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 3d5i_1_C DATA FIRST_RESID 5 DATA SEQUENCE LADVcRTKLP SQAQDTLALI AKNGPYPYNR DGVVFENRES RLPKKGNGYY DATA SEQUENCE HEFTVVTPXX XDRGTRRVVT GGYGEQYWSP DHYATFQEID PRc 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.951 176.870 0.135 0.000 1.165 5 L CA 0.000 54.927 54.840 0.145 0.000 0.813 5 L CB 0.000 42.185 42.059 0.210 0.000 0.961 6 A N 1.083 123.981 122.820 0.130 0.000 2.492 6 A HA 0.341 4.662 4.320 0.001 0.000 0.236 6 A C -0.438 177.227 177.584 0.134 0.000 1.078 6 A CA 0.294 52.401 52.037 0.117 0.000 0.773 6 A CB 0.123 19.189 19.000 0.111 0.000 1.023 6 A HN 0.712 nan 8.150 nan 0.000 0.504 7 D N -0.647 119.816 120.400 0.105 0.000 2.228 7 D HA 0.521 5.161 4.640 0.001 0.000 0.247 7 D C -1.325 175.029 176.300 0.090 0.000 0.995 7 D CA 0.026 54.083 54.000 0.095 0.000 0.903 7 D CB 1.957 42.796 40.800 0.065 0.000 1.205 7 D HN 0.286 nan 8.370 nan 0.000 0.459 8 V N 2.318 122.280 119.914 0.081 0.000 2.668 8 V HA 0.203 4.323 4.120 0.001 0.000 0.304 8 V C -0.567 175.532 176.094 0.007 0.000 1.071 8 V CA -0.690 61.641 62.300 0.052 0.000 0.894 8 V CB 1.394 33.268 31.823 0.084 0.000 1.008 8 V HN 0.726 nan 8.190 nan 0.000 0.425 9 c N 6.480 125.073 118.600 -0.012 0.000 2.653 9 c HA 0.203 4.773 4.570 0.001 0.000 0.421 9 c C 2.097 176.149 174.090 -0.063 0.000 1.334 9 c CA -0.133 56.178 56.329 -0.030 0.000 1.885 9 c CB 0.300 42.794 42.510 -0.027 0.000 2.645 9 c HN 1.043 nan 8.230 nan 0.000 0.601 10 R N 1.826 122.287 120.500 -0.064 0.000 2.103 10 R HA -0.141 4.199 4.340 0.001 0.000 0.242 10 R C 2.219 178.456 176.300 -0.106 0.000 1.142 10 R CA 2.616 58.661 56.100 -0.092 0.000 0.960 10 R CB -0.981 29.277 30.300 -0.068 0.000 0.858 10 R HN 0.966 nan 8.270 nan 0.000 0.439 11 T N -1.399 113.109 114.554 -0.076 0.000 2.977 11 T HA -0.032 4.318 4.350 0.001 0.000 0.271 11 T C 1.448 176.099 174.700 -0.082 0.000 1.105 11 T CA 0.987 63.045 62.100 -0.071 0.000 1.116 11 T CB -0.027 68.812 68.868 -0.049 0.000 0.878 11 T HN 0.247 nan 8.240 nan 0.000 0.509 12 K N 0.391 120.736 120.400 -0.091 0.000 2.387 12 K HA 0.350 4.670 4.320 0.001 0.000 0.198 12 K C 0.339 176.850 176.600 -0.149 0.000 1.022 12 K CA -0.174 56.059 56.287 -0.091 0.000 1.128 12 K CB 0.179 32.645 32.500 -0.058 0.000 0.853 12 K HN 0.419 nan 8.250 nan 0.000 0.523 13 L N 1.864 122.949 121.223 -0.230 0.000 2.456 13 L HA 0.210 4.551 4.340 0.001 0.000 0.257 13 L C -2.096 174.585 176.870 -0.315 0.000 1.162 13 L CA -2.127 52.467 54.840 -0.410 0.000 0.808 13 L CB -0.028 41.690 42.059 -0.567 0.000 1.136 13 L HN -0.158 nan 8.230 nan 0.000 0.466 14 P HA -0.011 nan 4.420 nan 0.000 0.267 14 P C 0.389 177.587 177.300 -0.170 0.000 1.200 14 P CA -0.146 62.835 63.100 -0.199 0.000 0.772 14 P CB 0.635 32.251 31.700 -0.139 0.000 0.855 15 S N 1.585 117.228 115.700 -0.095 0.000 2.400 15 S HA -0.291 4.180 4.470 0.001 0.000 0.232 15 S C 1.548 176.115 174.600 -0.055 0.000 1.025 15 S CA 1.442 59.601 58.200 -0.069 0.000 0.993 15 S CB -0.847 62.329 63.200 -0.040 0.000 0.808 15 S HN 0.394 nan 8.310 nan 0.000 0.478 16 Q N 1.569 121.347 119.800 -0.037 0.000 2.123 16 Q HA 0.312 4.652 4.340 0.001 0.000 0.199 16 Q C 2.559 178.559 176.000 0.000 0.000 0.966 16 Q CA 1.419 57.225 55.803 0.005 0.000 0.845 16 Q CB -0.789 27.973 28.738 0.040 0.000 0.907 16 Q HN 0.734 nan 8.270 nan 0.000 0.439 17 A N 0.750 123.524 122.820 -0.077 0.000 1.902 17 A HA -0.281 4.039 4.320 0.001 0.000 0.217 17 A C 2.000 179.526 177.584 -0.098 0.000 1.181 17 A CA 1.593 53.560 52.037 -0.118 0.000 0.623 17 A CB -0.511 18.175 19.000 -0.523 0.000 0.818 17 A HN 0.389 nan 8.150 nan 0.000 0.443 18 Q N -0.430 119.293 119.800 -0.128 0.000 2.096 18 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 18 Q C 1.553 177.527 176.000 -0.044 0.000 0.982 18 Q CA 1.464 57.214 55.803 -0.088 0.000 0.850 18 Q CB -0.291 28.390 28.738 -0.094 0.000 0.901 18 Q HN 0.596 nan 8.270 nan 0.000 0.422 19 D N -0.028 120.358 120.400 -0.023 0.000 2.104 19 D HA -0.131 4.509 4.640 0.001 0.000 0.194 19 D C 1.897 178.206 176.300 0.016 0.000 0.994 19 D CA 1.566 55.566 54.000 0.001 0.000 0.830 19 D CB -0.328 40.486 40.800 0.023 0.000 0.959 19 D HN 0.199 nan 8.370 nan 0.000 0.452 20 T N 1.328 115.906 114.554 0.040 0.000 2.746 20 T HA -0.083 4.268 4.350 0.001 0.000 0.267 20 T C 2.232 176.926 174.700 -0.010 0.000 1.039 20 T CA 0.544 62.679 62.100 0.059 0.000 1.142 20 T CB -0.288 68.649 68.868 0.116 0.000 0.866 20 T HN 0.132 nan 8.240 nan 0.000 0.444 21 L N 0.749 121.959 121.223 -0.022 0.000 2.042 21 L HA -0.137 4.203 4.340 0.001 0.000 0.210 21 L C 3.073 179.911 176.870 -0.052 0.000 1.076 21 L CA 1.349 56.161 54.840 -0.047 0.000 0.749 21 L CB -0.756 41.278 42.059 -0.041 0.000 0.893 21 L HN 0.258 nan 8.230 nan 0.000 0.432 22 A N -0.105 122.691 122.820 -0.040 0.000 1.902 22 A HA -0.180 4.140 4.320 0.001 0.000 0.217 22 A C 2.302 179.858 177.584 -0.047 0.000 1.181 22 A CA 1.335 53.348 52.037 -0.041 0.000 0.623 22 A CB -0.636 18.344 19.000 -0.034 0.000 0.818 22 A HN 0.349 nan 8.150 nan 0.000 0.443 23 L N -0.619 120.582 121.223 -0.036 0.000 2.017 23 L HA -0.196 4.144 4.340 0.001 0.000 0.208 23 L C 2.508 179.350 176.870 -0.047 0.000 1.073 23 L CA 1.574 56.387 54.840 -0.045 0.000 0.745 23 L CB -0.401 41.676 42.059 0.030 0.000 0.894 23 L HN 0.425 nan 8.230 nan 0.000 0.432 24 I N -0.420 120.119 120.570 -0.051 0.000 2.226 24 I HA -0.287 3.884 4.170 0.001 0.000 0.245 24 I C 2.762 178.848 176.117 -0.052 0.000 1.100 24 I CA 1.128 62.368 61.300 -0.099 0.000 1.374 24 I CB -0.491 37.299 38.000 -0.350 0.000 1.057 24 I HN 0.215 nan 8.210 nan 0.000 0.413 25 A N 1.634 124.419 122.820 -0.058 0.000 1.948 25 A HA -0.249 4.072 4.320 0.001 0.000 0.220 25 A C 2.146 179.703 177.584 -0.044 0.000 1.177 25 A CA 2.226 54.237 52.037 -0.043 0.000 0.636 25 A CB -0.573 18.403 19.000 -0.040 0.000 0.815 25 A HN 0.619 nan 8.150 nan 0.000 0.449 26 K N -1.776 118.586 120.400 -0.064 0.000 2.397 26 K HA 0.152 4.472 4.320 0.001 0.000 0.202 26 K C -0.189 176.347 176.600 -0.107 0.000 1.022 26 K CA 0.124 56.365 56.287 -0.076 0.000 1.141 26 K CB 0.002 32.454 32.500 -0.081 0.000 0.857 26 K HN 0.263 nan 8.250 nan 0.000 0.514 27 N N 1.363 120.003 118.700 -0.101 0.000 2.783 27 N HA -0.158 4.583 4.740 0.001 0.000 0.247 27 N C 0.398 175.675 175.510 -0.389 0.000 1.089 27 N CA 1.166 54.154 53.050 -0.102 0.000 0.690 27 N CB -1.424 37.043 38.487 -0.033 0.000 0.991 27 N HN 0.787 nan 8.380 nan 0.000 0.552 28 G N -0.225 108.127 108.800 -0.746 0.000 2.584 28 G HA2 -0.262 3.699 3.960 0.001 0.000 0.229 28 G HA3 -0.262 3.699 3.960 0.001 0.000 0.229 28 G C -2.721 171.910 174.900 -0.449 0.000 1.320 28 G CA -0.169 44.299 45.100 -1.053 0.000 0.891 28 G HN 0.262 nan 8.290 nan 0.000 0.573 29 P HA 0.389 nan 4.420 nan 0.000 0.271 29 P C -0.994 176.092 177.300 -0.356 0.000 1.218 29 P CA 0.100 62.989 63.100 -0.351 0.000 0.780 29 P CB 0.250 31.855 31.700 -0.158 0.000 0.901 30 Y N 2.646 122.965 120.300 0.032 0.000 2.327 30 Y HA 0.200 4.750 4.550 0.000 0.000 0.336 30 Y C -0.458 175.426 175.900 -0.026 0.000 1.035 30 Y CA -1.616 56.518 58.100 0.056 0.000 1.165 30 Y CB 0.628 39.196 38.460 0.181 0.000 1.181 30 Y HN 0.385 nan 8.280 nan 0.000 0.494 31 P HA -0.082 nan 4.420 nan 0.000 0.224 31 P C -0.744 176.336 177.300 -0.367 0.000 1.157 31 P CA 1.055 63.957 63.100 -0.329 0.000 0.799 31 P CB 0.436 31.710 31.700 -0.709 0.000 0.809 32 Y N 0.114 120.507 120.300 0.155 0.000 2.409 32 Y HA 0.259 4.809 4.550 0.001 0.000 0.339 32 Y C 1.023 176.985 175.900 0.102 0.000 1.033 32 Y CA -1.786 56.382 58.100 0.113 0.000 1.094 32 Y CB 0.386 38.910 38.460 0.107 0.000 1.210 32 Y HN -0.133 nan 8.280 nan 0.000 0.456 33 N N 3.501 122.346 118.700 0.242 0.000 2.294 33 N HA -0.110 4.630 4.740 0.001 0.000 0.263 33 N C 0.137 175.730 175.510 0.138 0.000 1.281 33 N CA 0.693 53.835 53.050 0.153 0.000 0.846 33 N CB 0.230 38.791 38.487 0.124 0.000 1.061 33 N HN 0.839 nan 8.380 nan 0.000 0.478 34 R N 0.103 120.660 120.500 0.095 0.000 3.840 34 R HA -0.151 4.190 4.340 0.001 0.000 0.464 34 R C -0.945 175.355 176.300 0.000 0.000 0.986 34 R CA 0.720 56.852 56.100 0.053 0.000 1.305 34 R CB -1.651 28.690 30.300 0.068 0.000 1.950 34 R HN 0.644 nan 8.270 nan 0.000 0.526 35 D N 0.779 121.204 120.400 0.041 0.000 2.487 35 D HA 0.255 4.896 4.640 0.001 0.000 0.243 35 D C 1.496 177.602 176.300 -0.323 0.000 1.154 35 D CA 2.109 56.059 54.000 -0.082 0.000 0.876 35 D CB 0.685 41.593 40.800 0.180 0.000 1.161 35 D HN 0.408 nan 8.370 nan 0.000 0.478 36 G N 0.921 109.184 108.800 -0.895 0.000 2.175 36 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 36 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 36 G C 0.486 175.252 174.900 -0.223 0.000 0.982 36 G CA 0.229 44.932 45.100 -0.662 0.000 0.641 36 G HN 0.740 nan 8.290 nan 0.000 0.527 37 V N -0.649 119.166 119.914 -0.164 0.000 3.051 37 V HA 0.716 4.836 4.120 0.001 0.000 0.306 37 V C 1.382 177.484 176.094 0.014 0.000 1.083 37 V CA -0.702 61.592 62.300 -0.010 0.000 1.104 37 V CB 1.512 33.328 31.823 -0.013 0.000 1.027 37 V HN 0.669 nan 8.190 nan 0.000 0.483 38 V N 3.811 123.710 119.914 -0.024 0.000 2.617 38 V HA 0.035 4.155 4.120 0.001 0.000 0.304 38 V C 0.127 176.176 176.094 -0.075 0.000 1.040 38 V CA 0.435 62.622 62.300 -0.187 0.000 1.149 38 V CB -0.058 31.663 31.823 -0.171 0.000 0.914 38 V HN 0.808 nan 8.190 nan 0.000 0.487 39 F N 4.761 124.596 119.950 -0.191 0.000 2.390 39 F HA 0.328 4.855 4.527 0.001 0.000 0.361 39 F C 1.287 177.006 175.800 -0.135 0.000 1.124 39 F CA -0.215 57.677 58.000 -0.181 0.000 1.149 39 F CB 0.886 39.790 39.000 -0.159 0.000 1.160 39 F HN 0.569 nan 8.300 nan 0.000 0.501 40 E N 3.157 122.937 120.200 -0.701 0.000 2.208 40 E HA -0.196 4.154 4.350 0.001 0.000 0.193 40 E C 0.908 177.165 176.600 -0.572 0.000 0.988 40 E CA 0.893 56.998 56.400 -0.491 0.000 0.828 40 E CB -0.157 29.331 29.700 -0.354 0.000 0.763 40 E HN 0.837 nan 8.360 nan 0.000 0.478 41 N N 0.327 118.353 118.700 -1.124 0.000 2.776 41 N HA -0.221 4.520 4.740 0.001 0.000 0.250 41 N C 0.434 175.722 175.510 -0.370 0.000 1.112 41 N CA 0.828 53.442 53.050 -0.727 0.000 0.733 41 N CB -1.095 37.194 38.487 -0.329 0.000 1.097 41 N HN 0.133 nan 8.380 nan 0.000 0.558 42 R N 0.181 120.464 120.500 -0.362 0.000 2.148 42 R HA -0.027 4.314 4.340 0.001 0.000 0.227 42 R C 0.960 177.174 176.300 -0.145 0.000 1.103 42 R CA 1.467 57.442 56.100 -0.208 0.000 0.983 42 R CB -0.091 30.096 30.300 -0.187 0.000 0.874 42 R HN 0.557 nan 8.270 nan 0.000 0.451 43 E N 0.440 120.556 120.200 -0.140 0.000 2.511 43 E HA 0.030 4.380 4.350 0.001 0.000 0.196 43 E C -0.095 176.480 176.600 -0.042 0.000 1.066 43 E CA 0.062 56.424 56.400 -0.064 0.000 0.871 43 E CB 0.245 29.933 29.700 -0.019 0.000 0.863 43 E HN 0.057 nan 8.360 nan 0.000 0.520 44 S N 0.494 116.149 115.700 -0.074 0.000 3.614 44 S HA -0.240 4.230 4.470 0.001 0.000 0.360 44 S C 0.901 175.479 174.600 -0.036 0.000 1.023 44 S CA 0.583 58.746 58.200 -0.062 0.000 1.114 44 S CB -1.007 62.165 63.200 -0.047 0.000 0.907 44 S HN 0.416 nan 8.310 nan 0.000 0.470 45 R N -0.600 119.894 120.500 -0.010 0.000 2.246 45 R HA 0.259 4.600 4.340 0.001 0.000 0.199 45 R C 0.757 176.997 176.300 -0.101 0.000 0.984 45 R CA 0.541 56.668 56.100 0.045 0.000 1.015 45 R CB 0.145 30.604 30.300 0.265 0.000 0.930 45 R HN 0.419 nan 8.270 nan 0.000 0.475 46 L N 1.257 122.297 121.223 -0.305 0.000 2.332 46 L HA 0.434 4.774 4.340 0.001 0.000 0.269 46 L C -2.242 174.505 176.870 -0.204 0.000 1.016 46 L CA -2.653 51.893 54.840 -0.490 0.000 0.809 46 L CB 1.046 42.476 42.059 -1.048 0.000 1.280 46 L HN -0.277 nan 8.230 nan 0.000 0.447 47 P HA -0.010 nan 4.420 nan 0.000 0.265 47 P C -1.032 176.306 177.300 0.062 0.000 1.187 47 P CA 0.070 63.187 63.100 0.029 0.000 0.766 47 P CB 0.284 32.039 31.700 0.091 0.000 0.820 48 K N 3.502 123.906 120.400 0.006 0.000 2.379 48 K HA 0.176 4.496 4.320 0.001 0.000 0.284 48 K C 0.410 176.966 176.600 -0.072 0.000 1.044 48 K CA 0.113 56.394 56.287 -0.010 0.000 0.974 48 K CB 0.371 32.853 32.500 -0.029 0.000 0.962 48 K HN 0.333 nan 8.250 nan 0.000 0.474 49 K N 0.641 120.984 120.400 -0.094 0.000 2.439 49 K HA 0.334 4.655 4.320 0.001 0.000 0.260 49 K C 0.048 176.556 176.600 -0.154 0.000 1.032 49 K CA -0.937 55.169 56.287 -0.302 0.000 0.882 49 K CB 1.313 33.280 32.500 -0.889 0.000 1.420 49 K HN 0.716 nan 8.250 nan 0.000 0.455 50 G N 0.506 109.217 108.800 -0.148 0.000 2.630 50 G HA2 -0.036 3.924 3.960 0.001 0.000 0.236 50 G HA3 -0.036 3.924 3.960 0.001 0.000 0.236 50 G C 0.053 174.956 174.900 0.004 0.000 1.248 50 G CA -0.231 44.845 45.100 -0.040 0.000 0.844 50 G HN 0.547 nan 8.290 nan 0.000 0.588 51 N N -0.057 118.642 118.700 -0.001 0.000 2.353 51 N HA 0.189 4.930 4.740 0.001 0.000 0.248 51 N C 1.390 176.905 175.510 0.008 0.000 1.240 51 N CA 1.068 54.115 53.050 -0.005 0.000 0.862 51 N CB 0.237 38.714 38.487 -0.017 0.000 1.086 51 N HN 0.979 nan 8.380 nan 0.000 0.453 52 G N 1.192 109.979 108.800 -0.021 0.000 2.153 52 G HA2 -0.342 3.619 3.960 0.001 0.000 0.252 52 G HA3 -0.342 3.619 3.960 0.001 0.000 0.252 52 G C 0.352 175.205 174.900 -0.079 0.000 0.994 52 G CA 0.535 45.590 45.100 -0.074 0.000 0.698 52 G HN 0.777 nan 8.290 nan 0.000 0.521 53 Y N -0.121 120.074 120.300 -0.176 0.000 2.337 53 Y HA 0.382 4.933 4.550 0.000 0.000 0.293 53 Y C 1.182 176.904 175.900 -0.295 0.000 1.123 53 Y CA 0.938 58.881 58.100 -0.261 0.000 1.201 53 Y CB 0.169 38.386 38.460 -0.405 0.000 1.011 53 Y HN 0.355 nan 8.280 nan 0.000 0.545 54 Y N 0.446 120.762 120.300 0.027 0.000 2.387 54 Y HA 0.416 4.967 4.550 0.000 0.000 0.336 54 Y C -0.213 175.558 175.900 -0.215 0.000 1.067 54 Y CA -0.933 57.202 58.100 0.058 0.000 1.114 54 Y CB 0.937 39.557 38.460 0.266 0.000 1.208 54 Y HN -0.090 nan 8.280 nan 0.000 0.458 55 H N 1.405 120.633 119.070 0.263 0.000 2.690 55 H HA 0.323 4.879 4.556 0.000 0.000 0.368 55 H C -1.101 174.221 175.328 -0.011 0.000 1.150 55 H CA -1.002 55.084 56.048 0.062 0.000 1.174 55 H CB 2.430 32.183 29.762 -0.014 0.000 1.684 55 H HN 0.747 nan 8.280 nan 0.000 0.538 56 E N 1.813 121.916 120.200 -0.161 0.000 2.227 56 E HA 0.626 4.976 4.350 0.001 0.000 0.268 56 E C -1.416 174.868 176.600 -0.528 0.000 0.907 56 E CA -0.796 55.547 56.400 -0.095 0.000 0.786 56 E CB 2.210 32.010 29.700 0.167 0.000 1.191 56 E HN 0.205 nan 8.360 nan 0.000 0.411 57 F N 0.068 120.112 119.950 0.157 0.000 2.591 57 F HA 0.299 4.827 4.527 0.001 0.000 0.309 57 F C -0.130 175.739 175.800 0.116 0.000 1.098 57 F CA -0.853 57.204 58.000 0.094 0.000 0.937 57 F CB 2.636 41.667 39.000 0.053 0.000 1.250 57 F HN 0.305 nan 8.300 nan 0.000 0.447 58 T N 2.659 117.386 114.554 0.288 0.000 2.869 58 T HA 0.490 4.841 4.350 0.001 0.000 0.295 58 T C -0.412 174.393 174.700 0.174 0.000 0.987 58 T CA -0.333 61.847 62.100 0.132 0.000 1.109 58 T CB 0.972 69.829 68.868 -0.019 0.000 0.932 58 T HN 0.275 nan 8.240 nan 0.000 0.518 59 V N 4.480 124.455 119.914 0.101 0.000 2.398 59 V HA 0.274 4.394 4.120 0.001 0.000 0.286 59 V C 0.355 176.474 176.094 0.042 0.000 1.026 59 V CA -0.852 61.536 62.300 0.146 0.000 0.868 59 V CB 1.761 33.752 31.823 0.279 0.000 0.982 59 V HN 0.702 nan 8.190 nan 0.000 0.443 60 V N 4.266 124.213 119.914 0.054 0.000 2.673 60 V HA 0.116 4.236 4.120 0.001 0.000 0.303 60 V C 0.733 176.830 176.094 0.006 0.000 1.046 60 V CA 0.386 62.682 62.300 -0.006 0.000 1.126 60 V CB 1.164 33.035 31.823 0.079 0.000 0.934 60 V HN 0.992 nan 8.190 nan 0.000 0.487 61 T N 6.142 120.676 114.554 -0.033 0.000 3.053 61 T HA 0.390 4.741 4.350 0.001 0.000 0.363 61 T C -1.534 173.159 174.700 -0.012 0.000 1.239 61 T CA -0.706 61.384 62.100 -0.017 0.000 1.071 61 T CB 0.761 69.599 68.868 -0.049 0.000 1.089 61 T HN 0.721 nan 8.240 nan 0.000 0.527 67 R N 1.016 121.440 120.500 -0.128 0.000 2.200 67 R HA 0.273 4.613 4.340 0.001 0.000 0.208 67 R C 1.311 177.461 176.300 -0.250 0.000 1.033 67 R CA 0.920 56.886 56.100 -0.223 0.000 1.000 67 R CB 0.133 30.329 30.300 -0.174 0.000 0.906 67 R HN 0.644 nan 8.270 nan 0.000 0.462 68 G N -0.330 108.339 108.800 -0.219 0.000 2.568 68 G HA2 -0.323 3.637 3.960 0.001 0.000 0.222 68 G HA3 -0.323 3.637 3.960 0.001 0.000 0.222 68 G C 0.446 175.118 174.900 -0.380 0.000 1.321 68 G CA 0.071 45.029 45.100 -0.237 0.000 0.893 68 G HN 0.244 nan 8.290 nan 0.000 0.569 69 T N -2.496 111.842 114.554 -0.360 0.000 2.975 69 T HA 0.384 4.735 4.350 0.001 0.000 0.261 69 T C 0.925 175.353 174.700 -0.454 0.000 0.984 69 T CA 0.665 62.470 62.100 -0.491 0.000 0.911 69 T CB 0.319 68.995 68.868 -0.319 0.000 1.127 69 T HN 0.681 nan 8.240 nan 0.000 0.514 70 R N 1.739 122.044 120.500 -0.326 0.000 2.389 70 R HA 0.615 4.955 4.340 0.001 0.000 0.295 70 R C -0.164 175.986 176.300 -0.250 0.000 1.075 70 R CA -0.208 55.701 56.100 -0.319 0.000 1.005 70 R CB 0.451 30.745 30.300 -0.011 0.000 0.987 70 R HN 0.148 nan 8.270 nan 0.000 0.452 71 R N 1.493 121.808 120.500 -0.309 0.000 2.740 71 R HA 0.486 4.826 4.340 0.001 0.000 0.273 71 R C -1.276 175.102 176.300 0.131 0.000 0.998 71 R CA -0.992 55.031 56.100 -0.128 0.000 0.900 71 R CB 2.012 32.050 30.300 -0.436 0.000 1.223 71 R HN 0.292 nan 8.270 nan 0.000 0.466 72 V N 1.598 121.694 119.914 0.303 0.000 2.628 72 V HA 0.549 4.669 4.120 0.001 0.000 0.306 72 V C -0.420 175.934 176.094 0.435 0.000 1.045 72 V CA -0.777 61.766 62.300 0.404 0.000 0.905 72 V CB 2.396 34.442 31.823 0.372 0.000 0.997 72 V HN 0.415 nan 8.190 nan 0.000 0.436 73 V N 3.261 123.424 119.914 0.416 0.000 2.540 73 V HA 0.612 4.733 4.120 0.001 0.000 0.302 73 V C 0.176 176.548 176.094 0.463 0.000 1.035 73 V CA -0.480 62.020 62.300 0.334 0.000 0.873 73 V CB 2.194 33.970 31.823 -0.078 0.000 0.992 73 V HN 1.030 nan 8.190 nan 0.000 0.428 74 T N 1.432 116.280 114.554 0.490 0.000 2.945 74 T HA 0.842 5.193 4.350 0.001 0.000 0.286 74 T C 0.132 175.085 174.700 0.423 0.000 1.025 74 T CA -0.332 62.018 62.100 0.416 0.000 1.039 74 T CB 1.949 71.027 68.868 0.349 0.000 1.068 74 T HN 0.952 nan 8.240 nan 0.000 0.497 75 G N -0.748 108.197 108.800 0.242 0.000 2.511 75 G HA2 0.545 4.505 3.960 0.001 0.000 0.318 75 G HA3 0.545 4.505 3.960 0.001 0.000 0.318 75 G C 0.893 175.541 174.900 -0.420 0.000 1.210 75 G CA -0.578 44.464 45.100 -0.098 0.000 0.969 75 G HN 1.033 nan 8.290 nan 0.000 0.484 76 G N -1.140 106.945 108.800 -1.192 0.000 2.535 76 G HA2 -0.124 3.837 3.960 0.001 0.000 0.218 76 G HA3 -0.124 3.837 3.960 0.001 0.000 0.218 76 G C 0.606 175.105 174.900 -0.668 0.000 1.122 76 G CA 0.722 45.286 45.100 -0.894 0.000 0.769 76 G HN 0.495 nan 8.290 nan 0.000 0.549 77 Y N -0.538 119.662 120.300 -0.166 0.000 2.636 77 Y HA 0.411 4.961 4.550 0.001 0.000 0.260 77 Y C 1.716 177.606 175.900 -0.016 0.000 1.177 77 Y CA -0.296 57.785 58.100 -0.030 0.000 1.209 77 Y CB 0.684 39.170 38.460 0.044 0.000 1.166 77 Y HN 0.196 nan 8.280 nan 0.000 0.531 78 G N 0.036 108.870 108.800 0.057 0.000 2.144 78 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 78 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 78 G C -0.160 174.767 174.900 0.045 0.000 0.988 78 G CA -0.446 44.682 45.100 0.046 0.000 0.659 78 G HN 0.318 nan 8.290 nan 0.000 0.522 79 E N 0.472 120.714 120.200 0.070 0.000 2.398 79 E HA 0.526 4.877 4.350 0.001 0.000 0.263 79 E C 0.507 177.074 176.600 -0.055 0.000 1.046 79 E CA 0.546 56.939 56.400 -0.012 0.000 0.908 79 E CB 0.427 30.169 29.700 0.070 0.000 0.963 79 E HN 0.598 nan 8.360 nan 0.000 0.431 80 Q N 1.328 120.985 119.800 -0.238 0.000 2.323 80 Q HA 0.495 4.835 4.340 0.001 0.000 0.271 80 Q C -1.390 174.439 176.000 -0.285 0.000 1.048 80 Q CA -0.621 55.121 55.803 -0.102 0.000 0.792 80 Q CB 1.641 30.372 28.738 -0.012 0.000 1.280 80 Q HN 0.473 nan 8.270 nan 0.000 0.441 81 Y N 0.552 120.983 120.300 0.218 0.000 2.485 81 Y HA 0.480 5.031 4.550 0.001 0.000 0.345 81 Y C -0.906 175.238 175.900 0.408 0.000 0.998 81 Y CA -0.811 57.455 58.100 0.277 0.000 1.059 81 Y CB 1.798 40.353 38.460 0.158 0.000 1.234 81 Y HN 0.622 nan 8.280 nan 0.000 0.461 82 W N 2.694 124.201 121.300 0.346 0.000 2.573 82 W HA 0.645 5.306 4.660 0.001 0.000 0.326 82 W C -1.295 175.307 176.519 0.139 0.000 1.049 82 W CA -0.816 56.648 57.345 0.198 0.000 1.220 82 W CB 2.044 31.568 29.460 0.107 0.000 1.373 82 W HN 0.454 nan 8.180 nan 0.000 0.507 83 S N 6.949 122.256 115.700 -0.656 0.000 2.779 83 S HA 0.339 4.810 4.470 0.001 0.000 0.293 83 S C -1.677 172.081 174.600 -1.404 0.000 1.150 83 S CA -1.396 56.198 58.200 -1.010 0.000 1.057 83 S CB 1.903 64.554 63.200 -0.915 0.000 1.021 83 S HN 0.451 nan 8.310 nan 0.000 0.485 84 P HA 0.199 nan 4.420 nan 0.000 0.249 84 P C -0.370 176.625 177.300 -0.508 0.000 1.229 84 P CA 0.421 62.969 63.100 -0.920 0.000 0.788 84 P CB -0.165 31.246 31.700 -0.482 0.000 1.072 85 D N -2.723 117.383 120.400 -0.490 0.000 3.007 85 D HA 0.068 4.708 4.640 0.001 0.000 0.363 85 D C 0.021 176.180 176.300 -0.235 0.000 1.474 85 D CA -0.868 52.953 54.000 -0.299 0.000 0.767 85 D CB -1.384 39.279 40.800 -0.227 0.000 1.227 85 D HN -0.137 nan 8.370 nan 0.000 0.471 86 H N 0.770 119.545 119.070 -0.491 0.000 2.880 86 H HA -0.255 4.302 4.556 0.001 0.000 0.304 86 H C -0.564 174.531 175.328 -0.388 0.000 1.259 86 H CA 0.642 56.387 56.048 -0.504 0.000 1.153 86 H CB -2.023 27.596 29.762 -0.239 0.000 1.395 86 H HN 0.428 nan 8.280 nan 0.000 0.420 87 Y N -4.451 115.691 120.300 -0.264 0.000 4.729 87 Y HA -0.317 4.233 4.550 0.001 0.000 0.239 87 Y C 1.811 177.475 175.900 -0.393 0.000 1.043 87 Y CA 1.377 59.203 58.100 -0.456 0.000 2.045 87 Y CB -2.007 36.483 38.460 0.050 0.000 1.599 87 Y HN 0.470 nan 8.280 nan 0.000 0.655 88 A N -0.199 122.479 122.820 -0.236 0.000 1.897 88 A HA 0.169 4.489 4.320 0.001 0.000 0.215 88 A C 1.438 178.910 177.584 -0.188 0.000 1.181 88 A CA 1.916 53.865 52.037 -0.147 0.000 0.620 88 A CB -0.218 18.707 19.000 -0.126 0.000 0.821 88 A HN 0.705 nan 8.150 nan 0.000 0.443 89 T N -4.400 109.944 114.554 -0.351 0.000 2.906 89 T HA 0.693 5.043 4.350 0.001 0.000 0.295 89 T C -0.903 173.485 174.700 -0.520 0.000 1.075 89 T CA -0.679 61.258 62.100 -0.272 0.000 1.005 89 T CB 1.514 70.297 68.868 -0.141 0.000 1.136 89 T HN 0.074 nan 8.240 nan 0.000 0.498 90 F N 0.296 120.233 119.950 -0.023 0.000 2.565 90 F HA 0.568 5.095 4.527 0.000 0.000 0.313 90 F C 0.031 175.895 175.800 0.107 0.000 1.091 90 F CA -0.884 57.128 58.000 0.021 0.000 0.915 90 F CB 2.710 41.712 39.000 0.004 0.000 1.208 90 F HN 0.535 nan 8.300 nan 0.000 0.453 91 Q N 1.382 121.416 119.800 0.390 0.000 2.340 91 Q HA 0.308 4.648 4.340 0.001 0.000 0.268 91 Q C -1.069 175.171 176.000 0.400 0.000 1.031 91 Q CA -0.965 55.050 55.803 0.353 0.000 0.804 91 Q CB 2.749 31.686 28.738 0.332 0.000 1.286 91 Q HN 0.540 nan 8.270 nan 0.000 0.448 92 E N 2.697 123.085 120.200 0.313 0.000 2.299 92 E HA 0.125 4.475 4.350 0.001 0.000 0.272 92 E C -0.844 175.799 176.600 0.071 0.000 1.043 92 E CA -0.227 56.264 56.400 0.151 0.000 0.895 92 E CB 0.570 30.336 29.700 0.110 0.000 1.011 92 E HN 0.467 nan 8.360 nan 0.000 0.432 93 I N 4.190 124.763 120.570 0.005 0.000 2.452 93 I HA -0.003 4.167 4.170 0.001 0.000 0.287 93 I C 0.231 176.331 176.117 -0.030 0.000 1.079 93 I CA -0.032 61.271 61.300 0.005 0.000 1.387 93 I CB 0.613 38.614 38.000 0.003 0.000 1.404 93 I HN 0.488 nan 8.210 nan 0.000 0.522 94 D N 9.798 130.191 120.400 -0.013 0.000 2.380 94 D HA 0.181 4.821 4.640 0.001 0.000 0.230 94 D C -1.542 174.744 176.300 -0.023 0.000 1.154 94 D CA -2.327 51.665 54.000 -0.014 0.000 0.859 94 D CB 1.321 42.120 40.800 -0.002 0.000 1.045 94 D HN 0.238 nan 8.370 nan 0.000 0.495 95 P HA -0.054 nan 4.420 nan 0.000 0.236 95 P C 0.802 178.089 177.300 -0.022 0.000 1.177 95 P CA 0.333 63.417 63.100 -0.026 0.000 0.773 95 P CB 0.148 31.834 31.700 -0.024 0.000 0.878 96 R N -0.148 120.342 120.500 -0.016 0.000 2.359 96 R HA 0.161 4.502 4.340 0.001 0.000 0.231 96 R C 0.524 176.815 176.300 -0.014 0.000 0.913 96 R CA 0.042 56.134 56.100 -0.013 0.000 1.075 96 R CB -1.296 28.999 30.300 -0.008 0.000 1.087 96 R HN 0.220 nan 8.270 nan 0.000 0.515 97 c N 0.000 118.590 118.600 -0.017 0.000 2.653 97 c HA 0.000 4.570 4.570 0.001 0.000 0.325 97 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 97 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568