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 1bcp_1_F DATA FIRST_RESID 2 DATA SEQUENCE LPTHLYKNFT VQELALKLKG KNQEFcLTAF MSGRSLVRAc LSDAGHEHDT DATA SEQUENCE WFDTMLGFAI SAYALKSRIA LTVEDSPYPG TPGDLLELQI cPLNGYcE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.819 176.870 -0.085 0.000 1.165 2 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 2 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 3 P HA 0.120 nan 4.420 nan 0.000 0.259 3 P C 0.429 177.476 177.300 -0.421 0.000 1.635 3 P CA 0.373 63.358 63.100 -0.191 0.000 1.199 3 P CB -0.130 31.532 31.700 -0.065 0.000 1.850 4 T N 3.311 117.647 114.554 -0.363 0.000 2.734 4 T HA 0.153 4.509 4.350 0.011 0.000 0.314 4 T C 0.190 174.482 174.700 -0.679 0.000 1.057 4 T CA 0.416 62.324 62.100 -0.321 0.000 1.047 4 T CB 0.184 68.966 68.868 -0.144 0.000 0.991 4 T HN 0.475 nan 8.240 nan 0.000 0.540 5 H N -0.633 118.459 119.070 0.036 0.000 3.003 5 H HA 0.522 5.085 4.556 0.011 0.000 0.327 5 H C -1.165 174.112 175.328 -0.084 0.000 1.353 5 H CA -0.716 55.295 56.048 -0.062 0.000 1.142 5 H CB 1.459 31.194 29.762 -0.045 0.000 1.864 5 H HN 0.460 nan 8.280 nan 0.000 0.529 6 L N 1.327 122.449 121.223 -0.167 0.000 2.431 6 L HA 0.529 4.876 4.340 0.011 0.000 0.266 6 L C -1.818 174.867 176.870 -0.308 0.000 0.978 6 L CA -0.577 54.214 54.840 -0.081 0.000 0.822 6 L CB 1.571 43.632 42.059 0.003 0.000 1.310 6 L HN 0.427 nan 8.230 nan 0.000 0.409 7 Y N 3.263 123.685 120.300 0.204 0.000 2.376 7 Y HA 0.616 5.172 4.550 0.010 0.000 0.340 7 Y C -0.464 175.652 175.900 0.360 0.000 0.965 7 Y CA -0.729 57.592 58.100 0.369 0.000 1.078 7 Y CB 2.050 40.712 38.460 0.338 0.000 1.193 7 Y HN 0.417 nan 8.280 nan 0.000 0.452 8 K N 1.710 122.327 120.400 0.361 0.000 2.328 8 K HA 0.402 4.728 4.320 0.011 0.000 0.246 8 K C -0.400 176.210 176.600 0.017 0.000 0.955 8 K CA -1.005 55.397 56.287 0.191 0.000 0.817 8 K CB 1.306 33.863 32.500 0.095 0.000 1.208 8 K HN 0.706 nan 8.250 nan 0.000 0.432 9 N N 1.041 119.765 118.700 0.040 0.000 2.740 9 N HA -0.203 4.543 4.740 0.011 0.000 0.248 9 N C -1.185 174.201 175.510 -0.207 0.000 1.062 9 N CA 0.831 53.847 53.050 -0.056 0.000 0.704 9 N CB -0.963 37.529 38.487 0.009 0.000 0.968 9 N HN 0.281 nan 8.380 nan 0.000 0.547 10 F N 0.645 120.608 119.950 0.022 0.000 2.470 10 F HA 0.405 4.939 4.527 0.011 0.000 0.329 10 F C 1.325 177.128 175.800 0.006 0.000 1.072 10 F CA -0.388 57.610 58.000 -0.004 0.000 0.989 10 F CB 1.349 40.367 39.000 0.030 0.000 1.193 10 F HN -0.098 nan 8.300 nan 0.000 0.481 11 T N -0.846 113.856 114.554 0.248 0.000 2.925 11 T HA 0.656 5.012 4.350 0.011 0.000 0.285 11 T C -0.670 174.143 174.700 0.189 0.000 1.021 11 T CA -0.891 61.306 62.100 0.162 0.000 1.042 11 T CB 1.342 70.289 68.868 0.132 0.000 1.037 11 T HN 0.295 nan 8.240 nan 0.000 0.481 12 V N 3.035 123.018 119.914 0.116 0.000 2.508 12 V HA 0.187 4.314 4.120 0.011 0.000 0.281 12 V C 1.317 177.515 176.094 0.173 0.000 1.041 12 V CA -0.034 62.352 62.300 0.144 0.000 1.016 12 V CB 0.751 32.675 31.823 0.167 0.000 0.984 12 V HN 1.092 nan 8.190 nan 0.000 0.478 13 Q N 3.226 123.127 119.800 0.168 0.000 2.402 13 Q HA 0.221 4.568 4.340 0.011 0.000 0.231 13 Q C 0.198 176.286 176.000 0.147 0.000 0.888 13 Q CA 0.444 56.325 55.803 0.130 0.000 0.938 13 Q CB 0.759 29.515 28.738 0.030 0.000 1.086 13 Q HN 0.864 nan 8.270 nan 0.000 0.543 14 E N 0.343 120.605 120.200 0.104 0.000 2.340 14 E HA 0.462 4.819 4.350 0.011 0.000 0.273 14 E C -1.916 174.681 176.600 -0.005 0.000 0.891 14 E CA -0.786 55.630 56.400 0.027 0.000 0.757 14 E CB 2.439 32.133 29.700 -0.010 0.000 1.231 14 E HN -0.028 nan 8.360 nan 0.000 0.439 15 L N 1.559 122.723 121.223 -0.099 0.000 2.505 15 L HA 0.748 5.095 4.340 0.011 0.000 0.266 15 L C -1.947 174.876 176.870 -0.077 0.000 0.954 15 L CA -0.417 54.368 54.840 -0.093 0.000 0.852 15 L CB 1.758 43.667 42.059 -0.250 0.000 1.282 15 L HN 0.682 nan 8.230 nan 0.000 0.403 16 A N 4.684 127.512 122.820 0.014 0.000 2.429 16 A HA 0.685 5.012 4.320 0.011 0.000 0.289 16 A C -2.143 175.499 177.584 0.096 0.000 1.043 16 A CA -0.416 51.632 52.037 0.020 0.000 0.722 16 A CB 1.328 20.328 19.000 -0.001 0.000 1.243 16 A HN 0.731 nan 8.150 nan 0.000 0.415 17 L N 2.453 123.725 121.223 0.082 0.000 2.272 17 L HA 0.746 5.093 4.340 0.011 0.000 0.289 17 L C -0.210 176.714 176.870 0.090 0.000 1.032 17 L CA 0.299 55.223 54.840 0.140 0.000 0.810 17 L CB 0.606 42.727 42.059 0.102 0.000 1.205 17 L HN 0.754 nan 8.230 nan 0.000 0.422 18 K N 3.583 124.045 120.400 0.104 0.000 2.430 18 K HA 0.549 4.876 4.320 0.011 0.000 0.268 18 K C -1.901 174.730 176.600 0.052 0.000 1.043 18 K CA -1.140 55.181 56.287 0.056 0.000 0.899 18 K CB 1.978 34.499 32.500 0.036 0.000 1.472 18 K HN 0.386 nan 8.250 nan 0.000 0.451 19 L N 1.433 122.669 121.223 0.021 0.000 2.331 19 L HA 0.471 4.817 4.340 0.011 0.000 0.275 19 L C -1.047 175.824 176.870 0.002 0.000 1.022 19 L CA 0.009 54.851 54.840 0.004 0.000 0.812 19 L CB 1.054 43.109 42.059 -0.008 0.000 1.257 19 L HN 0.535 nan 8.230 nan 0.000 0.435 20 K N 3.818 124.214 120.400 -0.007 0.000 2.705 20 K HA 0.529 4.856 4.320 0.011 0.000 0.238 20 K C 0.156 176.745 176.600 -0.018 0.000 0.996 20 K CA 0.262 56.544 56.287 -0.008 0.000 1.007 20 K CB 0.518 33.020 32.500 0.004 0.000 1.206 20 K HN 0.962 nan 8.250 nan 0.000 0.488 21 G N 3.623 112.412 108.800 -0.019 0.000 2.583 21 G HA2 -0.302 3.665 3.960 0.011 0.000 0.292 21 G HA3 -0.302 3.665 3.960 0.011 0.000 0.292 21 G C 0.223 175.106 174.900 -0.027 0.000 1.203 21 G CA -0.089 44.998 45.100 -0.021 0.000 0.987 21 G HN 0.535 nan 8.290 nan 0.000 0.554 22 K N 2.107 122.488 120.400 -0.032 0.000 2.437 22 K HA 0.184 4.511 4.320 0.011 0.000 0.198 22 K C 0.334 176.898 176.600 -0.059 0.000 1.024 22 K CA 0.259 56.522 56.287 -0.039 0.000 1.148 22 K CB -0.483 31.997 32.500 -0.032 0.000 0.860 22 K HN 0.472 nan 8.250 nan 0.000 0.515 23 N N 0.521 119.183 118.700 -0.063 0.000 2.272 23 N HA 0.190 4.936 4.740 0.011 0.000 0.305 23 N C -0.620 174.837 175.510 -0.087 0.000 1.103 23 N CA -0.620 52.374 53.050 -0.093 0.000 0.791 23 N CB 1.522 39.960 38.487 -0.081 0.000 1.356 23 N HN -0.099 nan 8.380 nan 0.000 0.486 24 Q N 0.519 120.221 119.800 -0.162 0.000 2.249 24 Q HA 0.405 4.751 4.340 0.011 0.000 0.226 24 Q C -0.702 175.293 176.000 -0.007 0.000 0.983 24 Q CA -0.381 55.349 55.803 -0.121 0.000 0.930 24 Q CB 1.529 30.112 28.738 -0.258 0.000 1.193 24 Q HN 0.509 nan 8.270 nan 0.000 0.508 25 E N 1.432 121.752 120.200 0.199 0.000 2.415 25 E HA 0.189 4.546 4.350 0.011 0.000 0.302 25 E C -1.858 174.953 176.600 0.351 0.000 0.907 25 E CA -0.322 56.274 56.400 0.326 0.000 0.798 25 E CB 0.964 30.744 29.700 0.133 0.000 1.315 25 E HN 0.525 nan 8.360 nan 0.000 0.396 26 F N 2.372 122.451 119.950 0.215 0.000 2.458 26 F HA 0.840 5.374 4.527 0.012 0.000 0.330 26 F C -1.015 174.768 175.800 -0.029 0.000 1.082 26 F CA -0.580 57.435 58.000 0.026 0.000 0.995 26 F CB 1.192 40.131 39.000 -0.102 0.000 1.170 26 F HN 0.349 nan 8.300 nan 0.000 0.478 27 c N 4.077 122.580 118.600 -0.162 0.000 2.994 27 c HA 0.815 5.392 4.570 0.011 0.000 0.305 27 c C -0.391 173.641 174.090 -0.097 0.000 1.251 27 c CA -1.183 54.994 56.329 -0.253 0.000 1.478 27 c CB 1.336 43.766 42.510 -0.133 0.000 1.922 27 c HN 1.074 nan 8.230 nan 0.000 0.472 28 L N -0.534 120.618 121.223 -0.119 0.000 2.371 28 L HA 0.924 5.271 4.340 0.011 0.000 0.262 28 L C -0.644 176.188 176.870 -0.063 0.000 1.006 28 L CA -0.258 54.562 54.840 -0.034 0.000 0.818 28 L CB 2.010 44.084 42.059 0.023 0.000 1.354 28 L HN 0.522 nan 8.230 nan 0.000 0.415 29 T N 1.443 115.980 114.554 -0.029 0.000 2.792 29 T HA 0.729 5.086 4.350 0.011 0.000 0.280 29 T C -0.181 174.510 174.700 -0.015 0.000 0.990 29 T CA -0.380 61.692 62.100 -0.047 0.000 0.960 29 T CB 1.591 70.447 68.868 -0.021 0.000 0.939 29 T HN 0.830 nan 8.240 nan 0.000 0.439 30 A N 3.380 126.140 122.820 -0.100 0.000 2.304 30 A HA 0.833 5.160 4.320 0.011 0.000 0.323 30 A C -1.002 176.605 177.584 0.038 0.000 1.195 30 A CA -0.654 51.329 52.037 -0.090 0.000 0.826 30 A CB 0.409 19.177 19.000 -0.388 0.000 1.184 30 A HN 0.816 nan 8.150 nan 0.000 0.496 31 F N 2.445 122.486 119.950 0.151 0.000 2.556 31 F HA 0.737 5.270 4.527 0.010 0.000 0.314 31 F C -0.894 175.183 175.800 0.462 0.000 1.106 31 F CA -0.984 57.182 58.000 0.276 0.000 0.911 31 F CB 1.822 40.894 39.000 0.120 0.000 1.190 31 F HN 0.559 nan 8.300 nan 0.000 0.448 32 M N 5.692 125.054 119.600 -0.397 0.000 2.165 32 M HA 0.218 4.705 4.480 0.011 0.000 0.283 32 M C 0.454 176.272 176.300 -0.803 0.000 0.978 32 M CA -0.411 54.453 55.300 -0.727 0.000 0.948 32 M CB 2.107 34.342 32.600 -0.608 0.000 1.599 32 M HN 0.890 nan 8.290 nan 0.000 0.450 33 S N 2.971 118.114 115.700 -0.929 0.000 2.432 33 S HA -0.203 4.273 4.470 0.011 0.000 0.243 33 S C 1.285 175.840 174.600 -0.075 0.000 1.069 33 S CA 2.613 60.624 58.200 -0.315 0.000 1.047 33 S CB -0.242 62.884 63.200 -0.123 0.000 0.854 33 S HN 0.991 nan 8.310 nan 0.000 0.474 34 G N 2.169 110.903 108.800 -0.109 0.000 2.417 34 G HA2 0.023 3.989 3.960 0.011 0.000 0.212 34 G HA3 0.023 3.989 3.960 0.011 0.000 0.212 34 G C 0.744 175.667 174.900 0.039 0.000 1.187 34 G CA -0.047 45.040 45.100 -0.021 0.000 0.804 34 G HN 0.445 nan 8.290 nan 0.000 0.534 35 R N 1.034 121.572 120.500 0.062 0.000 2.571 35 R HA 0.423 4.770 4.340 0.011 0.000 0.259 35 R C 0.624 177.030 176.300 0.177 0.000 1.226 35 R CA -0.162 56.023 56.100 0.142 0.000 1.157 35 R CB -0.790 29.649 30.300 0.231 0.000 1.220 35 R HN 0.295 nan 8.270 nan 0.000 0.605 36 S N -0.278 115.509 115.700 0.145 0.000 2.645 36 S HA 0.390 4.866 4.470 0.011 0.000 0.266 36 S C 0.535 175.187 174.600 0.088 0.000 1.258 36 S CA -0.919 57.347 58.200 0.109 0.000 0.990 36 S CB 0.420 63.654 63.200 0.058 0.000 0.967 36 S HN 0.386 nan 8.310 nan 0.000 0.556 37 L N 1.700 122.949 121.223 0.044 0.000 2.367 37 L HA 0.333 4.680 4.340 0.011 0.000 0.275 37 L C -0.389 176.374 176.870 -0.178 0.000 1.129 37 L CA -0.811 54.014 54.840 -0.026 0.000 0.839 37 L CB 0.528 42.581 42.059 -0.010 0.000 1.133 37 L HN 0.445 nan 8.230 nan 0.000 0.453 38 V N 4.413 124.099 119.914 -0.380 0.000 2.567 38 V HA 0.458 4.584 4.120 0.011 0.000 0.289 38 V C 0.180 176.056 176.094 -0.363 0.000 1.049 38 V CA -0.545 61.413 62.300 -0.570 0.000 0.969 38 V CB 1.478 32.621 31.823 -1.132 0.000 0.995 38 V HN 0.734 nan 8.190 nan 0.000 0.471 39 R N 2.111 122.445 120.500 -0.277 0.000 2.564 39 R HA 0.794 5.141 4.340 0.011 0.000 0.284 39 R C -1.059 175.148 176.300 -0.155 0.000 1.031 39 R CA -0.364 55.628 56.100 -0.181 0.000 0.904 39 R CB 2.283 32.511 30.300 -0.119 0.000 1.199 39 R HN 0.889 nan 8.270 nan 0.000 0.443 40 A N 1.791 124.517 122.820 -0.157 0.000 2.587 40 A HA 0.802 5.129 4.320 0.011 0.000 0.293 40 A C -1.223 176.222 177.584 -0.230 0.000 1.087 40 A CA -0.609 51.337 52.037 -0.151 0.000 0.692 40 A CB 1.432 20.355 19.000 -0.128 0.000 1.291 40 A HN 0.748 nan 8.150 nan 0.000 0.407 41 c N 0.256 118.721 118.600 -0.225 0.000 2.889 41 c HA 0.884 5.461 4.570 0.011 0.000 0.307 41 c C -1.091 172.821 174.090 -0.296 0.000 1.251 41 c CA -0.576 55.555 56.329 -0.329 0.000 1.593 41 c CB 1.440 43.851 42.510 -0.165 0.000 2.104 41 c HN 0.978 nan 8.230 nan 0.000 0.476 42 L N 1.949 122.930 121.223 -0.403 0.000 2.431 42 L HA 0.827 5.173 4.340 0.011 0.000 0.266 42 L C -0.433 176.546 176.870 0.182 0.000 0.978 42 L CA 0.132 54.888 54.840 -0.140 0.000 0.822 42 L CB 1.880 43.754 42.059 -0.308 0.000 1.310 42 L HN 0.834 nan 8.230 nan 0.000 0.409 43 S N 3.016 118.922 115.700 0.344 0.000 2.547 43 S HA 0.585 5.062 4.470 0.011 0.000 0.281 43 S C -1.396 173.399 174.600 0.325 0.000 1.118 43 S CA -0.784 57.654 58.200 0.396 0.000 0.947 43 S CB 1.018 64.317 63.200 0.165 0.000 1.053 43 S HN 0.784 nan 8.310 nan 0.000 0.482 44 D N 3.025 123.443 120.400 0.030 0.000 2.493 44 D HA 0.092 4.738 4.640 0.011 0.000 0.240 44 D C 1.065 177.351 176.300 -0.022 0.000 1.142 44 D CA -0.060 53.917 54.000 -0.038 0.000 0.872 44 D CB 1.009 41.618 40.800 -0.318 0.000 1.173 44 D HN 0.625 nan 8.370 nan 0.000 0.467 45 A N 2.363 125.190 122.820 0.011 0.000 2.263 45 A HA 0.300 4.626 4.320 0.011 0.000 0.205 45 A C 1.790 179.003 177.584 -0.618 0.000 1.226 45 A CA 0.535 52.470 52.037 -0.171 0.000 0.810 45 A CB -0.988 18.036 19.000 0.040 0.000 0.784 45 A HN 1.208 nan 8.150 nan 0.000 0.486 46 G N -1.208 107.382 108.800 -0.350 0.000 2.160 46 G HA2 -0.257 3.709 3.960 0.011 0.000 0.251 46 G HA3 -0.257 3.709 3.960 0.011 0.000 0.251 46 G C -0.138 174.610 174.900 -0.254 0.000 1.008 46 G CA 0.594 45.513 45.100 -0.301 0.000 0.724 46 G HN 0.878 nan 8.290 nan 0.000 0.514 47 H N -0.245 118.850 119.070 0.043 0.000 2.538 47 H HA 0.527 5.089 4.556 0.010 0.000 0.353 47 H C -0.183 175.194 175.328 0.081 0.000 1.109 47 H CA -1.212 54.872 56.048 0.060 0.000 1.192 47 H CB 1.464 31.268 29.762 0.070 0.000 1.555 47 H HN 0.130 nan 8.280 nan 0.000 0.518 48 E N 1.376 121.705 120.200 0.215 0.000 2.351 48 E HA 0.052 4.409 4.350 0.011 0.000 0.255 48 E C 0.863 177.613 176.600 0.249 0.000 1.188 48 E CA -0.034 56.469 56.400 0.172 0.000 0.940 48 E CB 0.871 30.643 29.700 0.120 0.000 1.094 48 E HN 0.888 nan 8.360 nan 0.000 0.474 49 H N 0.146 119.264 119.070 0.080 0.000 4.720 49 H HA -0.207 4.353 4.556 0.007 0.000 0.063 49 H C -0.612 174.780 175.328 0.107 0.000 0.618 49 H CA 1.173 57.266 56.048 0.075 0.000 0.917 49 H CB -1.245 28.552 29.762 0.058 0.000 0.416 49 H HN 0.566 nan 8.280 nan 0.000 0.810 50 D N 2.582 123.101 120.400 0.199 0.000 3.465 50 D HA -0.019 4.628 4.640 0.011 0.000 0.252 50 D C 0.975 177.365 176.300 0.151 0.000 1.399 50 D CA 1.324 55.442 54.000 0.198 0.000 0.946 50 D CB 0.233 41.239 40.800 0.343 0.000 1.183 50 D HN 0.424 nan 8.370 nan 0.000 0.622 51 T N 2.379 116.959 114.554 0.044 0.000 3.051 51 T HA -0.170 4.186 4.350 0.011 0.000 0.269 51 T C 1.799 176.615 174.700 0.194 0.000 1.127 51 T CA 0.008 62.154 62.100 0.076 0.000 1.107 51 T CB -0.125 68.755 68.868 0.021 0.000 0.898 51 T HN 0.586 nan 8.240 nan 0.000 0.517 52 W N 1.206 122.544 121.300 0.063 0.000 2.286 52 W HA -0.397 4.267 4.660 0.007 0.000 0.341 52 W C 1.812 178.417 176.519 0.143 0.000 1.359 52 W CA 1.396 58.801 57.345 0.101 0.000 1.269 52 W CB -0.743 28.796 29.460 0.133 0.000 1.123 52 W HN 0.308 nan 8.180 nan 0.000 0.467 53 F N 1.932 121.870 119.950 -0.022 0.000 2.091 53 F HA -0.296 4.236 4.527 0.009 0.000 0.299 53 F C 2.383 178.074 175.800 -0.181 0.000 1.103 53 F CA 2.655 60.584 58.000 -0.119 0.000 1.228 53 F CB -0.911 38.111 39.000 0.037 0.000 0.984 53 F HN -0.099 nan 8.300 nan 0.000 0.477 54 D N -0.680 119.786 120.400 0.110 0.000 2.084 54 D HA -0.161 4.485 4.640 0.011 0.000 0.194 54 D C 2.148 178.360 176.300 -0.146 0.000 0.990 54 D CA 2.201 56.199 54.000 -0.003 0.000 0.826 54 D CB -0.375 40.454 40.800 0.049 0.000 0.971 54 D HN 0.304 nan 8.370 nan 0.000 0.453 55 T N 1.582 116.065 114.554 -0.119 0.000 2.635 55 T HA -0.174 4.183 4.350 0.011 0.000 0.267 55 T C 2.026 176.595 174.700 -0.218 0.000 1.040 55 T CA 1.105 63.130 62.100 -0.126 0.000 1.156 55 T CB -0.116 68.719 68.868 -0.056 0.000 0.863 55 T HN 0.113 nan 8.240 nan 0.000 0.430 56 M N 0.389 119.735 119.600 -0.423 0.000 2.229 56 M HA 0.100 4.586 4.480 0.011 0.000 0.264 56 M C 2.363 178.413 176.300 -0.416 0.000 1.063 56 M CA 0.896 55.957 55.300 -0.398 0.000 1.114 56 M CB -1.184 31.042 32.600 -0.623 0.000 1.387 56 M HN 0.227 nan 8.290 nan 0.000 0.420 57 L N 0.677 121.467 121.223 -0.722 0.000 2.027 57 L HA 0.020 4.366 4.340 0.011 0.000 0.206 57 L C 2.327 178.907 176.870 -0.483 0.000 1.074 57 L CA 2.116 56.343 54.840 -1.021 0.000 0.745 57 L CB -1.270 40.206 42.059 -0.973 0.000 0.898 57 L HN 0.261 nan 8.230 nan 0.000 0.433 58 G N -1.335 107.301 108.800 -0.273 0.000 2.432 58 G HA2 -0.321 3.646 3.960 0.011 0.000 0.219 58 G HA3 -0.321 3.646 3.960 0.011 0.000 0.219 58 G C 1.492 176.366 174.900 -0.043 0.000 1.135 58 G CA 0.824 45.848 45.100 -0.127 0.000 0.767 58 G HN 0.427 nan 8.290 nan 0.000 0.550 59 F N 2.295 122.141 119.950 -0.173 0.000 2.084 59 F HA 0.147 4.680 4.527 0.011 0.000 0.296 59 F C 2.823 178.578 175.800 -0.076 0.000 1.111 59 F CA 0.977 58.916 58.000 -0.103 0.000 1.224 59 F CB -0.546 38.397 39.000 -0.095 0.000 0.991 59 F HN 0.214 nan 8.300 nan 0.000 0.471 60 A N 0.367 123.129 122.820 -0.097 0.000 2.024 60 A HA -0.173 4.153 4.320 0.011 0.000 0.220 60 A C 2.306 179.832 177.584 -0.097 0.000 1.164 60 A CA 1.885 53.868 52.037 -0.091 0.000 0.643 60 A CB -1.245 17.787 19.000 0.053 0.000 0.806 60 A HN 0.508 nan 8.150 nan 0.000 0.451 61 I N -0.219 120.273 120.570 -0.131 0.000 2.439 61 I HA -0.175 4.001 4.170 0.011 0.000 0.251 61 I C 2.410 178.507 176.117 -0.033 0.000 1.139 61 I CA 1.240 62.502 61.300 -0.063 0.000 1.438 61 I CB -0.205 37.736 38.000 -0.098 0.000 1.085 61 I HN 0.251 nan 8.210 nan 0.000 0.427 62 S N 1.108 116.732 115.700 -0.127 0.000 2.371 62 S HA -0.056 4.421 4.470 0.011 0.000 0.224 62 S C 2.338 176.830 174.600 -0.180 0.000 1.029 62 S CA 1.040 59.152 58.200 -0.146 0.000 0.978 62 S CB -0.343 62.737 63.200 -0.200 0.000 0.833 62 S HN 0.500 nan 8.310 nan 0.000 0.466 63 A N 0.966 123.621 122.820 -0.274 0.000 1.908 63 A HA -0.165 4.161 4.320 0.011 0.000 0.218 63 A C 1.990 179.512 177.584 -0.104 0.000 1.181 63 A CA 1.763 53.670 52.037 -0.217 0.000 0.627 63 A CB -1.013 17.849 19.000 -0.230 0.000 0.818 63 A HN 0.574 nan 8.150 nan 0.000 0.445 64 Y N 0.381 120.612 120.300 -0.115 0.000 2.163 64 Y HA -0.036 4.520 4.550 0.010 0.000 0.288 64 Y C 2.658 178.520 175.900 -0.063 0.000 1.136 64 Y CA 1.382 59.441 58.100 -0.068 0.000 1.147 64 Y CB -0.494 37.932 38.460 -0.057 0.000 0.987 64 Y HN 0.297 nan 8.280 nan 0.000 0.509 65 A N 0.027 122.827 122.820 -0.035 0.000 1.930 65 A HA -0.114 4.212 4.320 0.011 0.000 0.217 65 A C 2.131 179.636 177.584 -0.131 0.000 1.175 65 A CA 1.662 53.660 52.037 -0.065 0.000 0.627 65 A CB -1.040 17.967 19.000 0.012 0.000 0.815 65 A HN 0.540 nan 8.150 nan 0.000 0.443 66 L N -1.354 119.792 121.223 -0.129 0.000 2.554 66 L HA 0.009 4.356 4.340 0.011 0.000 0.226 66 L C 0.391 177.179 176.870 -0.136 0.000 1.137 66 L CA 0.407 55.177 54.840 -0.117 0.000 0.863 66 L CB -0.171 41.824 42.059 -0.107 0.000 0.985 66 L HN 0.360 nan 8.230 nan 0.000 0.451 67 K N 0.378 120.664 120.400 -0.189 0.000 3.016 67 K HA -0.170 4.156 4.320 0.011 0.000 0.262 67 K C 0.313 176.835 176.600 -0.130 0.000 1.043 67 K CA 0.551 56.728 56.287 -0.183 0.000 0.761 67 K CB -1.874 30.529 32.500 -0.161 0.000 1.230 67 K HN 0.512 nan 8.250 nan 0.000 0.485 68 S N 0.041 115.669 115.700 -0.120 0.000 2.646 68 S HA 0.468 4.945 4.470 0.011 0.000 0.276 68 S C 0.219 174.772 174.600 -0.079 0.000 1.222 68 S CA -1.052 57.086 58.200 -0.103 0.000 1.014 68 S CB 1.680 64.823 63.200 -0.096 0.000 0.991 68 S HN 0.236 nan 8.310 nan 0.000 0.533 69 R N 1.010 121.456 120.500 -0.090 0.000 2.490 69 R HA 0.530 4.877 4.340 0.011 0.000 0.280 69 R C 0.202 176.503 176.300 0.002 0.000 1.077 69 R CA -0.312 55.758 56.100 -0.051 0.000 1.065 69 R CB 0.336 30.564 30.300 -0.120 0.000 1.003 69 R HN 0.811 nan 8.270 nan 0.000 0.470 70 I N -1.940 118.671 120.570 0.068 0.000 3.170 70 I HA 0.810 4.986 4.170 0.011 0.000 0.312 70 I C -1.012 175.208 176.117 0.172 0.000 1.085 70 I CA -1.217 60.142 61.300 0.098 0.000 0.999 70 I CB 2.520 40.570 38.000 0.083 0.000 1.233 70 I HN 0.555 nan 8.210 nan 0.000 0.467 71 A N 4.099 127.028 122.820 0.183 0.000 2.522 71 A HA 0.670 4.996 4.320 0.011 0.000 0.285 71 A C -0.812 176.905 177.584 0.222 0.000 1.198 71 A CA -0.510 51.660 52.037 0.221 0.000 0.742 71 A CB 0.618 19.721 19.000 0.171 0.000 1.176 71 A HN 0.761 nan 8.150 nan 0.000 0.444 72 L N -0.291 121.087 121.223 0.259 0.000 2.331 72 L HA 1.009 5.356 4.340 0.011 0.000 0.268 72 L C -0.205 176.831 176.870 0.277 0.000 1.015 72 L CA -0.360 54.613 54.840 0.223 0.000 0.807 72 L CB 1.756 43.899 42.059 0.141 0.000 1.293 72 L HN 0.221 nan 8.230 nan 0.000 0.451 73 T N 1.695 116.382 114.554 0.221 0.000 3.068 73 T HA 0.481 4.837 4.350 0.011 0.000 0.364 73 T C -0.073 174.742 174.700 0.193 0.000 1.161 73 T CA -0.404 61.831 62.100 0.224 0.000 1.155 73 T CB 0.739 69.701 68.868 0.158 0.000 1.060 73 T HN 0.774 nan 8.240 nan 0.000 0.513 74 V N 0.533 120.594 119.914 0.246 0.000 3.385 74 V HA 0.571 4.698 4.120 0.011 0.000 0.301 74 V C 0.658 176.848 176.094 0.160 0.000 1.082 74 V CA -0.274 62.130 62.300 0.172 0.000 1.085 74 V CB 1.204 33.127 31.823 0.166 0.000 1.152 74 V HN 0.772 nan 8.190 nan 0.000 0.465 75 E N -0.281 119.986 120.200 0.113 0.000 3.105 75 E HA 0.174 4.530 4.350 0.011 0.000 0.198 75 E C -0.830 175.805 176.600 0.059 0.000 0.976 75 E CA -0.422 56.016 56.400 0.063 0.000 1.219 75 E CB -0.048 29.677 29.700 0.040 0.000 1.081 75 E HN 0.990 nan 8.360 nan 0.000 0.464 76 D N 1.024 121.503 120.400 0.133 0.000 7.888 76 D HA -0.200 4.446 4.640 0.011 0.000 0.276 76 D C -0.638 175.677 176.300 0.025 0.000 2.092 76 D CA 0.777 54.847 54.000 0.116 0.000 1.946 76 D CB 0.005 40.897 40.800 0.154 0.000 0.931 76 D HN 0.132 nan 8.370 nan 0.000 0.620 77 S N 3.720 119.430 115.700 0.017 0.000 2.548 77 S HA 0.365 4.841 4.470 0.011 0.000 0.277 77 S C -1.054 173.434 174.600 -0.188 0.000 1.315 77 S CA -1.075 57.096 58.200 -0.049 0.000 1.050 77 S CB 1.212 64.461 63.200 0.081 0.000 0.918 77 S HN 0.288 nan 8.310 nan 0.000 0.497 78 P HA -0.029 nan 4.420 nan 0.000 0.226 78 P C -0.826 176.152 177.300 -0.536 0.000 1.146 78 P CA 1.078 63.816 63.100 -0.605 0.000 0.773 78 P CB -0.282 30.913 31.700 -0.841 0.000 0.772 79 Y N -2.289 118.022 120.300 0.018 0.000 2.442 79 Y HA 0.633 5.189 4.550 0.010 0.000 0.344 79 Y C -2.691 173.216 175.900 0.012 0.000 0.976 79 Y CA -4.212 53.896 58.100 0.014 0.000 1.040 79 Y CB -0.138 38.328 38.460 0.010 0.000 1.228 79 Y HN -0.300 nan 8.280 nan 0.000 0.451 80 P HA 0.181 nan 4.420 nan 0.000 0.271 80 P C 0.755 178.113 177.300 0.096 0.000 1.233 80 P CA 1.087 64.249 63.100 0.103 0.000 0.789 80 P CB 0.668 32.411 31.700 0.071 0.000 0.951 81 G N 0.086 108.921 108.800 0.058 0.000 2.187 81 G HA2 -0.215 3.752 3.960 0.011 0.000 0.261 81 G HA3 -0.215 3.752 3.960 0.011 0.000 0.261 81 G C -0.070 174.855 174.900 0.043 0.000 1.000 81 G CA 0.451 45.572 45.100 0.035 0.000 0.718 81 G HN 0.617 nan 8.290 nan 0.000 0.519 82 T N 2.416 117.022 114.554 0.086 0.000 2.847 82 T HA 0.573 4.929 4.350 0.011 0.000 0.291 82 T C -1.946 172.805 174.700 0.086 0.000 0.998 82 T CA -0.750 61.417 62.100 0.112 0.000 0.967 82 T CB 3.084 72.129 68.868 0.295 0.000 0.954 82 T HN 0.181 nan 8.240 nan 0.000 0.441 83 P HA 0.243 nan 4.420 nan 0.000 0.271 83 P C 0.476 177.789 177.300 0.022 0.000 1.233 83 P CA -0.121 62.980 63.100 0.001 0.000 0.789 83 P CB 0.667 32.344 31.700 -0.038 0.000 0.951 84 G N 0.422 109.224 108.800 0.003 0.000 2.574 84 G HA2 0.317 4.284 3.960 0.011 0.000 0.248 84 G HA3 0.317 4.284 3.960 0.011 0.000 0.248 84 G C -0.944 173.960 174.900 0.006 0.000 1.422 84 G CA -0.395 44.719 45.100 0.024 0.000 1.051 84 G HN 0.444 nan 8.290 nan 0.000 0.560 85 D N -0.522 119.894 120.400 0.026 0.000 2.256 85 D HA 0.388 5.034 4.640 0.011 0.000 0.246 85 D C -0.604 175.716 176.300 0.033 0.000 1.042 85 D CA -0.512 53.502 54.000 0.025 0.000 0.841 85 D CB 2.294 43.134 40.800 0.067 0.000 1.223 85 D HN 0.150 nan 8.370 nan 0.000 0.470 86 L N 2.342 123.563 121.223 -0.003 0.000 2.369 86 L HA 0.174 4.521 4.340 0.011 0.000 0.279 86 L C 0.415 177.370 176.870 0.141 0.000 1.108 86 L CA 0.296 55.155 54.840 0.031 0.000 0.852 86 L CB 0.189 42.217 42.059 -0.053 0.000 1.169 86 L HN 0.491 nan 8.230 nan 0.000 0.452 87 L N 3.972 125.296 121.223 0.167 0.000 2.253 87 L HA 0.236 4.582 4.340 0.011 0.000 0.205 87 L C 0.376 177.416 176.870 0.283 0.000 1.078 87 L CA 0.311 55.281 54.840 0.217 0.000 0.805 87 L CB -0.045 42.099 42.059 0.141 0.000 0.963 87 L HN 0.747 nan 8.230 nan 0.000 0.459 88 E N -0.605 119.729 120.200 0.223 0.000 2.388 88 E HA 0.540 4.896 4.350 0.011 0.000 0.280 88 E C -1.558 175.160 176.600 0.196 0.000 1.019 88 E CA -0.853 55.682 56.400 0.225 0.000 0.806 88 E CB 2.135 31.947 29.700 0.186 0.000 1.246 88 E HN -0.178 nan 8.360 nan 0.000 0.443 89 L N 1.113 122.467 121.223 0.217 0.000 2.388 89 L HA 0.506 4.852 4.340 0.011 0.000 0.264 89 L C -1.537 175.547 176.870 0.356 0.000 0.998 89 L CA -0.234 54.774 54.840 0.280 0.000 0.817 89 L CB 2.109 44.378 42.059 0.349 0.000 1.338 89 L HN 0.779 nan 8.230 nan 0.000 0.414 90 Q N 3.884 123.875 119.800 0.318 0.000 2.305 90 Q HA 0.549 4.895 4.340 0.011 0.000 0.271 90 Q C -1.768 174.369 176.000 0.229 0.000 1.046 90 Q CA -0.530 55.454 55.803 0.302 0.000 0.798 90 Q CB 1.821 30.674 28.738 0.191 0.000 1.286 90 Q HN 0.726 nan 8.270 nan 0.000 0.435 91 I N 3.887 124.598 120.570 0.234 0.000 2.291 91 I HA 0.234 4.410 4.170 0.011 0.000 0.292 91 I C 0.087 176.250 176.117 0.077 0.000 1.064 91 I CA -0.667 60.679 61.300 0.077 0.000 1.269 91 I CB 0.615 38.610 38.000 -0.009 0.000 1.418 91 I HN 0.703 nan 8.210 nan 0.000 0.485 92 c N 7.196 125.825 118.600 0.049 0.000 2.745 92 c HA 0.097 4.673 4.570 0.011 0.000 0.387 92 c C -1.788 172.313 174.090 0.018 0.000 1.312 92 c CA -0.591 55.763 56.329 0.041 0.000 2.204 92 c CB -0.796 41.727 42.510 0.021 0.000 2.686 92 c HN 0.485 nan 8.230 nan 0.000 0.705 93 P HA 0.072 nan 4.420 nan 0.000 0.260 93 P C -0.392 176.896 177.300 -0.020 0.000 1.185 93 P CA 0.601 63.709 63.100 0.014 0.000 0.763 93 P CB 0.080 31.799 31.700 0.031 0.000 0.776 94 L N 4.471 125.681 121.223 -0.022 0.000 2.540 94 L HA -0.050 4.297 4.340 0.011 0.000 0.276 94 L C 1.166 178.005 176.870 -0.051 0.000 1.212 94 L CA 0.355 55.168 54.840 -0.044 0.000 0.893 94 L CB -0.271 41.767 42.059 -0.034 0.000 1.138 94 L HN 0.628 nan 8.230 nan 0.000 0.491 95 N N 0.693 119.343 118.700 -0.083 0.000 2.965 95 N HA -0.146 4.600 4.740 0.011 0.000 0.232 95 N C 0.311 175.756 175.510 -0.110 0.000 0.913 95 N CA 1.126 54.125 53.050 -0.085 0.000 0.981 95 N CB -0.799 37.664 38.487 -0.041 0.000 1.077 95 N HN 0.904 nan 8.380 nan 0.000 0.589 96 G N -1.280 107.442 108.800 -0.130 0.000 3.252 96 G HA2 0.699 4.666 3.960 0.011 0.000 0.181 96 G HA3 0.699 4.666 3.960 0.011 0.000 0.181 96 G C -1.316 173.407 174.900 -0.295 0.000 1.187 96 G CA -0.365 44.678 45.100 -0.095 0.000 0.886 96 G HN 0.072 nan 8.290 nan 0.000 0.615 97 Y N -1.769 118.524 120.300 -0.012 0.000 2.605 97 Y HA 0.521 5.077 4.550 0.011 0.000 0.343 97 Y C -0.016 175.883 175.900 -0.003 0.000 1.036 97 Y CA -1.100 56.990 58.100 -0.016 0.000 1.065 97 Y CB 1.587 40.029 38.460 -0.029 0.000 1.288 97 Y HN 0.479 nan 8.280 nan 0.000 0.481 98 c N 2.885 121.584 118.600 0.166 0.000 2.514 98 c HA 0.281 4.858 4.570 0.011 0.000 0.392 98 c C 0.601 174.748 174.090 0.095 0.000 1.294 98 c CA -0.736 55.657 56.329 0.108 0.000 1.957 98 c CB -1.165 41.401 42.510 0.094 0.000 2.541 98 c HN 0.859 nan 8.230 nan 0.000 0.569 99 E N 0.000 120.241 120.200 0.068 0.000 2.725 99 E HA 0.000 4.356 4.350 0.011 0.000 0.291 99 E CA 0.000 56.424 56.400 0.040 0.000 0.976 99 E CB 0.000 29.718 29.700 0.029 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440