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 1of2_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 0.000 176.317 176.300 0.028 0.000 1.140 0 M CA 0.000 55.308 55.300 0.014 0.000 0.988 0 M CB 0.000 32.614 32.600 0.023 0.000 1.302 1 I N 4.844 125.425 120.570 0.019 0.000 2.436 1 I HA 0.139 4.374 4.170 0.108 0.000 0.289 1 I C 0.089 176.251 176.117 0.075 0.000 1.083 1 I CA -0.053 61.266 61.300 0.032 0.000 1.372 1 I CB 0.773 38.776 38.000 0.005 0.000 1.408 1 I HN 0.624 nan 8.210 nan 0.000 0.516 2 Q N 6.961 126.826 119.800 0.109 0.000 2.215 2 Q HA 0.646 5.050 4.340 0.108 0.000 0.256 2 Q C -0.674 175.444 176.000 0.197 0.000 0.972 2 Q CA -0.966 54.951 55.803 0.189 0.000 0.889 2 Q CB 2.358 31.200 28.738 0.172 0.000 1.281 2 Q HN 0.537 nan 8.270 nan 0.000 0.456 3 R N 0.545 121.215 120.500 0.283 0.000 2.514 3 R HA 0.314 4.719 4.340 0.108 0.000 0.296 3 R C -0.902 175.530 176.300 0.221 0.000 1.012 3 R CA -0.444 55.789 56.100 0.221 0.000 0.897 3 R CB 2.236 32.656 30.300 0.200 0.000 1.184 3 R HN 0.502 nan 8.270 nan 0.000 0.440 4 T N 4.031 118.671 114.554 0.143 0.000 2.907 4 T HA 0.269 4.684 4.350 0.108 0.000 0.298 4 T C -2.121 172.587 174.700 0.013 0.000 1.017 4 T CA -1.546 60.592 62.100 0.064 0.000 1.118 4 T CB 0.687 69.603 68.868 0.079 0.000 0.948 4 T HN 0.294 nan 8.240 nan 0.000 0.531 5 P HA 0.209 nan 4.420 nan 0.000 0.271 5 P C -0.622 176.681 177.300 0.005 0.000 1.216 5 P CA -0.300 62.780 63.100 -0.033 0.000 0.776 5 P CB 0.526 32.053 31.700 -0.288 0.000 0.881 6 K N 2.689 123.120 120.400 0.052 0.000 2.202 6 K HA 0.469 4.854 4.320 0.108 0.000 0.264 6 K C 0.091 176.707 176.600 0.028 0.000 1.010 6 K CA -0.314 55.998 56.287 0.042 0.000 0.940 6 K CB 0.436 32.969 32.500 0.056 0.000 0.983 6 K HN 0.452 nan 8.250 nan 0.000 0.475 7 I N 2.134 122.736 120.570 0.053 0.000 2.512 7 I HA 0.155 4.389 4.170 0.108 0.000 0.287 7 I C -0.813 175.392 176.117 0.147 0.000 1.069 7 I CA -0.614 60.733 61.300 0.079 0.000 1.056 7 I CB 2.019 40.045 38.000 0.044 0.000 1.229 7 I HN 0.436 nan 8.210 nan 0.000 0.429 8 Q N 4.793 124.743 119.800 0.250 0.000 2.365 8 Q HA 0.709 5.114 4.340 0.108 0.000 0.269 8 Q C -1.291 174.992 176.000 0.472 0.000 1.061 8 Q CA -0.865 55.136 55.803 0.329 0.000 0.816 8 Q CB 3.786 32.698 28.738 0.290 0.000 1.325 8 Q HN 0.485 nan 8.270 nan 0.000 0.446 9 V N 3.840 124.021 119.914 0.445 0.000 2.588 9 V HA 0.795 4.980 4.120 0.108 0.000 0.304 9 V C -1.936 174.484 176.094 0.543 0.000 1.042 9 V CA -0.239 62.277 62.300 0.360 0.000 0.877 9 V CB 1.066 33.012 31.823 0.205 0.000 0.996 9 V HN 0.798 nan 8.190 nan 0.000 0.425 10 Y N 2.220 122.629 120.300 0.183 0.000 2.779 10 Y HA 0.800 5.414 4.550 0.106 0.000 0.340 10 Y C -0.581 175.346 175.900 0.045 0.000 1.252 10 Y CA -0.662 57.601 58.100 0.272 0.000 1.072 10 Y CB 0.732 39.314 38.460 0.204 0.000 1.343 10 Y HN 0.751 nan 8.280 nan 0.000 0.450 11 S N 0.691 116.567 115.700 0.293 0.000 2.565 11 S HA 0.445 4.980 4.470 0.108 0.000 0.290 11 S C 0.742 175.442 174.600 0.166 0.000 1.150 11 S CA -0.493 57.787 58.200 0.133 0.000 1.058 11 S CB 2.172 65.568 63.200 0.328 0.000 1.032 11 S HN 1.029 nan 8.310 nan 0.000 0.510 12 R N 0.917 121.437 120.500 0.033 0.000 2.083 12 R HA -0.084 4.321 4.340 0.108 0.000 0.237 12 R C 0.172 176.317 176.300 -0.257 0.000 1.137 12 R CA 1.406 57.414 56.100 -0.153 0.000 0.951 12 R CB -0.189 29.919 30.300 -0.321 0.000 0.851 12 R HN 0.789 nan 8.270 nan 0.000 0.434 13 H N -0.786 118.380 119.070 0.160 0.000 2.710 13 H HA 0.358 4.979 4.556 0.109 0.000 0.361 13 H C -2.302 173.120 175.328 0.157 0.000 1.175 13 H CA -2.860 53.266 56.048 0.129 0.000 1.206 13 H CB 1.086 30.908 29.762 0.100 0.000 1.750 13 H HN 0.037 nan 8.280 nan 0.000 0.553 14 P HA 0.027 nan 4.420 nan 0.000 0.264 14 P C -0.642 176.788 177.300 0.217 0.000 1.183 14 P CA 0.013 63.240 63.100 0.212 0.000 0.763 14 P CB 0.349 32.136 31.700 0.146 0.000 0.807 15 A N 2.895 125.870 122.820 0.258 0.000 2.454 15 A HA 0.223 4.608 4.320 0.108 0.000 0.260 15 A C 0.238 177.911 177.584 0.150 0.000 1.106 15 A CA 0.059 52.256 52.037 0.268 0.000 0.780 15 A CB -0.358 18.921 19.000 0.465 0.000 1.044 15 A HN 0.591 nan 8.150 nan 0.000 0.498 16 E N 3.427 123.681 120.200 0.090 0.000 2.244 16 E HA 0.189 4.604 4.350 0.108 0.000 0.260 16 E C -0.971 175.643 176.600 0.023 0.000 0.884 16 E CA -0.865 55.565 56.400 0.049 0.000 0.777 16 E CB 0.672 30.388 29.700 0.027 0.000 1.197 16 E HN 0.721 nan 8.360 nan 0.000 0.416 17 N N 2.407 121.129 118.700 0.038 0.000 2.357 17 N HA 0.069 4.874 4.740 0.108 0.000 0.257 17 N C 0.966 176.476 175.510 -0.000 0.000 1.250 17 N CA 1.641 54.709 53.050 0.029 0.000 0.862 17 N CB 0.987 39.500 38.487 0.044 0.000 1.066 17 N HN 0.913 nan 8.380 nan 0.000 0.468 18 G N 1.062 109.850 108.800 -0.020 0.000 2.225 18 G HA2 -0.303 3.722 3.960 0.108 0.000 0.254 18 G HA3 -0.303 3.722 3.960 0.108 0.000 0.254 18 G C 0.243 175.106 174.900 -0.061 0.000 0.988 18 G CA 0.281 45.361 45.100 -0.033 0.000 0.625 18 G HN 0.605 nan 8.290 nan 0.000 0.527 19 K N 1.279 121.630 120.400 -0.080 0.000 2.213 19 K HA 0.554 4.938 4.320 0.108 0.000 0.270 19 K C 0.435 176.938 176.600 -0.160 0.000 1.002 19 K CA -0.070 56.163 56.287 -0.090 0.000 0.868 19 K CB 1.064 33.530 32.500 -0.056 0.000 1.093 19 K HN 0.126 nan 8.250 nan 0.000 0.454 20 S N 3.155 118.769 115.700 -0.142 0.000 2.552 20 S HA 0.040 4.575 4.470 0.108 0.000 0.289 20 S C -0.235 174.279 174.600 -0.143 0.000 1.304 20 S CA 0.010 58.099 58.200 -0.185 0.000 1.063 20 S CB 0.165 63.290 63.200 -0.125 0.000 0.848 20 S HN 0.755 nan 8.310 nan 0.000 0.499 21 N N 1.683 120.248 118.700 -0.226 0.000 3.316 21 N HA 0.508 5.312 4.740 0.108 0.000 0.300 21 N C -2.046 173.493 175.510 0.049 0.000 1.567 21 N CA -0.564 52.485 53.050 -0.001 0.000 0.821 21 N CB 0.779 39.177 38.487 -0.149 0.000 1.748 21 N HN 0.492 nan 8.380 nan 0.000 0.603 22 F N 0.899 120.958 119.950 0.183 0.000 2.529 22 F HA 0.482 5.074 4.527 0.108 0.000 0.320 22 F C -0.035 175.744 175.800 -0.034 0.000 1.118 22 F CA -0.737 57.347 58.000 0.141 0.000 0.915 22 F CB 1.522 40.532 39.000 0.017 0.000 1.161 22 F HN 0.206 nan 8.300 nan 0.000 0.445 23 L N 5.106 126.163 121.223 -0.277 0.000 2.265 23 L HA 0.470 4.875 4.340 0.108 0.000 0.288 23 L C -0.784 175.857 176.870 -0.382 0.000 1.058 23 L CA -0.096 54.248 54.840 -0.827 0.000 0.809 23 L CB -0.004 41.178 42.059 -1.461 0.000 1.179 23 L HN 0.438 nan 8.230 nan 0.000 0.429 24 N N 3.806 122.210 118.700 -0.493 0.000 2.362 24 N HA 0.370 5.175 4.740 0.108 0.000 0.298 24 N C -1.338 173.947 175.510 -0.376 0.000 1.048 24 N CA -0.327 52.456 53.050 -0.444 0.000 0.858 24 N CB 1.815 39.744 38.487 -0.930 0.000 1.218 24 N HN 0.608 nan 8.380 nan 0.000 0.488 25 c N 3.825 122.402 118.600 -0.039 0.000 2.316 25 c HA 0.407 5.042 4.570 0.108 0.000 0.324 25 c C -0.927 173.361 174.090 0.331 0.000 1.226 25 c CA -0.767 55.634 56.329 0.119 0.000 1.450 25 c CB -1.362 41.195 42.510 0.078 0.000 2.123 25 c HN 0.662 nan 8.230 nan 0.000 0.454 26 Y N 6.841 127.315 120.300 0.289 0.000 2.385 26 Y HA 0.552 5.166 4.550 0.106 0.000 0.341 26 Y C -0.029 176.041 175.900 0.283 0.000 0.965 26 Y CA -0.600 57.702 58.100 0.336 0.000 1.180 26 Y CB 1.100 39.806 38.460 0.411 0.000 1.139 26 Y HN 0.658 nan 8.280 nan 0.000 0.502 27 V N 3.792 123.698 119.914 -0.013 0.000 2.398 27 V HA 0.918 5.102 4.120 0.108 0.000 0.286 27 V C -0.468 175.623 176.094 -0.005 0.000 1.026 27 V CA -0.252 62.027 62.300 -0.035 0.000 0.868 27 V CB 0.765 32.568 31.823 -0.033 0.000 0.982 27 V HN 0.817 nan 8.190 nan 0.000 0.443 28 S N 1.967 117.695 115.700 0.046 0.000 2.607 28 S HA 0.848 5.383 4.470 0.108 0.000 0.273 28 S C 0.530 175.265 174.600 0.226 0.000 1.148 28 S CA -0.050 58.205 58.200 0.092 0.000 0.833 28 S CB 1.305 64.361 63.200 -0.241 0.000 1.130 28 S HN 2.639 nan 8.310 nan 0.000 0.470 29 G N 0.467 109.344 108.800 0.128 0.000 2.176 29 G HA2 -0.158 3.867 3.960 0.108 0.000 0.252 29 G HA3 -0.158 3.867 3.960 0.108 0.000 0.252 29 G C -0.305 174.692 174.900 0.161 0.000 1.024 29 G CA 0.518 45.683 45.100 0.109 0.000 0.755 29 G HN 1.712 nan 8.290 nan 0.000 0.507 30 F N -1.381 118.638 119.950 0.115 0.000 2.507 30 F HA 0.923 5.521 4.527 0.117 0.000 0.327 30 F C -0.139 175.852 175.800 0.318 0.000 1.068 30 F CA -2.062 55.986 58.000 0.080 0.000 0.965 30 F CB 1.450 40.321 39.000 -0.215 0.000 1.192 30 F HN 0.135 nan 8.300 nan 0.000 0.476 31 H N 1.223 120.548 119.070 0.426 0.000 3.086 31 H HA 0.412 5.024 4.556 0.094 0.000 0.353 31 H C -2.777 172.833 175.328 0.469 0.000 1.134 31 H CA -1.364 54.953 56.048 0.448 0.000 1.248 31 H CB 2.898 32.802 29.762 0.235 0.000 1.878 31 H HN 0.481 nan 8.280 nan 0.000 0.527 32 P HA 0.041 nan 4.420 nan 0.000 0.293 32 P C 0.458 177.877 177.300 0.198 0.000 1.298 32 P CA -0.175 63.033 63.100 0.180 0.000 0.757 32 P CB 0.765 32.526 31.700 0.102 0.000 1.262 33 S N -2.703 112.858 115.700 -0.231 0.000 2.461 33 S HA -0.007 4.528 4.470 0.108 0.000 0.228 33 S C 0.520 175.116 174.600 -0.008 0.000 1.005 33 S CA 0.246 58.171 58.200 -0.458 0.000 0.942 33 S CB -0.793 61.675 63.200 -1.219 0.000 0.776 33 S HN 0.309 nan 8.310 nan 0.000 0.514 34 D N 1.597 121.990 120.400 -0.011 0.000 2.390 34 D HA 0.509 5.214 4.640 0.108 0.000 0.249 34 D C -0.425 175.905 176.300 0.050 0.000 1.144 34 D CA 0.349 54.343 54.000 -0.011 0.000 0.880 34 D CB 1.144 41.909 40.800 -0.057 0.000 1.182 34 D HN 0.389 nan 8.370 nan 0.000 0.451 35 I N 0.709 121.280 120.570 0.002 0.000 2.882 35 I HA 0.170 4.405 4.170 0.108 0.000 0.298 35 I C -1.618 174.440 176.117 -0.100 0.000 1.462 35 I CA -0.605 60.660 61.300 -0.058 0.000 1.000 35 I CB 2.418 40.267 38.000 -0.251 0.000 1.340 35 I HN 0.165 nan 8.210 nan 0.000 0.462 36 E N 5.449 125.562 120.200 -0.146 0.000 2.224 36 E HA 0.687 5.101 4.350 0.108 0.000 0.265 36 E C -2.030 174.400 176.600 -0.283 0.000 0.878 36 E CA -0.608 55.688 56.400 -0.173 0.000 0.759 36 E CB 2.196 31.826 29.700 -0.117 0.000 1.164 36 E HN 0.384 nan 8.360 nan 0.000 0.414 37 V N 4.139 123.782 119.914 -0.452 0.000 2.686 37 V HA 0.418 4.603 4.120 0.108 0.000 0.306 37 V C -0.905 174.895 176.094 -0.491 0.000 1.065 37 V CA -0.941 60.980 62.300 -0.633 0.000 0.894 37 V CB 2.063 33.098 31.823 -1.313 0.000 1.004 37 V HN 0.706 nan 8.190 nan 0.000 0.424 38 D N 3.654 123.876 120.400 -0.296 0.000 2.619 38 D HA 0.622 5.327 4.640 0.108 0.000 0.241 38 D C -0.741 175.483 176.300 -0.126 0.000 1.087 38 D CA -0.327 53.572 54.000 -0.168 0.000 0.851 38 D CB 2.925 43.661 40.800 -0.107 0.000 1.474 38 D HN 0.299 nan 8.370 nan 0.000 0.478 39 L N 1.353 122.533 121.223 -0.073 0.000 2.325 39 L HA 0.501 4.906 4.340 0.108 0.000 0.279 39 L C -0.253 176.611 176.870 -0.011 0.000 1.054 39 L CA -0.729 54.088 54.840 -0.039 0.000 0.804 39 L CB 1.073 43.108 42.059 -0.039 0.000 1.200 39 L HN 0.109 nan 8.230 nan 0.000 0.436 40 L N 3.451 124.681 121.223 0.012 0.000 2.362 40 L HA 0.535 4.940 4.340 0.108 0.000 0.275 40 L C -0.369 176.503 176.870 0.002 0.000 0.998 40 L CA -0.629 54.213 54.840 0.003 0.000 0.820 40 L CB 2.000 44.053 42.059 -0.010 0.000 1.270 40 L HN 0.534 nan 8.230 nan 0.000 0.415 41 K N 3.745 124.107 120.400 -0.063 0.000 2.394 41 K HA 0.262 4.647 4.320 0.108 0.000 0.260 41 K C -0.284 176.193 176.600 -0.206 0.000 0.967 41 K CA -0.475 55.656 56.287 -0.259 0.000 0.855 41 K CB 0.702 33.123 32.500 -0.132 0.000 1.101 41 K HN 0.639 nan 8.250 nan 0.000 0.433 42 N N 3.184 121.736 118.700 -0.248 0.000 2.710 42 N HA -0.228 4.577 4.740 0.108 0.000 0.249 42 N C 0.527 175.991 175.510 -0.076 0.000 1.059 42 N CA 1.525 54.495 53.050 -0.133 0.000 0.720 42 N CB -1.161 37.259 38.487 -0.111 0.000 0.983 42 N HN 1.110 nan 8.380 nan 0.000 0.544 43 G N -1.595 107.166 108.800 -0.065 0.000 2.176 43 G HA2 -0.297 3.728 3.960 0.108 0.000 0.253 43 G HA3 -0.297 3.728 3.960 0.108 0.000 0.253 43 G C -0.309 174.571 174.900 -0.034 0.000 0.979 43 G CA 0.492 45.569 45.100 -0.038 0.000 0.641 43 G HN 0.409 nan 8.290 nan 0.000 0.530 44 E N 0.190 120.366 120.200 -0.039 0.000 2.171 44 E HA 0.403 4.818 4.350 0.108 0.000 0.271 44 E C 0.413 177.000 176.600 -0.022 0.000 0.916 44 E CA -0.970 55.413 56.400 -0.028 0.000 0.774 44 E CB 1.406 31.090 29.700 -0.026 0.000 1.128 44 E HN 0.431 nan 8.360 nan 0.000 0.403 45 R N 3.300 123.789 120.500 -0.019 0.000 2.502 45 R HA 0.070 4.475 4.340 0.108 0.000 0.292 45 R C -0.003 176.294 176.300 -0.005 0.000 0.998 45 R CA -0.037 56.054 56.100 -0.016 0.000 1.056 45 R CB 0.014 30.301 30.300 -0.020 0.000 0.939 45 R HN 0.469 nan 8.270 nan 0.000 0.411 46 I N 4.307 124.879 120.570 0.003 0.000 2.529 46 I HA 0.011 4.246 4.170 0.108 0.000 0.284 46 I C 0.616 176.737 176.117 0.007 0.000 1.082 46 I CA 0.301 61.610 61.300 0.014 0.000 1.406 46 I CB 0.990 39.007 38.000 0.029 0.000 1.405 46 I HN 0.552 nan 8.210 nan 0.000 0.548 47 E N 5.734 125.938 120.200 0.007 0.000 2.319 47 E HA 0.239 4.654 4.350 0.108 0.000 0.268 47 E C -0.272 176.330 176.600 0.004 0.000 1.050 47 E CA -0.713 55.690 56.400 0.006 0.000 0.878 47 E CB 0.681 30.384 29.700 0.005 0.000 1.066 47 E HN 0.387 nan 8.360 nan 0.000 0.406 48 K N -0.703 119.700 120.400 0.005 0.000 3.129 48 K HA -0.160 4.225 4.320 0.108 0.000 0.273 48 K C -0.549 176.039 176.600 -0.020 0.000 1.123 48 K CA -0.047 56.239 56.287 -0.003 0.000 0.800 48 K CB -1.855 30.641 32.500 -0.006 0.000 1.238 48 K HN 0.232 nan 8.250 nan 0.000 0.492 49 V N 1.718 121.628 119.914 -0.006 0.000 2.599 49 V HA -0.051 4.134 4.120 0.108 0.000 0.300 49 V C 1.104 177.161 176.094 -0.063 0.000 1.034 49 V CA 0.630 62.915 62.300 -0.025 0.000 1.115 49 V CB 0.834 32.687 31.823 0.050 0.000 0.934 49 V HN 0.174 nan 8.190 nan 0.000 0.485 50 E N 3.229 123.248 120.200 -0.303 0.000 2.250 50 E HA 0.630 5.045 4.350 0.108 0.000 0.265 50 E C -0.897 175.404 176.600 -0.498 0.000 1.033 50 E CA -0.600 55.513 56.400 -0.478 0.000 0.888 50 E CB 1.599 30.854 29.700 -0.742 0.000 1.151 50 E HN 0.973 nan 8.360 nan 0.000 0.412 51 H N -2.463 116.365 119.070 -0.404 0.000 3.008 51 H HA 0.432 5.051 4.556 0.105 0.000 0.354 51 H C -0.807 174.472 175.328 -0.083 0.000 1.252 51 H CA -1.082 54.743 56.048 -0.372 0.000 1.117 51 H CB 0.807 29.992 29.762 -0.961 0.000 1.857 51 H HN 0.424 nan 8.280 nan 0.000 0.547 52 S N 0.399 116.152 115.700 0.088 0.000 2.634 52 S HA 0.165 4.699 4.470 0.108 0.000 0.261 52 S C -0.323 174.320 174.600 0.071 0.000 1.271 52 S CA -0.801 57.451 58.200 0.086 0.000 0.985 52 S CB 0.541 63.834 63.200 0.155 0.000 0.968 52 S HN 0.672 nan 8.310 nan 0.000 0.568 53 D N 0.795 121.220 120.400 0.042 0.000 2.256 53 D HA 0.224 4.928 4.640 0.108 0.000 0.250 53 D C -0.001 176.320 176.300 0.035 0.000 1.093 53 D CA -0.423 53.602 54.000 0.042 0.000 0.882 53 D CB 0.928 41.737 40.800 0.014 0.000 1.185 53 D HN 0.470 nan 8.370 nan 0.000 0.437 54 L N 2.234 123.484 121.223 0.046 0.000 2.667 54 L HA -0.024 4.381 4.340 0.108 0.000 0.278 54 L C 0.159 177.028 176.870 -0.001 0.000 1.217 54 L CA 1.099 55.955 54.840 0.025 0.000 0.935 54 L CB -0.116 41.953 42.059 0.016 0.000 1.193 54 L HN 0.230 nan 8.230 nan 0.000 0.493 55 S N 3.748 119.345 115.700 -0.172 0.000 2.732 55 S HA 0.892 5.427 4.470 0.108 0.000 0.293 55 S C -1.084 173.323 174.600 -0.322 0.000 1.159 55 S CA -0.454 57.560 58.200 -0.309 0.000 0.847 55 S CB 0.951 63.861 63.200 -0.484 0.000 1.169 55 S HN 0.512 nan 8.310 nan 0.000 0.501 56 F N -0.684 119.106 119.950 -0.266 0.000 2.643 56 F HA 0.829 5.388 4.527 0.054 0.000 0.314 56 F C -0.205 175.641 175.800 0.076 0.000 1.096 56 F CA -0.934 56.967 58.000 -0.165 0.000 0.953 56 F CB 0.829 39.660 39.000 -0.282 0.000 1.345 56 F HN 0.376 nan 8.300 nan 0.000 0.468 57 S N 0.357 116.253 115.700 0.326 0.000 2.713 57 S HA 0.260 4.795 4.470 0.108 0.000 0.277 57 S C 1.054 175.666 174.600 0.019 0.000 1.168 57 S CA -0.588 57.715 58.200 0.173 0.000 0.994 57 S CB 1.418 64.699 63.200 0.134 0.000 1.054 57 S HN 0.852 nan 8.310 nan 0.000 0.555 58 K N 1.097 121.439 120.400 -0.097 0.000 2.103 58 K HA -0.196 4.188 4.320 0.108 0.000 0.207 58 K C 0.990 177.332 176.600 -0.430 0.000 1.048 58 K CA 2.020 58.153 56.287 -0.257 0.000 0.930 58 K CB -0.324 32.070 32.500 -0.177 0.000 0.716 58 K HN 0.683 nan 8.250 nan 0.000 0.444 59 D N -1.806 118.448 120.400 -0.243 0.000 2.352 59 D HA -0.141 4.563 4.640 0.108 0.000 0.232 59 D C -0.121 176.120 176.300 -0.100 0.000 1.055 59 D CA 0.350 54.235 54.000 -0.191 0.000 0.891 59 D CB -0.482 40.288 40.800 -0.051 0.000 0.897 59 D HN 0.584 nan 8.370 nan 0.000 0.529 60 W N -0.216 121.042 121.300 -0.070 0.000 1.440 60 W HA -0.288 4.425 4.660 0.089 0.000 0.242 60 W C 0.418 176.702 176.519 -0.391 0.000 0.991 60 W CA 0.428 57.605 57.345 -0.279 0.000 0.407 60 W CB -2.272 26.965 29.460 -0.370 0.000 1.999 60 W HN 0.192 nan 8.180 nan 0.000 1.219 61 S N 1.065 116.751 115.700 -0.024 0.000 2.576 61 S HA 0.523 5.058 4.470 0.108 0.000 0.276 61 S C -0.187 174.270 174.600 -0.239 0.000 1.339 61 S CA -0.469 57.687 58.200 -0.073 0.000 1.039 61 S CB 0.664 63.882 63.200 0.030 0.000 0.902 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.914 121.692 119.950 -0.286 0.000 2.371 62 F HA 0.551 5.124 4.527 0.077 0.000 0.329 62 F C 0.284 175.784 175.800 -0.501 0.000 1.107 62 F CA -0.624 57.070 58.000 -0.511 0.000 1.137 62 F CB 0.721 39.173 39.000 -0.914 0.000 1.214 62 F HN 0.753 nan 8.300 nan 0.000 0.536 63 Y N -0.380 119.933 120.300 0.021 0.000 2.562 63 Y HA 0.854 5.475 4.550 0.118 0.000 0.345 63 Y C -1.969 174.091 175.900 0.266 0.000 1.045 63 Y CA -1.847 56.326 58.100 0.121 0.000 1.028 63 Y CB 1.248 39.767 38.460 0.099 0.000 1.297 63 Y HN 0.465 nan 8.280 nan 0.000 0.463 64 L N 3.345 124.864 121.223 0.492 0.000 2.466 64 L HA 0.521 4.926 4.340 0.108 0.000 0.258 64 L C -1.728 175.431 176.870 0.482 0.000 0.973 64 L CA -1.047 54.040 54.840 0.412 0.000 0.826 64 L CB 2.642 44.914 42.059 0.354 0.000 1.372 64 L HN 0.741 nan 8.230 nan 0.000 0.409 65 L N 2.172 123.640 121.223 0.408 0.000 2.305 65 L HA 0.559 4.964 4.340 0.108 0.000 0.284 65 L C -1.370 175.682 176.870 0.304 0.000 1.013 65 L CA 0.044 55.150 54.840 0.443 0.000 0.819 65 L CB 0.988 43.264 42.059 0.362 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.417 66 Y N 5.327 125.812 120.300 0.310 0.000 2.361 66 Y HA 0.652 5.267 4.550 0.108 0.000 0.332 66 Y C -0.591 175.456 175.900 0.246 0.000 1.101 66 Y CA -0.157 58.078 58.100 0.226 0.000 1.137 66 Y CB 1.522 40.032 38.460 0.083 0.000 1.207 66 Y HN 0.594 nan 8.280 nan 0.000 0.463 67 Y N -1.120 119.275 120.300 0.160 0.000 2.641 67 Y HA 0.727 5.340 4.550 0.106 0.000 0.333 67 Y C -1.077 174.894 175.900 0.118 0.000 1.174 67 Y CA -1.282 56.869 58.100 0.085 0.000 1.057 67 Y CB 1.654 40.156 38.460 0.069 0.000 1.322 67 Y HN 0.575 nan 8.280 nan 0.000 0.457 68 T N 0.914 115.594 114.554 0.209 0.000 2.885 68 T HA 0.279 4.693 4.350 0.108 0.000 0.322 68 T C -1.665 173.029 174.700 -0.011 0.000 1.387 68 T CA -0.738 61.418 62.100 0.093 0.000 1.041 68 T CB 1.591 70.444 68.868 -0.024 0.000 1.287 68 T HN 0.785 nan 8.240 nan 0.000 0.491 69 E N 2.009 122.053 120.200 -0.261 0.000 2.392 69 E HA 0.450 4.864 4.350 0.108 0.000 0.264 69 E C -0.633 175.888 176.600 -0.132 0.000 1.024 69 E CA 0.228 56.284 56.400 -0.572 0.000 0.903 69 E CB 0.577 29.923 29.700 -0.589 0.000 0.963 69 E HN 0.470 nan 8.360 nan 0.000 0.432 70 F N -1.417 118.286 119.950 -0.411 0.000 2.711 70 F HA 0.446 5.038 4.527 0.109 0.000 0.313 70 F C -1.134 174.505 175.800 -0.268 0.000 1.141 70 F CA -1.226 56.584 58.000 -0.316 0.000 0.941 70 F CB 1.238 39.945 39.000 -0.488 0.000 1.349 70 F HN 0.021 nan 8.300 nan 0.000 0.464 71 T N 3.950 118.215 114.554 -0.483 0.000 2.912 71 T HA 0.448 4.863 4.350 0.108 0.000 0.326 71 T C -2.857 171.574 174.700 -0.449 0.000 1.080 71 T CA -1.136 60.657 62.100 -0.512 0.000 1.000 71 T CB 1.145 69.896 68.868 -0.196 0.000 1.008 71 T HN 0.445 nan 8.240 nan 0.000 0.473 72 P HA 0.250 nan 4.420 nan 0.000 0.268 72 P C -0.196 177.152 177.300 0.080 0.000 1.205 72 P CA -0.110 62.930 63.100 -0.100 0.000 0.771 72 P CB 0.636 32.367 31.700 0.051 0.000 0.858 73 T N -2.019 112.673 114.554 0.230 0.000 2.864 73 T HA 0.305 4.720 4.350 0.108 0.000 0.289 73 T C 0.918 175.726 174.700 0.180 0.000 1.082 73 T CA -0.536 61.659 62.100 0.157 0.000 1.009 73 T CB 1.660 70.602 68.868 0.123 0.000 1.234 73 T HN 0.182 nan 8.240 nan 0.000 0.526 74 E N 0.406 120.674 120.200 0.113 0.000 2.204 74 E HA -0.060 4.354 4.350 0.108 0.000 0.194 74 E C 1.883 178.537 176.600 0.090 0.000 0.989 74 E CA 1.569 58.024 56.400 0.091 0.000 0.824 74 E CB -0.103 29.630 29.700 0.055 0.000 0.756 74 E HN 0.757 nan 8.360 nan 0.000 0.477 75 K N -0.589 119.864 120.400 0.088 0.000 2.128 75 K HA 0.074 4.459 4.320 0.108 0.000 0.202 75 K C 0.176 176.822 176.600 0.075 0.000 1.050 75 K CA 0.408 56.735 56.287 0.066 0.000 0.966 75 K CB 0.014 32.540 32.500 0.043 0.000 0.759 75 K HN -0.123 nan 8.250 nan 0.000 0.454 76 D N 2.839 123.304 120.400 0.109 0.000 2.458 76 D HA 0.034 4.739 4.640 0.108 0.000 0.243 76 D C -0.622 175.714 176.300 0.061 0.000 1.146 76 D CA 0.582 54.611 54.000 0.048 0.000 0.877 76 D CB 0.871 41.736 40.800 0.107 0.000 1.176 76 D HN 0.243 nan 8.370 nan 0.000 0.461 77 E N 1.587 121.719 120.200 -0.113 0.000 2.191 77 E HA 0.338 4.753 4.350 0.108 0.000 0.278 77 E C -0.793 175.667 176.600 -0.232 0.000 0.972 77 E CA -0.586 55.801 56.400 -0.021 0.000 0.804 77 E CB 1.251 30.948 29.700 -0.004 0.000 1.110 77 E HN 0.342 nan 8.360 nan 0.000 0.394 78 Y N 0.561 121.005 120.300 0.241 0.000 2.524 78 Y HA 0.721 5.336 4.550 0.108 0.000 0.344 78 Y C 0.090 176.079 175.900 0.148 0.000 1.012 78 Y CA -0.716 57.476 58.100 0.154 0.000 1.068 78 Y CB 2.278 40.788 38.460 0.083 0.000 1.249 78 Y HN 0.609 nan 8.280 nan 0.000 0.468 79 A N 0.338 123.281 122.820 0.205 0.000 2.586 79 A HA 0.671 5.056 4.320 0.108 0.000 0.290 79 A C -1.988 175.630 177.584 0.058 0.000 1.086 79 A CA -0.739 51.377 52.037 0.132 0.000 0.665 79 A CB 1.112 20.163 19.000 0.085 0.000 1.279 79 A HN 0.819 nan 8.150 nan 0.000 0.423 80 c N 0.573 119.197 118.600 0.039 0.000 2.396 80 c HA 0.821 5.456 4.570 0.108 0.000 0.321 80 c C -0.050 174.021 174.090 -0.032 0.000 1.233 80 c CA -0.439 55.883 56.329 -0.012 0.000 1.440 80 c CB 0.382 42.891 42.510 -0.002 0.000 2.110 80 c HN 0.893 nan 8.230 nan 0.000 0.473 81 R N 4.537 124.995 120.500 -0.070 0.000 2.338 81 R HA 0.768 5.173 4.340 0.108 0.000 0.317 81 R C -1.466 174.759 176.300 -0.124 0.000 0.968 81 R CA -0.286 55.769 56.100 -0.076 0.000 0.849 81 R CB 1.182 31.442 30.300 -0.067 0.000 1.128 81 R HN 0.657 nan 8.270 nan 0.000 0.448 82 V N 4.364 124.212 119.914 -0.109 0.000 2.540 82 V HA 0.417 4.602 4.120 0.108 0.000 0.302 82 V C -0.629 175.405 176.094 -0.100 0.000 1.035 82 V CA -0.962 61.253 62.300 -0.143 0.000 0.873 82 V CB 1.804 33.537 31.823 -0.149 0.000 0.992 82 V HN 0.741 nan 8.190 nan 0.000 0.428 83 N N 2.231 120.869 118.700 -0.103 0.000 2.238 83 N HA 0.548 5.352 4.740 0.108 0.000 0.302 83 N C -1.359 174.146 175.510 -0.008 0.000 1.072 83 N CA -0.435 52.584 53.050 -0.052 0.000 0.792 83 N CB 1.792 40.244 38.487 -0.058 0.000 1.425 83 N HN 0.924 nan 8.380 nan 0.000 0.478 84 H N 1.723 120.730 119.070 -0.104 0.000 3.064 84 H HA 0.150 4.769 4.556 0.105 0.000 0.352 84 H C 0.008 175.312 175.328 -0.041 0.000 1.260 84 H CA -0.467 55.525 56.048 -0.094 0.000 1.160 84 H CB 1.690 31.376 29.762 -0.127 0.000 1.879 84 H HN 0.274 nan 8.280 nan 0.000 0.544 85 V N 3.218 122.833 119.914 -0.498 0.000 2.546 85 V HA -0.237 3.947 4.120 0.108 0.000 0.254 85 V C 2.095 178.142 176.094 -0.079 0.000 1.076 85 V CA 3.133 65.278 62.300 -0.257 0.000 1.087 85 V CB -0.620 31.037 31.823 -0.277 0.000 0.674 85 V HN 0.902 nan 8.190 nan 0.000 0.470 86 T N -2.201 112.387 114.554 0.056 0.000 3.085 86 T HA 0.137 4.552 4.350 0.108 0.000 0.263 86 T C 0.586 175.345 174.700 0.099 0.000 1.127 86 T CA 0.270 62.455 62.100 0.141 0.000 1.103 86 T CB -0.373 68.653 68.868 0.264 0.000 0.921 86 T HN 0.377 nan 8.240 nan 0.000 0.510 87 L N 2.243 123.516 121.223 0.083 0.000 2.309 87 L HA 0.418 4.823 4.340 0.108 0.000 0.282 87 L C 1.560 178.440 176.870 0.018 0.000 1.036 87 L CA -0.653 54.215 54.840 0.046 0.000 0.806 87 L CB 1.753 43.836 42.059 0.040 0.000 1.220 87 L HN 0.167 nan 8.230 nan 0.000 0.429 88 S N 1.296 117.004 115.700 0.013 0.000 2.470 88 S HA 0.002 4.536 4.470 0.108 0.000 0.225 88 S C 0.369 174.967 174.600 -0.002 0.000 1.006 88 S CA -0.045 58.157 58.200 0.004 0.000 0.934 88 S CB -0.019 63.184 63.200 0.006 0.000 0.778 88 S HN 0.736 nan 8.310 nan 0.000 0.517 89 Q N -0.220 119.579 119.800 -0.002 0.000 2.462 89 Q HA 0.632 5.037 4.340 0.108 0.000 0.285 89 Q C -3.456 172.538 176.000 -0.010 0.000 1.035 89 Q CA -2.591 53.207 55.803 -0.008 0.000 0.799 89 Q CB 0.662 29.396 28.738 -0.006 0.000 1.452 89 Q HN -0.076 nan 8.270 nan 0.000 0.404 90 P HA -0.013 nan 4.420 nan 0.000 0.264 90 P C -1.201 176.086 177.300 -0.020 0.000 1.183 90 P CA 0.140 63.224 63.100 -0.026 0.000 0.763 90 P CB 0.443 32.122 31.700 -0.034 0.000 0.807 91 K N 3.648 124.034 120.400 -0.023 0.000 2.211 91 K HA 0.399 4.784 4.320 0.108 0.000 0.275 91 K C -0.550 176.039 176.600 -0.017 0.000 1.024 91 K CA -0.533 55.746 56.287 -0.015 0.000 0.887 91 K CB 0.328 32.821 32.500 -0.012 0.000 1.084 91 K HN 0.414 nan 8.250 nan 0.000 0.463 92 I N 4.599 125.166 120.570 -0.005 0.000 2.354 92 I HA 0.206 4.441 4.170 0.108 0.000 0.292 92 I C -0.721 175.409 176.117 0.022 0.000 0.989 92 I CA -1.018 60.284 61.300 0.003 0.000 1.188 92 I CB 1.844 39.846 38.000 0.004 0.000 1.342 92 I HN 0.228 nan 8.210 nan 0.000 0.457 93 V N 6.773 126.709 119.914 0.037 0.000 2.409 93 V HA 0.296 4.481 4.120 0.108 0.000 0.291 93 V C 0.062 176.214 176.094 0.096 0.000 1.020 93 V CA -1.015 61.324 62.300 0.065 0.000 0.848 93 V CB 1.417 33.286 31.823 0.077 0.000 0.990 93 V HN 0.630 nan 8.190 nan 0.000 0.430 94 K N 3.374 123.835 120.400 0.100 0.000 2.350 94 K HA 0.129 4.513 4.320 0.108 0.000 0.279 94 K C -0.380 176.348 176.600 0.213 0.000 1.027 94 K CA -0.344 56.027 56.287 0.140 0.000 0.969 94 K CB 0.896 33.452 32.500 0.094 0.000 0.954 94 K HN 0.677 nan 8.250 nan 0.000 0.474 95 W N 4.122 125.474 121.300 0.087 0.000 2.308 95 W HA 0.003 4.727 4.660 0.108 0.000 0.324 95 W C -0.451 176.135 176.519 0.113 0.000 1.387 95 W CA 0.158 57.564 57.345 0.101 0.000 1.250 95 W CB 0.314 29.837 29.460 0.105 0.000 1.257 95 W HN 0.447 nan 8.180 nan 0.000 0.554 96 D N 5.801 125.948 120.400 -0.423 0.000 2.542 96 D HA 0.149 4.853 4.640 0.108 0.000 0.252 96 D C 1.219 177.106 176.300 -0.689 0.000 1.222 96 D CA -0.583 53.110 54.000 -0.512 0.000 0.895 96 D CB 1.186 41.882 40.800 -0.174 0.000 1.207 96 D HN 0.656 nan 8.370 nan 0.000 0.558 97 R N 2.141 122.091 120.500 -0.918 0.000 2.285 97 R HA -0.008 4.396 4.340 0.108 0.000 0.213 97 R C -0.278 175.948 176.300 -0.123 0.000 1.068 97 R CA 0.753 56.550 56.100 -0.505 0.000 1.004 97 R CB 0.131 30.169 30.300 -0.436 0.000 0.873 97 R HN 0.143 nan 8.270 nan 0.000 0.467 98 D N 0.315 120.635 120.400 -0.133 0.000 2.325 98 D HA 0.200 4.904 4.640 0.108 0.000 0.225 98 D C 0.294 176.587 176.300 -0.011 0.000 1.096 98 D CA 0.438 54.411 54.000 -0.046 0.000 0.844 98 D CB 0.345 41.113 40.800 -0.054 0.000 0.925 98 D HN 0.297 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.606 119.600 0.010 0.000 2.572 99 M HA 0.000 4.545 4.480 0.108 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411