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 2x70_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 3.983 124.545 120.570 -0.014 0.000 2.710 1 I HA 0.016 4.152 4.170 -0.057 0.000 0.286 1 I C -0.251 175.902 176.117 0.059 0.000 1.181 1 I CA 0.843 62.128 61.300 -0.024 0.000 1.430 1 I CB 0.587 38.502 38.000 -0.141 0.000 1.367 1 I HN 0.606 nan 8.210 nan 0.000 0.577 2 Q N 6.948 126.802 119.800 0.090 0.000 2.289 2 Q HA 0.548 4.854 4.340 -0.057 0.000 0.270 2 Q C -1.242 174.870 176.000 0.186 0.000 1.038 2 Q CA -0.905 55.011 55.803 0.188 0.000 0.812 2 Q CB 2.894 31.729 28.738 0.161 0.000 1.300 2 Q HN 0.557 nan 8.270 nan 0.000 0.427 3 R N 0.845 121.506 120.500 0.269 0.000 2.621 3 R HA 0.484 4.790 4.340 -0.057 0.000 0.292 3 R C -0.861 175.560 176.300 0.202 0.000 0.969 3 R CA -0.735 55.484 56.100 0.200 0.000 0.887 3 R CB 2.075 32.475 30.300 0.166 0.000 1.180 3 R HN 0.447 nan 8.270 nan 0.000 0.450 4 T N 4.808 119.443 114.554 0.137 0.000 2.814 4 T HA 0.160 4.476 4.350 -0.057 0.000 0.297 4 T C -2.081 172.651 174.700 0.055 0.000 0.956 4 T CA -1.144 61.009 62.100 0.089 0.000 1.123 4 T CB 0.631 69.548 68.868 0.081 0.000 0.902 4 T HN 0.314 nan 8.240 nan 0.000 0.528 5 P HA 0.118 nan 4.420 nan 0.000 0.267 5 P C -0.338 176.978 177.300 0.026 0.000 1.205 5 P CA -0.191 62.915 63.100 0.010 0.000 0.765 5 P CB 0.626 32.175 31.700 -0.253 0.000 0.828 6 K N 3.294 123.732 120.400 0.064 0.000 2.218 6 K HA 0.471 4.757 4.320 -0.057 0.000 0.276 6 K C 0.164 176.786 176.600 0.036 0.000 1.022 6 K CA -0.484 55.832 56.287 0.050 0.000 0.946 6 K CB 0.657 33.193 32.500 0.061 0.000 1.000 6 K HN 0.456 nan 8.250 nan 0.000 0.468 7 I N 2.569 123.172 120.570 0.055 0.000 2.466 7 I HA 0.186 4.322 4.170 -0.057 0.000 0.289 7 I C -0.608 175.596 176.117 0.145 0.000 1.026 7 I CA -0.669 60.676 61.300 0.076 0.000 1.078 7 I CB 1.843 39.869 38.000 0.044 0.000 1.249 7 I HN 0.400 nan 8.210 nan 0.000 0.429 8 Q N 5.507 125.451 119.800 0.240 0.000 2.337 8 Q HA 0.631 4.937 4.340 -0.057 0.000 0.270 8 Q C -1.331 174.938 176.000 0.449 0.000 1.043 8 Q CA -0.863 55.144 55.803 0.339 0.000 0.794 8 Q CB 3.549 32.503 28.738 0.360 0.000 1.281 8 Q HN 0.401 nan 8.270 nan 0.000 0.446 9 V N 3.668 123.830 119.914 0.412 0.000 2.448 9 V HA 0.639 4.725 4.120 -0.057 0.000 0.295 9 V C -0.928 175.483 176.094 0.530 0.000 1.025 9 V CA -0.688 61.812 62.300 0.333 0.000 0.859 9 V CB 0.267 32.242 31.823 0.253 0.000 0.988 9 V HN 0.779 nan 8.190 nan 0.000 0.431 10 Y N 1.607 122.005 120.300 0.163 0.000 2.741 10 Y HA 0.742 5.250 4.550 -0.070 0.000 0.339 10 Y C -0.315 175.597 175.900 0.021 0.000 1.226 10 Y CA -1.143 57.102 58.100 0.242 0.000 1.072 10 Y CB 1.055 39.640 38.460 0.207 0.000 1.331 10 Y HN 0.541 nan 8.280 nan 0.000 0.453 11 S N 0.920 116.770 115.700 0.250 0.000 2.617 11 S HA 0.416 4.852 4.470 -0.057 0.000 0.283 11 S C 0.741 175.458 174.600 0.195 0.000 1.189 11 S CA -0.533 57.741 58.200 0.123 0.000 1.036 11 S CB 2.131 65.517 63.200 0.309 0.000 1.014 11 S HN 1.020 nan 8.310 nan 0.000 0.522 12 R N 0.792 121.349 120.500 0.095 0.000 2.081 12 R HA -0.062 4.244 4.340 -0.057 0.000 0.235 12 R C 0.106 176.297 176.300 -0.181 0.000 1.131 12 R CA 1.174 57.237 56.100 -0.063 0.000 0.960 12 R CB -0.185 30.007 30.300 -0.180 0.000 0.856 12 R HN 0.782 nan 8.270 nan 0.000 0.436 13 H N -0.028 119.140 119.070 0.163 0.000 2.573 13 H HA 0.311 4.807 4.556 -0.101 0.000 0.351 13 H C -2.313 173.109 175.328 0.157 0.000 1.163 13 H CA -2.736 53.390 56.048 0.130 0.000 1.205 13 H CB 1.309 31.131 29.762 0.100 0.000 1.605 13 H HN 0.044 nan 8.280 nan 0.000 0.525 14 P HA -0.057 nan 4.420 nan 0.000 0.260 14 P C -0.480 176.949 177.300 0.214 0.000 1.172 14 P CA 0.224 63.449 63.100 0.208 0.000 0.760 14 P CB 0.167 31.953 31.700 0.144 0.000 0.773 15 A N 4.046 127.025 122.820 0.265 0.000 2.488 15 A HA 0.153 4.439 4.320 -0.057 0.000 0.249 15 A C 0.244 177.916 177.584 0.147 0.000 1.083 15 A CA 0.220 52.416 52.037 0.266 0.000 0.768 15 A CB -0.179 19.124 19.000 0.504 0.000 1.017 15 A HN 0.541 nan 8.150 nan 0.000 0.496 16 E N 2.103 122.351 120.200 0.079 0.000 2.246 16 E HA 0.178 4.494 4.350 -0.057 0.000 0.266 16 E C -1.016 175.589 176.600 0.009 0.000 0.880 16 E CA -1.026 55.397 56.400 0.039 0.000 0.762 16 E CB 1.220 30.930 29.700 0.016 0.000 1.180 16 E HN 0.714 nan 8.360 nan 0.000 0.416 17 N N 1.188 119.902 118.700 0.023 0.000 2.412 17 N HA 0.032 4.738 4.740 -0.057 0.000 0.258 17 N C 0.977 176.478 175.510 -0.016 0.000 1.236 17 N CA 1.443 54.501 53.050 0.014 0.000 0.882 17 N CB 0.918 39.423 38.487 0.029 0.000 1.066 17 N HN 0.908 nan 8.380 nan 0.000 0.465 18 G N 1.357 110.134 108.800 -0.038 0.000 2.179 18 G HA2 -0.288 3.638 3.960 -0.057 0.000 0.260 18 G HA3 -0.288 3.638 3.960 -0.057 0.000 0.260 18 G C -0.195 174.663 174.900 -0.070 0.000 0.977 18 G CA 0.136 45.209 45.100 -0.045 0.000 0.641 18 G HN 0.560 nan 8.290 nan 0.000 0.533 19 K N 1.366 121.710 120.400 -0.094 0.000 2.292 19 K HA 0.552 4.838 4.320 -0.057 0.000 0.257 19 K C 0.665 177.170 176.600 -0.159 0.000 0.940 19 K CA -0.013 56.213 56.287 -0.102 0.000 0.811 19 K CB 1.839 34.294 32.500 -0.075 0.000 1.120 19 K HN 0.429 nan 8.250 nan 0.000 0.428 20 S N 2.599 118.213 115.700 -0.144 0.000 2.550 20 S HA 0.016 4.452 4.470 -0.057 0.000 0.285 20 S C 0.217 174.729 174.600 -0.146 0.000 1.326 20 S CA -0.219 57.880 58.200 -0.169 0.000 1.037 20 S CB 0.372 63.503 63.200 -0.115 0.000 0.838 20 S HN 0.792 nan 8.310 nan 0.000 0.519 21 N N -0.337 118.263 118.700 -0.168 0.000 3.373 21 N HA 0.456 5.162 4.740 -0.057 0.000 0.275 21 N C -2.272 173.272 175.510 0.057 0.000 1.489 21 N CA -0.728 52.352 53.050 0.049 0.000 0.872 21 N CB 0.657 39.099 38.487 -0.076 0.000 1.555 21 N HN 0.601 nan 8.380 nan 0.000 0.500 22 F N 0.931 121.038 119.950 0.261 0.000 2.529 22 F HA 0.489 5.020 4.527 0.007 0.000 0.320 22 F C -0.136 175.652 175.800 -0.019 0.000 1.118 22 F CA -0.780 57.324 58.000 0.173 0.000 0.915 22 F CB 1.626 40.654 39.000 0.047 0.000 1.161 22 F HN 0.247 nan 8.300 nan 0.000 0.445 23 L N 5.228 126.269 121.223 -0.303 0.000 2.281 23 L HA 0.459 4.765 4.340 -0.057 0.000 0.285 23 L C -0.804 175.820 176.870 -0.410 0.000 1.074 23 L CA -0.129 54.196 54.840 -0.859 0.000 0.817 23 L CB -0.010 41.137 42.059 -1.519 0.000 1.168 23 L HN 0.436 nan 8.230 nan 0.000 0.434 24 N N 3.798 122.196 118.700 -0.504 0.000 2.362 24 N HA 0.388 5.094 4.740 -0.057 0.000 0.298 24 N C -1.325 173.958 175.510 -0.379 0.000 1.048 24 N CA -0.315 52.458 53.050 -0.462 0.000 0.858 24 N CB 1.763 39.676 38.487 -0.956 0.000 1.218 24 N HN 0.622 nan 8.380 nan 0.000 0.488 25 c N 3.947 122.513 118.600 -0.057 0.000 2.356 25 c HA 0.408 4.944 4.570 -0.057 0.000 0.324 25 c C -1.017 173.254 174.090 0.302 0.000 1.167 25 c CA -0.786 55.600 56.329 0.095 0.000 1.420 25 c CB -1.358 41.186 42.510 0.056 0.000 2.036 25 c HN 0.669 nan 8.230 nan 0.000 0.435 26 Y N 6.792 127.246 120.300 0.257 0.000 2.404 26 Y HA 0.558 5.081 4.550 -0.045 0.000 0.344 26 Y C -0.029 176.039 175.900 0.279 0.000 0.970 26 Y CA -0.568 57.725 58.100 0.321 0.000 1.180 26 Y CB 1.131 39.838 38.460 0.411 0.000 1.138 26 Y HN 0.662 nan 8.280 nan 0.000 0.510 27 V N 3.845 123.711 119.914 -0.080 0.000 2.398 27 V HA 0.910 4.996 4.120 -0.057 0.000 0.286 27 V C -0.455 175.605 176.094 -0.058 0.000 1.026 27 V CA -0.250 62.006 62.300 -0.073 0.000 0.868 27 V CB 0.789 32.582 31.823 -0.050 0.000 0.982 27 V HN 0.822 nan 8.190 nan 0.000 0.443 28 S N 2.100 117.800 115.700 -0.000 0.000 2.618 28 S HA 0.859 5.295 4.470 -0.057 0.000 0.277 28 S C 0.656 175.373 174.600 0.195 0.000 1.138 28 S CA -0.035 58.209 58.200 0.074 0.000 0.844 28 S CB 1.332 64.433 63.200 -0.165 0.000 1.127 28 S HN 2.637 nan 8.310 nan 0.000 0.474 29 G N 0.372 109.240 108.800 0.114 0.000 2.153 29 G HA2 -0.202 3.724 3.960 -0.057 0.000 0.252 29 G HA3 -0.202 3.724 3.960 -0.057 0.000 0.252 29 G C -0.208 174.768 174.900 0.126 0.000 0.994 29 G CA 0.635 45.790 45.100 0.091 0.000 0.698 29 G HN 1.608 nan 8.290 nan 0.000 0.521 30 F N -0.835 119.165 119.950 0.083 0.000 2.408 30 F HA 0.918 5.409 4.527 -0.060 0.000 0.325 30 F C 0.159 176.129 175.800 0.284 0.000 1.082 30 F CA -1.767 56.250 58.000 0.029 0.000 1.032 30 F CB 1.369 40.202 39.000 -0.278 0.000 1.259 30 F HN 0.211 nan 8.300 nan 0.000 0.503 31 H N 0.787 120.101 119.070 0.406 0.000 3.139 31 H HA 0.266 4.788 4.556 -0.057 0.000 0.325 31 H C -3.045 172.586 175.328 0.505 0.000 1.146 31 H CA -1.289 55.029 56.048 0.449 0.000 1.351 31 H CB 2.835 32.712 29.762 0.192 0.000 2.005 31 H HN 0.476 nan 8.280 nan 0.000 0.517 32 P HA 0.019 nan 4.420 nan 0.000 0.282 32 P C 0.667 178.150 177.300 0.306 0.000 1.286 32 P CA -0.022 63.223 63.100 0.242 0.000 0.777 32 P CB 0.771 32.564 31.700 0.155 0.000 1.184 33 S N -2.695 112.948 115.700 -0.094 0.000 2.496 33 S HA -0.050 4.386 4.470 -0.057 0.000 0.224 33 S C 0.664 175.296 174.600 0.053 0.000 0.996 33 S CA 0.221 58.254 58.200 -0.278 0.000 0.927 33 S CB -0.970 61.559 63.200 -1.118 0.000 0.774 33 S HN 0.450 nan 8.310 nan 0.000 0.524 34 D N 1.377 121.795 120.400 0.031 0.000 2.412 34 D HA 0.352 4.958 4.640 -0.057 0.000 0.257 34 D C -0.576 175.758 176.300 0.058 0.000 1.217 34 D CA 0.286 54.287 54.000 0.003 0.000 0.897 34 D CB -0.009 40.764 40.800 -0.046 0.000 1.132 34 D HN 0.460 nan 8.370 nan 0.000 0.493 35 I N 2.192 122.758 120.570 -0.007 0.000 2.827 35 I HA 0.300 4.436 4.170 -0.057 0.000 0.298 35 I C -1.285 174.755 176.117 -0.129 0.000 1.235 35 I CA -0.719 60.533 61.300 -0.079 0.000 1.021 35 I CB 1.870 39.651 38.000 -0.365 0.000 1.259 35 I HN 0.252 nan 8.210 nan 0.000 0.427 36 E N 5.570 125.677 120.200 -0.156 0.000 2.145 36 E HA 0.568 4.883 4.350 -0.057 0.000 0.270 36 E C -1.626 174.800 176.600 -0.289 0.000 0.906 36 E CA -0.635 55.657 56.400 -0.180 0.000 0.761 36 E CB 2.337 31.964 29.700 -0.123 0.000 1.116 36 E HN 0.329 nan 8.360 nan 0.000 0.408 37 V N 4.257 123.896 119.914 -0.458 0.000 2.577 37 V HA 0.329 4.415 4.120 -0.057 0.000 0.303 37 V C -0.693 175.089 176.094 -0.519 0.000 1.042 37 V CA -0.855 61.053 62.300 -0.652 0.000 0.872 37 V CB 2.021 33.042 31.823 -1.335 0.000 0.998 37 V HN 0.636 nan 8.190 nan 0.000 0.423 38 D N 4.003 124.221 120.400 -0.304 0.000 2.619 38 D HA 0.558 5.164 4.640 -0.057 0.000 0.241 38 D C -0.756 175.469 176.300 -0.125 0.000 1.087 38 D CA -0.321 53.573 54.000 -0.175 0.000 0.851 38 D CB 2.964 43.699 40.800 -0.109 0.000 1.474 38 D HN 0.306 nan 8.370 nan 0.000 0.478 39 L N 2.147 123.325 121.223 -0.074 0.000 2.275 39 L HA 0.438 4.744 4.340 -0.057 0.000 0.288 39 L C -0.284 176.583 176.870 -0.006 0.000 1.046 39 L CA -0.619 54.197 54.840 -0.040 0.000 0.805 39 L CB 0.892 42.923 42.059 -0.048 0.000 1.193 39 L HN 0.124 nan 8.230 nan 0.000 0.426 40 L N 4.168 125.401 121.223 0.017 0.000 2.329 40 L HA 0.534 4.839 4.340 -0.057 0.000 0.279 40 L C -0.228 176.641 176.870 -0.001 0.000 1.014 40 L CA -0.618 54.225 54.840 0.006 0.000 0.814 40 L CB 1.759 43.813 42.059 -0.009 0.000 1.257 40 L HN 0.510 nan 8.230 nan 0.000 0.424 41 K N 3.123 123.480 120.400 -0.072 0.000 2.339 41 K HA 0.301 4.587 4.320 -0.057 0.000 0.264 41 K C -0.217 176.253 176.600 -0.217 0.000 0.986 41 K CA -0.438 55.678 56.287 -0.285 0.000 0.866 41 K CB 0.550 32.950 32.500 -0.166 0.000 1.103 41 K HN 0.686 nan 8.250 nan 0.000 0.441 42 N N 3.367 121.914 118.700 -0.255 0.000 2.716 42 N HA -0.265 4.441 4.740 -0.057 0.000 0.250 42 N C 0.473 175.937 175.510 -0.077 0.000 1.033 42 N CA 0.679 53.648 53.050 -0.135 0.000 0.727 42 N CB -0.828 37.591 38.487 -0.112 0.000 0.950 42 N HN 1.072 nan 8.380 nan 0.000 0.541 43 G N -1.199 107.563 108.800 -0.064 0.000 2.225 43 G HA2 -0.330 3.596 3.960 -0.057 0.000 0.254 43 G HA3 -0.330 3.596 3.960 -0.057 0.000 0.254 43 G C -0.179 174.701 174.900 -0.033 0.000 0.988 43 G CA 0.597 45.675 45.100 -0.037 0.000 0.625 43 G HN 0.534 nan 8.290 nan 0.000 0.527 44 E N 0.169 120.345 120.200 -0.039 0.000 2.195 44 E HA 0.480 4.796 4.350 -0.057 0.000 0.271 44 E C 0.385 176.971 176.600 -0.022 0.000 0.923 44 E CA -1.004 55.380 56.400 -0.028 0.000 0.790 44 E CB 1.544 31.229 29.700 -0.025 0.000 1.155 44 E HN 0.346 nan 8.360 nan 0.000 0.402 45 R N 2.913 123.402 120.500 -0.018 0.000 2.585 45 R HA 0.037 4.343 4.340 -0.057 0.000 0.275 45 R C -0.506 175.792 176.300 -0.004 0.000 1.018 45 R CA 0.145 56.236 56.100 -0.015 0.000 1.072 45 R CB 0.233 30.522 30.300 -0.018 0.000 0.953 45 R HN 0.481 nan 8.270 nan 0.000 0.419 46 I N 5.048 125.620 120.570 0.004 0.000 2.325 46 I HA 0.015 4.151 4.170 -0.057 0.000 0.291 46 I C 1.007 177.130 176.117 0.010 0.000 1.019 46 I CA -0.067 61.242 61.300 0.016 0.000 1.302 46 I CB 1.671 39.689 38.000 0.030 0.000 1.401 46 I HN 0.786 nan 8.210 nan 0.000 0.485 47 E N 4.672 124.878 120.200 0.010 0.000 2.072 47 E HA -0.110 4.206 4.350 -0.057 0.000 0.190 47 E C 0.391 176.996 176.600 0.007 0.000 0.982 47 E CA 0.991 57.396 56.400 0.008 0.000 0.803 47 E CB 0.055 29.759 29.700 0.008 0.000 0.755 47 E HN 0.461 nan 8.360 nan 0.000 0.453 48 K N 1.732 122.135 120.400 0.005 0.000 2.737 48 K HA 0.168 4.454 4.320 -0.057 0.000 0.251 48 K C -1.128 175.461 176.600 -0.018 0.000 1.280 48 K CA -0.145 56.141 56.287 -0.003 0.000 1.219 48 K CB 0.439 32.940 32.500 0.002 0.000 1.587 48 K HN -0.087 nan 8.250 nan 0.000 0.279 49 V N 1.676 121.579 119.914 -0.018 0.000 2.417 49 V HA 0.221 4.307 4.120 -0.057 0.000 0.291 49 V C 0.060 176.099 176.094 -0.092 0.000 1.024 49 V CA -0.794 61.482 62.300 -0.040 0.000 0.861 49 V CB 1.595 33.440 31.823 0.036 0.000 0.985 49 V HN 0.445 nan 8.190 nan 0.000 0.436 50 E N 2.630 122.628 120.200 -0.336 0.000 2.281 50 E HA 0.754 5.070 4.350 -0.057 0.000 0.257 50 E C -1.211 174.985 176.600 -0.674 0.000 0.971 50 E CA -0.823 55.274 56.400 -0.505 0.000 0.839 50 E CB 2.049 31.384 29.700 -0.608 0.000 1.238 50 E HN 0.982 nan 8.360 nan 0.000 0.412 51 H N -2.547 116.195 119.070 -0.545 0.000 3.012 51 H HA 0.461 4.983 4.556 -0.056 0.000 0.367 51 H C -0.784 174.476 175.328 -0.113 0.000 1.211 51 H CA -1.109 54.645 56.048 -0.490 0.000 1.139 51 H CB 0.833 29.976 29.762 -1.030 0.000 1.838 51 H HN 0.441 nan 8.280 nan 0.000 0.550 52 S N 0.731 116.521 115.700 0.149 0.000 2.606 52 S HA 0.086 4.522 4.470 -0.057 0.000 0.257 52 S C -0.255 174.414 174.600 0.116 0.000 1.327 52 S CA -0.647 57.640 58.200 0.145 0.000 0.984 52 S CB 0.389 63.707 63.200 0.196 0.000 0.941 52 S HN 0.694 nan 8.310 nan 0.000 0.576 53 D N 0.794 121.239 120.400 0.075 0.000 2.256 53 D HA 0.212 4.818 4.640 -0.057 0.000 0.250 53 D C -0.008 176.320 176.300 0.047 0.000 1.093 53 D CA -0.429 53.607 54.000 0.060 0.000 0.882 53 D CB 0.898 41.713 40.800 0.025 0.000 1.185 53 D HN 0.440 nan 8.370 nan 0.000 0.437 54 L N 2.294 123.546 121.223 0.049 0.000 2.628 54 L HA -0.033 4.273 4.340 -0.057 0.000 0.274 54 L C 0.222 177.079 176.870 -0.022 0.000 1.209 54 L CA 1.044 55.894 54.840 0.016 0.000 0.930 54 L CB 0.009 42.064 42.059 -0.008 0.000 1.183 54 L HN 0.250 nan 8.230 nan 0.000 0.492 55 S N 3.848 119.427 115.700 -0.202 0.000 2.740 55 S HA 0.914 5.350 4.470 -0.057 0.000 0.300 55 S C -1.001 173.347 174.600 -0.421 0.000 1.147 55 S CA -0.469 57.468 58.200 -0.439 0.000 0.871 55 S CB 0.961 63.746 63.200 -0.691 0.000 1.173 55 S HN 0.509 nan 8.310 nan 0.000 0.510 56 F N -0.960 118.782 119.950 -0.346 0.000 2.685 56 F HA 0.824 5.319 4.527 -0.054 0.000 0.315 56 F C -0.260 175.556 175.800 0.027 0.000 1.126 56 F CA -0.945 56.928 58.000 -0.212 0.000 0.950 56 F CB 0.809 39.632 39.000 -0.296 0.000 1.360 56 F HN 0.397 nan 8.300 nan 0.000 0.469 57 S N 0.061 115.939 115.700 0.297 0.000 2.719 57 S HA 0.322 4.758 4.470 -0.057 0.000 0.285 57 S C 0.883 175.474 174.600 -0.016 0.000 1.137 57 S CA -0.795 57.500 58.200 0.159 0.000 1.012 57 S CB 1.382 64.662 63.200 0.132 0.000 1.134 57 S HN 0.783 nan 8.310 nan 0.000 0.544 58 K N 0.754 121.090 120.400 -0.106 0.000 2.280 58 K HA -0.135 4.151 4.320 -0.057 0.000 0.202 58 K C 0.475 176.847 176.600 -0.379 0.000 1.047 58 K CA 1.554 57.692 56.287 -0.249 0.000 0.942 58 K CB -0.193 32.211 32.500 -0.160 0.000 0.739 58 K HN 0.619 nan 8.250 nan 0.000 0.457 59 D N -2.069 118.198 120.400 -0.221 0.000 2.342 59 D HA -0.076 4.530 4.640 -0.057 0.000 0.221 59 D C -0.194 176.075 176.300 -0.052 0.000 1.101 59 D CA -0.181 53.727 54.000 -0.153 0.000 0.837 59 D CB -0.518 40.260 40.800 -0.037 0.000 0.938 59 D HN 0.395 nan 8.370 nan 0.000 0.508 60 W N 0.203 121.459 121.300 -0.073 0.000 1.628 60 W HA -0.297 4.329 4.660 -0.056 0.000 0.245 60 W C 0.449 176.744 176.519 -0.373 0.000 0.995 60 W CA 0.537 57.720 57.345 -0.270 0.000 0.424 60 W CB -2.289 26.959 29.460 -0.352 0.000 2.004 60 W HN 0.198 nan 8.180 nan 0.000 1.271 61 S N 0.915 116.598 115.700 -0.029 0.000 2.564 61 S HA 0.526 4.962 4.470 -0.057 0.000 0.278 61 S C -0.154 174.298 174.600 -0.246 0.000 1.333 61 S CA -0.549 57.586 58.200 -0.107 0.000 1.048 61 S CB 0.693 63.893 63.200 0.001 0.000 0.900 61 S HN 0.067 nan 8.310 nan 0.000 0.505 62 F N 1.808 121.554 119.950 -0.339 0.000 2.370 62 F HA 0.551 5.043 4.527 -0.059 0.000 0.324 62 F C 0.281 175.749 175.800 -0.554 0.000 1.116 62 F CA -0.608 57.050 58.000 -0.571 0.000 1.123 62 F CB 0.690 39.106 39.000 -0.973 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.463 119.836 120.300 -0.002 0.000 2.534 63 Y HA 0.843 5.358 4.550 -0.059 0.000 0.345 63 Y C -2.002 174.058 175.900 0.268 0.000 1.031 63 Y CA -1.912 56.256 58.100 0.113 0.000 1.022 63 Y CB 1.157 39.672 38.460 0.092 0.000 1.292 63 Y HN 0.474 nan 8.280 nan 0.000 0.459 64 L N 3.486 125.008 121.223 0.499 0.000 2.466 64 L HA 0.517 4.823 4.340 -0.057 0.000 0.258 64 L C -1.702 175.464 176.870 0.493 0.000 0.973 64 L CA -1.058 54.035 54.840 0.421 0.000 0.826 64 L CB 2.629 44.900 42.059 0.352 0.000 1.372 64 L HN 0.739 nan 8.230 nan 0.000 0.409 65 L N 2.180 123.666 121.223 0.440 0.000 2.305 65 L HA 0.512 4.818 4.340 -0.057 0.000 0.284 65 L C -1.344 175.721 176.870 0.325 0.000 1.013 65 L CA 0.091 55.216 54.840 0.475 0.000 0.819 65 L CB 0.879 43.174 42.059 0.393 0.000 1.227 65 L HN 0.284 nan 8.230 nan 0.000 0.417 66 Y N 5.570 126.039 120.300 0.282 0.000 2.342 66 Y HA 0.580 5.096 4.550 -0.056 0.000 0.334 66 Y C -0.616 175.385 175.900 0.168 0.000 1.067 66 Y CA -0.104 58.092 58.100 0.159 0.000 1.128 66 Y CB 1.319 39.809 38.460 0.051 0.000 1.200 66 Y HN 0.612 nan 8.280 nan 0.000 0.464 67 Y N -0.503 119.878 120.300 0.134 0.000 2.581 67 Y HA 0.778 5.318 4.550 -0.017 0.000 0.337 67 Y C -0.987 174.975 175.900 0.103 0.000 1.108 67 Y CA -1.177 56.965 58.100 0.070 0.000 1.033 67 Y CB 1.937 40.434 38.460 0.061 0.000 1.318 67 Y HN 0.492 nan 8.280 nan 0.000 0.459 68 T N 1.010 115.685 114.554 0.202 0.000 2.932 68 T HA 0.311 4.627 4.350 -0.057 0.000 0.318 68 T C -1.552 173.144 174.700 -0.008 0.000 1.265 68 T CA -0.743 61.406 62.100 0.082 0.000 1.036 68 T CB 1.453 70.296 68.868 -0.042 0.000 1.209 68 T HN 0.806 nan 8.240 nan 0.000 0.484 69 E N 2.653 122.746 120.200 -0.178 0.000 2.373 69 E HA 0.547 4.863 4.350 -0.057 0.000 0.267 69 E C -0.473 176.069 176.600 -0.097 0.000 1.032 69 E CA -0.193 55.913 56.400 -0.490 0.000 0.889 69 E CB 0.677 30.089 29.700 -0.479 0.000 0.984 69 E HN 0.527 nan 8.360 nan 0.000 0.425 70 F N -1.652 118.059 119.950 -0.398 0.000 2.741 70 F HA 0.475 4.960 4.527 -0.070 0.000 0.311 70 F C -1.348 174.315 175.800 -0.228 0.000 1.149 70 F CA -1.012 56.820 58.000 -0.280 0.000 0.930 70 F CB 1.678 40.447 39.000 -0.385 0.000 1.312 70 F HN 0.085 nan 8.300 nan 0.000 0.450 71 T N 2.963 117.228 114.554 -0.481 0.000 2.864 71 T HA 0.414 4.730 4.350 -0.057 0.000 0.310 71 T C -2.854 171.572 174.700 -0.456 0.000 1.040 71 T CA -1.284 60.512 62.100 -0.507 0.000 0.977 71 T CB 1.256 70.001 68.868 -0.205 0.000 0.976 71 T HN 0.316 nan 8.240 nan 0.000 0.459 72 P HA 0.244 nan 4.420 nan 0.000 0.268 72 P C -0.046 177.285 177.300 0.053 0.000 1.204 72 P CA -0.179 62.836 63.100 -0.142 0.000 0.768 72 P CB 0.409 32.113 31.700 0.006 0.000 0.842 73 T N -1.901 112.768 114.554 0.192 0.000 2.930 73 T HA 0.282 4.598 4.350 -0.057 0.000 0.290 73 T C 0.944 175.734 174.700 0.149 0.000 1.052 73 T CA -0.787 61.393 62.100 0.134 0.000 1.017 73 T CB 1.595 70.533 68.868 0.118 0.000 1.137 73 T HN 0.391 nan 8.240 nan 0.000 0.511 74 E N 0.061 120.316 120.200 0.092 0.000 2.267 74 E HA -0.132 4.184 4.350 -0.057 0.000 0.197 74 E C 1.146 177.792 176.600 0.077 0.000 0.998 74 E CA 0.997 57.441 56.400 0.073 0.000 0.830 74 E CB 0.093 29.819 29.700 0.044 0.000 0.751 74 E HN 0.565 nan 8.360 nan 0.000 0.491 75 K N -0.212 120.241 120.400 0.088 0.000 2.464 75 K HA 0.094 4.380 4.320 -0.057 0.000 0.206 75 K C -0.281 176.366 176.600 0.079 0.000 1.186 75 K CA -0.283 56.045 56.287 0.069 0.000 0.990 75 K CB 0.810 33.336 32.500 0.042 0.000 1.003 75 K HN -0.027 nan 8.250 nan 0.000 0.562 76 D N 2.955 123.429 120.400 0.122 0.000 2.425 76 D HA 0.048 4.654 4.640 -0.057 0.000 0.247 76 D C -0.316 176.048 176.300 0.106 0.000 1.147 76 D CA 0.727 54.773 54.000 0.077 0.000 0.879 76 D CB 0.904 41.787 40.800 0.139 0.000 1.179 76 D HN 0.060 nan 8.370 nan 0.000 0.456 77 E N 1.524 121.683 120.200 -0.069 0.000 2.166 77 E HA 0.345 4.661 4.350 -0.057 0.000 0.275 77 E C -0.831 175.677 176.600 -0.152 0.000 0.941 77 E CA -0.632 55.782 56.400 0.024 0.000 0.784 77 E CB 1.347 31.058 29.700 0.018 0.000 1.115 77 E HN 0.341 nan 8.360 nan 0.000 0.399 78 Y N 0.620 121.087 120.300 0.277 0.000 2.485 78 Y HA 0.698 5.220 4.550 -0.047 0.000 0.345 78 Y C 0.070 176.075 175.900 0.174 0.000 0.998 78 Y CA -0.731 57.481 58.100 0.187 0.000 1.059 78 Y CB 2.240 40.771 38.460 0.119 0.000 1.234 78 Y HN 0.596 nan 8.280 nan 0.000 0.461 79 A N 0.628 123.581 122.820 0.221 0.000 2.593 79 A HA 0.720 5.006 4.320 -0.057 0.000 0.290 79 A C -1.865 175.762 177.584 0.072 0.000 1.126 79 A CA -0.739 51.385 52.037 0.144 0.000 0.695 79 A CB 1.252 20.304 19.000 0.088 0.000 1.290 79 A HN 0.826 nan 8.150 nan 0.000 0.414 80 c N 0.620 119.249 118.600 0.048 0.000 2.369 80 c HA 0.820 5.356 4.570 -0.057 0.000 0.322 80 c C -0.101 173.972 174.090 -0.028 0.000 1.258 80 c CA -0.488 55.836 56.329 -0.009 0.000 1.487 80 c CB 0.449 42.956 42.510 -0.004 0.000 2.165 80 c HN 0.893 nan 8.230 nan 0.000 0.483 81 R N 4.833 125.293 120.500 -0.067 0.000 2.310 81 R HA 0.748 5.054 4.340 -0.057 0.000 0.324 81 R C -1.620 174.609 176.300 -0.117 0.000 0.955 81 R CA -0.287 55.771 56.100 -0.070 0.000 0.830 81 R CB 1.173 31.437 30.300 -0.060 0.000 1.154 81 R HN 0.660 nan 8.270 nan 0.000 0.458 82 V N 4.339 124.193 119.914 -0.101 0.000 2.540 82 V HA 0.379 4.465 4.120 -0.057 0.000 0.302 82 V C -0.672 175.366 176.094 -0.093 0.000 1.035 82 V CA -0.940 61.278 62.300 -0.136 0.000 0.873 82 V CB 1.806 33.544 31.823 -0.140 0.000 0.992 82 V HN 0.750 nan 8.190 nan 0.000 0.428 83 N N 2.492 121.133 118.700 -0.098 0.000 2.258 83 N HA 0.537 5.243 4.740 -0.057 0.000 0.299 83 N C -1.223 174.288 175.510 0.002 0.000 1.047 83 N CA -0.436 52.586 53.050 -0.047 0.000 0.814 83 N CB 1.472 39.925 38.487 -0.056 0.000 1.413 83 N HN 0.894 nan 8.380 nan 0.000 0.478 84 H N 2.068 121.085 119.070 -0.089 0.000 3.042 84 H HA 0.180 4.703 4.556 -0.056 0.000 0.346 84 H C -0.019 175.295 175.328 -0.023 0.000 1.294 84 H CA -0.543 55.462 56.048 -0.072 0.000 1.141 84 H CB 1.727 31.436 29.762 -0.088 0.000 1.872 84 H HN 0.298 nan 8.280 nan 0.000 0.541 85 V N 2.855 122.451 119.914 -0.531 0.000 2.469 85 V HA -0.225 3.861 4.120 -0.057 0.000 0.251 85 V C 2.107 178.167 176.094 -0.056 0.000 1.064 85 V CA 3.142 65.285 62.300 -0.262 0.000 1.066 85 V CB -0.637 31.010 31.823 -0.292 0.000 0.667 85 V HN 0.909 nan 8.190 nan 0.000 0.461 86 T N -2.005 112.618 114.554 0.115 0.000 3.085 86 T HA 0.136 4.452 4.350 -0.057 0.000 0.263 86 T C 0.638 175.410 174.700 0.121 0.000 1.127 86 T CA 0.265 62.473 62.100 0.179 0.000 1.103 86 T CB -0.422 68.625 68.868 0.299 0.000 0.921 86 T HN 0.384 nan 8.240 nan 0.000 0.510 87 L N 2.563 123.850 121.223 0.106 0.000 2.289 87 L HA 0.384 4.690 4.340 -0.057 0.000 0.285 87 L C 1.718 178.606 176.870 0.030 0.000 1.049 87 L CA -0.629 54.248 54.840 0.062 0.000 0.804 87 L CB 1.554 43.646 42.059 0.055 0.000 1.195 87 L HN 0.203 nan 8.230 nan 0.000 0.428 88 S N 1.776 117.489 115.700 0.023 0.000 2.428 88 S HA -0.090 4.346 4.470 -0.057 0.000 0.230 88 S C 0.465 175.068 174.600 0.005 0.000 1.014 88 S CA 0.315 58.522 58.200 0.012 0.000 0.957 88 S CB -0.099 63.109 63.200 0.012 0.000 0.784 88 S HN 0.759 nan 8.310 nan 0.000 0.499 89 Q N -0.130 119.674 119.800 0.006 0.000 2.456 89 Q HA 0.632 4.938 4.340 -0.057 0.000 0.284 89 Q C -3.482 172.517 176.000 -0.003 0.000 1.061 89 Q CA -2.592 53.210 55.803 -0.001 0.000 0.799 89 Q CB 0.889 29.627 28.738 -0.001 0.000 1.445 89 Q HN -0.055 nan 8.270 nan 0.000 0.411 90 P HA 0.005 nan 4.420 nan 0.000 0.265 90 P C -1.041 176.251 177.300 -0.014 0.000 1.193 90 P CA -0.005 63.083 63.100 -0.019 0.000 0.765 90 P CB 0.471 32.154 31.700 -0.028 0.000 0.823 91 K N 4.363 124.753 120.400 -0.017 0.000 2.248 91 K HA 0.311 4.597 4.320 -0.057 0.000 0.281 91 K C -0.417 176.176 176.600 -0.011 0.000 1.054 91 K CA -0.458 55.824 56.287 -0.008 0.000 0.903 91 K CB 0.511 33.008 32.500 -0.005 0.000 1.077 91 K HN 0.399 nan 8.250 nan 0.000 0.474 92 I N 5.009 125.579 120.570 0.001 0.000 2.321 92 I HA 0.218 4.354 4.170 -0.057 0.000 0.291 92 I C -0.097 176.037 176.117 0.028 0.000 0.998 92 I CA -0.887 60.418 61.300 0.009 0.000 1.227 92 I CB 1.452 39.458 38.000 0.011 0.000 1.368 92 I HN 0.109 nan 8.210 nan 0.000 0.466 93 V N 7.045 126.984 119.914 0.042 0.000 2.376 93 V HA 0.288 4.374 4.120 -0.057 0.000 0.287 93 V C 0.337 176.495 176.094 0.107 0.000 1.015 93 V CA -1.069 61.273 62.300 0.071 0.000 0.834 93 V CB 1.456 33.328 31.823 0.081 0.000 1.001 93 V HN 0.640 nan 8.190 nan 0.000 0.428 94 K N 3.050 123.516 120.400 0.111 0.000 2.355 94 K HA 0.110 4.396 4.320 -0.057 0.000 0.270 94 K C -0.387 176.354 176.600 0.236 0.000 1.003 94 K CA -0.347 56.033 56.287 0.154 0.000 0.957 94 K CB 0.994 33.557 32.500 0.106 0.000 0.939 94 K HN 0.682 nan 8.250 nan 0.000 0.482 95 W N 4.361 125.722 121.300 0.102 0.000 2.419 95 W HA 0.023 4.651 4.660 -0.052 0.000 0.312 95 W C -0.505 176.088 176.519 0.123 0.000 1.323 95 W CA -0.268 57.148 57.345 0.118 0.000 1.293 95 W CB 0.252 29.793 29.460 0.135 0.000 1.324 95 W HN 0.423 nan 8.180 nan 0.000 0.512 96 D N 6.284 126.552 120.400 -0.220 0.000 2.427 96 D HA 0.108 4.714 4.640 -0.057 0.000 0.226 96 D C 1.482 177.416 176.300 -0.610 0.000 1.076 96 D CA -0.393 53.380 54.000 -0.377 0.000 0.849 96 D CB 0.881 41.607 40.800 -0.123 0.000 1.052 96 D HN 0.678 nan 8.370 nan 0.000 0.515 97 R N 2.919 122.825 120.500 -0.991 0.000 2.081 97 R HA -0.100 4.206 4.340 -0.057 0.000 0.235 97 R C -0.391 175.790 176.300 -0.198 0.000 1.131 97 R CA 1.090 56.760 56.100 -0.717 0.000 0.960 97 R CB -0.265 29.578 30.300 -0.762 0.000 0.856 97 R HN 0.380 nan 8.270 nan 0.000 0.436 98 D N -0.512 119.779 120.400 -0.182 0.000 2.855 98 D HA 0.336 4.942 4.640 -0.057 0.000 0.241 98 D C -0.457 175.803 176.300 -0.067 0.000 1.277 98 D CA -0.752 53.204 54.000 -0.073 0.000 0.918 98 D CB 1.108 41.881 40.800 -0.046 0.000 1.462 98 D HN 0.148 nan 8.370 nan 0.000 0.559 99 M N 0.000 119.579 119.600 -0.036 0.000 2.572 99 M HA 0.000 4.446 4.480 -0.057 0.000 0.227 99 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 99 M CB 0.000 32.600 32.600 0.001 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411