 176.600 -0.208 0.000 1.046 55 K CA 0.326 56.510 56.287 -0.171 0.000 0.940 55 K CB -0.465 31.925 32.500 -0.183 0.000 0.748 55 K HN 0.261 nan 8.250 nan 0.000 0.465 56 N N 1.391 119.973 118.700 -0.198 0.000 2.837 56 N HA -0.191 4.549 4.740 -0.000 0.000 0.293 56 N C -0.875 174.565 175.510 -0.118 0.000 1.035 56 N CA 0.610 53.547 53.050 -0.188 0.000 0.831 56 N CB -0.500 37.852 38.487 -0.225 0.000 0.957 56 N HN -0.010 nan 8.380 nan 0.000 0.594 57 V N 0.119 119.873 119.914 -0.268 0.000 2.555 57 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 57 V C 0.390 176.164 176.094 -0.534 0.000 1.038 57 V CA -1.233 60.867 62.300 -0.333 0.000 0.887 57 V CB 2.022 33.578 31.823 -0.444 0.000 0.991 57 V HN 0.206 nan 8.190 nan 0.000 0.434 58 L N 4.681 125.639 121.223 -0.442 0.000 2.418 58 L HA 0.393 4.733 4.340 -0.000 0.000 0.274 58 L C -0.295 176.385 176.870 -0.317 0.000 1.135 58 L CA 0.158 54.682 54.840 -0.527 0.000 0.870 58 L CB 0.240 42.034 42.059 -0.442 0.000 1.154 58 L HN 0.812 nan 8.230 nan 0.000 0.462 59 W N 5.567 126.773 121.300 -0.157 0.000 2.598 59 W HA 0.177 4.837 4.660 0.000 0.000 0.396 59 W C 0.050 176.574 176.519 0.009 0.000 1.142 59 W CA -0.898 56.358 57.345 -0.147 0.000 1.568 59 W CB -0.120 29.150 29.460 -0.316 0.000 1.637 59 W HN 0.587 nan 8.180 nan 0.000 0.417 60 D N -0.302 120.281 120.400 0.305 0.000 2.326 60 D HA 0.102 4.742 4.640 -0.000 0.000 0.248 60 D C 1.279 177.779 176.300 0.335 0.000 1.001 60 D CA -0.693 53.490 54.000 0.304 0.000 0.961 60 D CB 0.768 41.641 40.800 0.122 0.000 1.183 60 D HN 0.472 nan 8.370 nan 0.000 0.502 61 E N 0.773 121.062 120.200 0.148 0.000 2.273 61 E HA -0.304 4.046 4.350 -0.000 0.000 0.198 61 E C 0.535 177.095 176.600 -0.067 0.000 1.002 61 E CA 1.018 57.354 56.400 -0.105 0.000 0.828 61 E CB -0.405 28.873 29.700 -0.703 0.000 0.747 61 E HN 0.428 nan 8.360 nan 0.000 0.491 62 N N 1.638 120.357 118.700 0.030 0.000 2.305 62 N HA -0.085 4.655 4.740 -0.000 0.000 0.179 62 N C 1.508 177.060 175.510 0.071 0.000 1.019 62 N CA 1.389 54.474 53.050 0.059 0.000 0.869 62 N CB -0.274 38.255 38.487 0.071 0.000 1.000 62 N HN 0.372 nan 8.380 nan 0.000 0.431 63 N N 0.646 119.407 118.700 0.102 0.000 2.463 63 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 63 N C 1.513 177.087 175.510 0.106 0.000 1.078 63 N CA 0.363 53.457 53.050 0.074 0.000 0.902 63 N CB -0.247 38.317 38.487 0.129 0.000 0.970 63 N HN 0.047 nan 8.380 nan 0.000 0.451 64 M N 0.192 119.923 119.600 0.218 0.000 2.156 64 M HA 0.169 4.649 4.480 -0.000 0.000 0.264 64 M C 1.523 177.874 176.300 0.085 0.000 1.067 64 M CA 1.320 56.730 55.300 0.184 0.000 1.131 64 M CB -0.475 32.218 32.600 0.156 0.000 1.368 64 M HN 0.078 nan 8.290 nan 0.000 0.416 65 S N -0.073 115.659 115.700 0.054 0.000 2.522 65 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 65 S C 1.590 176.192 174.600 0.004 0.000 0.986 65 S CA 0.605 58.827 58.200 0.038 0.000 0.929 65 S CB -0.290 62.945 63.200 0.058 0.000 0.769 65 S HN 0.544 nan 8.310 nan 0.000 0.529 66 E N -0.666 119.499 120.200 -0.059 0.000 2.318 66 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 66 E C 1.344 177.830 176.600 -0.190 0.000 0.998 66 E CA 0.369 56.698 56.400 -0.118 0.000 0.859 66 E CB 0.030 29.617 29.700 -0.188 0.000 0.812 66 E HN 0.603 nan 8.360 nan 0.000 0.492 67 Y N 0.870 120.939 120.300 -0.385 0.000 2.314 67 Y HA 0.015 4.565 4.550 -0.000 0.000 0.294 67 Y C 1.653 177.520 175.900 -0.056 0.000 1.119 67 Y CA 0.905 58.866 58.100 -0.231 0.000 1.179 67 Y CB 0.082 38.484 38.460 -0.096 0.000 1.025 67 Y HN -0.083 nan 8.280 nan 0.000 0.541 68 L N -0.744 120.420 121.223 -0.098 0.000 2.291 68 L HA -0.117 4.223 4.340 -0.000 0.000 0.214 68 L C 1.956 178.761 176.870 -0.108 0.000 1.120 68 L CA 1.387 56.139 54.840 -0.146 0.000 0.799 68 L CB -0.890 41.147 42.059 -0.038 0.000 0.925 68 L HN 0.195 nan 8.230 nan 0.000 0.446 69 T N -0.891 113.625 114.554 -0.063 0.000 2.812 69 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 69 T C 0.967 175.645 174.700 -0.037 0.000 1.042 69 T CA 0.960 63.042 62.100 -0.030 0.000 1.140 69 T CB -0.050 68.819 68.868 0.001 0.000 0.870 69 T HN 0.134 nan 8.240 nan 0.000 0.445 70 N N 0.172 118.847 118.700 -0.043 0.000 2.747 70 N HA 0.210 4.950 4.740 -0.000 0.000 0.262 70 N C -2.791 172.703 175.510 -0.027 0.000 1.261 70 N CA -1.174 51.863 53.050 -0.023 0.000 0.809 70 N CB 2.078 40.585 38.487 0.034 0.000 1.450 70 N HN -0.124 nan 8.380 nan 0.000 0.560 71 P HA 0.019 nan 4.420 nan 0.000 0.217 71 P C 0.668 178.020 177.300 0.087 0.000 1.151 71 P CA 1.155 64.115 63.100 -0.233 0.000 0.828 71 P CB 0.523 31.995 31.700 -0.380 0.000 0.788 72 K N -1.018 119.423 120.400 0.067 0.000 2.444 72 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 72 K C 1.766 178.432 176.600 0.111 0.000 1.024 72 K CA 0.503 56.849 56.287 0.099 0.000 1.077 72 K CB 0.094 32.630 32.500 0.060 0.000 0.833 72 K HN -0.010 nan 8.250 nan 0.000 0.517 73 K N -0.779 119.703 120.400 0.138 0.000 2.313 73 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 73 K C 1.543 178.259 176.600 0.194 0.000 1.061 73 K CA 0.250 56.618 56.287 0.135 0.000 0.980 73 K CB 0.115 32.686 32.500 0.118 0.000 0.888 73 K HN -0.011 nan 8.250 nan 0.000 0.502 74 Y N 0.713 121.100 120.300 0.145 0.000 2.176 74 Y HA 0.201 4.750 4.550 -0.000 0.000 0.291 74 Y C 0.111 176.127 175.900 0.194 0.000 1.122 74 Y CA 1.058 59.276 58.100 0.198 0.000 1.128 74 Y CB 0.521 39.185 38.460 0.340 0.000 1.005 74 Y HN -0.159 nan 8.280 nan 0.000 0.509 75 I N 2.626 123.379 120.570 0.305 0.000 2.460 75 I HA 0.281 4.451 4.170 -0.000 0.000 0.277 75 I C -2.627 173.585 176.117 0.158 0.000 1.057 75 I CA -2.059 59.351 61.300 0.183 0.000 1.179 75 I CB 1.262 39.458 38.000 0.327 0.000 1.329 75 I HN -0.038 nan 8.210 nan 0.000 0.478 76 P HA 0.222 nan 4.420 nan 0.000 0.276 76 P C 0.859 178.200 177.300 0.067 0.000 1.235 76 P CA 0.402 63.545 63.100 0.070 0.000 0.772 76 P CB 1.050 32.774 31.700 0.039 0.000 0.871 77 G N 1.362 110.206 108.800 0.072 0.000 2.179 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 77 G C 0.449 175.404 174.900 0.091 0.000 0.990 77 G CA 0.041 45.181 45.100 0.066 0.000 0.646 77 G HN 0.727 nan 8.290 nan 0.000 0.517 78 T N 0.830 115.461 114.554 0.129 0.000 2.901 78 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 78 T C 1.693 176.473 174.700 0.134 0.000 1.012 78 T CA 0.784 62.987 62.100 0.171 0.000 1.135 78 T CB 0.510 69.538 68.868 0.266 0.000 0.936 78 T HN 0.542 nan 8.240 nan 0.000 0.539 79 K N 4.208 124.689 120.400 0.135 0.000 2.458 79 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 79 K C 0.927 177.589 176.600 0.103 0.000 1.024 79 K CA -0.068 56.280 56.287 0.101 0.000 1.108 79 K CB -0.119 32.433 32.500 0.086 0.000 0.846 79 K HN 0.548 nan 8.250 nan 0.000 0.518 80 M N 2.633 122.312 119.600 0.131 0.000 2.628 80 M HA 0.096 4.576 4.480 -0.000 0.000 0.326 80 M C -0.578 175.748 176.300 0.043 0.000 1.613 80 M CA -0.023 55.339 55.300 0.104 0.000 1.387 80 M CB 0.246 32.932 32.600 0.143 0.000 1.761 80 M HN 0.269 nan 8.290 nan 0.000 0.459 81 A N 4.438 127.275 122.820 0.028 0.000 2.671 81 A HA 0.478 4.798 4.320 -0.000 0.000 0.306 81 A C -0.209 177.360 177.584 -0.024 0.000 1.473 81 A CA -0.112 51.927 52.037 0.004 0.000 1.155 81 A CB 0.054 19.058 19.000 0.007 0.000 1.123 81 A HN 0.708 nan 8.150 nan 0.000 0.545 82 S N 0.724 116.399 115.700 -0.041 0.000 2.546 82 S HA 0.558 5.028 4.470 -0.000 0.000 0.272 82 S C 1.187 175.747 174.600 -0.066 0.000 1.140 82 S CA 0.030 58.188 58.200 -0.070 0.000 0.920 82 S CB 1.531 64.668 63.200 -0.106 0.000 1.083 82 S HN 0.895 nan 8.310 nan 0.000 0.476 83 G N 1.639 110.403 108.800 -0.059 0.000 2.394 83 G HA2 0.465 4.425 3.960 -0.000 0.000 0.214 83 G HA3 0.465 4.425 3.960 -0.000 0.000 0.214 83 G C 0.793 175.661 174.900 -0.054 0.000 1.176 83 G CA 0.516 45.589 45.100 -0.046 0.000 0.786 83 G HN 1.548 nan 8.290 nan 0.000 0.533 84 G N -1.501 107.258 108.800 -0.067 0.000 2.465 84 G HA2 0.089 4.049 3.960 -0.000 0.000 0.681 84 G HA3 0.089 4.049 3.960 -0.000 0.000 0.681 84 G C -0.933 173.939 174.900 -0.048 0.000 1.340 84 G CA -0.846 44.212 45.100 -0.070 0.000 0.884 84 G HN 0.488 nan 8.290 nan 0.000 0.650 85 L N 1.921 123.120 121.223 -0.041 0.000 2.282 85 L HA 0.336 4.676 4.340 -0.000 0.000 0.287 85 L C 1.371 178.237 176.870 -0.006 0.000 1.075 85 L CA -0.915 53.914 54.840 -0.018 0.000 0.839 85 L CB 1.116 43.172 42.059 -0.005 0.000 1.219 85 L HN 0.491 nan 8.230 nan 0.000 0.434 86 K N 1.873 122.271 120.400 -0.004 0.000 2.418 86 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 86 K C 0.184 176.791 176.600 0.011 0.000 1.035 86 K CA 0.528 56.817 56.287 0.003 0.000 1.003 86 K CB 0.074 32.575 32.500 0.001 0.000 0.793 86 K HN 0.448 nan 8.250 nan 0.000 0.494 87 K N 0.973 121.381 120.400 0.013 0.000 2.182 87 K HA 0.147 4.467 4.320 -0.000 0.000 0.262 87 K C 0.821 177.440 176.600 0.030 0.000 0.957 87 K CA -0.275 56.023 56.287 0.019 0.000 0.842 87 K CB 1.934 34.443 32.500 0.015 0.000 1.099 87 K HN -0.086 nan 8.250 nan 0.000 0.438 88 E N 2.250 122.471 120.200 0.035 0.000 2.106 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 88 E C 0.922 177.556 176.600 0.057 0.000 0.984 88 E CA 1.550 57.979 56.400 0.049 0.000 0.806 88 E CB 0.318 30.044 29.700 0.044 0.000 0.750 88 E HN 0.393 nan 8.360 nan 0.000 0.458 89 K N 0.498 120.922 120.400 0.040 0.000 2.057 89 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 89 K C 1.794 178.424 176.600 0.051 0.000 1.049 89 K CA 1.643 57.953 56.287 0.038 0.000 0.931 89 K CB 0.069 32.582 32.500 0.022 0.000 0.714 89 K HN 0.067 nan 8.250 nan 0.000 0.440 90 D N 0.050 120.476 120.400 0.044 0.000 2.144 90 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 90 D C 1.910 178.253 176.300 0.072 0.000 0.984 90 D CA 1.097 55.125 54.000 0.046 0.000 0.834 90 D CB 0.033 40.849 40.800 0.028 0.000 0.955 90 D HN 0.184 nan 8.370 nan 0.000 0.465 91 R N 0.318 120.866 120.500 0.080 0.000 2.062 91 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 91 R C 1.949 178.347 176.300 0.163 0.000 1.128 91 R CA 0.651 56.813 56.100 0.104 0.000 0.960 91 R CB -0.182 30.172 30.300 0.091 0.000 0.855 91 R HN 0.133 nan 8.270 nan 0.000 0.432 92 N N 1.059 119.873 118.700 0.191 0.000 2.120 92 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 92 N C 1.273 176.938 175.510 0.259 0.000 1.024 92 N CA 1.306 54.534 53.050 0.298 0.000 0.852 92 N CB -0.384 38.208 38.487 0.174 0.000 1.003 92 N HN 0.183 nan 8.380 nan 0.000 0.424 93 D N 0.462 120.954 120.400 0.154 0.000 2.144 93 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 93 D C 2.006 178.403 176.300 0.162 0.000 0.984 93 D CA 0.467 54.542 54.000 0.126 0.000 0.834 93 D CB -0.115 40.728 40.800 0.073 0.000 0.955 93 D HN 0.147 nan 8.370 nan 0.000 0.465 94 L N 0.694 122.020 121.223 0.171 0.000 2.095 94 L HA -0.059 4.281 4.340 -0.000 0.000 0.204 94 L C 1.945 178.954 176.870 0.232 0.000 1.080 94 L CA 0.971 55.939 54.840 0.214 0.000 0.759 94 L CB -0.266 41.910 42.059 0.195 0.000 0.914 94 L HN -0.114 nan 8.230 nan 0.000 0.439 95 I N -0.402 120.284 120.570 0.194 0.000 2.361 95 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 95 I C 2.276 178.434 176.117 0.068 0.000 1.133 95 I CA 1.392 62.763 61.300 0.117 0.000 1.413 95 I CB -1.997 35.954 38.000 -0.082 0.000 1.073 95 I HN 0.274 nan 8.210 nan 0.000 0.424 96 T N 0.010 114.698 114.554 0.223 0.000 2.821 96 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 96 T C 1.878 176.644 174.700 0.109 0.000 1.046 96 T CA 1.286 63.510 62.100 0.207 0.000 1.139 96 T CB -0.494 68.509 68.868 0.225 0.000 0.871 96 T HN 0.382 nan 8.240 nan 0.000 0.454 97 Y N 1.184 121.489 120.300 0.009 0.000 2.263 97 Y HA 0.124 4.674 4.550 -0.000 0.000 0.292 97 Y C 1.985 177.819 175.900 -0.110 0.000 1.130 97 Y CA 0.842 58.905 58.100 -0.061 0.000 1.179 97 Y CB -0.204 38.209 38.460 -0.079 0.000 0.998 97 Y HN 0.061 nan 8.280 nan 0.000 0.532 98 L N 0.221 121.375 121.223 -0.115 0.000 2.291 98 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 98 L C 2.145 179.009 176.870 -0.011 0.000 1.120 98 L CA 0.984 55.765 54.840 -0.098 0.000 0.799 98 L CB -0.389 41.793 42.059 0.204 0.000 0.925 98 L HN 0.219 nan 8.230 nan 0.000 0.446 99 K N 0.085 120.384 120.400 -0.168 0.000 2.062 99 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 99 K C 2.016 178.481 176.600 -0.225 0.000 1.051 99 K CA 0.895 56.971 56.287 -0.351 0.000 0.941 99 K CB 0.036 32.296 32.500 -0.400 0.000 0.719 99 K HN 0.220 nan 8.250 nan 0.000 0.440 100 K N 0.338 120.608 120.400 -0.216 0.000 2.076 100 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 100 K C 2.087 178.524 176.600 -0.272 0.000 1.051 100 K CA 0.933 57.099 56.287 -0.201 0.000 0.949 100 K CB -0.036 32.375 32.500 -0.149 0.000 0.726 100 K HN 0.047 nan 8.250 nan 0.000 0.443 101 A N 0.558 123.099 122.820 -0.465 0.000 1.970 101 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 101 A C 1.691 179.058 177.584 -0.361 0.000 1.170 101 A CA 0.742 52.474 52.037 -0.508 0.000 0.645 101 A CB -0.247 18.143 19.000 -1.017 0.000 0.816 101 A HN 0.336 nan 8.150 nan 0.000 0.447 102 C N 1.373 120.461 119.300 -0.353 0.000 2.306 102 C HA 0.339 4.799 4.460 -0.000 0.000 0.341 102 C C 0.738 175.452 174.990 -0.459 0.000 1.381 102 C CA -1.067 57.689 59.018 -0.436 0.000 1.784 102 C CB -2.126 25.489 27.740 -0.208 0.000 2.555 102 C HN 0.524 nan 8.230 nan 0.000 0.565 103 E N 0.000 119.964 120.200 -0.393 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 103 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440