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 3cii_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 0.000 176.277 176.300 -0.038 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 I N 3.010 123.526 120.570 -0.091 0.000 2.519 1 I HA 0.265 4.435 4.170 0.000 0.000 0.287 1 I C 0.096 176.220 176.117 0.012 0.000 1.047 1 I CA -0.170 61.081 61.300 -0.080 0.000 1.381 1 I CB 1.271 39.153 38.000 -0.196 0.000 1.417 1 I HN 0.587 nan 8.210 nan 0.000 0.540 2 Q N 6.519 126.357 119.800 0.063 0.000 2.394 2 Q HA 0.409 4.749 4.340 0.000 0.000 0.261 2 Q C -0.837 175.258 176.000 0.159 0.000 1.023 2 Q CA -0.588 55.306 55.803 0.150 0.000 0.720 2 Q CB 2.117 30.934 28.738 0.132 0.000 1.241 2 Q HN 0.516 nan 8.270 nan 0.000 0.483 3 R N 0.710 121.334 120.500 0.206 0.000 2.457 3 R HA 0.433 4.773 4.340 0.000 0.000 0.284 3 R C -0.402 176.006 176.300 0.181 0.000 1.024 3 R CA -0.160 56.038 56.100 0.163 0.000 1.025 3 R CB 1.291 31.672 30.300 0.136 0.000 1.063 3 R HN 0.347 nan 8.270 nan 0.000 0.493 4 T N 5.036 119.660 114.554 0.117 0.000 2.845 4 T HA 0.285 4.635 4.350 0.000 0.000 0.288 4 T C -2.293 172.435 174.700 0.048 0.000 0.980 4 T CA -1.298 60.843 62.100 0.068 0.000 1.071 4 T CB 1.391 70.297 68.868 0.063 0.000 0.941 4 T HN 0.408 nan 8.240 nan 0.000 0.487 5 P HA 0.310 nan 4.420 nan 0.000 0.285 5 P C -0.980 176.323 177.300 0.005 0.000 1.259 5 P CA -0.679 62.403 63.100 -0.031 0.000 0.794 5 P CB 0.792 32.264 31.700 -0.381 0.000 0.940 6 K N 3.858 124.296 120.400 0.065 0.000 2.316 6 K HA 0.470 4.790 4.320 0.000 0.000 0.267 6 K C -0.117 176.522 176.600 0.066 0.000 1.025 6 K CA -0.587 55.737 56.287 0.062 0.000 0.896 6 K CB 0.884 33.433 32.500 0.081 0.000 1.124 6 K HN 0.457 nan 8.250 nan 0.000 0.451 7 I N 2.919 123.529 120.570 0.066 0.000 2.321 7 I HA 0.163 4.333 4.170 0.000 0.000 0.291 7 I C 0.014 176.227 176.117 0.160 0.000 0.998 7 I CA -0.604 60.750 61.300 0.090 0.000 1.227 7 I CB 1.131 39.160 38.000 0.049 0.000 1.368 7 I HN 0.322 nan 8.210 nan 0.000 0.466 8 Q N 5.829 125.785 119.800 0.260 0.000 2.325 8 Q HA 0.565 4.905 4.340 0.000 0.000 0.270 8 Q C -1.240 175.036 176.000 0.460 0.000 1.020 8 Q CA -0.773 55.228 55.803 0.330 0.000 0.785 8 Q CB 3.295 32.229 28.738 0.326 0.000 1.259 8 Q HN 0.449 nan 8.270 nan 0.000 0.452 9 V N 4.078 124.240 119.914 0.413 0.000 2.417 9 V HA 0.575 4.695 4.120 0.000 0.000 0.291 9 V C -0.948 175.470 176.094 0.540 0.000 1.024 9 V CA -0.722 61.802 62.300 0.373 0.000 0.861 9 V CB 0.325 32.311 31.823 0.272 0.000 0.985 9 V HN 0.718 nan 8.190 nan 0.000 0.436 10 Y N 1.514 121.885 120.300 0.118 0.000 2.689 10 Y HA 0.788 5.338 4.550 0.000 0.000 0.333 10 Y C -0.289 175.512 175.900 -0.165 0.000 1.208 10 Y CA -1.579 56.600 58.100 0.132 0.000 1.055 10 Y CB 1.035 39.595 38.460 0.166 0.000 1.304 10 Y HN 0.519 nan 8.280 nan 0.000 0.455 11 S N 0.738 116.482 115.700 0.074 0.000 2.508 11 S HA 0.442 4.912 4.470 0.000 0.000 0.284 11 S C 0.666 175.353 174.600 0.145 0.000 1.192 11 S CA -0.795 57.393 58.200 -0.020 0.000 1.070 11 S CB 2.139 65.436 63.200 0.163 0.000 1.004 11 S HN 0.923 nan 8.310 nan 0.000 0.493 12 R N 0.897 121.447 120.500 0.084 0.000 2.096 12 R HA -0.022 4.318 4.340 0.000 0.000 0.235 12 R C -0.120 176.084 176.300 -0.160 0.000 1.127 12 R CA 1.403 57.502 56.100 -0.003 0.000 0.968 12 R CB -0.070 30.231 30.300 0.001 0.000 0.861 12 R HN 0.820 nan 8.270 nan 0.000 0.440 13 H N -1.030 118.109 119.070 0.116 0.000 2.710 13 H HA 0.333 4.889 4.556 0.000 0.000 0.361 13 H C -2.349 173.058 175.328 0.133 0.000 1.175 13 H CA -2.382 53.724 56.048 0.097 0.000 1.206 13 H CB 1.128 30.930 29.762 0.067 0.000 1.750 13 H HN -0.008 nan 8.280 nan 0.000 0.553 14 P HA -0.028 nan 4.420 nan 0.000 0.261 14 P C -0.658 176.765 177.300 0.206 0.000 1.173 14 P CA 0.095 63.312 63.100 0.195 0.000 0.760 14 P CB 0.119 31.902 31.700 0.139 0.000 0.783 15 A N 4.275 127.247 122.820 0.254 0.000 2.770 15 A HA 0.034 4.354 4.320 0.000 0.000 0.292 15 A C 0.549 178.233 177.584 0.167 0.000 1.604 15 A CA 0.077 52.286 52.037 0.288 0.000 1.271 15 A CB -0.841 18.442 19.000 0.472 0.000 1.075 15 A HN 0.487 nan 8.150 nan 0.000 0.573 16 E N 1.892 122.152 120.200 0.100 0.000 2.197 16 E HA 0.191 4.541 4.350 0.000 0.000 0.281 16 E C -0.658 175.951 176.600 0.015 0.000 0.995 16 E CA -0.833 55.598 56.400 0.051 0.000 0.808 16 E CB 0.904 30.622 29.700 0.029 0.000 1.093 16 E HN 0.659 nan 8.360 nan 0.000 0.394 17 N N 0.738 119.451 118.700 0.021 0.000 2.530 17 N HA 0.199 4.939 4.740 0.000 0.000 0.273 17 N C 0.968 176.467 175.510 -0.019 0.000 1.173 17 N CA 1.012 54.066 53.050 0.005 0.000 0.967 17 N CB 1.168 39.670 38.487 0.026 0.000 1.109 17 N HN 0.785 nan 8.380 nan 0.000 0.453 18 G N 0.629 109.407 108.800 -0.037 0.000 2.458 18 G HA2 -0.331 3.629 3.960 0.000 0.000 0.237 18 G HA3 -0.331 3.629 3.960 0.000 0.000 0.237 18 G C 0.375 175.240 174.900 -0.058 0.000 1.113 18 G CA 0.485 45.562 45.100 -0.038 0.000 0.655 18 G HN 0.633 nan 8.290 nan 0.000 0.513 19 K N 1.295 121.657 120.400 -0.063 0.000 2.098 19 K HA 0.570 4.890 4.320 0.000 0.000 0.257 19 K C 0.748 177.284 176.600 -0.107 0.000 0.999 19 K CA 0.251 56.498 56.287 -0.068 0.000 0.924 19 K CB 0.974 33.443 32.500 -0.052 0.000 1.028 19 K HN 0.236 nan 8.250 nan 0.000 0.466 20 S N 1.779 117.428 115.700 -0.085 0.000 2.560 20 S HA 0.072 4.542 4.470 0.000 0.000 0.284 20 S C -0.432 174.126 174.600 -0.069 0.000 1.327 20 S CA -0.169 57.982 58.200 -0.082 0.000 1.055 20 S CB 0.102 63.290 63.200 -0.020 0.000 0.868 20 S HN 0.673 nan 8.310 nan 0.000 0.506 21 N N 1.834 120.496 118.700 -0.063 0.000 2.927 21 N HA 0.406 5.146 4.740 0.000 0.000 0.248 21 N C -2.052 173.654 175.510 0.328 0.000 1.443 21 N CA -0.491 52.620 53.050 0.103 0.000 0.870 21 N CB 1.111 39.549 38.487 -0.081 0.000 1.444 21 N HN 0.565 nan 8.380 nan 0.000 0.519 22 F N 1.011 121.111 119.950 0.250 0.000 2.495 22 F HA 0.494 5.021 4.527 0.000 0.000 0.327 22 F C 0.121 175.956 175.800 0.058 0.000 1.103 22 F CA -0.966 57.155 58.000 0.201 0.000 0.949 22 F CB 1.671 40.725 39.000 0.090 0.000 1.142 22 F HN 0.233 nan 8.300 nan 0.000 0.457 23 L N 4.967 126.045 121.223 -0.243 0.000 2.282 23 L HA 0.512 4.852 4.340 0.000 0.000 0.288 23 L C -1.042 175.577 176.870 -0.418 0.000 1.033 23 L CA -0.275 54.122 54.840 -0.737 0.000 0.807 23 L CB 0.773 41.903 42.059 -1.547 0.000 1.209 23 L HN 0.463 nan 8.230 nan 0.000 0.423 24 N N 3.784 122.171 118.700 -0.521 0.000 2.314 24 N HA 0.416 5.156 4.740 0.000 0.000 0.304 24 N C -1.604 173.666 175.510 -0.402 0.000 1.073 24 N CA -0.316 52.432 53.050 -0.503 0.000 0.822 24 N CB 2.029 39.914 38.487 -1.003 0.000 1.280 24 N HN 0.623 nan 8.380 nan 0.000 0.489 25 c N 3.328 121.885 118.600 -0.072 0.000 2.346 25 c HA 0.414 4.984 4.570 0.000 0.000 0.326 25 c C -0.986 173.298 174.090 0.323 0.000 1.224 25 c CA -0.697 55.699 56.329 0.113 0.000 1.408 25 c CB -1.039 41.517 42.510 0.076 0.000 2.089 25 c HN 0.710 nan 8.230 nan 0.000 0.456 26 Y N 7.003 127.481 120.300 0.296 0.000 2.402 26 Y HA 0.573 5.123 4.550 0.000 0.000 0.332 26 Y C -0.056 176.025 175.900 0.302 0.000 0.960 26 Y CA -0.628 57.684 58.100 0.354 0.000 1.228 26 Y CB 0.984 39.709 38.460 0.443 0.000 1.120 26 Y HN 0.652 nan 8.280 nan 0.000 0.491 27 V N 3.235 123.137 119.914 -0.020 0.000 2.644 27 V HA 0.919 5.039 4.120 0.000 0.000 0.295 27 V C -0.343 175.668 176.094 -0.138 0.000 1.053 27 V CA -0.093 62.180 62.300 -0.045 0.000 0.987 27 V CB 1.021 32.838 31.823 -0.010 0.000 1.006 27 V HN 0.869 nan 8.190 nan 0.000 0.472 28 S N 0.943 116.671 115.700 0.047 0.000 2.596 28 S HA 0.773 5.243 4.470 0.000 0.000 0.270 28 S C 0.584 175.322 174.600 0.231 0.000 1.155 28 S CA -0.026 58.209 58.200 0.058 0.000 0.827 28 S CB 1.138 64.264 63.200 -0.123 0.000 1.130 28 S HN 2.643 nan 8.310 nan 0.000 0.467 29 G N 0.476 109.347 108.800 0.118 0.000 2.168 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 29 G C -0.193 174.772 174.900 0.108 0.000 0.997 29 G CA 0.835 45.983 45.100 0.081 0.000 0.708 29 G HN 1.665 nan 8.290 nan 0.000 0.520 30 F N -2.008 117.961 119.950 0.032 0.000 2.440 30 F HA 0.833 5.360 4.527 0.000 0.000 0.328 30 F C 0.802 176.649 175.800 0.079 0.000 1.070 30 F CA -1.227 56.769 58.000 -0.006 0.000 1.011 30 F CB 0.864 39.733 39.000 -0.218 0.000 1.226 30 F HN -0.010 nan 8.300 nan 0.000 0.491 31 H N 0.390 119.523 119.070 0.106 0.000 2.373 31 H HA 0.349 4.905 4.556 0.000 0.000 0.290 31 H C -2.153 173.303 175.328 0.215 0.000 0.989 31 H CA -0.036 55.955 56.048 -0.094 0.000 1.250 31 H CB -0.029 29.660 29.762 -0.121 0.000 1.477 31 H HN 0.381 nan 8.280 nan 0.000 0.551 32 P HA -0.004 nan 4.420 nan 0.000 0.266 32 P C 0.690 178.326 177.300 0.562 0.000 1.215 32 P CA 0.508 63.844 63.100 0.393 0.000 0.763 32 P CB 0.821 32.688 31.700 0.277 0.000 0.806 33 S N 1.387 117.354 115.700 0.446 0.000 2.402 33 S HA -0.110 4.360 4.470 0.000 0.000 0.229 33 S C 0.625 175.398 174.600 0.288 0.000 1.021 33 S CA 0.725 59.157 58.200 0.387 0.000 0.974 33 S CB -0.748 62.469 63.200 0.028 0.000 0.800 33 S HN 0.338 nan 8.310 nan 0.000 0.484 34 D N 1.822 122.327 120.400 0.176 0.000 2.540 34 D HA 0.355 4.995 4.640 0.000 0.000 0.237 34 D C -0.462 175.885 176.300 0.078 0.000 1.181 34 D CA 0.259 54.306 54.000 0.080 0.000 1.119 34 D CB -0.352 40.458 40.800 0.017 0.000 1.119 34 D HN 0.454 nan 8.370 nan 0.000 0.498 35 I N 0.580 121.229 120.570 0.131 0.000 2.607 35 I HA 0.295 4.465 4.170 0.000 0.000 0.305 35 I C -0.094 176.005 176.117 -0.030 0.000 0.995 35 I CA -0.704 60.628 61.300 0.055 0.000 1.148 35 I CB 1.432 39.363 38.000 -0.115 0.000 1.323 35 I HN -0.012 nan 8.210 nan 0.000 0.461 36 E N 4.538 124.681 120.200 -0.095 0.000 2.266 36 E HA 0.610 4.960 4.350 0.000 0.000 0.268 36 E C -1.620 174.827 176.600 -0.256 0.000 0.879 36 E CA -0.764 55.550 56.400 -0.143 0.000 0.762 36 E CB 2.852 32.486 29.700 -0.108 0.000 1.199 36 E HN 0.270 nan 8.360 nan 0.000 0.422 37 V N 2.245 121.914 119.914 -0.409 0.000 2.760 37 V HA 0.432 4.552 4.120 0.000 0.000 0.309 37 V C -1.108 174.699 176.094 -0.478 0.000 1.077 37 V CA -0.835 61.096 62.300 -0.614 0.000 0.910 37 V CB 2.279 33.268 31.823 -1.390 0.000 1.008 37 V HN 0.659 nan 8.190 nan 0.000 0.424 38 D N 2.813 123.027 120.400 -0.310 0.000 2.934 38 D HA 0.587 5.227 4.640 0.000 0.000 0.230 38 D C -1.079 175.145 176.300 -0.127 0.000 1.204 38 D CA -0.266 53.623 54.000 -0.185 0.000 0.873 38 D CB 2.568 43.296 40.800 -0.120 0.000 1.645 38 D HN 0.333 nan 8.370 nan 0.000 0.502 39 L N 2.100 123.273 121.223 -0.083 0.000 2.295 39 L HA 0.546 4.886 4.340 0.000 0.000 0.285 39 L C -0.486 176.379 176.870 -0.010 0.000 1.035 39 L CA -0.742 54.069 54.840 -0.048 0.000 0.806 39 L CB 1.206 43.225 42.059 -0.066 0.000 1.214 39 L HN 0.138 nan 8.230 nan 0.000 0.426 40 L N 4.200 125.436 121.223 0.022 0.000 2.343 40 L HA 0.433 4.773 4.340 0.000 0.000 0.278 40 L C -0.186 176.688 176.870 0.007 0.000 0.996 40 L CA -0.368 54.480 54.840 0.013 0.000 0.831 40 L CB 1.790 43.846 42.059 -0.005 0.000 1.232 40 L HN 0.473 nan 8.230 nan 0.000 0.413 41 K N 3.836 124.216 120.400 -0.034 0.000 2.268 41 K HA 0.272 4.592 4.320 0.000 0.000 0.276 41 K C -0.027 176.457 176.600 -0.193 0.000 1.080 41 K CA -0.187 55.958 56.287 -0.237 0.000 0.910 41 K CB 0.105 32.554 32.500 -0.085 0.000 1.163 41 K HN 0.689 nan 8.250 nan 0.000 0.465 42 N N 3.308 121.869 118.700 -0.232 0.000 2.735 42 N HA -0.239 4.501 4.740 0.000 0.000 0.248 42 N C 0.382 175.849 175.510 -0.071 0.000 1.083 42 N CA 0.450 53.422 53.050 -0.129 0.000 0.703 42 N CB -1.007 37.414 38.487 -0.109 0.000 1.005 42 N HN 1.016 nan 8.380 nan 0.000 0.550 43 G N -0.615 108.150 108.800 -0.059 0.000 2.157 43 G HA2 -0.346 3.614 3.960 0.000 0.000 0.248 43 G HA3 -0.346 3.614 3.960 0.000 0.000 0.248 43 G C -0.251 174.630 174.900 -0.030 0.000 0.979 43 G CA 0.445 45.524 45.100 -0.035 0.000 0.650 43 G HN 0.596 nan 8.290 nan 0.000 0.529 44 E N 0.605 120.785 120.200 -0.034 0.000 2.158 44 E HA 0.499 4.849 4.350 0.000 0.000 0.271 44 E C 0.874 177.464 176.600 -0.017 0.000 0.911 44 E CA -1.143 55.243 56.400 -0.024 0.000 0.767 44 E CB 0.624 30.311 29.700 -0.022 0.000 1.120 44 E HN 0.547 nan 8.360 nan 0.000 0.405 45 R N 4.137 124.626 120.500 -0.018 0.000 2.489 45 R HA 0.235 4.575 4.340 0.000 0.000 0.287 45 R C -0.249 176.045 176.300 -0.009 0.000 1.053 45 R CA -0.202 55.887 56.100 -0.019 0.000 1.036 45 R CB 0.152 30.435 30.300 -0.029 0.000 0.966 45 R HN 0.345 nan 8.270 nan 0.000 0.432 46 I N 2.693 123.261 120.570 -0.004 0.000 2.519 46 I HA 0.031 4.201 4.170 0.000 0.000 0.287 46 I C 1.040 177.152 176.117 -0.009 0.000 1.047 46 I CA -0.298 61.004 61.300 0.003 0.000 1.381 46 I CB 1.442 39.450 38.000 0.013 0.000 1.417 46 I HN 0.761 nan 8.210 nan 0.000 0.540 47 E N 3.447 123.642 120.200 -0.007 0.000 2.060 47 E HA -0.019 4.331 4.350 0.000 0.000 0.189 47 E C 0.492 177.083 176.600 -0.014 0.000 0.974 47 E CA 0.783 57.177 56.400 -0.011 0.000 0.808 47 E CB 0.146 29.842 29.700 -0.008 0.000 0.768 47 E HN 0.403 nan 8.360 nan 0.000 0.453 48 K N 1.925 122.314 120.400 -0.019 0.000 2.751 48 K HA 0.157 4.477 4.320 0.000 0.000 0.252 48 K C -1.115 175.453 176.600 -0.053 0.000 1.277 48 K CA -0.178 56.091 56.287 -0.030 0.000 1.226 48 K CB 0.361 32.844 32.500 -0.028 0.000 1.658 48 K HN -0.069 nan 8.250 nan 0.000 0.303 49 V N 1.667 121.558 119.914 -0.038 0.000 2.465 49 V HA 0.182 4.302 4.120 0.000 0.000 0.279 49 V C 0.200 176.243 176.094 -0.085 0.000 1.045 49 V CA -0.635 61.638 62.300 -0.046 0.000 0.938 49 V CB 1.374 33.227 31.823 0.049 0.000 0.986 49 V HN 0.430 nan 8.190 nan 0.000 0.467 50 E N 2.805 122.833 120.200 -0.287 0.000 2.191 50 E HA 0.560 4.910 4.350 0.000 0.000 0.274 50 E C -0.925 175.361 176.600 -0.524 0.000 0.948 50 E CA -0.678 55.479 56.400 -0.406 0.000 0.802 50 E CB 1.766 31.085 29.700 -0.635 0.000 1.137 50 E HN 0.977 nan 8.360 nan 0.000 0.397 51 H N -1.227 117.523 119.070 -0.534 0.000 2.679 51 H HA 0.538 5.094 4.556 0.000 0.000 0.367 51 H C -0.529 174.615 175.328 -0.307 0.000 1.162 51 H CA -1.177 54.460 56.048 -0.684 0.000 1.181 51 H CB 1.293 30.463 29.762 -0.986 0.000 1.693 51 H HN 0.401 nan 8.280 nan 0.000 0.538 52 S N 1.837 117.394 115.700 -0.239 0.000 2.592 52 S HA 0.067 4.537 4.470 0.000 0.000 0.271 52 S C -0.268 174.198 174.600 -0.224 0.000 1.326 52 S CA -0.948 57.173 58.200 -0.132 0.000 1.024 52 S CB 0.640 63.856 63.200 0.027 0.000 0.921 52 S HN 0.700 nan 8.310 nan 0.000 0.527 53 D N 1.481 121.768 120.400 -0.189 0.000 2.390 53 D HA 0.136 4.776 4.640 0.000 0.000 0.249 53 D C 0.179 176.387 176.300 -0.154 0.000 1.144 53 D CA -0.273 53.623 54.000 -0.174 0.000 0.880 53 D CB 0.621 41.342 40.800 -0.132 0.000 1.182 53 D HN 0.516 nan 8.370 nan 0.000 0.451 54 L N 2.296 123.435 121.223 -0.139 0.000 2.559 54 L HA 0.087 4.427 4.340 0.000 0.000 0.274 54 L C -0.041 176.691 176.870 -0.230 0.000 1.205 54 L CA 0.739 55.457 54.840 -0.204 0.000 0.907 54 L CB 0.362 42.275 42.059 -0.243 0.000 1.153 54 L HN 0.243 nan 8.230 nan 0.000 0.490 55 S N 4.712 120.185 115.700 -0.378 0.000 2.549 55 S HA 0.807 5.277 4.470 0.000 0.000 0.280 55 S C -0.938 173.546 174.600 -0.193 0.000 1.109 55 S CA -0.706 57.263 58.200 -0.384 0.000 0.905 55 S CB 0.773 63.641 63.200 -0.553 0.000 1.081 55 S HN 0.515 nan 8.310 nan 0.000 0.477 56 F N 0.958 121.012 119.950 0.174 0.000 2.546 56 F HA 0.862 5.389 4.527 0.000 0.000 0.320 56 F C 0.197 176.185 175.800 0.313 0.000 1.076 56 F CA -0.830 57.372 58.000 0.337 0.000 0.928 56 F CB 1.075 40.286 39.000 0.351 0.000 1.189 56 F HN 0.405 nan 8.300 nan 0.000 0.465 57 S N 1.195 117.132 115.700 0.395 0.000 2.666 57 S HA 0.240 4.710 4.470 0.000 0.000 0.279 57 S C 1.122 175.720 174.600 -0.003 0.000 1.149 57 S CA -0.860 57.424 58.200 0.141 0.000 1.020 57 S CB 0.821 64.052 63.200 0.052 0.000 1.127 57 S HN 0.609 nan 8.310 nan 0.000 0.537 58 K N 1.415 121.751 120.400 -0.107 0.000 2.293 58 K HA -0.169 4.151 4.320 0.000 0.000 0.204 58 K C 0.557 176.898 176.600 -0.432 0.000 1.045 58 K CA 1.533 57.686 56.287 -0.224 0.000 0.933 58 K CB -0.481 31.926 32.500 -0.155 0.000 0.736 58 K HN 0.658 nan 8.250 nan 0.000 0.463 59 D N -3.194 116.988 120.400 -0.363 0.000 2.479 59 D HA -0.006 4.634 4.640 0.000 0.000 0.218 59 D C 0.100 176.201 176.300 -0.331 0.000 1.177 59 D CA -0.417 53.332 54.000 -0.418 0.000 0.830 59 D CB -0.484 40.225 40.800 -0.152 0.000 1.014 59 D HN 0.268 nan 8.370 nan 0.000 0.503 60 W N 0.265 121.606 121.300 0.068 0.000 1.440 60 W HA -0.284 4.376 4.660 0.000 0.000 0.242 60 W C 0.423 176.837 176.519 -0.175 0.000 0.991 60 W CA 0.305 57.614 57.345 -0.060 0.000 0.407 60 W CB -2.247 27.143 29.460 -0.116 0.000 1.999 60 W HN 0.182 nan 8.180 nan 0.000 1.219 61 S N 1.264 116.984 115.700 0.033 0.000 2.564 61 S HA 0.531 5.001 4.470 0.000 0.000 0.278 61 S C -0.156 174.344 174.600 -0.168 0.000 1.333 61 S CA -0.437 57.682 58.200 -0.135 0.000 1.048 61 S CB 0.742 63.925 63.200 -0.029 0.000 0.900 61 S HN 0.063 nan 8.310 nan 0.000 0.505 62 F N 1.857 121.582 119.950 -0.375 0.000 2.378 62 F HA 0.577 5.104 4.527 0.000 0.000 0.325 62 F C 0.206 175.728 175.800 -0.463 0.000 1.097 62 F CA -1.284 56.394 58.000 -0.536 0.000 1.079 62 F CB 0.786 39.207 39.000 -0.965 0.000 1.240 62 F HN 0.759 nan 8.300 nan 0.000 0.519 63 Y N -0.019 120.280 120.300 -0.002 0.000 2.401 63 Y HA 0.756 5.306 4.550 0.000 0.000 0.330 63 Y C -2.086 173.924 175.900 0.184 0.000 1.071 63 Y CA -1.351 56.794 58.100 0.074 0.000 1.049 63 Y CB 0.805 39.275 38.460 0.017 0.000 1.239 63 Y HN 0.449 nan 8.280 nan 0.000 0.437 64 L N 4.630 126.042 121.223 0.316 0.000 2.354 64 L HA 0.630 4.970 4.340 0.000 0.000 0.264 64 L C -1.430 175.664 176.870 0.374 0.000 1.008 64 L CA -1.339 53.673 54.840 0.287 0.000 0.819 64 L CB 2.363 44.664 42.059 0.404 0.000 1.339 64 L HN 0.733 nan 8.230 nan 0.000 0.420 65 L N 1.817 123.218 121.223 0.296 0.000 2.362 65 L HA 0.521 4.861 4.340 0.000 0.000 0.275 65 L C -1.635 175.335 176.870 0.167 0.000 0.998 65 L CA -0.145 54.916 54.840 0.368 0.000 0.820 65 L CB 1.510 43.801 42.059 0.387 0.000 1.270 65 L HN 0.274 nan 8.230 nan 0.000 0.415 66 Y N 5.470 125.902 120.300 0.220 0.000 2.332 66 Y HA 0.554 5.104 4.550 0.000 0.000 0.326 66 Y C -0.834 175.127 175.900 0.102 0.000 0.978 66 Y CA -0.474 57.692 58.100 0.109 0.000 1.205 66 Y CB 1.305 39.786 38.460 0.034 0.000 1.131 66 Y HN 0.584 nan 8.280 nan 0.000 0.462 67 Y N 0.066 120.416 120.300 0.083 0.000 2.602 67 Y HA 0.923 5.473 4.550 0.000 0.000 0.342 67 Y C -0.567 175.323 175.900 -0.016 0.000 1.029 67 Y CA -1.401 56.718 58.100 0.033 0.000 1.080 67 Y CB 2.127 40.674 38.460 0.145 0.000 1.284 67 Y HN 0.433 nan 8.280 nan 0.000 0.485 68 T N 0.235 114.799 114.554 0.016 0.000 2.886 68 T HA 0.203 4.553 4.350 0.000 0.000 0.330 68 T C -1.780 172.654 174.700 -0.444 0.000 1.488 68 T CA -0.763 61.225 62.100 -0.186 0.000 1.054 68 T CB 1.502 70.265 68.868 -0.175 0.000 1.348 68 T HN 0.955 nan 8.240 nan 0.000 0.489 69 E N 2.269 122.134 120.200 -0.557 0.000 2.373 69 E HA 0.527 4.877 4.350 0.000 0.000 0.267 69 E C -0.682 175.855 176.600 -0.105 0.000 1.032 69 E CA -0.337 55.728 56.400 -0.558 0.000 0.889 69 E CB 0.351 29.793 29.700 -0.430 0.000 0.984 69 E HN 0.449 nan 8.360 nan 0.000 0.425 70 F N 0.208 119.952 119.950 -0.343 0.000 2.985 70 F HA 0.571 5.098 4.527 0.000 0.000 0.322 70 F C -1.639 174.050 175.800 -0.184 0.000 1.187 70 F CA -1.137 56.711 58.000 -0.254 0.000 0.910 70 F CB 1.211 39.967 39.000 -0.407 0.000 1.411 70 F HN 0.148 nan 8.300 nan 0.000 0.492 71 T N 2.807 117.041 114.554 -0.535 0.000 3.066 71 T HA 0.469 4.819 4.350 0.000 0.000 0.318 71 T C -3.041 171.403 174.700 -0.426 0.000 0.979 71 T CA -0.907 60.873 62.100 -0.533 0.000 1.025 71 T CB 1.564 70.319 68.868 -0.189 0.000 1.002 71 T HN 0.548 nan 8.240 nan 0.000 0.453 72 P HA 0.473 nan 4.420 nan 0.000 0.275 72 P C -0.646 176.706 177.300 0.086 0.000 1.228 72 P CA -0.181 62.876 63.100 -0.072 0.000 0.786 72 P CB 0.842 32.550 31.700 0.012 0.000 0.927 73 T N 0.220 114.903 114.554 0.215 0.000 2.865 73 T HA 0.236 4.586 4.350 0.000 0.000 0.294 73 T C 0.990 175.776 174.700 0.143 0.000 1.119 73 T CA -0.585 61.600 62.100 0.142 0.000 1.007 73 T CB 1.686 70.626 68.868 0.120 0.000 1.225 73 T HN 0.295 nan 8.240 nan 0.000 0.515 74 E N 0.222 120.476 120.200 0.089 0.000 2.152 74 E HA -0.040 4.310 4.350 0.000 0.000 0.192 74 E C 1.111 177.747 176.600 0.061 0.000 0.983 74 E CA 0.879 57.318 56.400 0.065 0.000 0.818 74 E CB 0.084 29.809 29.700 0.041 0.000 0.758 74 E HN 0.409 nan 8.360 nan 0.000 0.467 75 K N 0.522 120.959 120.400 0.061 0.000 2.397 75 K HA 0.106 4.426 4.320 0.000 0.000 0.202 75 K C -0.436 176.192 176.600 0.046 0.000 1.022 75 K CA 0.041 56.354 56.287 0.044 0.000 1.141 75 K CB 0.611 33.129 32.500 0.030 0.000 0.857 75 K HN -0.031 nan 8.250 nan 0.000 0.514 76 D N 1.540 121.994 120.400 0.089 0.000 2.391 76 D HA 0.191 4.831 4.640 0.000 0.000 0.245 76 D C -0.899 175.484 176.300 0.138 0.000 1.069 76 D CA -0.174 53.869 54.000 0.072 0.000 0.831 76 D CB 1.769 42.657 40.800 0.146 0.000 1.204 76 D HN -0.001 nan 8.370 nan 0.000 0.503 77 E N 1.810 122.018 120.200 0.013 0.000 2.185 77 E HA 0.273 4.623 4.350 0.000 0.000 0.261 77 E C -0.982 175.645 176.600 0.046 0.000 0.879 77 E CA -0.575 55.897 56.400 0.121 0.000 0.756 77 E CB 1.564 31.303 29.700 0.064 0.000 1.152 77 E HN 0.316 nan 8.360 nan 0.000 0.416 78 Y N 1.333 121.831 120.300 0.331 0.000 2.387 78 Y HA 0.710 5.260 4.550 0.000 0.000 0.330 78 Y C 0.284 176.313 175.900 0.214 0.000 1.133 78 Y CA -0.625 57.615 58.100 0.233 0.000 1.152 78 Y CB 1.874 40.435 38.460 0.169 0.000 1.215 78 Y HN 0.536 nan 8.280 nan 0.000 0.466 79 A N 1.208 124.170 122.820 0.235 0.000 2.574 79 A HA 0.593 4.913 4.320 0.000 0.000 0.297 79 A C -1.637 175.994 177.584 0.078 0.000 1.062 79 A CA -0.734 51.398 52.037 0.158 0.000 0.686 79 A CB 0.865 19.930 19.000 0.107 0.000 1.285 79 A HN 0.844 nan 8.150 nan 0.000 0.403 80 c N 1.673 120.309 118.600 0.061 0.000 2.397 80 c HA 0.944 5.514 4.570 0.000 0.000 0.343 80 c C -0.152 173.931 174.090 -0.012 0.000 1.188 80 c CA -0.414 55.917 56.329 0.004 0.000 1.992 80 c CB 0.987 43.503 42.510 0.010 0.000 2.358 80 c HN 0.915 nan 8.230 nan 0.000 0.518 81 R N 3.936 124.401 120.500 -0.058 0.000 2.515 81 R HA 0.597 4.937 4.340 0.000 0.000 0.291 81 R C -2.311 173.924 176.300 -0.108 0.000 1.046 81 R CA -0.265 55.797 56.100 -0.063 0.000 0.914 81 R CB 1.580 31.849 30.300 -0.051 0.000 1.191 81 R HN 0.616 nan 8.270 nan 0.000 0.435 82 V N 4.510 124.366 119.914 -0.097 0.000 2.384 82 V HA 0.349 4.469 4.120 0.000 0.000 0.287 82 V C -0.197 175.847 176.094 -0.084 0.000 1.020 82 V CA -0.954 61.268 62.300 -0.129 0.000 0.850 82 V CB 1.503 33.238 31.823 -0.147 0.000 0.987 82 V HN 0.615 nan 8.190 nan 0.000 0.436 83 N N 3.551 122.203 118.700 -0.081 0.000 2.408 83 N HA 0.437 5.177 4.740 0.000 0.000 0.280 83 N C -0.962 174.548 175.510 -0.000 0.000 1.002 83 N CA -0.245 52.782 53.050 -0.038 0.000 0.907 83 N CB 1.033 39.490 38.487 -0.050 0.000 1.161 83 N HN 0.906 nan 8.380 nan 0.000 0.488 84 H N 1.997 121.013 119.070 -0.090 0.000 2.942 84 H HA 0.272 4.828 4.556 0.000 0.000 0.316 84 H C -0.164 175.149 175.328 -0.026 0.000 1.323 84 H CA -0.541 55.458 56.048 -0.081 0.000 1.144 84 H CB 1.469 31.154 29.762 -0.129 0.000 1.866 84 H HN 0.210 nan 8.280 nan 0.000 0.545 85 V N 1.276 120.706 119.914 -0.807 0.000 2.809 85 V HA -0.163 3.957 4.120 0.000 0.000 0.256 85 V C 2.190 178.263 176.094 -0.035 0.000 1.080 85 V CA 2.623 64.712 62.300 -0.352 0.000 1.102 85 V CB -0.492 31.108 31.823 -0.372 0.000 0.705 85 V HN 0.901 nan 8.190 nan 0.000 0.475 86 T N -2.130 112.550 114.554 0.210 0.000 3.009 86 T HA 0.163 4.513 4.350 0.000 0.000 0.258 86 T C 0.753 175.522 174.700 0.115 0.000 1.063 86 T CA 0.065 62.273 62.100 0.181 0.000 1.139 86 T CB -0.351 68.653 68.868 0.227 0.000 0.890 86 T HN 0.309 nan 8.240 nan 0.000 0.471 87 L N 3.479 124.776 121.223 0.122 0.000 2.418 87 L HA 0.283 4.623 4.340 0.000 0.000 0.274 87 L C 1.748 178.639 176.870 0.036 0.000 1.135 87 L CA -0.503 54.376 54.840 0.065 0.000 0.870 87 L CB 0.703 42.795 42.059 0.055 0.000 1.154 87 L HN 0.272 nan 8.230 nan 0.000 0.462 88 S N 1.878 117.594 115.700 0.026 0.000 2.481 88 S HA -0.063 4.407 4.470 0.000 0.000 0.231 88 S C 0.439 175.043 174.600 0.007 0.000 0.996 88 S CA 0.180 58.389 58.200 0.014 0.000 0.942 88 S CB -0.227 62.981 63.200 0.014 0.000 0.768 88 S HN 0.783 nan 8.310 nan 0.000 0.520 89 Q N -0.295 119.509 119.800 0.008 0.000 2.426 89 Q HA 0.570 4.910 4.340 0.000 0.000 0.278 89 Q C -3.355 172.645 176.000 0.000 0.000 1.007 89 Q CA -2.415 53.389 55.803 0.001 0.000 0.850 89 Q CB 0.668 29.407 28.738 0.001 0.000 1.427 89 Q HN -0.034 nan 8.270 nan 0.000 0.391 90 P HA -0.061 nan 4.420 nan 0.000 0.267 90 P C -1.176 176.119 177.300 -0.009 0.000 1.201 90 P CA 0.148 63.240 63.100 -0.013 0.000 0.775 90 P CB 0.569 32.255 31.700 -0.022 0.000 0.854 91 K N 2.718 123.110 120.400 -0.013 0.000 2.464 91 K HA 0.397 4.717 4.320 0.000 0.000 0.252 91 K C -0.686 175.910 176.600 -0.005 0.000 1.000 91 K CA -0.558 55.726 56.287 -0.005 0.000 0.951 91 K CB 0.031 32.529 32.500 -0.003 0.000 1.183 91 K HN 0.351 nan 8.250 nan 0.000 0.445 92 I N 4.607 125.179 120.570 0.003 0.000 2.291 92 I HA 0.136 4.306 4.170 0.000 0.000 0.290 92 I C -0.255 175.879 176.117 0.029 0.000 1.050 92 I CA -0.827 60.479 61.300 0.009 0.000 1.245 92 I CB 1.475 39.480 38.000 0.007 0.000 1.405 92 I HN 0.214 nan 8.210 nan 0.000 0.478 93 V N 7.966 127.906 119.914 0.043 0.000 2.370 93 V HA 0.401 4.521 4.120 0.000 0.000 0.283 93 V C 0.063 176.220 176.094 0.104 0.000 1.023 93 V CA -0.569 61.772 62.300 0.069 0.000 0.857 93 V CB 1.246 33.117 31.823 0.079 0.000 0.985 93 V HN 0.782 nan 8.190 nan 0.000 0.443 94 K N 4.913 125.378 120.400 0.108 0.000 2.154 94 K HA 0.312 4.632 4.320 0.000 0.000 0.264 94 K C -0.703 176.031 176.600 0.223 0.000 1.008 94 K CA -0.538 55.837 56.287 0.147 0.000 0.937 94 K CB 0.874 33.432 32.500 0.096 0.000 1.002 94 K HN 0.689 nan 8.250 nan 0.000 0.469 95 W N 3.666 125.024 121.300 0.096 0.000 2.367 95 W HA 0.199 4.859 4.660 0.000 0.000 0.329 95 W C -1.087 175.505 176.519 0.122 0.000 1.066 95 W CA -0.612 56.804 57.345 0.118 0.000 1.435 95 W CB 0.314 29.854 29.460 0.133 0.000 1.296 95 W HN 0.637 nan 8.180 nan 0.000 0.401 96 D N 4.175 124.390 120.400 -0.307 0.000 2.277 96 D HA 0.098 4.738 4.640 0.000 0.000 0.249 96 D C 1.654 177.465 176.300 -0.815 0.000 1.134 96 D CA -0.205 53.513 54.000 -0.470 0.000 0.863 96 D CB 1.096 41.788 40.800 -0.181 0.000 1.143 96 D HN 0.617 nan 8.370 nan 0.000 0.458 97 R N 1.817 121.719 120.500 -0.997 0.000 2.303 97 R HA -0.057 4.283 4.340 0.000 0.000 0.225 97 R C -0.019 176.181 176.300 -0.167 0.000 1.114 97 R CA 0.849 56.513 56.100 -0.727 0.000 1.007 97 R CB 0.054 30.044 30.300 -0.517 0.000 0.861 97 R HN 0.237 nan 8.270 nan 0.000 0.471 98 D N 0.021 120.333 120.400 -0.147 0.000 2.368 98 D HA 0.230 4.870 4.640 0.000 0.000 0.218 98 D C 0.208 176.515 176.300 0.011 0.000 1.112 98 D CA 0.401 54.381 54.000 -0.033 0.000 0.834 98 D CB 0.358 41.133 40.800 -0.043 0.000 0.953 98 D HN 0.257 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.626 119.600 0.043 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.361 55.300 0.102 0.000 0.988 99 M CB 0.000 32.647 32.600 0.078 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411