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 3mgt_1_E 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 0.003 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 I N 1.808 122.370 120.570 -0.013 0.000 2.752 1 I HA 0.026 4.196 4.170 -0.001 0.000 0.289 1 I C -0.336 175.819 176.117 0.063 0.000 1.197 1 I CA 0.871 62.161 61.300 -0.017 0.000 1.432 1 I CB 0.466 38.395 38.000 -0.119 0.000 1.359 1 I HN 0.498 nan 8.210 nan 0.000 0.571 2 Q N 6.837 126.697 119.800 0.100 0.000 2.285 2 Q HA 0.518 4.858 4.340 -0.001 0.000 0.269 2 Q C -1.141 174.978 176.000 0.199 0.000 1.030 2 Q CA -0.834 55.087 55.803 0.198 0.000 0.788 2 Q CB 2.689 31.526 28.738 0.164 0.000 1.266 2 Q HN 0.539 nan 8.270 nan 0.000 0.438 3 R N 0.884 121.552 120.500 0.280 0.000 2.534 3 R HA 0.408 4.747 4.340 -0.001 0.000 0.301 3 R C -0.556 175.846 176.300 0.170 0.000 0.961 3 R CA -0.581 55.639 56.100 0.200 0.000 0.871 3 R CB 2.231 32.638 30.300 0.178 0.000 1.170 3 R HN 0.414 nan 8.270 nan 0.000 0.446 4 T N 4.168 118.785 114.554 0.105 0.000 2.884 4 T HA 0.241 4.590 4.350 -0.001 0.000 0.298 4 T C -2.117 172.588 174.700 0.008 0.000 0.998 4 T CA -1.577 60.543 62.100 0.033 0.000 1.124 4 T CB 0.618 69.517 68.868 0.052 0.000 0.931 4 T HN 0.307 nan 8.240 nan 0.000 0.531 5 P HA 0.237 nan 4.420 nan 0.000 0.276 5 P C -0.725 176.581 177.300 0.010 0.000 1.230 5 P CA -0.332 62.756 63.100 -0.020 0.000 0.776 5 P CB 0.535 32.065 31.700 -0.285 0.000 0.888 6 K N 2.959 123.397 120.400 0.064 0.000 2.218 6 K HA 0.454 4.774 4.320 -0.001 0.000 0.276 6 K C 0.104 176.732 176.600 0.048 0.000 1.022 6 K CA -0.347 55.974 56.287 0.057 0.000 0.946 6 K CB 0.483 33.029 32.500 0.076 0.000 1.000 6 K HN 0.449 nan 8.250 nan 0.000 0.468 7 I N 2.379 122.988 120.570 0.065 0.000 2.498 7 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 7 I C -0.611 175.602 176.117 0.159 0.000 1.032 7 I CA -0.694 60.658 61.300 0.087 0.000 1.073 7 I CB 1.921 39.949 38.000 0.045 0.000 1.251 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 Q N 5.417 125.373 119.800 0.261 0.000 2.304 8 Q HA 0.582 4.921 4.340 -0.001 0.000 0.270 8 Q C -1.395 174.883 176.000 0.463 0.000 1.035 8 Q CA -0.802 55.213 55.803 0.355 0.000 0.781 8 Q CB 3.475 32.442 28.738 0.381 0.000 1.261 8 Q HN 0.433 nan 8.270 nan 0.000 0.444 9 V N 3.285 123.443 119.914 0.407 0.000 2.459 9 V HA 0.673 4.793 4.120 -0.001 0.000 0.295 9 V C -0.834 175.587 176.094 0.544 0.000 1.029 9 V CA -0.718 61.782 62.300 0.333 0.000 0.874 9 V CB 0.212 32.187 31.823 0.255 0.000 0.985 9 V HN 0.772 nan 8.190 nan 0.000 0.438 10 Y N 1.363 121.793 120.300 0.217 0.000 2.741 10 Y HA 0.748 5.298 4.550 -0.001 0.000 0.339 10 Y C -0.395 175.559 175.900 0.091 0.000 1.226 10 Y CA -1.176 57.105 58.100 0.302 0.000 1.072 10 Y CB 0.868 39.465 38.460 0.228 0.000 1.331 10 Y HN 0.604 nan 8.280 nan 0.000 0.453 11 S N 0.812 116.711 115.700 0.332 0.000 2.608 11 S HA 0.455 4.924 4.470 -0.001 0.000 0.291 11 S C 0.750 175.495 174.600 0.241 0.000 1.146 11 S CA -0.495 57.813 58.200 0.181 0.000 1.043 11 S CB 2.199 65.613 63.200 0.356 0.000 1.037 11 S HN 1.038 nan 8.310 nan 0.000 0.520 12 R N 0.739 121.328 120.500 0.148 0.000 2.073 12 R HA -0.063 4.277 4.340 -0.001 0.000 0.234 12 R C 0.147 176.357 176.300 -0.151 0.000 1.134 12 R CA 1.255 57.347 56.100 -0.013 0.000 0.952 12 R CB -0.177 30.076 30.300 -0.078 0.000 0.850 12 R HN 0.784 nan 8.270 nan 0.000 0.433 13 H N -0.366 118.806 119.070 0.170 0.000 2.621 13 H HA 0.316 4.872 4.556 0.000 0.000 0.360 13 H C -2.338 173.085 175.328 0.159 0.000 1.163 13 H CA -2.656 53.471 56.048 0.132 0.000 1.194 13 H CB 1.435 31.255 29.762 0.097 0.000 1.649 13 H HN 0.039 nan 8.280 nan 0.000 0.532 14 P HA -0.039 nan 4.420 nan 0.000 0.260 14 P C -0.467 176.962 177.300 0.214 0.000 1.172 14 P CA 0.131 63.356 63.100 0.208 0.000 0.760 14 P CB 0.142 31.928 31.700 0.144 0.000 0.773 15 A N 4.222 127.204 122.820 0.271 0.000 2.520 15 A HA 0.113 4.433 4.320 -0.001 0.000 0.245 15 A C 0.217 177.890 177.584 0.148 0.000 1.072 15 A CA 0.276 52.475 52.037 0.270 0.000 0.761 15 A CB -0.246 19.050 19.000 0.494 0.000 1.004 15 A HN 0.556 nan 8.150 nan 0.000 0.499 16 E N 2.475 122.722 120.200 0.079 0.000 2.241 16 E HA 0.176 4.526 4.350 -0.001 0.000 0.263 16 E C -1.128 175.479 176.600 0.012 0.000 0.882 16 E CA -1.073 55.352 56.400 0.041 0.000 0.769 16 E CB 1.237 30.946 29.700 0.016 0.000 1.185 16 E HN 0.691 nan 8.360 nan 0.000 0.415 17 N N 1.288 120.006 118.700 0.031 0.000 2.412 17 N HA 0.046 4.785 4.740 -0.001 0.000 0.258 17 N C 1.089 176.592 175.510 -0.011 0.000 1.236 17 N CA 1.454 54.517 53.050 0.022 0.000 0.882 17 N CB 0.892 39.404 38.487 0.041 0.000 1.066 17 N HN 0.939 nan 8.380 nan 0.000 0.465 18 G N 1.140 109.920 108.800 -0.034 0.000 2.176 18 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.253 18 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.253 18 G C -0.090 174.767 174.900 -0.072 0.000 0.979 18 G CA 0.158 45.232 45.100 -0.044 0.000 0.641 18 G HN 0.554 nan 8.290 nan 0.000 0.530 19 K N 1.025 121.366 120.400 -0.098 0.000 2.221 19 K HA 0.584 4.903 4.320 -0.001 0.000 0.258 19 K C 0.285 176.777 176.600 -0.180 0.000 0.944 19 K CA -0.494 55.725 56.287 -0.114 0.000 0.823 19 K CB 1.684 34.133 32.500 -0.085 0.000 1.113 19 K HN 0.127 nan 8.250 nan 0.000 0.431 20 S N 2.221 117.822 115.700 -0.166 0.000 2.554 20 S HA -0.023 4.447 4.470 -0.001 0.000 0.290 20 S C 0.140 174.625 174.600 -0.192 0.000 1.309 20 S CA 0.100 58.182 58.200 -0.198 0.000 1.047 20 S CB 0.017 63.132 63.200 -0.140 0.000 0.828 20 S HN 0.634 nan 8.310 nan 0.000 0.509 21 N N -0.260 118.304 118.700 -0.227 0.000 3.261 21 N HA 0.437 5.177 4.740 -0.001 0.000 0.248 21 N C -2.160 173.369 175.510 0.032 0.000 1.498 21 N CA -0.594 52.444 53.050 -0.020 0.000 0.884 21 N CB 0.685 39.090 38.487 -0.137 0.000 1.428 21 N HN 0.387 nan 8.380 nan 0.000 0.517 22 F N 0.850 120.949 119.950 0.247 0.000 2.520 22 F HA 0.516 5.043 4.527 -0.002 0.000 0.322 22 F C 0.070 175.902 175.800 0.055 0.000 1.103 22 F CA -0.766 57.349 58.000 0.192 0.000 0.926 22 F CB 1.519 40.553 39.000 0.057 0.000 1.154 22 F HN 0.240 nan 8.300 nan 0.000 0.453 23 L N 5.105 126.212 121.223 -0.193 0.000 2.260 23 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 23 L C -0.800 175.859 176.870 -0.353 0.000 1.057 23 L CA -0.181 54.206 54.840 -0.754 0.000 0.811 23 L CB -0.016 41.151 42.059 -1.488 0.000 1.184 23 L HN 0.433 nan 8.230 nan 0.000 0.429 24 N N 3.797 122.232 118.700 -0.442 0.000 2.405 24 N HA 0.371 5.110 4.740 -0.001 0.000 0.299 24 N C -1.262 174.029 175.510 -0.365 0.000 1.075 24 N CA -0.326 52.480 53.050 -0.407 0.000 0.884 24 N CB 1.791 39.786 38.487 -0.820 0.000 1.194 24 N HN 0.606 nan 8.380 nan 0.000 0.491 25 c N 3.721 122.285 118.600 -0.059 0.000 2.316 25 c HA 0.393 4.962 4.570 -0.001 0.000 0.324 25 c C -0.921 173.340 174.090 0.286 0.000 1.226 25 c CA -0.791 55.584 56.329 0.078 0.000 1.450 25 c CB -1.365 41.171 42.510 0.042 0.000 2.123 25 c HN 0.666 nan 8.230 nan 0.000 0.454 26 Y N 6.812 127.255 120.300 0.239 0.000 2.404 26 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 26 Y C 0.054 176.120 175.900 0.277 0.000 0.970 26 Y CA -0.484 57.807 58.100 0.319 0.000 1.180 26 Y CB 1.055 39.765 38.460 0.417 0.000 1.138 26 Y HN 0.665 nan 8.280 nan 0.000 0.510 27 V N 3.762 123.657 119.914 -0.031 0.000 2.435 27 V HA 0.914 5.034 4.120 -0.001 0.000 0.290 27 V C -0.429 175.650 176.094 -0.024 0.000 1.030 27 V CA -0.247 62.022 62.300 -0.052 0.000 0.881 27 V CB 0.840 32.608 31.823 -0.093 0.000 0.983 27 V HN 0.816 nan 8.190 nan 0.000 0.445 28 S N 1.911 117.646 115.700 0.059 0.000 2.607 28 S HA 0.830 5.299 4.470 -0.001 0.000 0.273 28 S C 0.613 175.353 174.600 0.233 0.000 1.148 28 S CA -0.058 58.205 58.200 0.106 0.000 0.833 28 S CB 1.253 64.350 63.200 -0.173 0.000 1.130 28 S HN 2.641 nan 8.310 nan 0.000 0.470 29 G N 0.505 109.387 108.800 0.136 0.000 2.179 29 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.257 29 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.257 29 G C -0.233 174.760 174.900 0.155 0.000 1.010 29 G CA 0.748 45.913 45.100 0.110 0.000 0.736 29 G HN 1.617 nan 8.290 nan 0.000 0.513 30 F N -1.298 118.717 119.950 0.107 0.000 2.450 30 F HA 0.926 5.453 4.527 -0.001 0.000 0.328 30 F C 0.125 176.123 175.800 0.330 0.000 1.068 30 F CA -1.887 56.152 58.000 0.066 0.000 1.007 30 F CB 1.485 40.358 39.000 -0.212 0.000 1.251 30 F HN 0.215 nan 8.300 nan 0.000 0.492 31 H N 0.713 120.058 119.070 0.458 0.000 3.153 31 H HA 0.259 4.815 4.556 -0.001 0.000 0.323 31 H C -3.050 172.581 175.328 0.506 0.000 1.096 31 H CA -1.241 55.096 56.048 0.480 0.000 1.385 31 H CB 2.812 32.721 29.762 0.246 0.000 2.027 31 H HN 0.479 nan 8.280 nan 0.000 0.499 32 P HA 0.019 nan 4.420 nan 0.000 0.288 32 P C 0.693 178.086 177.300 0.155 0.000 1.291 32 P CA 0.015 63.203 63.100 0.146 0.000 0.766 32 P CB 0.785 32.534 31.700 0.081 0.000 1.242 33 S N -2.452 113.068 115.700 -0.300 0.000 2.470 33 S HA -0.045 4.425 4.470 -0.001 0.000 0.225 33 S C 0.193 174.767 174.600 -0.043 0.000 1.006 33 S CA 0.182 58.077 58.200 -0.508 0.000 0.934 33 S CB -1.199 61.257 63.200 -1.239 0.000 0.778 33 S HN 0.354 nan 8.310 nan 0.000 0.517 34 D N 1.685 122.049 120.400 -0.060 0.000 2.451 34 D HA 0.469 5.108 4.640 -0.001 0.000 0.254 34 D C -0.468 175.829 176.300 -0.006 0.000 1.204 34 D CA 0.678 54.644 54.000 -0.056 0.000 0.896 34 D CB 0.288 41.030 40.800 -0.096 0.000 1.136 34 D HN 0.416 nan 8.370 nan 0.000 0.499 35 I N 0.851 121.397 120.570 -0.039 0.000 2.908 35 I HA 0.243 4.413 4.170 -0.001 0.000 0.300 35 I C -1.625 174.415 176.117 -0.129 0.000 1.385 35 I CA -0.815 60.431 61.300 -0.089 0.000 1.004 35 I CB 2.082 39.908 38.000 -0.289 0.000 1.309 35 I HN 0.240 nan 8.210 nan 0.000 0.449 36 E N 5.765 125.869 120.200 -0.161 0.000 2.191 36 E HA 0.632 4.981 4.350 -0.001 0.000 0.263 36 E C -2.052 174.376 176.600 -0.286 0.000 0.881 36 E CA -0.582 55.711 56.400 -0.178 0.000 0.757 36 E CB 1.983 31.611 29.700 -0.120 0.000 1.147 36 E HN 0.386 nan 8.360 nan 0.000 0.414 37 V N 4.628 124.274 119.914 -0.448 0.000 2.525 37 V HA 0.381 4.500 4.120 -0.001 0.000 0.299 37 V C -0.840 174.959 176.094 -0.491 0.000 1.034 37 V CA -0.887 61.032 62.300 -0.635 0.000 0.863 37 V CB 1.878 32.917 31.823 -1.306 0.000 0.999 37 V HN 0.730 nan 8.190 nan 0.000 0.423 38 D N 3.881 124.110 120.400 -0.284 0.000 2.481 38 D HA 0.604 5.244 4.640 -0.001 0.000 0.244 38 D C -0.662 175.569 176.300 -0.114 0.000 1.057 38 D CA -0.299 53.606 54.000 -0.160 0.000 0.848 38 D CB 2.830 43.571 40.800 -0.098 0.000 1.388 38 D HN 0.308 nan 8.370 nan 0.000 0.475 39 L N 1.865 123.048 121.223 -0.067 0.000 2.307 39 L HA 0.500 4.840 4.340 -0.001 0.000 0.282 39 L C -0.314 176.555 176.870 -0.002 0.000 1.051 39 L CA -0.660 54.157 54.840 -0.038 0.000 0.804 39 L CB 1.027 43.056 42.059 -0.049 0.000 1.197 39 L HN 0.118 nan 8.230 nan 0.000 0.431 40 L N 3.591 124.830 121.223 0.028 0.000 2.362 40 L HA 0.548 4.888 4.340 -0.001 0.000 0.271 40 L C -0.427 176.461 176.870 0.031 0.000 1.002 40 L CA -0.678 54.176 54.840 0.023 0.000 0.818 40 L CB 2.153 44.214 42.059 0.004 0.000 1.298 40 L HN 0.502 nan 8.230 nan 0.000 0.420 41 K N 3.195 123.566 120.400 -0.048 0.000 2.425 41 K HA 0.286 4.606 4.320 -0.001 0.000 0.259 41 K C -0.409 176.069 176.600 -0.203 0.000 0.978 41 K CA -0.473 55.657 56.287 -0.261 0.000 0.883 41 K CB 0.641 33.053 32.500 -0.147 0.000 1.110 41 K HN 0.630 nan 8.250 nan 0.000 0.436 42 N N 3.344 121.902 118.700 -0.236 0.000 2.716 42 N HA -0.226 4.513 4.740 -0.001 0.000 0.250 42 N C 0.548 176.017 175.510 -0.069 0.000 1.033 42 N CA 1.549 54.523 53.050 -0.126 0.000 0.727 42 N CB -1.195 37.226 38.487 -0.111 0.000 0.950 42 N HN 1.114 nan 8.380 nan 0.000 0.541 43 G N -1.283 107.484 108.800 -0.055 0.000 2.241 43 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.244 43 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.244 43 G C -0.172 174.712 174.900 -0.026 0.000 0.998 43 G CA 0.573 45.655 45.100 -0.030 0.000 0.621 43 G HN 0.557 nan 8.290 nan 0.000 0.519 44 E N 0.304 120.485 120.200 -0.032 0.000 2.214 44 E HA 0.511 4.861 4.350 -0.001 0.000 0.274 44 E C 0.302 176.893 176.600 -0.014 0.000 0.977 44 E CA -0.965 55.423 56.400 -0.021 0.000 0.827 44 E CB 1.492 31.180 29.700 -0.019 0.000 1.130 44 E HN 0.312 nan 8.360 nan 0.000 0.394 45 R N 3.070 123.564 120.500 -0.011 0.000 2.401 45 R HA 0.122 4.462 4.340 -0.001 0.000 0.299 45 R C -0.379 175.923 176.300 0.003 0.000 1.064 45 R CA -0.181 55.914 56.100 -0.008 0.000 1.000 45 R CB 0.217 30.510 30.300 -0.013 0.000 0.973 45 R HN 0.515 nan 8.270 nan 0.000 0.438 46 I N 5.022 125.599 120.570 0.012 0.000 2.471 46 I HA -0.037 4.133 4.170 -0.001 0.000 0.286 46 I C 1.151 177.277 176.117 0.014 0.000 1.079 46 I CA 0.214 61.528 61.300 0.023 0.000 1.398 46 I CB 1.376 39.398 38.000 0.036 0.000 1.403 46 I HN 0.759 nan 8.210 nan 0.000 0.530 47 E N 4.847 125.056 120.200 0.015 0.000 2.086 47 E HA -0.024 4.325 4.350 -0.001 0.000 0.190 47 E C 0.158 176.764 176.600 0.010 0.000 0.975 47 E CA 0.767 57.174 56.400 0.011 0.000 0.813 47 E CB 0.194 29.900 29.700 0.010 0.000 0.768 47 E HN 0.461 nan 8.360 nan 0.000 0.457 48 K N 1.929 122.334 120.400 0.009 0.000 2.229 48 K HA 0.268 4.588 4.320 -0.001 0.000 0.247 48 K C -1.067 175.528 176.600 -0.008 0.000 1.117 48 K CA -0.068 56.220 56.287 0.002 0.000 1.036 48 K CB 1.185 33.689 32.500 0.007 0.000 1.654 48 K HN -0.107 nan 8.250 nan 0.000 0.405 49 V N 2.476 122.380 119.914 -0.016 0.000 2.540 49 V HA 0.240 4.360 4.120 -0.001 0.000 0.302 49 V C -0.113 175.911 176.094 -0.117 0.000 1.035 49 V CA -0.868 61.408 62.300 -0.041 0.000 0.873 49 V CB 2.011 33.856 31.823 0.036 0.000 0.992 49 V HN 0.572 nan 8.190 nan 0.000 0.428 50 E N 2.605 122.584 120.200 -0.368 0.000 2.243 50 E HA 0.710 5.060 4.350 -0.001 0.000 0.260 50 E C -1.274 174.885 176.600 -0.736 0.000 0.985 50 E CA -0.801 55.260 56.400 -0.566 0.000 0.858 50 E CB 2.077 31.390 29.700 -0.645 0.000 1.210 50 E HN 0.956 nan 8.360 nan 0.000 0.411 51 H N -2.352 116.360 119.070 -0.596 0.000 2.928 51 H HA 0.486 5.042 4.556 -0.000 0.000 0.371 51 H C -0.583 174.614 175.328 -0.219 0.000 1.186 51 H CA -1.084 54.588 56.048 -0.628 0.000 1.134 51 H CB 0.897 29.909 29.762 -1.251 0.000 1.824 51 H HN 0.438 nan 8.280 nan 0.000 0.554 52 S N 0.317 116.077 115.700 0.101 0.000 2.626 52 S HA 0.113 4.582 4.470 -0.001 0.000 0.257 52 S C -0.296 174.389 174.600 0.142 0.000 1.288 52 S CA -0.758 57.531 58.200 0.149 0.000 0.980 52 S CB 0.329 63.652 63.200 0.206 0.000 0.975 52 S HN 0.692 nan 8.310 nan 0.000 0.577 53 D N 0.968 121.424 120.400 0.093 0.000 2.312 53 D HA 0.225 4.864 4.640 -0.001 0.000 0.252 53 D C -0.017 176.309 176.300 0.044 0.000 1.150 53 D CA -0.374 53.669 54.000 0.071 0.000 0.870 53 D CB 0.738 41.560 40.800 0.036 0.000 1.153 53 D HN 0.465 nan 8.370 nan 0.000 0.457 54 L N 2.468 123.721 121.223 0.050 0.000 2.628 54 L HA 0.004 4.343 4.340 -0.001 0.000 0.274 54 L C 0.196 177.061 176.870 -0.009 0.000 1.209 54 L CA 1.071 55.923 54.840 0.019 0.000 0.930 54 L CB 0.001 42.070 42.059 0.017 0.000 1.183 54 L HN 0.277 nan 8.230 nan 0.000 0.492 55 S N 3.854 119.451 115.700 -0.173 0.000 2.794 55 S HA 0.909 5.378 4.470 -0.001 0.000 0.299 55 S C -1.075 173.301 174.600 -0.373 0.000 1.179 55 S CA -0.346 57.639 58.200 -0.357 0.000 0.838 55 S CB 0.915 63.798 63.200 -0.528 0.000 1.206 55 S HN 0.579 nan 8.310 nan 0.000 0.523 56 F N -0.870 118.887 119.950 -0.322 0.000 2.711 56 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 56 F C -0.224 175.610 175.800 0.056 0.000 1.141 56 F CA -0.977 56.895 58.000 -0.215 0.000 0.941 56 F CB 0.729 39.495 39.000 -0.391 0.000 1.349 56 F HN 0.414 nan 8.300 nan 0.000 0.464 57 S N 0.126 116.006 115.700 0.301 0.000 2.666 57 S HA 0.273 4.742 4.470 -0.001 0.000 0.279 57 S C 0.893 175.473 174.600 -0.033 0.000 1.149 57 S CA -0.510 57.772 58.200 0.138 0.000 1.020 57 S CB 1.191 64.451 63.200 0.101 0.000 1.127 57 S HN 0.751 nan 8.310 nan 0.000 0.537 58 K N 1.692 122.018 120.400 -0.124 0.000 2.103 58 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 58 K C 0.964 177.312 176.600 -0.419 0.000 1.048 58 K CA 1.913 58.042 56.287 -0.264 0.000 0.930 58 K CB -0.506 31.895 32.500 -0.166 0.000 0.716 58 K HN 0.662 nan 8.250 nan 0.000 0.444 59 D N -2.199 118.060 120.400 -0.235 0.000 2.319 59 D HA -0.080 4.560 4.640 -0.001 0.000 0.230 59 D C -0.120 176.149 176.300 -0.051 0.000 1.094 59 D CA -0.009 53.896 54.000 -0.158 0.000 0.856 59 D CB -0.567 40.217 40.800 -0.028 0.000 0.915 59 D HN 0.468 nan 8.370 nan 0.000 0.517 60 W N 0.109 121.374 121.300 -0.059 0.000 1.828 60 W HA -0.281 4.378 4.660 -0.001 0.000 0.253 60 W C 0.330 176.617 176.519 -0.386 0.000 1.019 60 W CA 0.478 57.658 57.345 -0.275 0.000 0.447 60 W CB -2.425 26.836 29.460 -0.331 0.000 2.033 60 W HN 0.185 nan 8.180 nan 0.000 1.268 61 S N 0.660 116.341 115.700 -0.032 0.000 2.580 61 S HA 0.621 5.090 4.470 -0.001 0.000 0.274 61 S C -0.215 174.242 174.600 -0.239 0.000 1.329 61 S CA -0.651 57.490 58.200 -0.098 0.000 1.036 61 S CB 0.900 64.113 63.200 0.021 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.506 121.256 119.950 -0.333 0.000 2.370 62 F HA 0.551 5.078 4.527 -0.001 0.000 0.324 62 F C 0.236 175.701 175.800 -0.558 0.000 1.116 62 F CA -0.645 57.020 58.000 -0.557 0.000 1.123 62 F CB 0.754 39.168 39.000 -0.978 0.000 1.238 62 F HN 0.749 nan 8.300 nan 0.000 0.536 63 Y N -0.428 119.855 120.300 -0.028 0.000 2.534 63 Y HA 0.835 5.384 4.550 -0.001 0.000 0.345 63 Y C -1.960 174.085 175.900 0.240 0.000 1.031 63 Y CA -1.702 56.446 58.100 0.080 0.000 1.022 63 Y CB 1.162 39.647 38.460 0.042 0.000 1.292 63 Y HN 0.447 nan 8.280 nan 0.000 0.459 64 L N 3.648 125.139 121.223 0.447 0.000 2.409 64 L HA 0.536 4.876 4.340 -0.001 0.000 0.262 64 L C -1.596 175.552 176.870 0.463 0.000 0.992 64 L CA -1.133 53.937 54.840 0.383 0.000 0.817 64 L CB 2.553 44.817 42.059 0.341 0.000 1.350 64 L HN 0.729 nan 8.230 nan 0.000 0.411 65 L N 2.376 123.857 121.223 0.429 0.000 2.298 65 L HA 0.512 4.852 4.340 -0.001 0.000 0.284 65 L C -1.250 175.802 176.870 0.303 0.000 1.013 65 L CA 0.047 55.172 54.840 0.475 0.000 0.824 65 L CB 0.723 43.046 42.059 0.439 0.000 1.221 65 L HN 0.251 nan 8.230 nan 0.000 0.418 66 Y N 5.435 125.882 120.300 0.244 0.000 2.334 66 Y HA 0.604 5.154 4.550 -0.001 0.000 0.328 66 Y C -0.447 175.532 175.900 0.133 0.000 1.130 66 Y CA -0.057 58.111 58.100 0.113 0.000 1.163 66 Y CB 1.306 39.787 38.460 0.034 0.000 1.207 66 Y HN 0.603 nan 8.280 nan 0.000 0.471 67 Y N -1.132 119.253 120.300 0.142 0.000 2.624 67 Y HA 0.745 5.294 4.550 -0.001 0.000 0.334 67 Y C -1.043 174.930 175.900 0.122 0.000 1.155 67 Y CA -1.172 56.978 58.100 0.083 0.000 1.046 67 Y CB 1.857 40.355 38.460 0.063 0.000 1.316 67 Y HN 0.552 nan 8.280 nan 0.000 0.457 68 T N 0.764 115.506 114.554 0.314 0.000 2.942 68 T HA 0.283 4.633 4.350 -0.001 0.000 0.327 68 T C -1.672 173.059 174.700 0.051 0.000 1.360 68 T CA -0.737 61.467 62.100 0.172 0.000 1.055 68 T CB 1.512 70.382 68.868 0.002 0.000 1.261 68 T HN 0.813 nan 8.240 nan 0.000 0.485 69 E N 2.175 122.279 120.200 -0.160 0.000 2.392 69 E HA 0.502 4.852 4.350 -0.001 0.000 0.264 69 E C -0.649 175.900 176.600 -0.085 0.000 1.024 69 E CA -0.046 56.075 56.400 -0.465 0.000 0.903 69 E CB 0.509 29.944 29.700 -0.442 0.000 0.963 69 E HN 0.440 nan 8.360 nan 0.000 0.432 70 F N -1.350 118.369 119.950 -0.386 0.000 2.741 70 F HA 0.412 4.939 4.527 0.000 0.000 0.311 70 F C -1.381 174.276 175.800 -0.238 0.000 1.149 70 F CA -1.192 56.635 58.000 -0.288 0.000 0.930 70 F CB 1.125 39.871 39.000 -0.424 0.000 1.312 70 F HN 0.076 nan 8.300 nan 0.000 0.450 71 T N 3.705 117.979 114.554 -0.467 0.000 2.842 71 T HA 0.513 4.863 4.350 -0.001 0.000 0.308 71 T C -2.811 171.596 174.700 -0.488 0.000 1.041 71 T CA -1.162 60.630 62.100 -0.513 0.000 0.964 71 T CB 1.195 69.937 68.868 -0.211 0.000 0.972 71 T HN 0.371 nan 8.240 nan 0.000 0.460 72 P HA 0.259 nan 4.420 nan 0.000 0.267 72 P C -0.085 177.242 177.300 0.045 0.000 1.200 72 P CA 0.026 63.011 63.100 -0.192 0.000 0.772 72 P CB 0.595 32.257 31.700 -0.064 0.000 0.855 73 T N -0.383 114.301 114.554 0.217 0.000 2.838 73 T HA 0.158 4.508 4.350 -0.001 0.000 0.292 73 T C 0.931 175.734 174.700 0.173 0.000 1.113 73 T CA -0.515 61.677 62.100 0.153 0.000 1.008 73 T CB 1.269 70.218 68.868 0.135 0.000 1.259 73 T HN 0.456 nan 8.240 nan 0.000 0.520 74 E N 0.160 120.426 120.200 0.110 0.000 2.072 74 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 74 E C 1.583 178.238 176.600 0.093 0.000 0.982 74 E CA 1.018 57.471 56.400 0.089 0.000 0.803 74 E CB 0.110 29.842 29.700 0.054 0.000 0.755 74 E HN 0.446 nan 8.360 nan 0.000 0.453 75 K N 0.090 120.542 120.400 0.087 0.000 2.323 75 K HA 0.076 4.395 4.320 -0.001 0.000 0.197 75 K C -0.114 176.527 176.600 0.069 0.000 1.043 75 K CA 0.087 56.413 56.287 0.064 0.000 0.997 75 K CB 0.080 32.605 32.500 0.041 0.000 0.807 75 K HN -0.035 nan 8.250 nan 0.000 0.497 76 D N 3.106 123.571 120.400 0.109 0.000 2.390 76 D HA 0.120 4.760 4.640 -0.001 0.000 0.249 76 D C -0.499 175.847 176.300 0.078 0.000 1.144 76 D CA 0.276 54.303 54.000 0.045 0.000 0.880 76 D CB 0.974 41.824 40.800 0.084 0.000 1.182 76 D HN 0.132 nan 8.370 nan 0.000 0.451 77 E N 1.642 121.793 120.200 -0.082 0.000 2.179 77 E HA 0.374 4.724 4.350 -0.001 0.000 0.275 77 E C -0.764 175.742 176.600 -0.157 0.000 0.945 77 E CA -0.654 55.763 56.400 0.028 0.000 0.792 77 E CB 1.399 31.114 29.700 0.025 0.000 1.125 77 E HN 0.348 nan 8.360 nan 0.000 0.397 78 Y N 0.529 121.005 120.300 0.292 0.000 2.524 78 Y HA 0.720 5.270 4.550 -0.001 0.000 0.344 78 Y C 0.076 176.080 175.900 0.173 0.000 1.012 78 Y CA -0.769 57.432 58.100 0.168 0.000 1.068 78 Y CB 2.258 40.729 38.460 0.018 0.000 1.249 78 Y HN 0.620 nan 8.280 nan 0.000 0.468 79 A N 0.330 123.283 122.820 0.221 0.000 2.599 79 A HA 0.670 4.990 4.320 -0.001 0.000 0.290 79 A C -1.942 175.686 177.584 0.073 0.000 1.101 79 A CA -0.737 51.390 52.037 0.150 0.000 0.674 79 A CB 1.156 20.214 19.000 0.097 0.000 1.277 79 A HN 0.833 nan 8.150 nan 0.000 0.419 80 c N 0.855 119.486 118.600 0.051 0.000 2.340 80 c HA 0.811 5.381 4.570 -0.001 0.000 0.323 80 c C -0.041 174.034 174.090 -0.026 0.000 1.260 80 c CA -0.475 55.851 56.329 -0.005 0.000 1.464 80 c CB 0.194 42.704 42.510 0.000 0.000 2.156 80 c HN 0.882 nan 8.230 nan 0.000 0.476 81 R N 5.038 125.500 120.500 -0.063 0.000 2.295 81 R HA 0.745 5.085 4.340 -0.001 0.000 0.324 81 R C -1.561 174.668 176.300 -0.119 0.000 0.968 81 R CA -0.284 55.775 56.100 -0.070 0.000 0.837 81 R CB 1.151 31.416 30.300 -0.057 0.000 1.133 81 R HN 0.661 nan 8.270 nan 0.000 0.450 82 V N 4.384 124.234 119.914 -0.107 0.000 2.555 82 V HA 0.404 4.524 4.120 -0.001 0.000 0.302 82 V C -0.573 175.461 176.094 -0.099 0.000 1.038 82 V CA -0.941 61.273 62.300 -0.144 0.000 0.887 82 V CB 1.834 33.562 31.823 -0.158 0.000 0.991 82 V HN 0.745 nan 8.190 nan 0.000 0.434 83 N N 2.286 120.924 118.700 -0.103 0.000 2.238 83 N HA 0.551 5.290 4.740 -0.001 0.000 0.302 83 N C -1.300 174.207 175.510 -0.005 0.000 1.072 83 N CA -0.423 52.597 53.050 -0.050 0.000 0.792 83 N CB 1.814 40.268 38.487 -0.055 0.000 1.425 83 N HN 0.919 nan 8.380 nan 0.000 0.478 84 H N 0.864 119.875 119.070 -0.098 0.000 3.014 84 H HA 0.171 4.727 4.556 -0.001 0.000 0.337 84 H C 0.612 175.920 175.328 -0.033 0.000 1.320 84 H CA -0.370 55.628 56.048 -0.083 0.000 1.128 84 H CB 1.347 31.048 29.762 -0.102 0.000 1.862 84 H HN 0.234 nan 8.280 nan 0.000 0.536 85 V N 0.296 119.926 119.914 -0.474 0.000 2.490 85 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 85 V C 1.962 178.053 176.094 -0.005 0.000 1.061 85 V CA 2.327 64.502 62.300 -0.208 0.000 1.064 85 V CB -1.579 30.103 31.823 -0.235 0.000 0.670 85 V HN 0.803 nan 8.190 nan 0.000 0.461 86 T N -1.647 113.018 114.554 0.185 0.000 3.163 86 T HA 0.241 4.590 4.350 -0.001 0.000 0.260 86 T C 0.455 175.229 174.700 0.123 0.000 1.156 86 T CA 0.313 62.530 62.100 0.195 0.000 1.072 86 T CB -0.756 68.280 68.868 0.281 0.000 0.937 86 T HN 0.470 nan 8.240 nan 0.000 0.528 87 L N 1.996 123.278 121.223 0.098 0.000 2.313 87 L HA 0.406 4.746 4.340 -0.001 0.000 0.283 87 L C 1.502 178.388 176.870 0.027 0.000 1.013 87 L CA -0.747 54.127 54.840 0.055 0.000 0.816 87 L CB 1.945 44.033 42.059 0.048 0.000 1.236 87 L HN 0.159 nan 8.230 nan 0.000 0.419 88 S N 1.796 117.508 115.700 0.020 0.000 2.402 88 S HA -0.092 4.377 4.470 -0.001 0.000 0.229 88 S C 0.455 175.057 174.600 0.003 0.000 1.021 88 S CA 0.366 58.572 58.200 0.010 0.000 0.974 88 S CB -0.152 63.054 63.200 0.011 0.000 0.800 88 S HN 0.747 nan 8.310 nan 0.000 0.484 89 Q N -0.198 119.604 119.800 0.004 0.000 2.456 89 Q HA 0.650 4.989 4.340 -0.001 0.000 0.284 89 Q C -3.485 172.511 176.000 -0.005 0.000 1.061 89 Q CA -2.710 53.092 55.803 -0.003 0.000 0.799 89 Q CB 0.807 29.543 28.738 -0.002 0.000 1.445 89 Q HN -0.085 nan 8.270 nan 0.000 0.411 90 P HA 0.003 nan 4.420 nan 0.000 0.263 90 P C -1.106 176.184 177.300 -0.018 0.000 1.195 90 P CA -0.026 63.060 63.100 -0.023 0.000 0.762 90 P CB 0.402 32.084 31.700 -0.031 0.000 0.799 91 K N 4.237 124.625 120.400 -0.020 0.000 2.276 91 K HA 0.341 4.660 4.320 -0.001 0.000 0.283 91 K C -0.681 175.910 176.600 -0.014 0.000 1.044 91 K CA 0.058 56.337 56.287 -0.012 0.000 0.944 91 K CB -0.099 32.394 32.500 -0.011 0.000 1.012 91 K HN 0.351 nan 8.250 nan 0.000 0.472 92 I N 4.982 125.551 120.570 -0.000 0.000 2.362 92 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 92 I C -0.933 175.200 176.117 0.027 0.000 0.994 92 I CA -1.238 60.067 61.300 0.008 0.000 1.158 92 I CB 1.884 39.889 38.000 0.009 0.000 1.315 92 I HN 0.240 nan 8.210 nan 0.000 0.451 93 V N 6.540 126.479 119.914 0.042 0.000 2.378 93 V HA 0.298 4.418 4.120 -0.001 0.000 0.288 93 V C 0.081 176.238 176.094 0.105 0.000 1.016 93 V CA -0.984 61.358 62.300 0.070 0.000 0.840 93 V CB 1.493 33.365 31.823 0.082 0.000 0.994 93 V HN 0.636 nan 8.190 nan 0.000 0.431 94 K N 3.298 123.762 120.400 0.106 0.000 2.350 94 K HA 0.125 4.445 4.320 -0.001 0.000 0.279 94 K C -0.395 176.337 176.600 0.219 0.000 1.027 94 K CA -0.325 56.049 56.287 0.144 0.000 0.969 94 K CB 0.914 33.470 32.500 0.093 0.000 0.954 94 K HN 0.689 nan 8.250 nan 0.000 0.474 95 W N 4.514 125.870 121.300 0.094 0.000 2.303 95 W HA 0.019 4.678 4.660 -0.001 0.000 0.318 95 W C -0.452 176.139 176.519 0.120 0.000 1.362 95 W CA -0.075 57.338 57.345 0.113 0.000 1.234 95 W CB 0.371 29.910 29.460 0.130 0.000 1.248 95 W HN 0.428 nan 8.180 nan 0.000 0.546 96 D N 6.127 126.305 120.400 -0.370 0.000 2.425 96 D HA 0.136 4.776 4.640 -0.001 0.000 0.240 96 D C 1.302 177.175 176.300 -0.712 0.000 1.080 96 D CA -0.537 53.165 54.000 -0.497 0.000 0.836 96 D CB 1.180 41.877 40.800 -0.171 0.000 1.125 96 D HN 0.692 nan 8.370 nan 0.000 0.525 97 R N 2.097 122.015 120.500 -0.969 0.000 2.341 97 R HA -0.045 4.295 4.340 -0.001 0.000 0.213 97 R C -0.323 175.897 176.300 -0.133 0.000 1.082 97 R CA 0.843 56.593 56.100 -0.583 0.000 1.017 97 R CB 0.123 30.132 30.300 -0.485 0.000 0.860 97 R HN 0.108 nan 8.270 nan 0.000 0.473 98 D N 0.106 120.419 120.400 -0.144 0.000 2.424 98 D HA 0.263 4.903 4.640 -0.001 0.000 0.220 98 D C 0.155 176.449 176.300 -0.010 0.000 1.150 98 D CA 0.314 54.286 54.000 -0.047 0.000 0.831 98 D CB 0.408 41.175 40.800 -0.056 0.000 0.981 98 D HN 0.256 nan 8.370 nan 0.000 0.500 99 M N 0.000 119.610 119.600 0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.054 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411