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 2ysm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGANC AVCDSPGDLL DQFFCTTCGQ HYHGMCLDIA VTPLKRAGWQ DATA SEQUENCE CPECKVCQNC KQSGEDSKML VCDTCDKGYH TFCLQPVMKS VPTNGWKCKN DATA SEQUENCE CRICISGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.526 117.225 115.700 -0.001 0.000 2.614 2 S HA 0.310 4.779 4.470 -0.001 0.000 0.275 2 S C 0.702 175.301 174.600 -0.001 0.000 1.161 2 S CA -0.025 58.174 58.200 -0.001 0.000 0.969 2 S CB 2.733 65.933 63.200 -0.000 0.000 1.059 2 S HN -0.281 8.028 8.310 -0.001 0.000 0.482 3 S N 5.015 120.714 115.700 -0.002 0.000 2.357 3 S HA -0.099 4.369 4.470 -0.003 0.000 0.221 3 S C 1.085 175.685 174.600 -0.000 0.000 1.031 3 S CA 0.568 58.767 58.200 -0.002 0.000 0.982 3 S CB 0.411 63.609 63.200 -0.003 0.000 0.853 3 S HN 0.228 8.537 8.310 -0.002 0.000 0.458 4 G N 2.924 111.724 108.800 0.001 0.000 2.371 4 G HA2 -0.138 3.824 3.960 0.004 0.000 0.299 4 G HA3 -0.138 3.823 3.960 0.003 0.000 0.299 4 G C -0.233 174.670 174.900 0.004 0.000 1.014 4 G CA 0.353 45.455 45.100 0.003 0.000 1.097 4 G HN 0.200 8.490 8.290 0.001 0.000 0.512 5 S N -1.392 114.311 115.700 0.005 0.000 2.525 5 S HA 0.017 4.491 4.470 0.008 0.000 0.242 5 S C -0.279 174.330 174.600 0.014 0.000 1.164 5 S CA -0.676 57.528 58.200 0.007 0.000 1.154 5 S CB 0.909 64.110 63.200 0.001 0.000 0.875 5 S HN -0.177 8.136 8.310 0.004 0.000 0.482 6 S N 1.877 117.586 115.700 0.015 0.000 2.429 6 S HA 0.183 4.669 4.470 0.027 0.000 0.302 6 S C -0.436 174.175 174.600 0.018 0.000 1.115 6 S CA 0.044 58.256 58.200 0.019 0.000 1.095 6 S CB 0.197 63.405 63.200 0.014 0.000 0.987 6 S HN -0.325 7.926 8.310 0.011 0.066 0.474 7 G N 2.976 111.792 108.800 0.027 0.000 2.442 7 G HA2 0.053 4.008 3.960 -0.008 0.000 0.296 7 G HA3 0.053 4.020 3.960 0.012 0.000 0.296 7 G C -2.250 172.642 174.900 -0.012 0.000 1.564 7 G CA 0.768 45.872 45.100 0.007 0.000 0.828 7 G HN 0.117 8.434 8.290 0.045 0.000 0.571 8 A N -1.634 121.125 122.820 -0.102 0.000 2.969 8 A HA -0.419 3.734 4.320 -0.279 0.000 0.252 8 A C -1.003 176.343 177.584 -0.396 0.000 1.377 8 A CA 0.009 51.855 52.037 -0.318 0.000 0.859 8 A CB -0.984 17.748 19.000 -0.447 0.000 1.077 8 A HN 0.236 8.340 8.150 -0.077 0.000 0.671 9 N N -2.992 115.617 118.700 -0.152 0.000 2.231 9 N HA -0.205 4.542 4.740 0.012 0.000 0.223 9 N C 0.489 175.874 175.510 -0.208 0.000 1.329 9 N CA 0.431 53.429 53.050 -0.087 0.000 0.889 9 N CB 0.589 39.056 38.487 -0.034 0.000 1.125 9 N HN -0.453 7.837 8.380 -0.102 0.028 0.447 10 C N 0.101 119.285 119.300 -0.195 0.000 2.590 10 C HA -0.110 4.307 4.460 -0.550 -0.287 0.411 10 C C 1.038 175.872 174.990 -0.259 0.000 1.420 10 C CA 1.223 60.043 59.018 -0.330 0.000 1.643 10 C CB -0.972 26.633 27.740 -0.225 0.000 2.528 10 C HN -0.205 7.963 8.230 -0.102 0.000 0.606 11 A N 8.141 130.705 122.820 -0.427 0.000 2.259 11 A HA -0.022 4.247 4.320 -0.084 0.000 0.208 11 A C -0.516 177.123 177.584 0.093 0.000 1.201 11 A CA 1.830 53.798 52.037 -0.114 0.000 0.824 11 A CB -0.141 18.855 19.000 -0.007 0.000 0.838 11 A HN 0.339 7.909 8.150 -0.967 0.000 0.485 12 V N -2.985 116.991 119.914 0.104 0.000 2.911 12 V HA -0.047 4.170 4.120 0.161 0.000 0.237 12 V C 0.877 177.039 176.094 0.112 0.000 1.156 12 V CA 1.269 63.667 62.300 0.164 0.000 1.180 12 V CB 0.402 32.374 31.823 0.249 0.000 0.932 12 V HN -0.052 8.046 8.190 0.006 0.095 0.483 13 C N -4.159 115.208 119.300 0.111 0.000 2.700 13 C HA 0.276 4.790 4.460 0.089 0.000 0.297 13 C C 0.351 175.385 174.990 0.072 0.000 1.293 13 C CA -0.274 58.807 59.018 0.105 0.000 1.756 13 C CB 1.958 29.792 27.740 0.156 0.000 2.210 13 C HN -0.271 8.024 8.230 0.108 0.000 0.553 14 D N 1.025 121.454 120.400 0.048 0.000 2.767 14 D HA -0.354 4.465 4.640 -0.010 -0.185 0.239 14 D C -1.615 174.712 176.300 0.045 0.000 1.103 14 D CA 1.079 55.093 54.000 0.023 0.000 0.710 14 D CB -1.507 39.306 40.800 0.021 0.000 1.084 14 D HN -0.098 8.203 8.370 0.033 0.089 0.435 15 S N -2.705 113.047 115.700 0.086 0.000 2.546 15 S HA 0.397 4.908 4.470 0.068 0.000 0.274 15 S C -1.132 173.560 174.600 0.153 0.000 1.121 15 S CA -3.421 54.845 58.200 0.111 0.000 0.887 15 S CB 1.826 65.098 63.200 0.119 0.000 1.094 15 S HN -0.815 7.554 8.310 0.098 0.000 0.474 16 P HA 0.039 4.523 4.420 0.107 0.000 0.216 16 P C 1.239 178.641 177.300 0.170 0.000 1.153 16 P CA 0.688 63.855 63.100 0.111 0.000 0.844 16 P CB 0.524 32.261 31.700 0.062 0.000 0.787 17 G N 2.296 111.170 108.800 0.123 0.000 2.672 17 G HA2 -0.559 3.397 3.960 -0.007 0.000 0.356 17 G HA3 -0.559 3.407 3.960 0.010 0.000 0.356 17 G C -0.993 173.948 174.900 0.070 0.000 1.312 17 G CA 0.809 45.945 45.100 0.060 0.000 0.980 17 G HN -0.518 7.822 8.290 0.083 0.000 0.540 18 D N 3.095 123.540 120.400 0.075 0.000 2.198 18 D HA 0.277 4.914 4.640 -0.004 0.000 0.245 18 D C 0.742 177.062 176.300 0.034 0.000 1.079 18 D CA -0.356 53.661 54.000 0.028 0.000 0.854 18 D CB 0.906 41.693 40.800 -0.021 0.000 1.148 18 D HN -0.123 8.272 8.370 0.042 0.000 0.456 19 L N 2.928 124.120 121.223 -0.051 0.000 2.084 19 L HA -0.105 4.139 4.340 -0.160 0.000 0.202 19 L C 0.916 177.671 176.870 -0.191 0.000 1.074 19 L CA 1.644 56.398 54.840 -0.143 0.000 0.757 19 L CB -0.011 41.950 42.059 -0.163 0.000 0.918 19 L HN 0.450 8.648 8.230 -0.053 0.000 0.444 20 L N -3.507 117.619 121.223 -0.161 0.000 2.046 20 L HA -0.202 4.017 4.340 -0.202 0.000 0.208 20 L C 1.458 178.181 176.870 -0.244 0.000 1.077 20 L CA 2.149 56.877 54.840 -0.186 0.000 0.747 20 L CB -0.954 41.021 42.059 -0.139 0.000 0.896 20 L HN -0.185 7.969 8.230 -0.127 0.000 0.432 21 D N -4.631 115.654 120.400 -0.191 0.000 2.104 21 D HA -0.188 4.305 4.640 -0.246 0.000 0.194 21 D C 0.189 176.271 176.300 -0.362 0.000 0.994 21 D CA 1.977 55.847 54.000 -0.217 0.000 0.830 21 D CB 0.019 40.762 40.800 -0.095 0.000 0.959 21 D HN -0.079 8.212 8.370 -0.132 0.000 0.452 22 Q N -2.564 117.090 119.800 -0.243 0.000 2.299 22 Q HA -0.090 4.129 4.340 -0.310 -0.065 0.246 22 Q C -0.322 175.389 176.000 -0.482 0.000 0.935 22 Q CA -0.473 55.153 55.803 -0.295 0.000 0.887 22 Q CB 1.163 29.800 28.738 -0.169 0.000 1.223 22 Q HN -0.882 7.314 8.270 -0.123 0.000 0.439 23 F N -1.574 118.083 119.950 -0.490 0.000 2.403 23 F HA 0.026 4.274 4.527 -0.466 0.000 0.320 23 F C -0.651 175.048 175.800 -0.168 0.000 1.176 23 F CA 0.403 57.972 58.000 -0.718 0.000 1.206 23 F CB 1.296 38.882 39.000 -2.358 0.000 1.235 23 F HN -0.352 7.819 8.300 -0.216 0.000 0.565 24 F N 0.612 120.674 119.950 0.186 0.000 2.539 24 F HA 0.600 5.665 4.527 0.549 -0.209 0.328 24 F C -1.486 174.651 175.800 0.562 0.000 1.148 24 F CA -1.625 56.612 58.000 0.395 0.000 0.940 24 F CB 2.072 41.164 39.000 0.154 0.000 1.194 24 F HN -0.094 8.453 8.300 0.412 0.000 0.438 25 C N 7.673 126.925 119.300 -0.080 0.000 2.700 25 C HA 0.103 4.564 4.460 0.001 0.000 0.397 25 C C 1.068 175.549 174.990 -0.849 0.000 1.301 25 C CA -0.560 58.308 59.018 -0.251 0.000 2.219 25 C CB 2.093 29.785 27.740 -0.079 0.000 2.699 25 C HN 0.518 8.886 8.230 0.230 0.000 0.669 26 T N 3.134 117.458 114.554 -0.383 0.000 3.034 26 T HA 0.108 4.269 4.350 -0.316 0.000 0.248 26 T C 0.826 175.454 174.700 -0.119 0.000 1.040 26 T CA 2.544 64.507 62.100 -0.229 0.000 1.107 26 T CB 0.512 69.361 68.868 -0.032 0.000 0.932 26 T HN 0.681 8.786 8.240 -0.225 0.000 0.474 27 T N 4.480 118.964 114.554 -0.116 0.000 2.612 27 T HA -0.144 4.181 4.350 -0.042 0.000 0.259 27 T C 1.409 176.076 174.700 -0.054 0.000 1.065 27 T CA 2.556 64.614 62.100 -0.070 0.000 1.167 27 T CB -0.006 68.814 68.868 -0.079 0.000 0.863 27 T HN 0.099 8.252 8.240 -0.144 0.000 0.407 28 C N -1.249 118.010 119.300 -0.068 0.000 2.505 28 C HA 0.255 4.704 4.460 -0.018 0.000 0.279 28 C C 0.690 175.661 174.990 -0.030 0.000 1.316 28 C CA 0.060 59.058 59.018 -0.034 0.000 1.720 28 C CB 0.780 28.511 27.740 -0.015 0.000 2.050 28 C HN 0.093 8.268 8.230 -0.090 0.000 0.493 29 G N 1.377 110.113 108.800 -0.106 0.000 2.207 29 G HA2 -0.279 3.648 3.960 -0.465 0.000 0.216 29 G HA3 -0.279 3.743 3.960 0.104 0.000 0.216 29 G C -0.871 174.026 174.900 -0.006 0.000 1.053 29 G CA -0.162 44.891 45.100 -0.080 0.000 0.764 29 G HN -0.005 8.188 8.290 -0.162 0.000 0.495 30 Q N -1.606 118.178 119.800 -0.026 0.000 2.195 30 Q HA 0.291 4.409 4.340 -0.369 0.000 0.250 30 Q C -1.050 175.005 176.000 0.092 0.000 0.988 30 Q CA -2.075 53.662 55.803 -0.110 0.000 0.911 30 Q CB 2.991 31.743 28.738 0.022 0.000 1.258 30 Q HN -0.785 7.480 8.270 -0.008 0.000 0.475 31 H N -2.340 116.637 119.070 -0.155 0.000 2.747 31 H HA 0.960 5.851 4.556 0.182 -0.226 0.371 31 H C -0.358 174.639 175.328 -0.552 0.000 1.161 31 H CA -2.490 53.487 56.048 -0.118 0.000 1.167 31 H CB 3.999 33.697 29.762 -0.106 0.000 1.732 31 H HN 0.203 8.137 8.280 -0.576 0.000 0.544 32 Y N -2.318 118.048 120.300 0.111 0.000 2.358 32 Y HA 0.253 4.763 4.550 -0.068 0.000 0.324 32 Y C -0.747 175.156 175.900 0.005 0.000 1.123 32 Y CA -0.964 57.164 58.100 0.047 0.000 1.067 32 Y CB 2.690 41.305 38.460 0.258 0.000 1.230 32 Y HN 0.007 8.431 8.280 0.239 0.000 0.429 33 H N 3.440 122.642 119.070 0.219 0.000 2.852 33 H HA 0.009 4.586 4.556 0.034 0.000 0.362 33 H C 1.634 177.075 175.328 0.190 0.000 1.122 33 H CA 1.131 57.252 56.048 0.121 0.000 1.419 33 H CB 1.310 31.116 29.762 0.074 0.000 1.401 33 H HN -0.222 7.924 8.280 -0.222 0.000 0.609 34 G N 1.376 110.334 108.800 0.264 0.000 2.448 34 G HA2 -0.288 3.931 3.960 0.432 0.000 0.219 34 G HA3 -0.288 3.795 3.960 0.206 0.000 0.219 34 G C 0.678 175.706 174.900 0.214 0.000 1.127 34 G CA 2.051 47.318 45.100 0.279 0.000 0.766 34 G HN 0.542 8.937 8.290 0.175 0.000 0.552 35 M N -1.287 118.419 119.600 0.177 0.000 2.248 35 M HA -0.045 4.503 4.480 0.113 0.000 0.265 35 M C 2.220 178.612 176.300 0.153 0.000 1.079 35 M CA 2.354 57.733 55.300 0.130 0.000 1.150 35 M CB -1.097 31.549 32.600 0.076 0.000 1.366 35 M HN -0.361 8.015 8.290 0.185 0.025 0.433 36 C N -1.718 117.711 119.300 0.214 0.000 2.413 36 C HA -0.214 4.350 4.460 0.174 0.000 0.277 36 C C 2.010 177.118 174.990 0.196 0.000 1.265 36 C CA 3.180 62.330 59.018 0.220 0.000 1.752 36 C CB -0.956 26.967 27.740 0.304 0.000 1.998 36 C HN 0.011 8.402 8.230 0.267 0.000 0.489 37 L N -4.046 117.306 121.223 0.216 0.000 2.640 37 L HA 0.106 4.523 4.340 0.128 0.000 0.230 37 L C -1.513 175.433 176.870 0.128 0.000 1.123 37 L CA -0.216 54.722 54.840 0.164 0.000 0.900 37 L CB 0.778 42.951 42.059 0.190 0.000 1.146 37 L HN -0.608 7.765 8.230 0.256 0.011 0.484 38 D N -3.912 116.569 120.400 0.135 0.000 2.772 38 D HA -0.341 4.390 4.640 0.107 -0.027 0.233 38 D C -1.146 175.222 176.300 0.113 0.000 1.143 38 D CA 1.543 55.608 54.000 0.108 0.000 0.700 38 D CB -2.056 38.790 40.800 0.077 0.000 1.076 38 D HN -0.653 7.592 8.370 0.153 0.217 0.430 39 I N -2.027 118.638 120.570 0.158 0.000 2.498 39 I HA 0.031 4.270 4.170 0.115 0.000 0.301 39 I C -0.594 175.640 176.117 0.195 0.000 0.984 39 I CA -0.857 60.539 61.300 0.160 0.000 1.204 39 I CB 1.853 39.946 38.000 0.154 0.000 1.362 39 I HN -0.048 8.168 8.210 0.195 0.111 0.471 40 A N 6.990 129.910 122.820 0.165 0.000 2.316 40 A HA 0.194 4.600 4.320 0.142 0.000 0.311 40 A C -0.658 177.062 177.584 0.225 0.000 1.339 40 A CA -1.052 51.080 52.037 0.159 0.000 0.960 40 A CB 0.036 19.102 19.000 0.109 0.000 1.152 40 A HN 0.206 8.436 8.150 0.133 0.000 0.547 41 V N 3.961 124.014 119.914 0.231 0.000 2.509 41 V HA -0.166 4.237 4.120 0.473 0.000 0.297 41 V C -0.146 176.040 176.094 0.153 0.000 1.014 41 V CA 1.494 63.927 62.300 0.222 0.000 1.127 41 V CB -0.425 31.404 31.823 0.010 0.000 0.925 41 V HN 0.271 8.565 8.190 0.173 0.000 0.480 42 T N 5.939 120.611 114.554 0.196 0.000 2.906 42 T HA 0.464 4.869 4.350 0.091 0.000 0.295 42 T C -1.151 173.621 174.700 0.119 0.000 1.075 42 T CA -3.558 58.621 62.100 0.131 0.000 1.005 42 T CB 1.681 70.627 68.868 0.129 0.000 1.136 42 T HN -0.620 7.808 8.240 0.314 0.000 0.498 43 P HA 0.007 4.460 4.420 0.054 0.000 0.234 43 P C -0.451 176.899 177.300 0.083 0.000 1.167 43 P CA 2.005 65.144 63.100 0.065 0.000 0.763 43 P CB 0.023 31.748 31.700 0.043 0.000 0.835 44 L N -3.778 117.507 121.223 0.103 0.000 2.445 44 L HA 0.113 4.509 4.340 0.092 0.000 0.207 44 L C 0.793 177.757 176.870 0.157 0.000 1.053 44 L CA 1.085 55.989 54.840 0.107 0.000 0.841 44 L CB 0.519 42.628 42.059 0.084 0.000 1.074 44 L HN -0.530 7.679 8.230 0.109 0.086 0.479 45 K N -1.148 119.374 120.400 0.204 0.000 2.032 45 K HA -0.377 4.103 4.320 0.266 0.000 0.209 45 K C 1.215 178.059 176.600 0.406 0.000 1.048 45 K CA 2.890 59.362 56.287 0.308 0.000 0.927 45 K CB 0.085 32.779 32.500 0.323 0.000 0.712 45 K HN -0.641 7.720 8.250 0.185 0.000 0.441 46 R N -4.372 116.342 120.500 0.358 0.000 2.136 46 R HA -0.464 4.099 4.340 0.371 0.000 0.242 46 R C 0.392 176.861 176.300 0.282 0.000 1.131 46 R CA 2.673 58.948 56.100 0.291 0.000 0.937 46 R CB -0.005 30.367 30.300 0.120 0.000 0.863 46 R HN -0.709 7.748 8.270 0.311 0.000 0.435 47 A N -2.534 120.409 122.820 0.206 0.000 2.396 47 A HA 0.049 4.474 4.320 0.176 0.000 0.279 47 A C 0.127 177.824 177.584 0.188 0.000 1.165 47 A CA 0.129 52.271 52.037 0.174 0.000 0.824 47 A CB -0.647 18.424 19.000 0.117 0.000 1.100 47 A HN -0.177 8.079 8.150 0.176 0.000 0.516 48 G N 4.037 112.955 108.800 0.195 0.000 2.212 48 G HA2 -0.324 3.714 3.960 0.130 0.000 0.255 48 G HA3 -0.324 3.701 3.960 0.108 0.000 0.255 48 G C -0.744 174.257 174.900 0.169 0.000 1.062 48 G CA -0.075 45.114 45.100 0.150 0.000 0.815 48 G HN 0.164 8.578 8.290 0.208 0.000 0.497 49 W N -0.227 121.107 121.300 0.057 0.000 2.261 49 W HA -0.087 4.548 4.660 -0.042 0.000 0.323 49 W C -1.691 174.801 176.519 -0.045 0.000 1.243 49 W CA 0.718 58.068 57.345 0.009 0.000 1.210 49 W CB 1.079 30.606 29.460 0.111 0.000 1.149 49 W HN -0.670 7.764 8.180 0.422 0.000 0.562 50 Q N 6.889 126.187 119.800 -0.836 0.000 2.285 50 Q HA 0.199 4.251 4.340 -0.480 0.000 0.269 50 Q C -1.418 173.840 176.000 -1.236 0.000 1.030 50 Q CA -1.313 54.037 55.803 -0.755 0.000 0.788 50 Q CB 3.592 32.057 28.738 -0.455 0.000 1.266 50 Q HN 0.240 7.752 8.270 -1.263 0.000 0.438 51 C N 3.212 121.932 119.300 -0.968 0.000 2.727 51 C HA 0.147 3.840 4.460 -1.279 0.000 0.401 51 C C 0.215 174.843 174.990 -0.604 0.000 1.294 51 C CA -2.671 55.835 59.018 -0.854 0.000 2.134 51 C CB -0.322 27.200 27.740 -0.364 0.000 2.724 51 C HN 0.247 8.121 8.230 -0.594 0.000 0.677 52 P HA -0.111 4.096 4.420 -0.356 0.000 0.239 52 P C -0.881 176.263 177.300 -0.261 0.000 1.184 52 P CA 1.242 64.124 63.100 -0.362 0.000 0.760 52 P CB -0.290 31.225 31.700 -0.309 0.000 0.884 53 E N -2.251 117.799 120.200 -0.250 0.000 2.364 53 E HA 0.038 4.314 4.350 -0.123 0.000 0.196 53 E C -0.011 176.511 176.600 -0.129 0.000 0.990 53 E CA 0.578 56.889 56.400 -0.147 0.000 0.886 53 E CB 0.524 30.172 29.700 -0.088 0.000 0.866 53 E HN -0.403 7.671 8.360 -0.314 0.097 0.493 54 C N -2.365 116.832 119.300 -0.172 0.000 2.563 54 C HA 0.233 4.629 4.460 -0.107 0.000 0.346 54 C C 0.228 175.114 174.990 -0.173 0.000 1.334 54 C CA -0.127 58.803 59.018 -0.147 0.000 1.938 54 C CB 1.502 29.155 27.740 -0.145 0.000 2.445 54 C HN -0.676 7.308 8.230 -0.230 0.108 0.541 55 K N 3.415 123.668 120.400 -0.245 0.000 2.530 55 K HA -0.249 3.920 4.320 -0.252 0.000 0.280 55 K C -1.577 174.899 176.600 -0.206 0.000 1.004 55 K CA 1.802 57.931 56.287 -0.263 0.000 1.071 55 K CB -0.084 32.206 32.500 -0.350 0.000 0.876 55 K HN -0.081 7.992 8.250 -0.295 0.000 0.487 56 V N -1.452 118.347 119.914 -0.192 0.000 3.158 56 V HA 0.266 4.303 4.120 -0.139 0.000 0.311 56 V C -1.285 174.677 176.094 -0.219 0.000 1.181 56 V CA -3.130 59.076 62.300 -0.157 0.000 1.054 56 V CB 3.077 34.848 31.823 -0.087 0.000 1.085 56 V HN -0.396 7.676 8.190 -0.197 0.000 0.446 57 C N 1.254 120.411 119.300 -0.240 0.000 2.619 57 C HA -0.025 4.407 4.460 -0.378 -0.198 0.389 57 C C 1.044 175.974 174.990 -0.099 0.000 1.314 57 C CA -0.055 58.775 59.018 -0.314 0.000 1.678 57 C CB -1.483 25.906 27.740 -0.586 0.000 2.398 57 C HN 0.485 8.617 8.230 -0.162 0.000 0.582 58 Q N 7.911 127.707 119.800 -0.007 0.000 2.515 58 Q HA -0.256 4.092 4.340 0.014 0.000 0.212 58 Q C 0.168 176.204 176.000 0.061 0.000 0.970 58 Q CA 1.931 57.770 55.803 0.059 0.000 0.941 58 Q CB -0.796 28.031 28.738 0.148 0.000 0.998 58 Q HN 0.582 8.852 8.270 -0.001 0.000 0.518 59 N N -2.757 115.971 118.700 0.048 0.000 2.428 59 N HA 0.031 4.785 4.740 0.023 0.000 0.181 59 N C 0.413 175.952 175.510 0.049 0.000 1.028 59 N CA 2.146 55.217 53.050 0.034 0.000 0.877 59 N CB 0.939 39.438 38.487 0.019 0.000 1.064 59 N HN -0.511 7.780 8.380 0.027 0.106 0.434 60 C N -4.758 114.583 119.300 0.068 0.000 3.097 60 C HA 0.373 4.886 4.460 0.087 0.000 0.335 60 C C -0.348 174.691 174.990 0.081 0.000 1.283 60 C CA -0.826 58.255 59.018 0.105 0.000 1.778 60 C CB 1.371 29.232 27.740 0.203 0.000 2.365 60 C HN -0.577 7.678 8.230 0.042 0.000 0.627 61 K N 0.025 120.456 120.400 0.051 0.000 3.239 61 K HA -0.365 4.068 4.320 0.001 -0.112 0.270 61 K C -1.841 174.795 176.600 0.060 0.000 1.049 61 K CA 0.945 57.251 56.287 0.031 0.000 0.769 61 K CB -2.933 29.580 32.500 0.022 0.000 1.305 61 K HN 0.324 8.490 8.250 0.026 0.099 0.469 62 Q N -1.733 118.137 119.800 0.117 0.000 2.337 62 Q HA 0.173 4.560 4.340 0.078 0.000 0.260 62 Q C -1.280 174.824 176.000 0.173 0.000 0.982 62 Q CA -0.829 55.055 55.803 0.134 0.000 0.734 62 Q CB 3.122 31.951 28.738 0.152 0.000 1.272 62 Q HN -0.195 8.160 8.270 0.142 0.000 0.461 63 S N 2.521 118.273 115.700 0.085 0.000 2.448 63 S HA -0.017 4.520 4.470 0.111 0.000 0.279 63 S C 0.067 174.696 174.600 0.049 0.000 1.195 63 S CA 0.038 58.279 58.200 0.068 0.000 1.051 63 S CB -0.105 63.103 63.200 0.012 0.000 0.948 63 S HN 0.317 8.658 8.310 0.052 0.000 0.493 64 G N 6.484 115.315 108.800 0.052 0.000 4.308 64 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.198 64 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.198 64 G C 0.213 175.104 174.900 -0.016 0.000 0.980 64 G CA 0.998 46.101 45.100 0.006 0.000 0.961 64 G HN 0.534 8.883 8.290 0.099 0.000 0.318 65 E N 3.751 123.916 120.200 -0.059 0.000 2.705 65 E HA 0.075 4.394 4.350 -0.053 0.000 0.272 65 E C -0.655 175.931 176.600 -0.022 0.000 1.528 65 E CA -0.826 55.522 56.400 -0.087 0.000 1.750 65 E CB -1.533 28.071 29.700 -0.160 0.000 1.439 65 E HN 0.100 8.410 8.360 -0.085 0.000 0.449 66 D N -0.054 120.352 120.400 0.011 0.000 2.133 66 D HA -0.293 4.371 4.640 0.041 0.000 0.192 66 D C 1.388 177.680 176.300 -0.012 0.000 1.001 66 D CA 2.803 56.809 54.000 0.009 0.000 0.844 66 D CB 0.427 41.214 40.800 -0.021 0.000 0.944 66 D HN -0.207 8.054 8.370 -0.000 0.109 0.447 67 S N -0.398 115.291 115.700 -0.019 0.000 2.368 67 S HA -0.334 4.115 4.470 -0.037 0.000 0.226 67 S C 1.413 175.996 174.600 -0.029 0.000 1.044 67 S CA 3.252 61.436 58.200 -0.027 0.000 1.062 67 S CB -0.166 63.022 63.200 -0.021 0.000 0.931 67 S HN 0.396 8.695 8.310 -0.018 0.000 0.440 68 K N 0.967 121.367 120.400 0.000 0.000 3.165 68 K HA -0.018 4.286 4.320 -0.026 0.000 0.270 68 K C -1.972 174.613 176.600 -0.024 0.000 1.111 68 K CA -0.893 55.400 56.287 0.009 0.000 1.216 68 K CB -1.394 31.192 32.500 0.143 0.000 1.229 68 K HN 0.132 8.388 8.250 0.010 0.000 0.435 69 M N 0.334 119.910 119.600 -0.040 0.000 2.085 69 M HA 0.084 4.659 4.480 -0.043 -0.120 0.309 69 M C -1.824 174.339 176.300 -0.229 0.000 0.947 69 M CA -1.059 54.205 55.300 -0.060 0.000 0.918 69 M CB 1.745 34.361 32.600 0.027 0.000 1.504 69 M HN -0.513 7.623 8.290 -0.057 0.120 0.420 70 L N 7.290 128.281 121.223 -0.387 0.000 2.380 70 L HA 0.127 4.159 4.340 -0.514 0.000 0.273 70 L C -1.348 175.275 176.870 -0.412 0.000 1.138 70 L CA -0.344 54.119 54.840 -0.628 0.000 0.832 70 L CB 1.028 42.227 42.059 -1.434 0.000 1.124 70 L HN 0.885 8.802 8.230 -0.372 0.089 0.454 71 V N 2.602 122.384 119.914 -0.220 0.000 2.350 71 V HA 0.238 4.497 4.120 -0.105 -0.202 0.285 71 V C -0.029 176.195 176.094 0.216 0.000 1.014 71 V CA -2.355 59.916 62.300 -0.048 0.000 0.831 71 V CB 0.366 32.125 31.823 -0.106 0.000 1.000 71 V HN -0.152 7.901 8.190 -0.228 0.000 0.433 72 C N 8.221 127.753 119.300 0.387 0.000 2.796 72 C HA -0.282 4.514 4.460 0.560 0.000 0.394 72 C C 0.891 175.985 174.990 0.172 0.000 1.276 72 C CA 1.207 60.441 59.018 0.360 0.000 2.038 72 C CB 1.213 29.078 27.740 0.209 0.000 2.709 72 C HN -0.098 8.332 8.230 0.334 0.000 0.709 73 D N 1.310 121.786 120.400 0.125 0.000 2.369 73 D HA 0.215 4.907 4.640 0.087 0.000 0.211 73 D C -0.367 175.972 176.300 0.064 0.000 1.077 73 D CA 1.615 55.668 54.000 0.087 0.000 0.842 73 D CB 1.086 41.936 40.800 0.083 0.000 0.947 73 D HN 0.240 8.671 8.370 0.102 0.000 0.509 74 T N -0.185 114.400 114.554 0.051 0.000 3.391 74 T HA 0.083 4.468 4.350 0.057 0.000 0.233 74 T C 1.187 175.922 174.700 0.058 0.000 0.960 74 T CA 2.213 64.341 62.100 0.047 0.000 1.342 74 T CB 1.501 70.381 68.868 0.020 0.000 1.124 74 T HN -0.742 7.472 8.240 0.049 0.056 0.396 75 C N 0.226 119.556 119.300 0.050 0.000 2.435 75 C HA -0.129 4.367 4.460 0.060 0.000 0.279 75 C C -0.266 174.739 174.990 0.025 0.000 1.321 75 C CA 0.503 59.553 59.018 0.052 0.000 1.752 75 C CB -0.434 27.345 27.740 0.064 0.000 1.959 75 C HN -0.449 7.806 8.230 0.040 0.000 0.500 76 D N -1.581 118.825 120.400 0.010 0.000 2.767 76 D HA -0.367 4.419 4.640 -0.045 -0.173 0.239 76 D C -1.606 174.585 176.300 -0.181 0.000 1.103 76 D CA 0.941 54.898 54.000 -0.071 0.000 0.710 76 D CB -0.936 39.812 40.800 -0.087 0.000 1.084 76 D HN 0.256 8.634 8.370 0.043 0.019 0.435 77 K N -1.374 118.918 120.400 -0.181 0.000 2.164 77 K HA 0.328 4.402 4.320 -0.410 0.000 0.258 77 K C -1.113 174.997 176.600 -0.816 0.000 0.951 77 K CA -1.750 54.261 56.287 -0.459 0.000 0.844 77 K CB 2.583 34.876 32.500 -0.345 0.000 1.099 77 K HN -0.761 7.460 8.250 -0.048 0.000 0.435 78 G N 0.837 109.126 108.800 -0.851 0.000 2.353 78 G HA2 0.395 4.208 3.960 -0.547 0.000 0.284 78 G HA3 0.395 4.038 3.960 -0.529 0.000 0.284 78 G C -1.730 172.578 174.900 -0.987 0.000 1.172 78 G CA -0.511 44.148 45.100 -0.736 0.000 0.854 78 G HN 0.410 8.290 8.290 -0.683 0.000 0.485 79 Y N 2.270 122.415 120.300 -0.258 0.000 2.362 79 Y HA 0.340 4.761 4.550 -0.398 -0.110 0.326 79 Y C -0.861 174.803 175.900 -0.394 0.000 1.083 79 Y CA -2.283 55.633 58.100 -0.307 0.000 1.073 79 Y CB 2.293 40.707 38.460 -0.077 0.000 1.211 79 Y HN 0.479 8.528 8.280 -0.386 0.000 0.433 80 H N 6.388 125.281 119.070 -0.295 0.000 2.848 80 H HA 0.278 4.731 4.556 -0.551 -0.227 0.341 80 H C 2.411 177.320 175.328 -0.698 0.000 1.060 80 H CA 0.157 55.777 56.048 -0.713 0.000 1.444 80 H CB 0.654 29.560 29.762 -1.427 0.000 1.446 80 H HN 0.502 8.424 8.280 -0.596 0.000 0.583 81 T N 4.875 119.178 114.554 -0.419 0.000 2.685 81 T HA -0.392 3.850 4.350 -0.181 0.000 0.268 81 T C 1.454 176.075 174.700 -0.131 0.000 1.034 81 T CA 4.509 66.481 62.100 -0.212 0.000 1.149 81 T CB -0.140 68.681 68.868 -0.080 0.000 0.860 81 T HN 0.180 8.209 8.240 -0.352 0.000 0.449 82 F N -4.199 115.781 119.950 0.050 0.000 2.407 82 F HA -0.008 4.536 4.527 0.029 0.000 0.299 82 F C 0.039 175.878 175.800 0.065 0.000 1.097 82 F CA 0.137 58.162 58.000 0.042 0.000 1.422 82 F CB -1.218 37.794 39.000 0.019 0.000 1.067 82 F HN -0.135 7.755 8.300 -0.675 0.005 0.539 83 C N 0.435 119.601 119.300 -0.223 0.000 2.435 83 C HA 0.098 4.611 4.460 0.088 0.000 0.326 83 C C -0.788 174.173 174.990 -0.048 0.000 1.328 83 C CA -0.841 58.146 59.018 -0.052 0.000 1.741 83 C CB -1.888 25.798 27.740 -0.090 0.000 1.998 83 C HN -0.238 7.389 8.230 -0.688 0.190 0.585 84 L N 0.571 121.779 121.223 -0.025 0.000 2.334 84 L HA 0.216 4.537 4.340 -0.032 0.000 0.273 84 L C -1.603 175.277 176.870 0.016 0.000 1.013 84 L CA -0.843 53.998 54.840 0.001 0.000 0.816 84 L CB 2.549 44.641 42.059 0.055 0.000 1.278 84 L HN -0.796 7.321 8.230 -0.013 0.105 0.431 85 Q N 2.080 121.879 119.800 -0.001 0.000 2.401 85 Q HA 0.340 4.690 4.340 0.016 0.000 0.260 85 Q C -1.507 174.494 176.000 0.001 0.000 1.034 85 Q CA -3.327 52.477 55.803 0.001 0.000 0.737 85 Q CB 0.086 28.814 28.738 -0.016 0.000 1.227 85 Q HN 0.296 8.552 8.270 -0.023 0.000 0.488 86 P HA 0.075 4.510 4.420 0.025 0.000 0.275 86 P C -1.818 175.511 177.300 0.048 0.000 1.270 86 P CA -0.752 62.367 63.100 0.031 0.000 0.791 86 P CB 0.760 32.479 31.700 0.032 0.000 1.089 87 V N -1.756 118.189 119.914 0.053 0.000 2.732 87 V HA -0.109 4.183 4.120 0.057 -0.138 0.297 87 V C 0.770 176.903 176.094 0.064 0.000 1.060 87 V CA -0.057 62.281 62.300 0.063 0.000 1.038 87 V CB 1.000 32.870 31.823 0.080 0.000 1.003 87 V HN 0.080 8.298 8.190 0.048 0.000 0.481 88 M N 7.132 126.765 119.600 0.054 0.000 3.117 88 M HA 0.063 4.581 4.480 0.064 0.000 0.292 88 M C -0.630 175.691 176.300 0.036 0.000 1.357 88 M CA -2.156 53.170 55.300 0.044 0.000 1.463 88 M CB -2.367 30.235 32.600 0.003 0.000 1.105 88 M HN 0.337 8.536 8.290 0.038 0.114 0.553 89 K N 1.183 121.611 120.400 0.046 0.000 2.163 89 K HA -0.332 4.020 4.320 0.054 0.000 0.210 89 K C 0.085 176.703 176.600 0.030 0.000 1.048 89 K CA 2.160 58.472 56.287 0.043 0.000 0.928 89 K CB -0.117 32.404 32.500 0.035 0.000 0.716 89 K HN -0.071 8.209 8.250 0.049 0.000 0.459 90 S N -3.161 112.550 115.700 0.018 0.000 2.740 90 S HA 0.160 4.632 4.470 0.003 0.000 0.300 90 S C -1.714 172.872 174.600 -0.024 0.000 1.147 90 S CA -0.761 57.440 58.200 0.003 0.000 0.871 90 S CB 3.419 66.624 63.200 0.008 0.000 1.173 90 S HN -0.230 8.073 8.310 0.024 0.022 0.510 91 V N 2.538 122.429 119.914 -0.039 0.000 2.435 91 V HA 0.322 4.364 4.120 -0.129 0.000 0.290 91 V C -1.545 174.524 176.094 -0.041 0.000 1.030 91 V CA -3.325 58.927 62.300 -0.080 0.000 0.881 91 V CB 0.501 32.266 31.823 -0.096 0.000 0.983 91 V HN 0.141 8.316 8.190 -0.025 0.000 0.445 92 P HA 0.169 4.615 4.420 0.042 0.000 0.272 92 P C -0.949 176.364 177.300 0.021 0.000 1.240 92 P CA -0.545 62.574 63.100 0.031 0.000 0.791 92 P CB 0.707 32.477 31.700 0.116 0.000 0.978 93 T N -0.842 113.734 114.554 0.037 0.000 2.639 93 T HA -0.208 4.152 4.350 0.017 0.000 0.261 93 T C 0.228 174.952 174.700 0.039 0.000 1.053 93 T CA 2.121 64.239 62.100 0.030 0.000 1.158 93 T CB 0.064 68.951 68.868 0.031 0.000 0.863 93 T HN -0.024 8.244 8.240 0.047 0.000 0.413 94 N N -1.514 117.222 118.700 0.061 0.000 2.598 94 N HA 0.018 4.803 4.740 0.075 0.000 0.263 94 N C -1.314 174.255 175.510 0.099 0.000 1.254 94 N CA 0.735 53.829 53.050 0.073 0.000 0.863 94 N CB 0.954 39.473 38.487 0.053 0.000 1.586 94 N HN -0.494 7.925 8.380 0.066 0.000 0.491 95 G N 2.011 110.883 108.800 0.119 0.000 2.734 95 G HA2 -0.380 3.643 3.960 0.105 0.000 0.277 95 G HA3 -0.380 3.631 3.960 0.084 0.000 0.277 95 G C -1.685 173.322 174.900 0.178 0.000 1.099 95 G CA -0.005 45.165 45.100 0.118 0.000 1.218 95 G HN 0.311 8.671 8.290 0.116 0.000 0.554 96 W N 2.418 123.724 121.300 0.010 0.000 2.639 96 W HA 0.336 5.002 4.660 0.010 0.000 0.347 96 W C -2.277 174.252 176.519 0.017 0.000 1.067 96 W CA -0.918 56.434 57.345 0.012 0.000 1.218 96 W CB 2.519 31.985 29.460 0.011 0.000 1.393 96 W HN -0.260 8.311 8.180 0.302 -0.209 0.557 97 K N 4.512 124.338 120.400 -0.956 0.000 2.477 97 K HA 0.401 4.396 4.320 -0.541 0.000 0.255 97 K C -1.035 174.715 176.600 -1.417 0.000 0.952 97 K CA -1.933 53.842 56.287 -0.854 0.000 0.826 97 K CB 3.082 35.324 32.500 -0.431 0.000 1.331 97 K HN -0.224 7.198 8.250 -1.380 0.000 0.437 98 C N 2.874 121.655 119.300 -0.863 0.000 2.328 98 C HA 0.521 4.463 4.460 -0.864 0.000 0.378 98 C C 1.037 175.812 174.990 -0.358 0.000 1.249 98 C CA -2.498 56.145 59.018 -0.626 0.000 2.204 98 C CB 2.641 30.262 27.740 -0.199 0.000 2.218 98 C HN 0.557 8.476 8.230 -0.519 0.000 0.564 99 K N 0.460 120.702 120.400 -0.265 0.000 2.103 99 K HA -0.246 3.969 4.320 -0.175 0.000 0.204 99 K C 1.438 177.954 176.600 -0.140 0.000 1.052 99 K CA 3.226 59.404 56.287 -0.182 0.000 0.945 99 K CB -0.185 32.223 32.500 -0.154 0.000 0.722 99 K HN 0.601 8.684 8.250 -0.277 0.000 0.443 100 N N -1.834 116.786 118.700 -0.133 0.000 2.381 100 N HA -0.166 4.531 4.740 -0.071 0.000 0.182 100 N C 0.736 176.209 175.510 -0.061 0.000 1.025 100 N CA 2.263 55.267 53.050 -0.078 0.000 0.888 100 N CB -0.661 37.798 38.487 -0.046 0.000 0.965 100 N HN -0.067 8.211 8.380 -0.170 0.000 0.438 101 C N -2.232 117.016 119.300 -0.086 0.000 2.611 101 C HA -0.065 4.368 4.460 -0.045 0.000 0.283 101 C C 0.561 175.498 174.990 -0.088 0.000 1.340 101 C CA 1.460 60.433 59.018 -0.076 0.000 1.716 101 C CB 0.490 28.177 27.740 -0.089 0.000 2.134 101 C HN -0.544 7.456 8.230 -0.123 0.155 0.526 102 R N -0.829 119.595 120.500 -0.127 0.000 2.226 102 R HA -0.292 3.984 4.340 -0.106 0.000 0.246 102 R C 1.170 177.423 176.300 -0.078 0.000 1.161 102 R CA 1.186 57.218 56.100 -0.113 0.000 0.997 102 R CB -1.213 29.002 30.300 -0.142 0.000 0.870 102 R HN -0.135 8.033 8.270 -0.170 0.000 0.465 103 I N 0.509 121.037 120.570 -0.070 0.000 3.192 103 I HA -0.296 3.843 4.170 -0.051 0.000 0.314 103 I C 0.710 176.803 176.117 -0.040 0.000 1.243 103 I CA -0.313 60.956 61.300 -0.051 0.000 1.404 103 I CB -1.786 36.188 38.000 -0.043 0.000 1.374 103 I HN -0.619 7.478 8.210 -0.080 0.065 0.522 104 C N 7.272 126.551 119.300 -0.035 0.000 2.639 104 C HA -0.057 4.386 4.460 -0.028 0.000 0.360 104 C C 0.850 175.827 174.990 -0.021 0.000 1.351 104 C CA -0.540 58.461 59.018 -0.028 0.000 2.408 104 C CB 1.006 28.731 27.740 -0.026 0.000 2.517 104 C HN 0.045 8.253 8.230 -0.038 0.000 0.696 105 I N 3.262 123.822 120.570 -0.017 0.000 2.357 105 I HA -0.111 4.052 4.170 -0.012 0.000 0.300 105 I C -0.895 175.215 176.117 -0.011 0.000 1.159 105 I CA 0.499 61.791 61.300 -0.012 0.000 1.339 105 I CB -1.755 36.239 38.000 -0.009 0.000 1.458 105 I HN 0.041 8.241 8.210 -0.017 0.000 0.577 106 S N 7.403 123.096 115.700 -0.012 0.000 2.594 106 S HA 0.297 4.761 4.470 -0.009 0.000 0.296 106 S C -0.505 174.089 174.600 -0.009 0.000 1.124 106 S CA -0.173 58.020 58.200 -0.010 0.000 1.011 106 S CB 1.419 64.612 63.200 -0.013 0.000 1.016 106 S HN -0.039 8.263 8.310 -0.012 0.000 0.485 107 G N 2.773 111.569 108.800 -0.007 0.000 2.340 107 G HA2 -0.125 3.832 3.960 -0.006 0.000 0.527 107 G HA3 -0.125 3.832 3.960 -0.006 0.000 0.527 107 G C -3.181 171.716 174.900 -0.004 0.000 1.381 107 G CA -0.516 44.580 45.100 -0.006 0.000 1.001 107 G HN 0.116 8.402 8.290 -0.007 0.000 0.626 108 P HA 0.049 4.467 4.420 -0.002 0.000 0.264 108 P C -0.906 176.393 177.300 -0.001 0.000 1.537 108 P CA -0.218 62.881 63.100 -0.002 0.000 1.189 108 P CB -0.206 31.493 31.700 -0.002 0.000 1.687 109 S N 5.519 121.219 115.700 -0.002 0.000 2.466 109 S HA -0.054 4.416 4.470 -0.000 0.000 0.286 109 S C -0.130 174.470 174.600 0.000 0.000 1.221 109 S CA 1.103 59.303 58.200 -0.001 0.000 1.091 109 S CB 0.441 63.641 63.200 -0.001 0.000 0.956 109 S HN -0.082 8.227 8.310 -0.002 0.000 0.501 110 S N 5.285 120.986 115.700 0.001 0.000 2.767 110 S HA 0.349 4.820 4.470 0.001 0.000 0.300 110 S C 0.491 175.093 174.600 0.002 0.000 1.123 110 S CA -0.646 57.555 58.200 0.001 0.000 0.992 110 S CB 1.092 64.293 63.200 0.002 0.000 1.138 110 S HN 0.163 8.473 8.310 0.001 0.000 0.550 111 G N 0.000 108.801 108.800 0.002 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 111 G CA 0.000 45.102 45.100 0.003 0.000 0.502 111 G HN 0.000 8.291 8.290 0.002 0.000 0.925