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 2x4o_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 0.000 176.308 176.300 0.014 0.000 1.140 0 M CA 0.000 55.302 55.300 0.004 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 I N 3.642 124.208 120.570 -0.006 0.000 2.683 1 I HA 0.013 4.150 4.170 -0.055 0.000 0.286 1 I C -0.315 175.844 176.117 0.071 0.000 1.175 1 I CA 0.841 62.137 61.300 -0.007 0.000 1.429 1 I CB 0.573 38.511 38.000 -0.103 0.000 1.371 1 I HN 0.618 nan 8.210 nan 0.000 0.569 2 Q N 6.923 126.783 119.800 0.100 0.000 2.271 2 Q HA 0.497 4.804 4.340 -0.055 0.000 0.268 2 Q C -1.248 174.865 176.000 0.188 0.000 1.021 2 Q CA -0.827 55.089 55.803 0.188 0.000 0.802 2 Q CB 2.807 31.639 28.738 0.156 0.000 1.282 2 Q HN 0.564 nan 8.270 nan 0.000 0.431 3 R N 0.962 121.622 120.500 0.266 0.000 2.599 3 R HA 0.513 4.820 4.340 -0.055 0.000 0.295 3 R C -0.754 175.649 176.300 0.171 0.000 0.963 3 R CA -0.736 55.480 56.100 0.192 0.000 0.883 3 R CB 2.003 32.403 30.300 0.168 0.000 1.171 3 R HN 0.406 nan 8.270 nan 0.000 0.450 4 T N 4.562 119.180 114.554 0.107 0.000 2.832 4 T HA 0.189 4.507 4.350 -0.055 0.000 0.296 4 T C -2.261 172.451 174.700 0.021 0.000 0.968 4 T CA -1.348 60.782 62.100 0.049 0.000 1.107 4 T CB 0.844 69.747 68.868 0.057 0.000 0.916 4 T HN 0.259 nan 8.240 nan 0.000 0.517 5 P HA 0.126 nan 4.420 nan 0.000 0.264 5 P C -0.483 176.823 177.300 0.009 0.000 1.193 5 P CA -0.195 62.893 63.100 -0.021 0.000 0.763 5 P CB 0.312 31.867 31.700 -0.243 0.000 0.810 6 K N 3.607 124.034 120.400 0.045 0.000 2.227 6 K HA 0.452 4.740 4.320 -0.055 0.000 0.280 6 K C -0.038 176.577 176.600 0.024 0.000 1.041 6 K CA -0.378 55.931 56.287 0.037 0.000 0.905 6 K CB 0.708 33.239 32.500 0.051 0.000 1.068 6 K HN 0.415 nan 8.250 nan 0.000 0.470 7 I N 3.005 123.600 120.570 0.043 0.000 2.378 7 I HA 0.188 4.325 4.170 -0.055 0.000 0.291 7 I C -0.274 175.927 176.117 0.140 0.000 0.992 7 I CA -0.746 60.593 61.300 0.066 0.000 1.154 7 I CB 1.476 39.498 38.000 0.035 0.000 1.315 7 I HN 0.414 nan 8.210 nan 0.000 0.448 8 Q N 5.448 125.392 119.800 0.240 0.000 2.353 8 Q HA 0.683 4.991 4.340 -0.055 0.000 0.268 8 Q C -1.332 174.943 176.000 0.457 0.000 1.045 8 Q CA -0.916 55.087 55.803 0.333 0.000 0.811 8 Q CB 3.528 32.465 28.738 0.333 0.000 1.305 8 Q HN 0.419 nan 8.270 nan 0.000 0.447 9 V N 3.088 123.267 119.914 0.442 0.000 2.540 9 V HA 0.678 4.766 4.120 -0.055 0.000 0.302 9 V C -1.051 175.369 176.094 0.544 0.000 1.035 9 V CA -0.768 61.741 62.300 0.349 0.000 0.873 9 V CB 0.632 32.617 31.823 0.270 0.000 0.992 9 V HN 0.809 nan 8.190 nan 0.000 0.428 10 Y N 1.384 121.730 120.300 0.077 0.000 2.687 10 Y HA 0.669 5.186 4.550 -0.055 0.000 0.338 10 Y C -0.378 175.474 175.900 -0.080 0.000 1.189 10 Y CA -1.115 57.089 58.100 0.173 0.000 1.097 10 Y CB 0.789 39.361 38.460 0.187 0.000 1.342 10 Y HN 0.570 nan 8.280 nan 0.000 0.461 11 S N 1.514 117.313 115.700 0.165 0.000 2.616 11 S HA 0.385 4.822 4.470 -0.055 0.000 0.277 11 S C 0.864 175.568 174.600 0.174 0.000 1.234 11 S CA -0.435 57.804 58.200 0.065 0.000 1.028 11 S CB 2.081 65.475 63.200 0.324 0.000 0.988 11 S HN 1.026 nan 8.310 nan 0.000 0.522 12 R N 1.048 121.610 120.500 0.104 0.000 2.083 12 R HA -0.085 4.223 4.340 -0.055 0.000 0.237 12 R C 0.203 176.412 176.300 -0.150 0.000 1.137 12 R CA 1.265 57.353 56.100 -0.019 0.000 0.951 12 R CB -0.194 30.068 30.300 -0.063 0.000 0.851 12 R HN 0.807 nan 8.270 nan 0.000 0.434 13 H N -0.312 118.861 119.070 0.172 0.000 2.616 13 H HA 0.326 4.850 4.556 -0.054 0.000 0.353 13 H C -2.317 173.116 175.328 0.174 0.000 1.170 13 H CA -2.632 53.502 56.048 0.142 0.000 1.212 13 H CB 1.270 31.098 29.762 0.109 0.000 1.653 13 H HN 0.055 nan 8.280 nan 0.000 0.537 14 P HA -0.034 nan 4.420 nan 0.000 0.263 14 P C -0.590 176.847 177.300 0.228 0.000 1.175 14 P CA 0.171 63.404 63.100 0.222 0.000 0.761 14 P CB 0.304 32.096 31.700 0.153 0.000 0.794 15 A N 3.835 126.818 122.820 0.271 0.000 2.450 15 A HA 0.275 4.562 4.320 -0.055 0.000 0.255 15 A C 0.073 177.744 177.584 0.145 0.000 1.096 15 A CA 0.038 52.238 52.037 0.271 0.000 0.778 15 A CB -0.046 19.237 19.000 0.472 0.000 1.031 15 A HN 0.562 nan 8.150 nan 0.000 0.494 16 E N 2.203 122.454 120.200 0.085 0.000 2.278 16 E HA 0.187 4.504 4.350 -0.055 0.000 0.272 16 E C -1.292 175.315 176.600 0.012 0.000 0.890 16 E CA -1.101 55.325 56.400 0.042 0.000 0.770 16 E CB 1.399 31.114 29.700 0.025 0.000 1.212 16 E HN 0.658 nan 8.360 nan 0.000 0.415 17 N N 1.133 119.844 118.700 0.020 0.000 2.447 17 N HA 0.135 4.842 4.740 -0.055 0.000 0.263 17 N C 0.981 176.483 175.510 -0.014 0.000 1.226 17 N CA 1.325 54.382 53.050 0.011 0.000 0.906 17 N CB 1.080 39.582 38.487 0.025 0.000 1.060 17 N HN 0.932 nan 8.380 nan 0.000 0.468 18 G N 1.459 110.238 108.800 -0.035 0.000 2.176 18 G HA2 -0.274 3.653 3.960 -0.055 0.000 0.253 18 G HA3 -0.274 3.653 3.960 -0.055 0.000 0.253 18 G C -0.176 174.684 174.900 -0.066 0.000 0.979 18 G CA -0.053 45.022 45.100 -0.043 0.000 0.641 18 G HN 0.541 nan 8.290 nan 0.000 0.530 19 K N 1.549 121.896 120.400 -0.089 0.000 2.274 19 K HA 0.548 4.835 4.320 -0.055 0.000 0.262 19 K C 0.650 177.152 176.600 -0.164 0.000 0.961 19 K CA 0.047 56.274 56.287 -0.100 0.000 0.833 19 K CB 1.744 34.202 32.500 -0.070 0.000 1.102 19 K HN 0.419 nan 8.250 nan 0.000 0.436 20 S N 2.665 118.275 115.700 -0.149 0.000 2.563 20 S HA 0.103 4.540 4.470 -0.055 0.000 0.284 20 S C 0.163 174.671 174.600 -0.155 0.000 1.331 20 S CA -0.316 57.774 58.200 -0.184 0.000 1.047 20 S CB 0.574 63.696 63.200 -0.130 0.000 0.859 20 S HN 0.739 nan 8.310 nan 0.000 0.514 21 N N -0.248 118.350 118.700 -0.169 0.000 3.378 21 N HA 0.485 5.192 4.740 -0.055 0.000 0.294 21 N C -2.192 173.411 175.510 0.154 0.000 1.544 21 N CA -0.779 52.314 53.050 0.071 0.000 0.872 21 N CB 0.850 39.345 38.487 0.013 0.000 1.670 21 N HN 0.612 nan 8.380 nan 0.000 0.551 22 F N 0.964 121.102 119.950 0.313 0.000 2.507 22 F HA 0.492 4.987 4.527 -0.054 0.000 0.325 22 F C -0.036 175.696 175.800 -0.114 0.000 1.116 22 F CA -0.808 57.293 58.000 0.169 0.000 0.930 22 F CB 1.624 40.652 39.000 0.047 0.000 1.146 22 F HN 0.231 nan 8.300 nan 0.000 0.447 23 L N 5.110 126.017 121.223 -0.527 0.000 2.265 23 L HA 0.474 4.781 4.340 -0.055 0.000 0.288 23 L C -0.808 175.755 176.870 -0.510 0.000 1.058 23 L CA -0.099 54.110 54.840 -1.052 0.000 0.809 23 L CB 0.111 41.069 42.059 -1.835 0.000 1.179 23 L HN 0.456 nan 8.230 nan 0.000 0.429 24 N N 3.493 121.839 118.700 -0.590 0.000 2.370 24 N HA 0.453 5.160 4.740 -0.055 0.000 0.303 24 N C -1.421 173.844 175.510 -0.409 0.000 1.103 24 N CA -0.352 52.400 53.050 -0.498 0.000 0.848 24 N CB 1.845 39.758 38.487 -0.957 0.000 1.235 24 N HN 0.640 nan 8.380 nan 0.000 0.496 25 c N 3.378 121.928 118.600 -0.083 0.000 2.407 25 c HA 0.414 4.951 4.570 -0.055 0.000 0.328 25 c C -1.142 173.120 174.090 0.286 0.000 1.137 25 c CA -0.770 55.604 56.329 0.076 0.000 1.390 25 c CB -1.361 41.173 42.510 0.040 0.000 1.989 25 c HN 0.663 nan 8.230 nan 0.000 0.432 26 Y N 6.500 126.947 120.300 0.245 0.000 2.341 26 Y HA 0.592 5.110 4.550 -0.054 0.000 0.340 26 Y C -0.135 175.923 175.900 0.264 0.000 0.997 26 Y CA -0.590 57.695 58.100 0.308 0.000 1.149 26 Y CB 1.310 40.008 38.460 0.396 0.000 1.171 26 Y HN 0.651 nan 8.280 nan 0.000 0.494 27 V N 3.877 123.732 119.914 -0.099 0.000 2.409 27 V HA 0.883 4.971 4.120 -0.055 0.000 0.291 27 V C -0.568 175.498 176.094 -0.048 0.000 1.020 27 V CA -0.318 61.923 62.300 -0.098 0.000 0.848 27 V CB 0.654 32.432 31.823 -0.076 0.000 0.990 27 V HN 0.836 nan 8.190 nan 0.000 0.430 28 S N 2.205 117.861 115.700 -0.073 0.000 2.627 28 S HA 0.883 5.320 4.470 -0.055 0.000 0.283 28 S C 0.655 175.354 174.600 0.166 0.000 1.127 28 S CA -0.085 58.131 58.200 0.026 0.000 0.863 28 S CB 1.427 64.478 63.200 -0.248 0.000 1.121 28 S HN 2.629 nan 8.310 nan 0.000 0.479 29 G N 0.452 109.309 108.800 0.095 0.000 2.160 29 G HA2 -0.185 3.743 3.960 -0.055 0.000 0.251 29 G HA3 -0.185 3.743 3.960 -0.055 0.000 0.251 29 G C -0.264 174.712 174.900 0.127 0.000 1.008 29 G CA 0.567 45.717 45.100 0.084 0.000 0.724 29 G HN 1.551 nan 8.290 nan 0.000 0.514 30 F N -1.067 118.931 119.950 0.081 0.000 2.450 30 F HA 0.925 5.422 4.527 -0.051 0.000 0.328 30 F C 0.146 176.120 175.800 0.290 0.000 1.068 30 F CA -1.970 56.044 58.000 0.025 0.000 1.007 30 F CB 1.431 40.250 39.000 -0.302 0.000 1.251 30 F HN 0.187 nan 8.300 nan 0.000 0.492 31 H N 0.850 120.183 119.070 0.438 0.000 3.151 31 H HA 0.278 4.815 4.556 -0.032 0.000 0.333 31 H C -2.986 172.630 175.328 0.480 0.000 1.093 31 H CA -1.269 55.052 56.048 0.455 0.000 1.342 31 H CB 2.955 32.845 29.762 0.213 0.000 1.983 31 H HN 0.457 nan 8.280 nan 0.000 0.503 32 P HA 0.042 nan 4.420 nan 0.000 0.293 32 P C 0.741 178.173 177.300 0.221 0.000 1.298 32 P CA -0.027 63.184 63.100 0.186 0.000 0.757 32 P CB 0.771 32.545 31.700 0.123 0.000 1.262 33 S N -2.583 113.044 115.700 -0.122 0.000 2.470 33 S HA -0.025 4.412 4.470 -0.055 0.000 0.225 33 S C 0.160 174.769 174.600 0.015 0.000 1.006 33 S CA 0.109 58.123 58.200 -0.310 0.000 0.934 33 S CB -1.249 61.334 63.200 -1.029 0.000 0.778 33 S HN 0.325 nan 8.310 nan 0.000 0.517 34 D N 1.633 122.022 120.400 -0.019 0.000 2.472 34 D HA 0.487 5.094 4.640 -0.055 0.000 0.248 34 D C -0.495 175.803 176.300 -0.004 0.000 1.174 34 D CA 0.591 54.569 54.000 -0.036 0.000 0.883 34 D CB 0.446 41.200 40.800 -0.076 0.000 1.149 34 D HN 0.429 nan 8.370 nan 0.000 0.488 35 I N 0.725 121.270 120.570 -0.041 0.000 2.841 35 I HA 0.233 4.370 4.170 -0.055 0.000 0.298 35 I C -1.367 174.661 176.117 -0.148 0.000 1.304 35 I CA -0.766 60.471 61.300 -0.105 0.000 1.019 35 I CB 1.833 39.643 38.000 -0.317 0.000 1.282 35 I HN 0.213 nan 8.210 nan 0.000 0.432 36 E N 5.650 125.744 120.200 -0.176 0.000 2.176 36 E HA 0.604 4.921 4.350 -0.055 0.000 0.267 36 E C -1.531 174.888 176.600 -0.302 0.000 0.893 36 E CA -0.727 55.556 56.400 -0.196 0.000 0.761 36 E CB 2.652 32.273 29.700 -0.132 0.000 1.133 36 E HN 0.266 nan 8.360 nan 0.000 0.409 37 V N 3.137 122.773 119.914 -0.463 0.000 2.577 37 V HA 0.394 4.481 4.120 -0.055 0.000 0.303 37 V C -0.743 175.061 176.094 -0.484 0.000 1.042 37 V CA -0.882 61.040 62.300 -0.630 0.000 0.872 37 V CB 2.058 33.102 31.823 -1.299 0.000 0.998 37 V HN 0.686 nan 8.190 nan 0.000 0.423 38 D N 3.713 123.945 120.400 -0.281 0.000 2.819 38 D HA 0.568 5.175 4.640 -0.055 0.000 0.232 38 D C -0.975 175.265 176.300 -0.100 0.000 1.160 38 D CA -0.346 53.563 54.000 -0.151 0.000 0.858 38 D CB 3.013 43.756 40.800 -0.095 0.000 1.610 38 D HN 0.311 nan 8.370 nan 0.000 0.481 39 L N 1.845 123.035 121.223 -0.054 0.000 2.325 39 L HA 0.546 4.853 4.340 -0.055 0.000 0.279 39 L C -0.330 176.546 176.870 0.011 0.000 1.054 39 L CA -0.710 54.113 54.840 -0.028 0.000 0.804 39 L CB 1.157 43.189 42.059 -0.045 0.000 1.200 39 L HN 0.130 nan 8.230 nan 0.000 0.436 40 L N 3.381 124.632 121.223 0.047 0.000 2.362 40 L HA 0.557 4.864 4.340 -0.055 0.000 0.271 40 L C -0.414 176.515 176.870 0.097 0.000 1.002 40 L CA -0.598 54.273 54.840 0.053 0.000 0.818 40 L CB 2.157 44.234 42.059 0.029 0.000 1.298 40 L HN 0.492 nan 8.230 nan 0.000 0.420 41 K N 2.780 123.199 120.400 0.031 0.000 2.483 41 K HA 0.342 4.629 4.320 -0.055 0.000 0.256 41 K C -0.508 176.005 176.600 -0.144 0.000 0.961 41 K CA -0.451 55.757 56.287 -0.131 0.000 0.873 41 K CB 0.696 33.178 32.500 -0.031 0.000 1.107 41 K HN 0.716 nan 8.250 nan 0.000 0.432 42 N N 3.223 121.809 118.700 -0.190 0.000 2.714 42 N HA -0.238 4.470 4.740 -0.055 0.000 0.253 42 N C 0.376 175.854 175.510 -0.053 0.000 1.024 42 N CA 0.644 53.628 53.050 -0.109 0.000 0.726 42 N CB -0.874 37.549 38.487 -0.106 0.000 0.908 42 N HN 1.075 nan 8.380 nan 0.000 0.542 43 G N -0.844 107.936 108.800 -0.034 0.000 2.155 43 G HA2 -0.338 3.589 3.960 -0.055 0.000 0.257 43 G HA3 -0.338 3.589 3.960 -0.055 0.000 0.257 43 G C -0.265 174.628 174.900 -0.013 0.000 0.983 43 G CA 0.788 45.878 45.100 -0.016 0.000 0.676 43 G HN 0.601 nan 8.290 nan 0.000 0.528 44 E N -0.460 119.732 120.200 -0.014 0.000 2.234 44 E HA 0.435 4.752 4.350 -0.055 0.000 0.266 44 E C 0.258 176.860 176.600 0.004 0.000 0.877 44 E CA -1.029 55.368 56.400 -0.006 0.000 0.758 44 E CB 1.627 31.323 29.700 -0.007 0.000 1.170 44 E HN 0.319 nan 8.360 nan 0.000 0.415 45 R N 3.398 123.900 120.500 0.003 0.000 2.522 45 R HA 0.104 4.411 4.340 -0.055 0.000 0.284 45 R C -0.432 175.878 176.300 0.016 0.000 1.032 45 R CA 0.008 56.111 56.100 0.006 0.000 1.049 45 R CB 0.273 30.572 30.300 -0.002 0.000 0.956 45 R HN 0.505 nan 8.270 nan 0.000 0.422 46 I N 4.795 125.379 120.570 0.023 0.000 2.441 46 I HA -0.004 4.133 4.170 -0.055 0.000 0.287 46 I C 1.040 177.167 176.117 0.016 0.000 1.049 46 I CA 0.113 61.431 61.300 0.030 0.000 1.381 46 I CB 1.577 39.601 38.000 0.039 0.000 1.409 46 I HN 0.774 nan 8.210 nan 0.000 0.523 47 E N 4.299 124.508 120.200 0.016 0.000 2.086 47 E HA -0.030 4.287 4.350 -0.055 0.000 0.190 47 E C 0.258 176.861 176.600 0.006 0.000 0.975 47 E CA 0.803 57.209 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 0.450 nan 8.360 nan 0.000 0.457 48 K N 1.688 122.088 120.400 0.001 0.000 2.535 48 K HA 0.226 4.513 4.320 -0.055 0.000 0.242 48 K C -1.161 175.420 176.600 -0.031 0.000 1.210 48 K CA -0.204 56.077 56.287 -0.011 0.000 1.178 48 K CB 0.971 33.468 32.500 -0.006 0.000 1.778 48 K HN -0.113 nan 8.250 nan 0.000 0.372 49 V N 1.792 121.688 119.914 -0.030 0.000 2.435 49 V HA 0.223 4.310 4.120 -0.055 0.000 0.290 49 V C 0.201 176.219 176.094 -0.128 0.000 1.030 49 V CA -0.697 61.568 62.300 -0.058 0.000 0.881 49 V CB 1.564 33.404 31.823 0.028 0.000 0.983 49 V HN 0.494 nan 8.190 nan 0.000 0.445 50 E N 2.705 122.671 120.200 -0.390 0.000 2.281 50 E HA 0.737 5.054 4.350 -0.055 0.000 0.257 50 E C -1.332 174.842 176.600 -0.709 0.000 0.971 50 E CA -0.803 55.250 56.400 -0.578 0.000 0.839 50 E CB 2.339 31.595 29.700 -0.741 0.000 1.238 50 E HN 0.980 nan 8.360 nan 0.000 0.412 51 H N -2.601 116.128 119.070 -0.569 0.000 3.037 51 H HA 0.391 4.914 4.556 -0.054 0.000 0.355 51 H C -0.785 174.459 175.328 -0.140 0.000 1.263 51 H CA -1.017 54.715 56.048 -0.527 0.000 1.129 51 H CB 0.735 29.751 29.762 -1.243 0.000 1.861 51 H HN 0.437 nan 8.280 nan 0.000 0.546 52 S N 0.595 116.383 115.700 0.148 0.000 2.617 52 S HA 0.120 4.557 4.470 -0.055 0.000 0.259 52 S C -0.267 174.417 174.600 0.140 0.000 1.301 52 S CA -0.660 57.627 58.200 0.145 0.000 0.984 52 S CB 0.385 63.697 63.200 0.187 0.000 0.954 52 S HN 0.676 nan 8.310 nan 0.000 0.572 53 D N 0.810 121.258 120.400 0.080 0.000 2.350 53 D HA 0.197 4.804 4.640 -0.055 0.000 0.249 53 D C 0.059 176.387 176.300 0.047 0.000 1.119 53 D CA -0.371 53.667 54.000 0.062 0.000 0.886 53 D CB 0.655 41.468 40.800 0.022 0.000 1.195 53 D HN 0.476 nan 8.370 nan 0.000 0.437 54 L N 2.189 123.440 121.223 0.046 0.000 2.628 54 L HA 0.005 4.312 4.340 -0.055 0.000 0.274 54 L C 0.236 177.078 176.870 -0.047 0.000 1.209 54 L CA 1.043 55.886 54.840 0.006 0.000 0.930 54 L CB 0.042 42.092 42.059 -0.015 0.000 1.183 54 L HN 0.264 nan 8.230 nan 0.000 0.492 55 S N 3.820 119.380 115.700 -0.232 0.000 2.806 55 S HA 0.917 5.354 4.470 -0.055 0.000 0.306 55 S C -1.102 173.206 174.600 -0.488 0.000 1.167 55 S CA -0.387 57.532 58.200 -0.468 0.000 0.847 55 S CB 0.966 63.781 63.200 -0.641 0.000 1.216 55 S HN 0.555 nan 8.310 nan 0.000 0.532 56 F N -0.973 118.750 119.950 -0.377 0.000 2.686 56 F HA 0.808 5.313 4.527 -0.038 0.000 0.311 56 F C -0.440 175.417 175.800 0.095 0.000 1.128 56 F CA -0.934 56.951 58.000 -0.191 0.000 0.946 56 F CB 0.813 39.636 39.000 -0.294 0.000 1.336 56 F HN 0.381 nan 8.300 nan 0.000 0.457 57 S N 0.276 116.196 115.700 0.367 0.000 2.738 57 S HA 0.309 4.746 4.470 -0.055 0.000 0.284 57 S C 0.779 175.386 174.600 0.012 0.000 1.146 57 S CA -0.664 57.653 58.200 0.195 0.000 0.997 57 S CB 1.504 64.788 63.200 0.140 0.000 1.081 57 S HN 0.743 nan 8.310 nan 0.000 0.553 58 K N 1.567 121.914 120.400 -0.089 0.000 2.280 58 K HA -0.105 4.182 4.320 -0.055 0.000 0.202 58 K C 0.845 177.226 176.600 -0.364 0.000 1.047 58 K CA 1.433 57.577 56.287 -0.238 0.000 0.942 58 K CB -0.228 32.178 32.500 -0.157 0.000 0.739 58 K HN 0.619 nan 8.250 nan 0.000 0.457 59 D N -2.286 117.989 120.400 -0.209 0.000 2.358 59 D HA -0.065 4.542 4.640 -0.055 0.000 0.224 59 D C -0.127 176.148 176.300 -0.040 0.000 1.123 59 D CA -0.188 53.731 54.000 -0.135 0.000 0.833 59 D CB -0.519 40.262 40.800 -0.030 0.000 0.946 59 D HN 0.376 nan 8.370 nan 0.000 0.505 60 W N 0.290 121.529 121.300 -0.100 0.000 1.839 60 W HA -0.301 4.333 4.660 -0.044 0.000 0.248 60 W C 0.560 176.835 176.519 -0.406 0.000 0.999 60 W CA 0.606 57.759 57.345 -0.321 0.000 0.444 60 W CB -2.252 26.976 29.460 -0.386 0.000 2.008 60 W HN 0.212 nan 8.180 nan 0.000 1.324 61 S N 0.946 116.627 115.700 -0.031 0.000 2.562 61 S HA 0.494 4.931 4.470 -0.055 0.000 0.281 61 S C -0.120 174.346 174.600 -0.223 0.000 1.333 61 S CA -0.546 57.603 58.200 -0.086 0.000 1.052 61 S CB 0.653 63.862 63.200 0.015 0.000 0.884 61 S HN 0.065 nan 8.310 nan 0.000 0.506 62 F N 1.831 121.610 119.950 -0.286 0.000 2.380 62 F HA 0.542 5.040 4.527 -0.048 0.000 0.325 62 F C 0.313 175.775 175.800 -0.563 0.000 1.136 62 F CA -0.555 57.123 58.000 -0.537 0.000 1.171 62 F CB 0.628 39.069 39.000 -0.932 0.000 1.230 62 F HN 0.756 nan 8.300 nan 0.000 0.554 63 Y N -0.546 119.734 120.300 -0.033 0.000 2.534 63 Y HA 0.829 5.345 4.550 -0.057 0.000 0.345 63 Y C -2.003 174.064 175.900 0.279 0.000 1.031 63 Y CA -1.840 56.318 58.100 0.096 0.000 1.022 63 Y CB 1.129 39.657 38.460 0.113 0.000 1.292 63 Y HN 0.465 nan 8.280 nan 0.000 0.459 64 L N 3.523 125.065 121.223 0.530 0.000 2.434 64 L HA 0.540 4.847 4.340 -0.055 0.000 0.260 64 L C -1.714 175.475 176.870 0.531 0.000 0.983 64 L CA -1.101 54.016 54.840 0.461 0.000 0.820 64 L CB 2.644 44.968 42.059 0.441 0.000 1.361 64 L HN 0.741 nan 8.230 nan 0.000 0.410 65 L N 2.276 123.774 121.223 0.459 0.000 2.319 65 L HA 0.504 4.811 4.340 -0.055 0.000 0.281 65 L C -1.354 175.724 176.870 0.347 0.000 1.005 65 L CA 0.075 55.202 54.840 0.479 0.000 0.828 65 L CB 0.944 43.233 42.059 0.384 0.000 1.227 65 L HN 0.280 nan 8.230 nan 0.000 0.415 66 Y N 5.493 125.956 120.300 0.271 0.000 2.323 66 Y HA 0.584 5.100 4.550 -0.056 0.000 0.331 66 Y C -0.586 175.414 175.900 0.167 0.000 1.092 66 Y CA -0.158 58.042 58.100 0.165 0.000 1.150 66 Y CB 1.350 39.840 38.460 0.051 0.000 1.200 66 Y HN 0.618 nan 8.280 nan 0.000 0.472 67 Y N -0.547 119.822 120.300 0.116 0.000 2.581 67 Y HA 0.752 5.269 4.550 -0.056 0.000 0.337 67 Y C -1.046 174.908 175.900 0.091 0.000 1.108 67 Y CA -1.176 56.955 58.100 0.053 0.000 1.033 67 Y CB 1.888 40.377 38.460 0.048 0.000 1.318 67 Y HN 0.500 nan 8.280 nan 0.000 0.459 68 T N 0.970 115.637 114.554 0.190 0.000 2.932 68 T HA 0.275 4.592 4.350 -0.055 0.000 0.318 68 T C -1.576 173.095 174.700 -0.049 0.000 1.265 68 T CA -0.623 61.524 62.100 0.079 0.000 1.036 68 T CB 1.688 70.520 68.868 -0.059 0.000 1.209 68 T HN 0.898 nan 8.240 nan 0.000 0.484 69 E N 2.638 122.669 120.200 -0.282 0.000 2.384 69 E HA 0.549 4.866 4.350 -0.055 0.000 0.266 69 E C -0.640 175.870 176.600 -0.151 0.000 1.012 69 E CA -0.197 55.796 56.400 -0.679 0.000 0.901 69 E CB 0.367 29.716 29.700 -0.585 0.000 0.967 69 E HN 0.493 nan 8.360 nan 0.000 0.435 70 F N -0.153 119.550 119.950 -0.411 0.000 2.713 70 F HA 0.508 5.003 4.527 -0.054 0.000 0.311 70 F C -1.363 174.323 175.800 -0.189 0.000 1.141 70 F CA -1.030 56.817 58.000 -0.255 0.000 0.939 70 F CB 1.706 40.516 39.000 -0.315 0.000 1.325 70 F HN 0.109 nan 8.300 nan 0.000 0.453 71 T N 3.528 117.851 114.554 -0.385 0.000 2.912 71 T HA 0.380 4.698 4.350 -0.055 0.000 0.326 71 T C -2.772 171.712 174.700 -0.359 0.000 1.080 71 T CA -1.217 60.616 62.100 -0.444 0.000 1.000 71 T CB 1.126 69.882 68.868 -0.187 0.000 1.008 71 T HN 0.394 nan 8.240 nan 0.000 0.473 72 P HA 0.283 nan 4.420 nan 0.000 0.271 72 P C -0.206 177.133 177.300 0.065 0.000 1.218 72 P CA -0.178 62.889 63.100 -0.054 0.000 0.780 72 P CB 0.720 32.434 31.700 0.024 0.000 0.901 73 T N -2.619 112.040 114.554 0.175 0.000 2.907 73 T HA 0.238 4.555 4.350 -0.055 0.000 0.290 73 T C 1.034 175.807 174.700 0.121 0.000 1.066 73 T CA -0.712 61.451 62.100 0.106 0.000 1.012 73 T CB 1.778 70.693 68.868 0.078 0.000 1.184 73 T HN 0.447 nan 8.240 nan 0.000 0.522 74 E N 0.454 120.698 120.200 0.073 0.000 2.118 74 E HA -0.163 4.154 4.350 -0.055 0.000 0.195 74 E C 1.437 178.071 176.600 0.057 0.000 0.992 74 E CA 1.241 57.676 56.400 0.058 0.000 0.804 74 E CB -0.007 29.713 29.700 0.033 0.000 0.741 74 E HN 0.647 nan 8.360 nan 0.000 0.458 75 K N 0.255 120.685 120.400 0.051 0.000 2.367 75 K HA 0.066 4.353 4.320 -0.055 0.000 0.194 75 K C -0.390 176.225 176.600 0.026 0.000 1.027 75 K CA -0.165 56.141 56.287 0.032 0.000 1.075 75 K CB 0.544 33.054 32.500 0.016 0.000 0.845 75 K HN 0.044 nan 8.250 nan 0.000 0.529 76 D N 2.549 122.983 120.400 0.055 0.000 2.351 76 D HA 0.055 4.662 4.640 -0.055 0.000 0.251 76 D C -0.377 175.904 176.300 -0.032 0.000 1.137 76 D CA 0.415 54.398 54.000 -0.028 0.000 0.879 76 D CB 0.962 41.770 40.800 0.013 0.000 1.181 76 D HN 0.073 nan 8.370 nan 0.000 0.448 77 E N 1.773 121.868 120.200 -0.176 0.000 2.171 77 E HA 0.357 4.674 4.350 -0.055 0.000 0.271 77 E C -0.777 175.711 176.600 -0.187 0.000 0.916 77 E CA -0.657 55.713 56.400 -0.050 0.000 0.774 77 E CB 1.383 31.076 29.700 -0.012 0.000 1.128 77 E HN 0.352 nan 8.360 nan 0.000 0.403 78 Y N 0.632 121.107 120.300 0.292 0.000 2.562 78 Y HA 0.739 5.256 4.550 -0.055 0.000 0.343 78 Y C 0.105 176.125 175.900 0.200 0.000 1.025 78 Y CA -0.910 57.322 58.100 0.220 0.000 1.082 78 Y CB 2.181 40.751 38.460 0.184 0.000 1.264 78 Y HN 0.587 nan 8.280 nan 0.000 0.478 79 A N 0.352 123.328 122.820 0.259 0.000 2.609 79 A HA 0.692 4.979 4.320 -0.055 0.000 0.291 79 A C -1.899 175.739 177.584 0.089 0.000 1.096 79 A CA -0.751 51.387 52.037 0.168 0.000 0.684 79 A CB 1.232 20.297 19.000 0.110 0.000 1.282 79 A HN 0.862 nan 8.150 nan 0.000 0.412 80 c N 0.954 119.591 118.600 0.061 0.000 2.408 80 c HA 0.841 5.378 4.570 -0.055 0.000 0.321 80 c C -0.092 173.988 174.090 -0.017 0.000 1.245 80 c CA -0.510 55.821 56.329 0.002 0.000 1.523 80 c CB 0.633 43.142 42.510 -0.000 0.000 2.178 80 c HN 0.953 nan 8.230 nan 0.000 0.488 81 R N 4.649 125.116 120.500 -0.056 0.000 2.445 81 R HA 0.803 5.111 4.340 -0.055 0.000 0.308 81 R C -1.762 174.469 176.300 -0.115 0.000 0.961 81 R CA -0.325 55.736 56.100 -0.065 0.000 0.862 81 R CB 1.422 31.690 30.300 -0.053 0.000 1.144 81 R HN 0.647 nan 8.270 nan 0.000 0.447 82 V N 3.993 123.847 119.914 -0.100 0.000 2.588 82 V HA 0.373 4.460 4.120 -0.055 0.000 0.304 82 V C -0.805 175.233 176.094 -0.094 0.000 1.042 82 V CA -0.998 61.221 62.300 -0.136 0.000 0.877 82 V CB 1.836 33.572 31.823 -0.145 0.000 0.996 82 V HN 0.759 nan 8.190 nan 0.000 0.425 83 N N 2.443 121.082 118.700 -0.102 0.000 2.314 83 N HA 0.527 5.234 4.740 -0.055 0.000 0.294 83 N C -1.289 174.213 175.510 -0.014 0.000 1.029 83 N CA -0.391 52.627 53.050 -0.054 0.000 0.845 83 N CB 1.467 39.917 38.487 -0.061 0.000 1.321 83 N HN 0.912 nan 8.380 nan 0.000 0.481 84 H N 2.083 121.092 119.070 -0.101 0.000 3.037 84 H HA 0.181 4.702 4.556 -0.058 0.000 0.355 84 H C 0.080 175.389 175.328 -0.033 0.000 1.263 84 H CA -0.505 55.491 56.048 -0.086 0.000 1.129 84 H CB 1.815 31.511 29.762 -0.110 0.000 1.861 84 H HN 0.276 nan 8.280 nan 0.000 0.546 85 V N 3.062 122.723 119.914 -0.422 0.000 2.469 85 V HA -0.220 3.867 4.120 -0.055 0.000 0.251 85 V C 2.077 178.171 176.094 -0.001 0.000 1.064 85 V CA 3.107 65.294 62.300 -0.189 0.000 1.066 85 V CB -0.632 31.057 31.823 -0.224 0.000 0.667 85 V HN 0.904 nan 8.190 nan 0.000 0.461 86 T N -1.980 112.680 114.554 0.177 0.000 3.160 86 T HA 0.147 4.464 4.350 -0.055 0.000 0.257 86 T C 0.529 175.301 174.700 0.120 0.000 1.147 86 T CA 0.209 62.420 62.100 0.186 0.000 1.064 86 T CB -0.499 68.531 68.868 0.269 0.000 0.949 86 T HN 0.392 nan 8.240 nan 0.000 0.526 87 L N 2.602 123.886 121.223 0.102 0.000 2.265 87 L HA 0.384 4.691 4.340 -0.055 0.000 0.289 87 L C 1.611 178.499 176.870 0.030 0.000 1.033 87 L CA -0.702 54.173 54.840 0.057 0.000 0.814 87 L CB 1.525 43.613 42.059 0.049 0.000 1.203 87 L HN 0.184 nan 8.230 nan 0.000 0.423 88 S N 1.726 117.440 115.700 0.024 0.000 2.440 88 S HA -0.133 4.304 4.470 -0.055 0.000 0.238 88 S C 0.542 175.145 174.600 0.006 0.000 1.010 88 S CA 0.542 58.750 58.200 0.013 0.000 0.972 88 S CB -0.246 62.962 63.200 0.013 0.000 0.774 88 S HN 0.753 nan 8.310 nan 0.000 0.501 89 Q N -0.126 119.677 119.800 0.007 0.000 2.416 89 Q HA 0.602 4.909 4.340 -0.055 0.000 0.281 89 Q C -3.544 172.455 176.000 -0.002 0.000 1.067 89 Q CA -2.671 53.132 55.803 0.000 0.000 0.809 89 Q CB 0.933 29.671 28.738 0.001 0.000 1.418 89 Q HN -0.024 nan 8.270 nan 0.000 0.411 90 P HA 0.035 nan 4.420 nan 0.000 0.266 90 P C -1.164 176.128 177.300 -0.013 0.000 1.195 90 P CA 0.059 63.148 63.100 -0.018 0.000 0.768 90 P CB 0.463 32.148 31.700 -0.025 0.000 0.838 91 K N 3.471 123.860 120.400 -0.017 0.000 2.235 91 K HA 0.446 4.733 4.320 -0.055 0.000 0.266 91 K C -0.812 175.782 176.600 -0.010 0.000 0.980 91 K CA -0.512 55.770 56.287 -0.008 0.000 0.849 91 K CB 0.429 32.925 32.500 -0.006 0.000 1.098 91 K HN 0.395 nan 8.250 nan 0.000 0.445 92 I N 5.042 125.614 120.570 0.002 0.000 2.330 92 I HA 0.209 4.346 4.170 -0.055 0.000 0.289 92 I C -0.762 175.373 176.117 0.031 0.000 1.001 92 I CA -1.091 60.216 61.300 0.011 0.000 1.193 92 I CB 1.769 39.777 38.000 0.012 0.000 1.345 92 I HN 0.266 nan 8.210 nan 0.000 0.461 93 V N 6.934 126.875 119.914 0.044 0.000 2.357 93 V HA 0.283 4.370 4.120 -0.055 0.000 0.284 93 V C 0.160 176.321 176.094 0.111 0.000 1.018 93 V CA -0.954 61.389 62.300 0.072 0.000 0.841 93 V CB 1.220 33.089 31.823 0.078 0.000 0.991 93 V HN 0.642 nan 8.190 nan 0.000 0.437 94 K N 3.337 123.808 120.400 0.118 0.000 2.326 94 K HA 0.161 4.448 4.320 -0.055 0.000 0.275 94 K C -0.429 176.319 176.600 0.246 0.000 1.018 94 K CA -0.355 56.029 56.287 0.162 0.000 0.962 94 K CB 0.935 33.502 32.500 0.111 0.000 0.953 94 K HN 0.683 nan 8.250 nan 0.000 0.475 95 W N 4.279 125.643 121.300 0.106 0.000 2.356 95 W HA 0.028 4.655 4.660 -0.055 0.000 0.311 95 W C -0.443 176.150 176.519 0.124 0.000 1.328 95 W CA -0.374 57.044 57.345 0.121 0.000 1.251 95 W CB 0.347 29.892 29.460 0.141 0.000 1.280 95 W HN 0.435 nan 8.180 nan 0.000 0.524 96 D N 6.097 126.393 120.400 -0.173 0.000 2.428 96 D HA 0.072 4.680 4.640 -0.055 0.000 0.221 96 D C 1.287 177.187 176.300 -0.665 0.000 1.123 96 D CA -0.367 53.437 54.000 -0.327 0.000 0.869 96 D CB 0.704 41.448 40.800 -0.093 0.000 1.032 96 D HN 0.660 nan 8.370 nan 0.000 0.506 97 R N 2.666 122.571 120.500 -0.992 0.000 2.323 97 R HA 0.025 4.332 4.340 -0.055 0.000 0.198 97 R C 0.370 176.462 176.300 -0.347 0.000 0.988 97 R CA 0.177 55.612 56.100 -1.110 0.000 1.041 97 R CB 0.175 29.706 30.300 -1.281 0.000 0.926 97 R HN 0.208 nan 8.270 nan 0.000 0.476 98 D N 1.030 121.293 120.400 -0.228 0.000 1.889 98 D HA -0.001 4.606 4.640 -0.055 0.000 0.278 98 D C 0.639 176.938 176.300 -0.001 0.000 1.077 98 D CA 0.655 54.608 54.000 -0.078 0.000 0.968 98 D CB 0.141 40.905 40.800 -0.060 0.000 1.201 98 D HN 0.094 nan 8.370 nan 0.000 0.448 99 M N 0.000 119.617 119.600 0.028 0.000 2.572 99 M HA 0.000 4.447 4.480 -0.055 0.000 0.227 99 M CA 0.000 55.303 55.300 0.005 0.000 0.988 99 M CB 0.000 32.608 32.600 0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411