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 1w0v_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 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.608 32.600 0.012 0.000 1.302 1 I N 1.108 121.685 120.570 0.012 0.000 2.556 1 I HA 0.333 4.503 4.170 0.001 0.000 0.284 1 I C -0.283 175.875 176.117 0.069 0.000 1.114 1 I CA 0.479 61.795 61.300 0.025 0.000 1.418 1 I CB 0.462 38.460 38.000 -0.004 0.000 1.394 1 I HN 0.568 nan 8.210 nan 0.000 0.552 2 Q N 5.782 125.644 119.800 0.103 0.000 2.394 2 Q HA 0.700 5.040 4.340 0.001 0.000 0.273 2 Q C -1.103 175.013 176.000 0.193 0.000 1.089 2 Q CA -1.023 54.890 55.803 0.183 0.000 0.812 2 Q CB 2.727 31.569 28.738 0.173 0.000 1.353 2 Q HN 0.662 nan 8.270 nan 0.000 0.438 3 R N 0.432 121.095 120.500 0.271 0.000 2.532 3 R HA 0.432 4.772 4.340 0.001 0.000 0.297 3 R C -0.821 175.586 176.300 0.179 0.000 0.984 3 R CA -0.500 55.725 56.100 0.208 0.000 0.884 3 R CB 2.332 32.757 30.300 0.207 0.000 1.182 3 R HN 0.461 nan 8.270 nan 0.000 0.442 4 T N 3.875 118.489 114.554 0.100 0.000 2.889 4 T HA 0.348 4.699 4.350 0.001 0.000 0.291 4 T C -2.189 172.497 174.700 -0.022 0.000 0.995 4 T CA -1.860 60.238 62.100 -0.003 0.000 1.092 4 T CB 0.783 69.676 68.868 0.041 0.000 0.954 4 T HN 0.319 nan 8.240 nan 0.000 0.506 5 P HA 0.252 nan 4.420 nan 0.000 0.275 5 P C -0.829 176.476 177.300 0.008 0.000 1.227 5 P CA -0.421 62.661 63.100 -0.030 0.000 0.781 5 P CB 0.627 32.156 31.700 -0.284 0.000 0.906 6 K N 2.710 123.149 120.400 0.065 0.000 2.218 6 K HA 0.485 4.805 4.320 0.001 0.000 0.276 6 K C 0.040 176.675 176.600 0.057 0.000 1.022 6 K CA -0.403 55.920 56.287 0.060 0.000 0.946 6 K CB 0.557 33.103 32.500 0.076 0.000 1.000 6 K HN 0.453 nan 8.250 nan 0.000 0.468 7 I N 2.543 123.156 120.570 0.072 0.000 2.478 7 I HA 0.179 4.350 4.170 0.001 0.000 0.287 7 I C -0.661 175.552 176.117 0.160 0.000 1.042 7 I CA -0.665 60.693 61.300 0.097 0.000 1.067 7 I CB 1.876 39.907 38.000 0.053 0.000 1.233 7 I HN 0.414 nan 8.210 nan 0.000 0.431 8 Q N 4.993 124.950 119.800 0.261 0.000 2.340 8 Q HA 0.629 4.970 4.340 0.001 0.000 0.268 8 Q C -1.291 175.005 176.000 0.494 0.000 1.031 8 Q CA -0.747 55.260 55.803 0.339 0.000 0.804 8 Q CB 3.756 32.666 28.738 0.287 0.000 1.286 8 Q HN 0.488 nan 8.270 nan 0.000 0.448 9 V N 4.695 124.881 119.914 0.452 0.000 2.487 9 V HA 0.765 4.886 4.120 0.001 0.000 0.298 9 V C -1.883 174.553 176.094 0.569 0.000 1.028 9 V CA -0.247 62.278 62.300 0.376 0.000 0.860 9 V CB 0.923 32.890 31.823 0.239 0.000 0.991 9 V HN 0.772 nan 8.190 nan 0.000 0.427 10 Y N 2.542 122.987 120.300 0.242 0.000 2.713 10 Y HA 0.809 5.360 4.550 0.001 0.000 0.335 10 Y C -0.556 175.424 175.900 0.133 0.000 1.222 10 Y CA -0.676 57.624 58.100 0.334 0.000 1.061 10 Y CB 0.747 39.336 38.460 0.216 0.000 1.314 10 Y HN 0.691 nan 8.280 nan 0.000 0.453 11 S N 0.750 116.638 115.700 0.313 0.000 2.651 11 S HA 0.483 4.954 4.470 0.001 0.000 0.291 11 S C 0.714 175.412 174.600 0.164 0.000 1.141 11 S CA -0.550 57.732 58.200 0.137 0.000 1.027 11 S CB 2.268 65.689 63.200 0.368 0.000 1.043 11 S HN 1.019 nan 8.310 nan 0.000 0.530 12 R N 0.417 120.954 120.500 0.062 0.000 2.066 12 R HA -0.033 4.307 4.340 0.001 0.000 0.232 12 R C 0.153 176.303 176.300 -0.250 0.000 1.131 12 R CA 1.216 57.245 56.100 -0.117 0.000 0.955 12 R CB -0.167 29.991 30.300 -0.236 0.000 0.851 12 R HN 0.771 nan 8.270 nan 0.000 0.432 13 H N -0.370 118.803 119.070 0.172 0.000 2.710 13 H HA 0.343 4.900 4.556 0.001 0.000 0.361 13 H C -2.308 173.122 175.328 0.169 0.000 1.175 13 H CA -2.726 53.405 56.048 0.139 0.000 1.206 13 H CB 1.224 31.052 29.762 0.109 0.000 1.750 13 H HN 0.104 nan 8.280 nan 0.000 0.553 14 P HA 0.028 nan 4.420 nan 0.000 0.266 14 P C -0.422 177.013 177.300 0.224 0.000 1.195 14 P CA -0.168 63.063 63.100 0.219 0.000 0.768 14 P CB 0.302 32.092 31.700 0.149 0.000 0.838 15 A N 2.639 125.616 122.820 0.261 0.000 2.488 15 A HA 0.161 4.482 4.320 0.001 0.000 0.249 15 A C 0.324 177.995 177.584 0.145 0.000 1.083 15 A CA 0.180 52.377 52.037 0.266 0.000 0.768 15 A CB -0.466 18.783 19.000 0.415 0.000 1.017 15 A HN 0.621 nan 8.150 nan 0.000 0.496 16 E N 2.560 122.811 120.200 0.085 0.000 2.265 16 E HA 0.184 4.535 4.350 0.001 0.000 0.262 16 E C -1.097 175.507 176.600 0.007 0.000 0.889 16 E CA -0.789 55.636 56.400 0.042 0.000 0.789 16 E CB 0.681 30.395 29.700 0.024 0.000 1.221 16 E HN 0.741 nan 8.360 nan 0.000 0.414 17 N N 2.466 121.180 118.700 0.022 0.000 2.440 17 N HA 0.129 4.869 4.740 0.001 0.000 0.265 17 N C 0.818 176.319 175.510 -0.014 0.000 1.239 17 N CA 1.435 54.491 53.050 0.010 0.000 0.909 17 N CB 1.193 39.700 38.487 0.033 0.000 1.066 17 N HN 0.902 nan 8.380 nan 0.000 0.474 18 G N 1.358 110.134 108.800 -0.041 0.000 2.194 18 G HA2 -0.276 3.685 3.960 0.001 0.000 0.236 18 G HA3 -0.276 3.685 3.960 0.001 0.000 0.236 18 G C 0.209 175.072 174.900 -0.063 0.000 0.987 18 G CA 0.161 45.235 45.100 -0.044 0.000 0.635 18 G HN 0.629 nan 8.290 nan 0.000 0.520 19 K N 1.300 121.653 120.400 -0.079 0.000 2.185 19 K HA 0.622 4.943 4.320 0.001 0.000 0.269 19 K C 0.556 177.071 176.600 -0.141 0.000 0.987 19 K CA 0.040 56.277 56.287 -0.082 0.000 0.865 19 K CB 1.101 33.570 32.500 -0.052 0.000 1.090 19 K HN 0.133 nan 8.250 nan 0.000 0.450 20 S N 3.193 118.821 115.700 -0.120 0.000 2.572 20 S HA 0.152 4.623 4.470 0.001 0.000 0.279 20 S C -0.401 174.136 174.600 -0.106 0.000 1.341 20 S CA -0.264 57.841 58.200 -0.158 0.000 1.043 20 S CB 0.286 63.420 63.200 -0.110 0.000 0.887 20 S HN 0.820 nan 8.310 nan 0.000 0.516 21 N N 1.132 119.733 118.700 -0.165 0.000 3.364 21 N HA 0.469 5.209 4.740 0.001 0.000 0.294 21 N C -2.116 173.410 175.510 0.026 0.000 1.562 21 N CA -0.505 52.579 53.050 0.057 0.000 0.862 21 N CB 0.805 39.276 38.487 -0.027 0.000 1.691 21 N HN 0.506 nan 8.380 nan 0.000 0.572 22 F N 0.868 120.938 119.950 0.200 0.000 2.520 22 F HA 0.515 5.043 4.527 0.001 0.000 0.322 22 F C -0.057 175.655 175.800 -0.146 0.000 1.103 22 F CA -0.730 57.321 58.000 0.086 0.000 0.926 22 F CB 1.574 40.566 39.000 -0.013 0.000 1.154 22 F HN 0.208 nan 8.300 nan 0.000 0.453 23 L N 4.822 125.797 121.223 -0.412 0.000 2.272 23 L HA 0.523 4.864 4.340 0.001 0.000 0.289 23 L C -0.925 175.680 176.870 -0.441 0.000 1.032 23 L CA -0.206 54.082 54.840 -0.920 0.000 0.810 23 L CB 0.286 41.364 42.059 -1.636 0.000 1.205 23 L HN 0.445 nan 8.230 nan 0.000 0.422 24 N N 3.622 122.004 118.700 -0.529 0.000 2.361 24 N HA 0.422 5.162 4.740 0.001 0.000 0.302 24 N C -1.418 173.884 175.510 -0.346 0.000 1.074 24 N CA -0.311 52.469 53.050 -0.449 0.000 0.850 24 N CB 1.905 39.850 38.487 -0.904 0.000 1.228 24 N HN 0.599 nan 8.380 nan 0.000 0.491 25 c N 3.599 122.201 118.600 0.002 0.000 2.344 25 c HA 0.418 4.988 4.570 0.001 0.000 0.326 25 c C -1.039 173.280 174.090 0.381 0.000 1.201 25 c CA -0.743 55.686 56.329 0.168 0.000 1.410 25 c CB -1.265 41.311 42.510 0.109 0.000 2.070 25 c HN 0.664 nan 8.230 nan 0.000 0.445 26 Y N 6.501 127.000 120.300 0.332 0.000 2.335 26 Y HA 0.596 5.146 4.550 0.001 0.000 0.339 26 Y C -0.066 176.017 175.900 0.305 0.000 0.987 26 Y CA -0.530 57.787 58.100 0.363 0.000 1.140 26 Y CB 1.261 39.972 38.460 0.419 0.000 1.173 26 Y HN 0.653 nan 8.280 nan 0.000 0.486 27 V N 3.448 123.352 119.914 -0.016 0.000 2.513 27 V HA 0.955 5.076 4.120 0.001 0.000 0.299 27 V C -0.563 175.532 176.094 0.002 0.000 1.035 27 V CA -0.279 62.019 62.300 -0.004 0.000 0.889 27 V CB 1.006 32.829 31.823 0.000 0.000 0.988 27 V HN 0.867 nan 8.190 nan 0.000 0.440 28 S N 1.559 117.322 115.700 0.104 0.000 2.588 28 S HA 0.817 5.287 4.470 0.001 0.000 0.269 28 S C 0.503 175.220 174.600 0.194 0.000 1.157 28 S CA 0.128 58.385 58.200 0.096 0.000 0.824 28 S CB 1.165 64.250 63.200 -0.191 0.000 1.126 28 S HN 2.704 nan 8.310 nan 0.000 0.464 29 G N 0.399 109.257 108.800 0.097 0.000 2.143 29 G HA2 -0.163 3.798 3.960 0.001 0.000 0.248 29 G HA3 -0.163 3.798 3.960 0.001 0.000 0.248 29 G C -0.251 174.740 174.900 0.151 0.000 0.991 29 G CA 0.529 45.689 45.100 0.100 0.000 0.689 29 G HN 1.798 nan 8.290 nan 0.000 0.522 30 F N -1.072 118.935 119.950 0.095 0.000 2.458 30 F HA 0.910 5.438 4.527 0.001 0.000 0.330 30 F C -0.114 175.834 175.800 0.246 0.000 1.082 30 F CA -1.840 56.195 58.000 0.059 0.000 0.995 30 F CB 1.393 40.287 39.000 -0.177 0.000 1.170 30 F HN 0.118 nan 8.300 nan 0.000 0.478 31 H N 1.892 121.223 119.070 0.435 0.000 3.029 31 H HA 0.411 4.968 4.556 0.001 0.000 0.358 31 H C -2.690 172.914 175.328 0.461 0.000 1.129 31 H CA -1.459 54.861 56.048 0.453 0.000 1.230 31 H CB 2.944 32.856 29.762 0.250 0.000 1.827 31 H HN 0.490 nan 8.280 nan 0.000 0.530 32 P HA 0.025 nan 4.420 nan 0.000 0.293 32 P C 0.439 177.868 177.300 0.215 0.000 1.298 32 P CA -0.167 63.112 63.100 0.298 0.000 0.757 32 P CB 0.844 32.650 31.700 0.177 0.000 1.262 33 S N -2.595 112.981 115.700 -0.206 0.000 2.446 33 S HA -0.006 4.465 4.470 0.001 0.000 0.225 33 S C 0.555 175.142 174.600 -0.022 0.000 1.016 33 S CA 0.241 58.168 58.200 -0.455 0.000 0.943 33 S CB -0.842 61.578 63.200 -1.300 0.000 0.786 33 S HN 0.294 nan 8.310 nan 0.000 0.508 34 D N 1.564 121.938 120.400 -0.044 0.000 2.425 34 D HA 0.518 5.159 4.640 0.001 0.000 0.247 34 D C -0.412 175.882 176.300 -0.011 0.000 1.147 34 D CA 0.443 54.414 54.000 -0.047 0.000 0.879 34 D CB 0.926 41.679 40.800 -0.077 0.000 1.179 34 D HN 0.440 nan 8.370 nan 0.000 0.456 35 I N 0.603 121.146 120.570 -0.046 0.000 2.882 35 I HA 0.173 4.344 4.170 0.001 0.000 0.298 35 I C -1.653 174.393 176.117 -0.118 0.000 1.462 35 I CA -0.620 60.621 61.300 -0.098 0.000 1.000 35 I CB 2.181 40.003 38.000 -0.295 0.000 1.340 35 I HN 0.176 nan 8.210 nan 0.000 0.462 36 E N 5.549 125.656 120.200 -0.156 0.000 2.199 36 E HA 0.664 5.015 4.350 0.001 0.000 0.265 36 E C -2.036 174.390 176.600 -0.290 0.000 0.882 36 E CA -0.614 55.680 56.400 -0.176 0.000 0.759 36 E CB 2.077 31.706 29.700 -0.119 0.000 1.148 36 E HN 0.394 nan 8.360 nan 0.000 0.412 37 V N 4.394 124.025 119.914 -0.472 0.000 2.531 37 V HA 0.383 4.503 4.120 0.001 0.000 0.301 37 V C -0.754 175.053 176.094 -0.478 0.000 1.034 37 V CA -0.936 60.966 62.300 -0.664 0.000 0.865 37 V CB 1.888 32.839 31.823 -1.453 0.000 0.995 37 V HN 0.717 nan 8.190 nan 0.000 0.424 38 D N 3.858 124.096 120.400 -0.270 0.000 2.350 38 D HA 0.607 5.248 4.640 0.001 0.000 0.245 38 D C -0.613 175.624 176.300 -0.105 0.000 1.036 38 D CA -0.311 53.602 54.000 -0.145 0.000 0.848 38 D CB 2.856 43.604 40.800 -0.087 0.000 1.307 38 D HN 0.309 nan 8.370 nan 0.000 0.469 39 L N 1.668 122.860 121.223 -0.053 0.000 2.307 39 L HA 0.472 4.813 4.340 0.001 0.000 0.282 39 L C -0.192 176.681 176.870 0.006 0.000 1.051 39 L CA -0.697 54.128 54.840 -0.025 0.000 0.804 39 L CB 1.018 43.058 42.059 -0.031 0.000 1.197 39 L HN 0.112 nan 8.230 nan 0.000 0.431 40 L N 3.474 124.716 121.223 0.032 0.000 2.346 40 L HA 0.548 4.889 4.340 0.001 0.000 0.274 40 L C -0.338 176.551 176.870 0.032 0.000 1.007 40 L CA -0.688 54.167 54.840 0.026 0.000 0.818 40 L CB 2.017 44.081 42.059 0.008 0.000 1.284 40 L HN 0.531 nan 8.230 nan 0.000 0.424 41 K N 3.502 123.871 120.400 -0.052 0.000 2.507 41 K HA 0.277 4.597 4.320 0.001 0.000 0.253 41 K C -0.513 175.973 176.600 -0.190 0.000 0.969 41 K CA -0.445 55.688 56.287 -0.257 0.000 0.908 41 K CB 0.591 33.001 32.500 -0.151 0.000 1.127 41 K HN 0.654 nan 8.250 nan 0.000 0.437 42 N N 3.368 121.940 118.700 -0.212 0.000 2.738 42 N HA -0.205 4.536 4.740 0.001 0.000 0.249 42 N C 0.507 175.979 175.510 -0.063 0.000 1.047 42 N CA 1.459 54.440 53.050 -0.117 0.000 0.707 42 N CB -1.243 37.179 38.487 -0.108 0.000 0.937 42 N HN 1.123 nan 8.380 nan 0.000 0.545 43 G N -1.499 107.272 108.800 -0.049 0.000 2.205 43 G HA2 -0.312 3.649 3.960 0.001 0.000 0.261 43 G HA3 -0.312 3.649 3.960 0.001 0.000 0.261 43 G C -0.227 174.659 174.900 -0.024 0.000 0.980 43 G CA 0.658 45.742 45.100 -0.026 0.000 0.632 43 G HN 0.440 nan 8.290 nan 0.000 0.533 44 E N 0.113 120.295 120.200 -0.030 0.000 2.195 44 E HA 0.444 4.795 4.350 0.001 0.000 0.271 44 E C 0.352 176.943 176.600 -0.015 0.000 0.923 44 E CA -0.964 55.422 56.400 -0.022 0.000 0.790 44 E CB 1.533 31.220 29.700 -0.023 0.000 1.155 44 E HN 0.453 nan 8.360 nan 0.000 0.402 45 R N 2.921 123.415 120.500 -0.011 0.000 2.449 45 R HA 0.159 4.500 4.340 0.001 0.000 0.296 45 R C -0.092 176.210 176.300 0.003 0.000 1.047 45 R CA -0.181 55.915 56.100 -0.007 0.000 1.018 45 R CB 0.121 30.415 30.300 -0.011 0.000 0.962 45 R HN 0.457 nan 8.270 nan 0.000 0.428 46 I N 4.404 124.981 120.570 0.013 0.000 2.496 46 I HA 0.021 4.191 4.170 0.001 0.000 0.285 46 I C 0.604 176.728 176.117 0.012 0.000 1.080 46 I CA 0.194 61.507 61.300 0.021 0.000 1.404 46 I CB 1.066 39.088 38.000 0.037 0.000 1.403 46 I HN 0.593 nan 8.210 nan 0.000 0.539 47 E N 6.053 126.259 120.200 0.010 0.000 2.349 47 E HA 0.179 4.529 4.350 0.001 0.000 0.262 47 E C -0.069 176.532 176.600 0.001 0.000 1.088 47 E CA -0.647 55.757 56.400 0.006 0.000 0.899 47 E CB 0.481 30.184 29.700 0.005 0.000 1.044 47 E HN 0.397 nan 8.360 nan 0.000 0.420 48 K N -0.998 119.402 120.400 -0.000 0.000 3.088 48 K HA -0.177 4.143 4.320 0.001 0.000 0.273 48 K C -0.475 176.101 176.600 -0.040 0.000 1.111 48 K CA 0.056 56.334 56.287 -0.015 0.000 0.803 48 K CB -1.931 30.560 32.500 -0.016 0.000 1.226 48 K HN 0.227 nan 8.250 nan 0.000 0.485 49 V N 1.744 121.645 119.914 -0.022 0.000 2.599 49 V HA -0.049 4.072 4.120 0.001 0.000 0.300 49 V C 1.081 177.104 176.094 -0.119 0.000 1.034 49 V CA 0.627 62.897 62.300 -0.050 0.000 1.115 49 V CB 0.795 32.643 31.823 0.043 0.000 0.934 49 V HN 0.172 nan 8.190 nan 0.000 0.485 50 E N 3.158 123.126 120.200 -0.387 0.000 2.250 50 E HA 0.625 4.976 4.350 0.001 0.000 0.265 50 E C -0.931 175.275 176.600 -0.656 0.000 1.033 50 E CA -0.653 55.395 56.400 -0.588 0.000 0.888 50 E CB 1.516 30.753 29.700 -0.772 0.000 1.151 50 E HN 0.969 nan 8.360 nan 0.000 0.412 51 H N -2.386 116.403 119.070 -0.468 0.000 2.980 51 H HA 0.441 4.998 4.556 0.002 0.000 0.367 51 H C -0.707 174.567 175.328 -0.091 0.000 1.206 51 H CA -1.113 54.672 56.048 -0.438 0.000 1.126 51 H CB 0.835 29.990 29.762 -1.013 0.000 1.838 51 H HN 0.419 nan 8.280 nan 0.000 0.552 52 S N 0.633 116.425 115.700 0.153 0.000 2.617 52 S HA 0.128 4.599 4.470 0.001 0.000 0.259 52 S C -0.241 174.455 174.600 0.159 0.000 1.301 52 S CA -0.737 57.554 58.200 0.152 0.000 0.984 52 S CB 0.456 63.771 63.200 0.191 0.000 0.954 52 S HN 0.687 nan 8.310 nan 0.000 0.572 53 D N 0.625 121.086 120.400 0.101 0.000 2.302 53 D HA 0.217 4.858 4.640 0.001 0.000 0.248 53 D C 0.004 176.331 176.300 0.045 0.000 1.094 53 D CA -0.404 53.646 54.000 0.083 0.000 0.897 53 D CB 0.751 41.578 40.800 0.046 0.000 1.200 53 D HN 0.460 nan 8.370 nan 0.000 0.429 54 L N 2.146 123.392 121.223 0.038 0.000 2.700 54 L HA -0.042 4.299 4.340 0.001 0.000 0.276 54 L C 0.323 177.175 176.870 -0.031 0.000 1.200 54 L CA 1.123 55.969 54.840 0.010 0.000 0.951 54 L CB -0.141 41.929 42.059 0.018 0.000 1.226 54 L HN 0.238 nan 8.230 nan 0.000 0.489 55 S N 3.663 119.220 115.700 -0.239 0.000 2.811 55 S HA 0.911 5.382 4.470 0.001 0.000 0.311 55 S C -1.054 173.245 174.600 -0.503 0.000 1.152 55 S CA -0.451 57.490 58.200 -0.433 0.000 0.864 55 S CB 0.979 63.857 63.200 -0.536 0.000 1.226 55 S HN 0.474 nan 8.310 nan 0.000 0.541 56 F N -1.077 118.648 119.950 -0.374 0.000 2.686 56 F HA 0.808 5.336 4.527 0.001 0.000 0.311 56 F C -0.314 175.505 175.800 0.033 0.000 1.128 56 F CA -0.937 56.911 58.000 -0.252 0.000 0.946 56 F CB 0.880 39.624 39.000 -0.426 0.000 1.336 56 F HN 0.382 nan 8.300 nan 0.000 0.457 57 S N 0.299 116.180 115.700 0.302 0.000 2.738 57 S HA 0.285 4.755 4.470 0.001 0.000 0.284 57 S C 1.035 175.642 174.600 0.012 0.000 1.146 57 S CA -0.585 57.717 58.200 0.169 0.000 0.997 57 S CB 1.522 64.800 63.200 0.130 0.000 1.081 57 S HN 0.827 nan 8.310 nan 0.000 0.553 58 K N 0.920 121.266 120.400 -0.090 0.000 2.152 58 K HA -0.172 4.149 4.320 0.001 0.000 0.206 58 K C 0.757 177.121 176.600 -0.393 0.000 1.048 58 K CA 1.926 58.073 56.287 -0.234 0.000 0.933 58 K CB -0.203 32.203 32.500 -0.157 0.000 0.721 58 K HN 0.641 nan 8.250 nan 0.000 0.447 59 D N -1.816 118.451 120.400 -0.221 0.000 2.319 59 D HA -0.104 4.536 4.640 0.001 0.000 0.230 59 D C -0.239 176.031 176.300 -0.050 0.000 1.094 59 D CA 0.038 53.939 54.000 -0.165 0.000 0.856 59 D CB -0.570 40.216 40.800 -0.023 0.000 0.915 59 D HN 0.515 nan 8.370 nan 0.000 0.517 60 W N -0.165 121.105 121.300 -0.050 0.000 1.446 60 W HA -0.302 4.358 4.660 0.001 0.000 0.238 60 W C 0.529 176.847 176.519 -0.336 0.000 0.976 60 W CA 0.531 57.720 57.345 -0.259 0.000 0.404 60 W CB -2.335 26.912 29.460 -0.355 0.000 1.980 60 W HN 0.214 nan 8.180 nan 0.000 1.274 61 S N 0.996 116.712 115.700 0.026 0.000 2.572 61 S HA 0.510 4.980 4.470 0.001 0.000 0.279 61 S C -0.172 174.275 174.600 -0.253 0.000 1.341 61 S CA -0.491 57.684 58.200 -0.041 0.000 1.043 61 S CB 0.690 63.920 63.200 0.050 0.000 0.887 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.933 121.651 119.950 -0.386 0.000 2.370 62 F HA 0.562 5.089 4.527 0.001 0.000 0.324 62 F C 0.272 175.687 175.800 -0.641 0.000 1.116 62 F CA -0.538 57.078 58.000 -0.640 0.000 1.123 62 F CB 0.805 39.169 39.000 -1.059 0.000 1.238 62 F HN 0.761 nan 8.300 nan 0.000 0.536 63 Y N -0.350 119.883 120.300 -0.112 0.000 2.562 63 Y HA 0.856 5.406 4.550 0.001 0.000 0.345 63 Y C -1.997 174.008 175.900 0.174 0.000 1.045 63 Y CA -1.931 56.159 58.100 -0.018 0.000 1.028 63 Y CB 1.245 39.686 38.460 -0.031 0.000 1.297 63 Y HN 0.482 nan 8.280 nan 0.000 0.463 64 L N 3.203 124.673 121.223 0.411 0.000 2.506 64 L HA 0.503 4.843 4.340 0.001 0.000 0.257 64 L C -1.802 175.347 176.870 0.463 0.000 0.964 64 L CA -1.011 54.060 54.840 0.384 0.000 0.836 64 L CB 2.683 44.953 42.059 0.353 0.000 1.384 64 L HN 0.758 nan 8.230 nan 0.000 0.410 65 L N 1.886 123.365 121.223 0.425 0.000 2.313 65 L HA 0.588 4.929 4.340 0.001 0.000 0.283 65 L C -1.428 175.634 176.870 0.319 0.000 1.013 65 L CA 0.031 55.153 54.840 0.471 0.000 0.816 65 L CB 1.184 43.489 42.059 0.408 0.000 1.236 65 L HN 0.268 nan 8.230 nan 0.000 0.419 66 Y N 5.230 125.717 120.300 0.311 0.000 2.387 66 Y HA 0.657 5.208 4.550 0.002 0.000 0.336 66 Y C -0.673 175.360 175.900 0.222 0.000 1.067 66 Y CA -0.195 58.029 58.100 0.205 0.000 1.114 66 Y CB 1.581 40.095 38.460 0.089 0.000 1.208 66 Y HN 0.597 nan 8.280 nan 0.000 0.458 67 Y N -1.008 119.372 120.300 0.134 0.000 2.604 67 Y HA 0.714 5.264 4.550 0.000 0.000 0.331 67 Y C -1.122 174.830 175.900 0.087 0.000 1.158 67 Y CA -1.158 56.980 58.100 0.063 0.000 1.056 67 Y CB 1.688 40.181 38.460 0.055 0.000 1.330 67 Y HN 0.573 nan 8.280 nan 0.000 0.457 68 T N 1.230 115.891 114.554 0.178 0.000 2.885 68 T HA 0.221 4.571 4.350 0.001 0.000 0.322 68 T C -1.722 172.938 174.700 -0.068 0.000 1.387 68 T CA -0.709 61.429 62.100 0.063 0.000 1.041 68 T CB 1.674 70.513 68.868 -0.048 0.000 1.287 68 T HN 0.935 nan 8.240 nan 0.000 0.491 69 E N 2.543 122.575 120.200 -0.281 0.000 2.414 69 E HA 0.350 4.700 4.350 0.001 0.000 0.263 69 E C -0.994 175.506 176.600 -0.168 0.000 1.000 69 E CA 0.150 56.209 56.400 -0.569 0.000 0.914 69 E CB 0.243 29.660 29.700 -0.472 0.000 0.948 69 E HN 0.472 nan 8.360 nan 0.000 0.444 70 F N 0.304 119.981 119.950 -0.455 0.000 2.686 70 F HA 0.472 4.999 4.527 0.001 0.000 0.311 70 F C -1.334 174.294 175.800 -0.287 0.000 1.128 70 F CA -1.320 56.465 58.000 -0.358 0.000 0.946 70 F CB 1.325 39.985 39.000 -0.567 0.000 1.336 70 F HN 0.050 nan 8.300 nan 0.000 0.457 71 T N 4.113 118.361 114.554 -0.511 0.000 3.060 71 T HA 0.414 4.765 4.350 0.001 0.000 0.367 71 T C -2.816 171.595 174.700 -0.482 0.000 1.229 71 T CA -1.114 60.690 62.100 -0.493 0.000 1.104 71 T CB 0.713 69.462 68.868 -0.199 0.000 1.083 71 T HN 0.393 nan 8.240 nan 0.000 0.524 72 P HA 0.182 nan 4.420 nan 0.000 0.267 72 P C 0.144 177.456 177.300 0.020 0.000 1.200 72 P CA 0.019 62.964 63.100 -0.257 0.000 0.772 72 P CB 0.522 32.144 31.700 -0.129 0.000 0.855 73 T N -2.395 112.267 114.554 0.181 0.000 2.773 73 T HA 0.283 4.634 4.350 0.001 0.000 0.278 73 T C 1.017 175.811 174.700 0.157 0.000 1.011 73 T CA -0.649 61.528 62.100 0.128 0.000 1.014 73 T CB 1.428 70.356 68.868 0.099 0.000 1.293 73 T HN 0.380 nan 8.240 nan 0.000 0.554 74 E N 0.557 120.817 120.200 0.100 0.000 2.051 74 E HA -0.165 4.186 4.350 0.001 0.000 0.192 74 E C 1.806 178.461 176.600 0.092 0.000 0.991 74 E CA 1.501 57.953 56.400 0.086 0.000 0.799 74 E CB -0.037 29.694 29.700 0.052 0.000 0.748 74 E HN 0.711 nan 8.360 nan 0.000 0.449 75 K N -0.340 120.108 120.400 0.081 0.000 2.308 75 K HA 0.086 4.407 4.320 0.001 0.000 0.197 75 K C 0.142 176.778 176.600 0.060 0.000 1.049 75 K CA 0.106 56.428 56.287 0.059 0.000 0.991 75 K CB 0.194 32.715 32.500 0.035 0.000 0.836 75 K HN -0.115 nan 8.250 nan 0.000 0.500 76 D N 3.239 123.688 120.400 0.081 0.000 2.450 76 D HA 0.034 4.674 4.640 0.001 0.000 0.247 76 D C -0.601 175.724 176.300 0.043 0.000 1.162 76 D CA 0.574 54.580 54.000 0.010 0.000 0.879 76 D CB 0.824 41.648 40.800 0.039 0.000 1.163 76 D HN 0.224 nan 8.370 nan 0.000 0.472 77 E N 1.791 121.933 120.200 -0.096 0.000 2.175 77 E HA 0.314 4.665 4.350 0.001 0.000 0.278 77 E C -0.697 175.814 176.600 -0.148 0.000 0.969 77 E CA -0.579 55.829 56.400 0.013 0.000 0.796 77 E CB 1.187 30.895 29.700 0.013 0.000 1.104 77 E HN 0.350 nan 8.360 nan 0.000 0.395 78 Y N 0.686 121.154 120.300 0.281 0.000 2.562 78 Y HA 0.712 5.263 4.550 0.001 0.000 0.343 78 Y C 0.133 176.145 175.900 0.187 0.000 1.025 78 Y CA -0.698 57.511 58.100 0.181 0.000 1.082 78 Y CB 2.243 40.746 38.460 0.071 0.000 1.264 78 Y HN 0.605 nan 8.280 nan 0.000 0.478 79 A N 0.284 123.252 122.820 0.246 0.000 2.601 79 A HA 0.619 4.940 4.320 0.001 0.000 0.291 79 A C -1.965 175.668 177.584 0.081 0.000 1.075 79 A CA -0.743 51.392 52.037 0.164 0.000 0.671 79 A CB 0.958 20.024 19.000 0.110 0.000 1.277 79 A HN 0.820 nan 8.150 nan 0.000 0.417 80 c N 0.674 119.311 118.600 0.062 0.000 2.379 80 c HA 0.844 5.415 4.570 0.001 0.000 0.323 80 c C 0.081 174.163 174.090 -0.014 0.000 1.262 80 c CA -0.425 55.908 56.329 0.006 0.000 1.581 80 c CB 0.386 42.909 42.510 0.021 0.000 2.221 80 c HN 0.888 nan 8.230 nan 0.000 0.497 81 R N 4.540 125.007 120.500 -0.056 0.000 2.343 81 R HA 0.758 5.099 4.340 0.001 0.000 0.320 81 R C -1.617 174.617 176.300 -0.110 0.000 0.956 81 R CA -0.310 55.753 56.100 -0.062 0.000 0.836 81 R CB 1.237 31.505 30.300 -0.054 0.000 1.151 81 R HN 0.659 nan 8.270 nan 0.000 0.450 82 V N 4.323 124.179 119.914 -0.097 0.000 2.540 82 V HA 0.412 4.532 4.120 0.001 0.000 0.302 82 V C -0.643 175.393 176.094 -0.096 0.000 1.035 82 V CA -0.974 61.246 62.300 -0.134 0.000 0.873 82 V CB 1.800 33.539 31.823 -0.139 0.000 0.992 82 V HN 0.732 nan 8.190 nan 0.000 0.428 83 N N 2.367 121.006 118.700 -0.103 0.000 2.269 83 N HA 0.545 5.286 4.740 0.001 0.000 0.304 83 N C -1.288 174.212 175.510 -0.016 0.000 1.072 83 N CA -0.416 52.601 53.050 -0.055 0.000 0.802 83 N CB 1.689 40.140 38.487 -0.061 0.000 1.348 83 N HN 0.916 nan 8.380 nan 0.000 0.484 84 H N 1.697 120.700 119.070 -0.111 0.000 3.042 84 H HA 0.173 4.729 4.556 0.001 0.000 0.346 84 H C -0.075 175.222 175.328 -0.051 0.000 1.294 84 H CA -0.484 55.500 56.048 -0.106 0.000 1.141 84 H CB 1.635 31.313 29.762 -0.140 0.000 1.872 84 H HN 0.269 nan 8.280 nan 0.000 0.541 85 V N 2.877 122.433 119.914 -0.598 0.000 2.568 85 V HA -0.203 3.918 4.120 0.001 0.000 0.253 85 V C 2.033 178.087 176.094 -0.068 0.000 1.072 85 V CA 2.940 65.070 62.300 -0.284 0.000 1.084 85 V CB -0.593 31.055 31.823 -0.292 0.000 0.676 85 V HN 0.879 nan 8.190 nan 0.000 0.469 86 T N -2.267 112.359 114.554 0.120 0.000 3.148 86 T HA 0.195 4.546 4.350 0.001 0.000 0.253 86 T C 0.443 175.211 174.700 0.114 0.000 1.134 86 T CA 0.117 62.322 62.100 0.174 0.000 1.051 86 T CB -0.357 68.673 68.868 0.270 0.000 0.959 86 T HN 0.336 nan 8.240 nan 0.000 0.525 87 L N 2.149 123.423 121.223 0.086 0.000 2.305 87 L HA 0.383 4.723 4.340 0.001 0.000 0.284 87 L C 1.458 178.341 176.870 0.021 0.000 1.013 87 L CA -0.750 54.120 54.840 0.050 0.000 0.819 87 L CB 1.940 44.028 42.059 0.047 0.000 1.227 87 L HN 0.191 nan 8.230 nan 0.000 0.417 88 S N 1.845 117.555 115.700 0.016 0.000 2.383 88 S HA -0.116 4.354 4.470 0.001 0.000 0.227 88 S C 0.519 175.119 174.600 0.000 0.000 1.026 88 S CA 0.467 58.671 58.200 0.007 0.000 0.981 88 S CB -0.201 63.004 63.200 0.008 0.000 0.818 88 S HN 0.747 nan 8.310 nan 0.000 0.472 89 Q N 0.272 120.073 119.800 0.001 0.000 2.528 89 Q HA 0.673 5.014 4.340 0.001 0.000 0.289 89 Q C -3.427 172.568 176.000 -0.007 0.000 1.091 89 Q CA -2.873 52.927 55.803 -0.005 0.000 0.797 89 Q CB 0.565 29.300 28.738 -0.004 0.000 1.466 89 Q HN -0.039 nan 8.270 nan 0.000 0.436 90 P HA 0.074 nan 4.420 nan 0.000 0.268 90 P C -1.165 176.125 177.300 -0.016 0.000 1.205 90 P CA -0.207 62.880 63.100 -0.022 0.000 0.771 90 P CB 0.470 32.152 31.700 -0.030 0.000 0.858 91 K N 3.469 123.857 120.400 -0.020 0.000 2.211 91 K HA 0.426 4.747 4.320 0.001 0.000 0.275 91 K C -0.901 175.693 176.600 -0.011 0.000 1.024 91 K CA -0.195 56.086 56.287 -0.011 0.000 0.887 91 K CB 0.055 32.550 32.500 -0.009 0.000 1.084 91 K HN 0.344 nan 8.250 nan 0.000 0.463 92 I N 5.066 125.638 120.570 0.003 0.000 2.339 92 I HA 0.288 4.459 4.170 0.001 0.000 0.290 92 I C -0.794 175.342 176.117 0.032 0.000 0.994 92 I CA -1.320 59.988 61.300 0.013 0.000 1.191 92 I CB 1.810 39.818 38.000 0.013 0.000 1.343 92 I HN 0.251 nan 8.210 nan 0.000 0.458 93 V N 6.818 126.761 119.914 0.048 0.000 2.357 93 V HA 0.265 4.386 4.120 0.001 0.000 0.284 93 V C 0.213 176.373 176.094 0.111 0.000 1.018 93 V CA -0.959 61.386 62.300 0.075 0.000 0.841 93 V CB 1.447 33.322 31.823 0.087 0.000 0.991 93 V HN 0.638 nan 8.190 nan 0.000 0.437 94 K N 3.599 124.065 120.400 0.110 0.000 2.368 94 K HA 0.091 4.412 4.320 0.001 0.000 0.282 94 K C -0.365 176.365 176.600 0.216 0.000 1.035 94 K CA -0.331 56.045 56.287 0.148 0.000 0.973 94 K CB 0.849 33.407 32.500 0.096 0.000 0.957 94 K HN 0.683 nan 8.250 nan 0.000 0.474 95 W N 4.467 125.825 121.300 0.097 0.000 2.308 95 W HA -0.023 4.638 4.660 0.002 0.000 0.324 95 W C -0.293 176.300 176.519 0.124 0.000 1.387 95 W CA 0.212 57.625 57.345 0.113 0.000 1.250 95 W CB 0.306 29.841 29.460 0.127 0.000 1.257 95 W HN 0.451 nan 8.180 nan 0.000 0.554 96 D N 5.785 125.840 120.400 -0.575 0.000 2.505 96 D HA 0.149 4.790 4.640 0.001 0.000 0.250 96 D C 1.221 177.035 176.300 -0.811 0.000 1.164 96 D CA -0.657 52.981 54.000 -0.604 0.000 0.870 96 D CB 1.143 41.809 40.800 -0.225 0.000 1.160 96 D HN 0.647 nan 8.370 nan 0.000 0.549 97 R N 2.103 121.999 120.500 -1.008 0.000 2.293 97 R HA -0.050 4.291 4.340 0.001 0.000 0.219 97 R C -0.267 175.936 176.300 -0.163 0.000 1.091 97 R CA 0.802 56.568 56.100 -0.557 0.000 1.004 97 R CB 0.035 30.090 30.300 -0.408 0.000 0.865 97 R HN 0.147 nan 8.270 nan 0.000 0.469 98 D N 0.108 120.410 120.400 -0.164 0.000 2.325 98 D HA 0.221 4.862 4.640 0.001 0.000 0.225 98 D C 0.197 176.480 176.300 -0.029 0.000 1.096 98 D CA 0.430 54.391 54.000 -0.064 0.000 0.844 98 D CB 0.342 41.103 40.800 -0.065 0.000 0.925 98 D HN 0.276 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.592 119.600 -0.014 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.316 55.300 0.027 0.000 0.988 99 M CB 0.000 32.610 32.600 0.017 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411