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 2gtw_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 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 I N 3.163 123.731 120.570 -0.003 0.000 2.752 1 I HA -0.031 4.141 4.170 0.004 0.000 0.289 1 I C -0.221 175.942 176.117 0.077 0.000 1.197 1 I CA 0.914 62.214 61.300 -0.001 0.000 1.432 1 I CB 0.443 38.386 38.000 -0.096 0.000 1.359 1 I HN 0.517 nan 8.210 nan 0.000 0.571 2 Q N 6.903 126.766 119.800 0.106 0.000 2.331 2 Q HA 0.591 4.933 4.340 0.004 0.000 0.272 2 Q C -1.151 174.968 176.000 0.199 0.000 1.062 2 Q CA -0.939 54.981 55.803 0.195 0.000 0.806 2 Q CB 2.857 31.691 28.738 0.159 0.000 1.312 2 Q HN 0.542 nan 8.270 nan 0.000 0.431 3 R N 0.898 121.568 120.500 0.283 0.000 2.575 3 R HA 0.470 4.813 4.340 0.004 0.000 0.293 3 R C -0.939 175.477 176.300 0.194 0.000 0.983 3 R CA -0.653 55.571 56.100 0.208 0.000 0.887 3 R CB 2.154 32.566 30.300 0.187 0.000 1.184 3 R HN 0.465 nan 8.270 nan 0.000 0.445 4 T N 4.866 119.493 114.554 0.122 0.000 2.832 4 T HA 0.207 4.559 4.350 0.004 0.000 0.296 4 T C -2.152 172.559 174.700 0.018 0.000 0.968 4 T CA -1.281 60.853 62.100 0.056 0.000 1.107 4 T CB 0.853 69.761 68.868 0.066 0.000 0.916 4 T HN 0.303 nan 8.240 nan 0.000 0.517 5 P HA 0.236 nan 4.420 nan 0.000 0.268 5 P C -0.755 176.551 177.300 0.011 0.000 1.205 5 P CA -0.508 62.580 63.100 -0.020 0.000 0.771 5 P CB 0.576 32.134 31.700 -0.235 0.000 0.858 6 K N 2.957 123.389 120.400 0.053 0.000 2.240 6 K HA 0.487 4.809 4.320 0.004 0.000 0.271 6 K C -0.106 176.522 176.600 0.047 0.000 1.018 6 K CA -0.170 56.147 56.287 0.050 0.000 0.874 6 K CB 0.490 33.029 32.500 0.066 0.000 1.098 6 K HN 0.395 nan 8.250 nan 0.000 0.458 7 I N 2.952 123.554 120.570 0.053 0.000 2.404 7 I HA 0.268 4.441 4.170 0.004 0.000 0.293 7 I C -0.378 175.821 176.117 0.136 0.000 0.992 7 I CA -0.709 60.633 61.300 0.071 0.000 1.149 7 I CB 1.630 39.650 38.000 0.035 0.000 1.315 7 I HN 0.354 nan 8.210 nan 0.000 0.446 8 Q N 5.498 125.435 119.800 0.229 0.000 2.321 8 Q HA 0.604 4.947 4.340 0.004 0.000 0.270 8 Q C -1.405 174.860 176.000 0.443 0.000 1.032 8 Q CA -0.803 55.185 55.803 0.309 0.000 0.784 8 Q CB 3.423 32.341 28.738 0.301 0.000 1.264 8 Q HN 0.397 nan 8.270 nan 0.000 0.448 9 V N 3.615 123.767 119.914 0.397 0.000 2.448 9 V HA 0.646 4.768 4.120 0.004 0.000 0.295 9 V C -1.038 175.360 176.094 0.506 0.000 1.025 9 V CA -0.696 61.803 62.300 0.333 0.000 0.859 9 V CB 0.424 32.384 31.823 0.229 0.000 0.988 9 V HN 0.753 nan 8.190 nan 0.000 0.431 10 Y N 1.476 121.860 120.300 0.141 0.000 2.702 10 Y HA 0.735 5.288 4.550 0.004 0.000 0.336 10 Y C -0.320 175.589 175.900 0.016 0.000 1.203 10 Y CA -1.307 56.929 58.100 0.227 0.000 1.072 10 Y CB 0.842 39.410 38.460 0.179 0.000 1.327 10 Y HN 0.571 nan 8.280 nan 0.000 0.456 11 S N 1.063 116.917 115.700 0.257 0.000 2.616 11 S HA 0.435 4.908 4.470 0.004 0.000 0.277 11 S C 0.840 175.525 174.600 0.143 0.000 1.234 11 S CA -0.449 57.811 58.200 0.099 0.000 1.028 11 S CB 2.109 65.510 63.200 0.336 0.000 0.988 11 S HN 1.024 nan 8.310 nan 0.000 0.522 12 R N 0.594 121.103 120.500 0.014 0.000 2.073 12 R HA -0.050 4.292 4.340 0.004 0.000 0.234 12 R C 0.123 176.272 176.300 -0.252 0.000 1.134 12 R CA 1.234 57.234 56.100 -0.167 0.000 0.952 12 R CB -0.148 29.941 30.300 -0.353 0.000 0.850 12 R HN 0.774 nan 8.270 nan 0.000 0.433 13 H N -0.634 118.539 119.070 0.171 0.000 2.670 13 H HA 0.349 4.908 4.556 0.004 0.000 0.361 13 H C -2.330 173.099 175.328 0.168 0.000 1.169 13 H CA -2.870 53.262 56.048 0.139 0.000 1.198 13 H CB 1.245 31.075 29.762 0.112 0.000 1.700 13 H HN 0.021 nan 8.280 nan 0.000 0.542 14 P HA 0.034 nan 4.420 nan 0.000 0.262 14 P C -0.628 176.802 177.300 0.216 0.000 1.182 14 P CA 0.087 63.316 63.100 0.214 0.000 0.761 14 P CB 0.332 32.120 31.700 0.146 0.000 0.795 15 A N 3.180 126.154 122.820 0.257 0.000 2.401 15 A HA 0.334 4.656 4.320 0.004 0.000 0.259 15 A C 0.194 177.866 177.584 0.146 0.000 1.103 15 A CA -0.054 52.138 52.037 0.259 0.000 0.789 15 A CB -0.063 19.232 19.000 0.493 0.000 1.035 15 A HN 0.602 nan 8.150 nan 0.000 0.491 16 E N 2.913 123.163 120.200 0.083 0.000 2.263 16 E HA 0.216 4.568 4.350 0.004 0.000 0.268 16 E C -1.136 175.474 176.600 0.017 0.000 0.884 16 E CA -0.885 55.543 56.400 0.047 0.000 0.766 16 E CB 0.870 30.586 29.700 0.027 0.000 1.196 16 E HN 0.668 nan 8.360 nan 0.000 0.416 17 N N 2.231 120.948 118.700 0.028 0.000 2.412 17 N HA 0.132 4.874 4.740 0.004 0.000 0.258 17 N C 0.879 176.382 175.510 -0.010 0.000 1.236 17 N CA 1.760 54.820 53.050 0.017 0.000 0.882 17 N CB 1.033 39.539 38.487 0.033 0.000 1.066 17 N HN 0.896 nan 8.380 nan 0.000 0.465 18 G N 1.116 109.896 108.800 -0.033 0.000 2.195 18 G HA2 -0.288 3.675 3.960 0.004 0.000 0.246 18 G HA3 -0.288 3.675 3.960 0.004 0.000 0.246 18 G C 0.209 175.073 174.900 -0.060 0.000 0.984 18 G CA 0.311 45.388 45.100 -0.038 0.000 0.633 18 G HN 0.633 nan 8.290 nan 0.000 0.525 19 K N 1.180 121.532 120.400 -0.080 0.000 2.307 19 K HA 0.597 4.920 4.320 0.004 0.000 0.263 19 K C 0.522 177.040 176.600 -0.137 0.000 0.973 19 K CA -0.115 56.123 56.287 -0.082 0.000 0.846 19 K CB 1.105 33.574 32.500 -0.051 0.000 1.100 19 K HN 0.114 nan 8.250 nan 0.000 0.438 20 S N 3.173 118.802 115.700 -0.119 0.000 2.558 20 S HA 0.052 4.525 4.470 0.004 0.000 0.288 20 S C -0.300 174.240 174.600 -0.099 0.000 1.318 20 S CA 0.077 58.188 58.200 -0.149 0.000 1.056 20 S CB 0.165 63.304 63.200 -0.100 0.000 0.853 20 S HN 0.816 nan 8.310 nan 0.000 0.505 21 N N 1.282 119.899 118.700 -0.139 0.000 3.378 21 N HA 0.467 5.209 4.740 0.004 0.000 0.294 21 N C -2.167 173.415 175.510 0.120 0.000 1.544 21 N CA -0.522 52.577 53.050 0.082 0.000 0.872 21 N CB 0.612 39.074 38.487 -0.042 0.000 1.670 21 N HN 0.484 nan 8.380 nan 0.000 0.551 22 F N 0.764 120.859 119.950 0.241 0.000 2.556 22 F HA 0.526 5.056 4.527 0.005 0.000 0.314 22 F C -0.230 175.495 175.800 -0.125 0.000 1.106 22 F CA -0.722 57.352 58.000 0.123 0.000 0.911 22 F CB 1.662 40.661 39.000 -0.001 0.000 1.190 22 F HN 0.248 nan 8.300 nan 0.000 0.448 23 L N 4.732 125.720 121.223 -0.393 0.000 2.295 23 L HA 0.559 4.901 4.340 0.004 0.000 0.285 23 L C -0.971 175.627 176.870 -0.454 0.000 1.035 23 L CA -0.174 54.117 54.840 -0.915 0.000 0.806 23 L CB 0.574 41.667 42.059 -1.611 0.000 1.214 23 L HN 0.463 nan 8.230 nan 0.000 0.426 24 N N 3.503 121.872 118.700 -0.551 0.000 2.314 24 N HA 0.433 5.175 4.740 0.004 0.000 0.304 24 N C -1.543 173.745 175.510 -0.370 0.000 1.073 24 N CA -0.334 52.433 53.050 -0.472 0.000 0.822 24 N CB 1.980 39.865 38.487 -1.003 0.000 1.280 24 N HN 0.637 nan 8.380 nan 0.000 0.489 25 c N 3.453 122.031 118.600 -0.036 0.000 2.344 25 c HA 0.435 5.007 4.570 0.004 0.000 0.326 25 c C -1.043 173.238 174.090 0.318 0.000 1.201 25 c CA -0.741 55.656 56.329 0.114 0.000 1.410 25 c CB -1.271 41.270 42.510 0.053 0.000 2.070 25 c HN 0.670 nan 8.230 nan 0.000 0.445 26 Y N 6.463 126.935 120.300 0.286 0.000 2.335 26 Y HA 0.598 5.150 4.550 0.004 0.000 0.339 26 Y C -0.090 175.971 175.900 0.267 0.000 0.987 26 Y CA -0.528 57.770 58.100 0.331 0.000 1.140 26 Y CB 1.342 40.046 38.460 0.407 0.000 1.173 26 Y HN 0.674 nan 8.280 nan 0.000 0.486 27 V N 3.541 123.396 119.914 -0.098 0.000 2.495 27 V HA 0.925 5.048 4.120 0.004 0.000 0.298 27 V C -0.573 175.469 176.094 -0.087 0.000 1.031 27 V CA -0.352 61.897 62.300 -0.086 0.000 0.871 27 V CB 0.927 32.694 31.823 -0.094 0.000 0.988 27 V HN 0.840 nan 8.190 nan 0.000 0.432 28 S N 1.909 117.612 115.700 0.005 0.000 2.618 28 S HA 0.874 5.347 4.470 0.004 0.000 0.277 28 S C 0.626 175.345 174.600 0.199 0.000 1.138 28 S CA 0.010 58.249 58.200 0.066 0.000 0.844 28 S CB 1.365 64.487 63.200 -0.129 0.000 1.127 28 S HN 2.680 nan 8.310 nan 0.000 0.474 29 G N 0.313 109.188 108.800 0.126 0.000 2.148 29 G HA2 -0.181 3.781 3.960 0.004 0.000 0.254 29 G HA3 -0.181 3.781 3.960 0.004 0.000 0.254 29 G C -0.235 174.751 174.900 0.144 0.000 0.981 29 G CA 0.498 45.663 45.100 0.107 0.000 0.670 29 G HN 1.653 nan 8.290 nan 0.000 0.528 30 F N -0.405 119.598 119.950 0.088 0.000 2.440 30 F HA 0.912 5.443 4.527 0.006 0.000 0.328 30 F C 0.060 176.038 175.800 0.297 0.000 1.070 30 F CA -1.957 56.067 58.000 0.041 0.000 1.011 30 F CB 1.391 40.233 39.000 -0.264 0.000 1.226 30 F HN 0.177 nan 8.300 nan 0.000 0.491 31 H N 1.581 120.891 119.070 0.401 0.000 3.123 31 H HA 0.317 4.877 4.556 0.005 0.000 0.346 31 H C -3.015 172.602 175.328 0.482 0.000 1.138 31 H CA -1.430 54.882 56.048 0.440 0.000 1.273 31 H CB 3.108 33.004 29.762 0.225 0.000 1.926 31 H HN 0.487 nan 8.280 nan 0.000 0.524 32 P HA 0.046 nan 4.420 nan 0.000 0.297 32 P C 0.657 178.073 177.300 0.193 0.000 1.303 32 P CA -0.100 63.108 63.100 0.179 0.000 0.753 32 P CB 0.873 32.647 31.700 0.123 0.000 1.281 33 S N -2.709 112.876 115.700 -0.192 0.000 2.496 33 S HA 0.000 4.473 4.470 0.004 0.000 0.224 33 S C 0.542 175.143 174.600 0.002 0.000 0.996 33 S CA 0.199 58.158 58.200 -0.400 0.000 0.927 33 S CB -0.756 61.811 63.200 -1.056 0.000 0.774 33 S HN 0.304 nan 8.310 nan 0.000 0.524 34 D N 1.754 122.147 120.400 -0.011 0.000 2.371 34 D HA 0.422 5.065 4.640 0.004 0.000 0.256 34 D C -0.573 175.735 176.300 0.013 0.000 1.193 34 D CA 0.407 54.391 54.000 -0.028 0.000 0.881 34 D CB 1.018 41.778 40.800 -0.066 0.000 1.143 34 D HN 0.401 nan 8.370 nan 0.000 0.473 35 I N 1.141 121.690 120.570 -0.035 0.000 2.841 35 I HA 0.180 4.353 4.170 0.004 0.000 0.298 35 I C -1.326 174.708 176.117 -0.138 0.000 1.304 35 I CA -0.692 60.545 61.300 -0.105 0.000 1.019 35 I CB 2.545 40.323 38.000 -0.370 0.000 1.282 35 I HN 0.128 nan 8.210 nan 0.000 0.432 36 E N 6.006 126.109 120.200 -0.162 0.000 2.176 36 E HA 0.642 4.995 4.350 0.004 0.000 0.267 36 E C -1.934 174.498 176.600 -0.280 0.000 0.893 36 E CA -0.638 55.654 56.400 -0.179 0.000 0.761 36 E CB 1.992 31.618 29.700 -0.123 0.000 1.133 36 E HN 0.408 nan 8.360 nan 0.000 0.409 37 V N 4.660 124.315 119.914 -0.432 0.000 2.525 37 V HA 0.352 4.475 4.120 0.004 0.000 0.299 37 V C -0.956 174.836 176.094 -0.503 0.000 1.034 37 V CA -0.925 61.001 62.300 -0.624 0.000 0.863 37 V CB 1.896 32.955 31.823 -1.273 0.000 0.999 37 V HN 0.702 nan 8.190 nan 0.000 0.423 38 D N 3.998 124.227 120.400 -0.285 0.000 2.498 38 D HA 0.586 5.228 4.640 0.004 0.000 0.247 38 D C -0.542 175.690 176.300 -0.113 0.000 1.070 38 D CA -0.307 53.598 54.000 -0.158 0.000 0.842 38 D CB 2.867 43.609 40.800 -0.097 0.000 1.361 38 D HN 0.311 nan 8.370 nan 0.000 0.484 39 L N 1.829 123.015 121.223 -0.062 0.000 2.312 39 L HA 0.457 4.799 4.340 0.004 0.000 0.281 39 L C -0.239 176.633 176.870 0.003 0.000 1.070 39 L CA -0.557 54.265 54.840 -0.029 0.000 0.805 39 L CB 0.812 42.851 42.059 -0.033 0.000 1.174 39 L HN 0.126 nan 8.230 nan 0.000 0.434 40 L N 3.726 124.968 121.223 0.031 0.000 2.362 40 L HA 0.551 4.894 4.340 0.004 0.000 0.271 40 L C -0.435 176.459 176.870 0.040 0.000 1.002 40 L CA -0.723 54.132 54.840 0.026 0.000 0.818 40 L CB 2.078 44.140 42.059 0.005 0.000 1.298 40 L HN 0.502 nan 8.230 nan 0.000 0.420 41 K N 3.136 123.517 120.400 -0.031 0.000 2.394 41 K HA 0.283 4.606 4.320 0.004 0.000 0.260 41 K C -0.377 176.117 176.600 -0.177 0.000 0.967 41 K CA -0.482 55.671 56.287 -0.223 0.000 0.855 41 K CB 0.736 33.163 32.500 -0.122 0.000 1.101 41 K HN 0.656 nan 8.250 nan 0.000 0.433 42 N N 3.246 121.817 118.700 -0.214 0.000 2.716 42 N HA -0.232 4.511 4.740 0.004 0.000 0.250 42 N C 0.528 176.000 175.510 -0.064 0.000 1.033 42 N CA 1.530 54.511 53.050 -0.115 0.000 0.727 42 N CB -1.226 37.202 38.487 -0.099 0.000 0.950 42 N HN 1.113 nan 8.380 nan 0.000 0.541 43 G N -0.709 108.060 108.800 -0.051 0.000 2.176 43 G HA2 -0.336 3.626 3.960 0.004 0.000 0.253 43 G HA3 -0.336 3.626 3.960 0.004 0.000 0.253 43 G C -0.228 174.657 174.900 -0.024 0.000 0.979 43 G CA 0.591 45.674 45.100 -0.028 0.000 0.641 43 G HN 0.677 nan 8.290 nan 0.000 0.530 44 E N 0.334 120.517 120.200 -0.028 0.000 2.179 44 E HA 0.542 4.894 4.350 0.004 0.000 0.275 44 E C 0.508 177.101 176.600 -0.011 0.000 0.945 44 E CA -1.058 55.331 56.400 -0.018 0.000 0.792 44 E CB 0.735 30.424 29.700 -0.018 0.000 1.125 44 E HN 0.306 nan 8.360 nan 0.000 0.397 45 R N 4.666 125.161 120.500 -0.009 0.000 2.522 45 R HA 0.112 4.455 4.340 0.004 0.000 0.284 45 R C -0.316 175.986 176.300 0.004 0.000 1.032 45 R CA -0.055 56.041 56.100 -0.007 0.000 1.049 45 R CB 0.298 30.590 30.300 -0.012 0.000 0.956 45 R HN 0.542 nan 8.270 nan 0.000 0.422 46 I N 5.040 125.618 120.570 0.013 0.000 2.352 46 I HA -0.000 4.172 4.170 0.004 0.000 0.290 46 I C 1.121 177.246 176.117 0.014 0.000 1.036 46 I CA 0.137 61.450 61.300 0.022 0.000 1.336 46 I CB 1.490 39.511 38.000 0.036 0.000 1.407 46 I HN 0.737 nan 8.210 nan 0.000 0.497 47 E N 5.045 125.252 120.200 0.012 0.000 2.170 47 E HA -0.108 4.244 4.350 0.004 0.000 0.191 47 E C 0.391 176.995 176.600 0.008 0.000 0.981 47 E CA 0.627 57.033 56.400 0.010 0.000 0.830 47 E CB 0.141 29.846 29.700 0.008 0.000 0.775 47 E HN 0.542 nan 8.360 nan 0.000 0.470 48 K N 1.314 121.715 120.400 0.002 0.000 2.333 48 K HA 0.299 4.621 4.320 0.004 0.000 0.241 48 K C -0.711 175.873 176.600 -0.027 0.000 1.193 48 K CA -0.148 56.133 56.287 -0.010 0.000 1.142 48 K CB 0.626 33.121 32.500 -0.009 0.000 1.731 48 K HN -0.211 nan 8.250 nan 0.000 0.344 49 V N 1.967 121.866 119.914 -0.026 0.000 2.495 49 V HA 0.255 4.377 4.120 0.004 0.000 0.298 49 V C -0.233 175.788 176.094 -0.121 0.000 1.031 49 V CA -0.811 61.458 62.300 -0.053 0.000 0.871 49 V CB 1.698 33.543 31.823 0.036 0.000 0.988 49 V HN 0.619 nan 8.190 nan 0.000 0.432 50 E N 2.317 122.290 120.200 -0.378 0.000 2.232 50 E HA 0.688 5.041 4.350 0.004 0.000 0.264 50 E C -1.275 174.941 176.600 -0.639 0.000 0.973 50 E CA -0.706 55.358 56.400 -0.560 0.000 0.849 50 E CB 2.064 31.267 29.700 -0.827 0.000 1.198 50 E HN 0.962 nan 8.360 nan 0.000 0.407 51 H N -2.401 116.363 119.070 -0.510 0.000 2.980 51 H HA 0.441 4.999 4.556 0.004 0.000 0.367 51 H C -0.762 174.494 175.328 -0.120 0.000 1.206 51 H CA -1.096 54.666 56.048 -0.477 0.000 1.126 51 H CB 0.885 29.976 29.762 -1.117 0.000 1.838 51 H HN 0.410 nan 8.280 nan 0.000 0.552 52 S N 0.674 116.438 115.700 0.107 0.000 2.608 52 S HA 0.106 4.579 4.470 0.004 0.000 0.261 52 S C -0.301 174.364 174.600 0.108 0.000 1.314 52 S CA -0.727 57.549 58.200 0.127 0.000 0.992 52 S CB 0.420 63.746 63.200 0.211 0.000 0.935 52 S HN 0.667 nan 8.310 nan 0.000 0.564 53 D N 1.145 121.587 120.400 0.070 0.000 2.350 53 D HA 0.149 4.791 4.640 0.004 0.000 0.249 53 D C 0.137 176.474 176.300 0.062 0.000 1.119 53 D CA -0.281 53.755 54.000 0.061 0.000 0.886 53 D CB 0.572 41.389 40.800 0.029 0.000 1.195 53 D HN 0.495 nan 8.370 nan 0.000 0.437 54 L N 1.986 123.250 121.223 0.068 0.000 2.513 54 L HA 0.028 4.371 4.340 0.004 0.000 0.272 54 L C 0.344 177.216 176.870 0.005 0.000 1.187 54 L CA 0.920 55.788 54.840 0.047 0.000 0.895 54 L CB 0.544 42.628 42.059 0.043 0.000 1.147 54 L HN 0.313 nan 8.230 nan 0.000 0.483 55 S N 4.024 119.612 115.700 -0.187 0.000 2.732 55 S HA 0.850 5.323 4.470 0.004 0.000 0.293 55 S C -1.024 173.333 174.600 -0.405 0.000 1.159 55 S CA -0.570 57.410 58.200 -0.365 0.000 0.847 55 S CB 1.659 64.535 63.200 -0.540 0.000 1.169 55 S HN 0.490 nan 8.310 nan 0.000 0.501 56 F N -0.815 118.929 119.950 -0.343 0.000 2.662 56 F HA 0.838 5.367 4.527 0.003 0.000 0.312 56 F C -0.236 175.590 175.800 0.044 0.000 1.113 56 F CA -0.899 56.962 58.000 -0.230 0.000 0.951 56 F CB 0.873 39.639 39.000 -0.391 0.000 1.344 56 F HN 0.393 nan 8.300 nan 0.000 0.462 57 S N 0.303 116.177 115.700 0.289 0.000 2.694 57 S HA 0.263 4.735 4.470 0.004 0.000 0.278 57 S C 0.923 175.513 174.600 -0.017 0.000 1.152 57 S CA -0.505 57.783 58.200 0.146 0.000 1.010 57 S CB 1.388 64.657 63.200 0.115 0.000 1.104 57 S HN 0.766 nan 8.310 nan 0.000 0.547 58 K N 1.665 121.989 120.400 -0.127 0.000 2.152 58 K HA -0.134 4.188 4.320 0.004 0.000 0.206 58 K C 0.968 177.279 176.600 -0.482 0.000 1.048 58 K CA 1.910 58.023 56.287 -0.289 0.000 0.933 58 K CB -0.348 32.039 32.500 -0.188 0.000 0.721 58 K HN 0.623 nan 8.250 nan 0.000 0.447 59 D N -2.200 118.029 120.400 -0.286 0.000 2.328 59 D HA -0.084 4.559 4.640 0.004 0.000 0.221 59 D C -0.090 176.140 176.300 -0.118 0.000 1.072 59 D CA 0.041 53.909 54.000 -0.220 0.000 0.850 59 D CB -0.456 40.307 40.800 -0.062 0.000 0.922 59 D HN 0.468 nan 8.370 nan 0.000 0.516 60 W N 0.071 121.337 121.300 -0.056 0.000 1.440 60 W HA -0.276 4.384 4.660 -0.001 0.000 0.242 60 W C 0.381 176.688 176.519 -0.353 0.000 0.991 60 W CA 0.449 57.641 57.345 -0.255 0.000 0.407 60 W CB -2.373 26.890 29.460 -0.328 0.000 1.999 60 W HN 0.184 nan 8.180 nan 0.000 1.219 61 S N 0.739 116.427 115.700 -0.020 0.000 2.580 61 S HA 0.606 5.079 4.470 0.004 0.000 0.274 61 S C -0.172 174.271 174.600 -0.262 0.000 1.329 61 S CA -0.638 57.501 58.200 -0.102 0.000 1.036 61 S CB 0.931 64.141 63.200 0.016 0.000 0.919 61 S HN 0.049 nan 8.310 nan 0.000 0.515 62 F N 1.612 121.354 119.950 -0.346 0.000 2.380 62 F HA 0.533 5.064 4.527 0.006 0.000 0.325 62 F C 0.267 175.749 175.800 -0.529 0.000 1.136 62 F CA -0.537 57.108 58.000 -0.593 0.000 1.171 62 F CB 0.672 38.990 39.000 -1.137 0.000 1.230 62 F HN 0.746 nan 8.300 nan 0.000 0.554 63 Y N -0.388 119.911 120.300 -0.001 0.000 2.534 63 Y HA 0.829 5.381 4.550 0.003 0.000 0.345 63 Y C -1.983 174.074 175.900 0.261 0.000 1.031 63 Y CA -1.823 56.336 58.100 0.097 0.000 1.022 63 Y CB 1.138 39.630 38.460 0.052 0.000 1.292 63 Y HN 0.455 nan 8.280 nan 0.000 0.459 64 L N 3.702 125.203 121.223 0.463 0.000 2.472 64 L HA 0.539 4.882 4.340 0.004 0.000 0.260 64 L C -1.704 175.470 176.870 0.506 0.000 0.963 64 L CA -1.069 54.035 54.840 0.441 0.000 0.829 64 L CB 2.639 44.965 42.059 0.445 0.000 1.348 64 L HN 0.752 nan 8.230 nan 0.000 0.408 65 L N 2.167 123.690 121.223 0.500 0.000 2.313 65 L HA 0.566 4.909 4.340 0.004 0.000 0.283 65 L C -1.451 175.656 176.870 0.396 0.000 1.013 65 L CA 0.016 55.178 54.840 0.536 0.000 0.816 65 L CB 1.145 43.467 42.059 0.439 0.000 1.236 65 L HN 0.267 nan 8.230 nan 0.000 0.419 66 Y N 5.289 125.764 120.300 0.292 0.000 2.360 66 Y HA 0.637 5.189 4.550 0.004 0.000 0.337 66 Y C -0.671 175.343 175.900 0.190 0.000 1.039 66 Y CA -0.212 57.999 58.100 0.186 0.000 1.109 66 Y CB 1.523 40.023 38.460 0.067 0.000 1.201 66 Y HN 0.590 nan 8.280 nan 0.000 0.458 67 Y N -0.810 119.565 120.300 0.125 0.000 2.581 67 Y HA 0.779 5.331 4.550 0.004 0.000 0.337 67 Y C -0.940 175.012 175.900 0.086 0.000 1.108 67 Y CA -1.254 56.881 58.100 0.057 0.000 1.033 67 Y CB 1.815 40.301 38.460 0.043 0.000 1.318 67 Y HN 0.531 nan 8.280 nan 0.000 0.459 68 T N 0.850 115.504 114.554 0.167 0.000 2.889 68 T HA 0.332 4.685 4.350 0.004 0.000 0.315 68 T C -1.519 173.152 174.700 -0.049 0.000 1.291 68 T CA -0.760 61.372 62.100 0.053 0.000 1.028 68 T CB 1.500 70.336 68.868 -0.054 0.000 1.235 68 T HN 0.796 nan 8.240 nan 0.000 0.491 69 E N 2.036 122.075 120.200 -0.269 0.000 2.373 69 E HA 0.493 4.846 4.350 0.004 0.000 0.267 69 E C -0.735 175.773 176.600 -0.154 0.000 1.032 69 E CA -0.180 55.872 56.400 -0.580 0.000 0.889 69 E CB 0.615 29.975 29.700 -0.566 0.000 0.984 69 E HN 0.455 nan 8.360 nan 0.000 0.425 70 F N -1.538 118.162 119.950 -0.417 0.000 2.668 70 F HA 0.459 4.989 4.527 0.004 0.000 0.309 70 F C -1.220 174.430 175.800 -0.250 0.000 1.117 70 F CA -1.254 56.553 58.000 -0.322 0.000 0.951 70 F CB 1.296 39.989 39.000 -0.511 0.000 1.323 70 F HN 0.066 nan 8.300 nan 0.000 0.451 71 T N 3.700 118.032 114.554 -0.370 0.000 2.864 71 T HA 0.491 4.843 4.350 0.004 0.000 0.310 71 T C -2.844 171.620 174.700 -0.393 0.000 1.040 71 T CA -1.162 60.682 62.100 -0.428 0.000 0.977 71 T CB 1.169 69.931 68.868 -0.178 0.000 0.976 71 T HN 0.371 nan 8.240 nan 0.000 0.459 72 P HA 0.221 nan 4.420 nan 0.000 0.266 72 P C 0.052 177.379 177.300 0.044 0.000 1.195 72 P CA -0.095 62.905 63.100 -0.165 0.000 0.768 72 P CB 0.454 32.105 31.700 -0.082 0.000 0.838 73 T N -1.865 112.800 114.554 0.185 0.000 2.858 73 T HA 0.347 4.700 4.350 0.004 0.000 0.285 73 T C 1.024 175.813 174.700 0.148 0.000 1.052 73 T CA -0.521 61.656 62.100 0.128 0.000 1.009 73 T CB 1.529 70.460 68.868 0.105 0.000 1.241 73 T HN 0.201 nan 8.240 nan 0.000 0.542 74 E N 0.821 121.077 120.200 0.092 0.000 2.051 74 E HA -0.147 4.205 4.350 0.004 0.000 0.192 74 E C 1.979 178.627 176.600 0.079 0.000 0.991 74 E CA 2.044 58.488 56.400 0.074 0.000 0.799 74 E CB -0.153 29.574 29.700 0.045 0.000 0.748 74 E HN 0.758 nan 8.360 nan 0.000 0.449 75 K N -0.504 119.938 120.400 0.071 0.000 2.262 75 K HA 0.043 4.365 4.320 0.004 0.000 0.200 75 K C -0.158 176.473 176.600 0.051 0.000 1.049 75 K CA 0.442 56.760 56.287 0.051 0.000 0.979 75 K CB 0.146 32.665 32.500 0.031 0.000 0.773 75 K HN -0.063 nan 8.250 nan 0.000 0.474 76 D N 2.772 123.219 120.400 0.078 0.000 2.351 76 D HA 0.092 4.735 4.640 0.004 0.000 0.251 76 D C -0.405 175.887 176.300 -0.012 0.000 1.137 76 D CA 0.316 54.309 54.000 -0.012 0.000 0.879 76 D CB 1.085 41.879 40.800 -0.009 0.000 1.181 76 D HN 0.165 nan 8.370 nan 0.000 0.448 77 E N 1.950 122.063 120.200 -0.146 0.000 2.175 77 E HA 0.277 4.630 4.350 0.004 0.000 0.278 77 E C -0.627 175.840 176.600 -0.222 0.000 0.969 77 E CA -0.531 55.847 56.400 -0.037 0.000 0.796 77 E CB 1.287 30.985 29.700 -0.004 0.000 1.104 77 E HN 0.346 nan 8.360 nan 0.000 0.395 78 Y N 0.252 120.713 120.300 0.269 0.000 2.509 78 Y HA 0.658 5.211 4.550 0.004 0.000 0.341 78 Y C 0.311 176.308 175.900 0.161 0.000 1.038 78 Y CA -0.629 57.572 58.100 0.170 0.000 1.089 78 Y CB 2.200 40.714 38.460 0.090 0.000 1.241 78 Y HN 0.616 nan 8.280 nan 0.000 0.468 79 A N 0.414 123.366 122.820 0.220 0.000 2.581 79 A HA 0.692 5.014 4.320 0.004 0.000 0.290 79 A C -1.945 175.681 177.584 0.070 0.000 1.119 79 A CA -0.732 51.391 52.037 0.143 0.000 0.670 79 A CB 1.121 20.176 19.000 0.092 0.000 1.280 79 A HN 0.812 nan 8.150 nan 0.000 0.425 80 c N 0.464 119.090 118.600 0.045 0.000 2.441 80 c HA 0.838 5.411 4.570 0.004 0.000 0.318 80 c C -0.205 173.869 174.090 -0.026 0.000 1.222 80 c CA -0.452 55.871 56.329 -0.010 0.000 1.474 80 c CB 0.674 43.179 42.510 -0.008 0.000 2.125 80 c HN 0.918 nan 8.230 nan 0.000 0.479 81 R N 4.575 125.037 120.500 -0.063 0.000 2.387 81 R HA 0.793 5.136 4.340 0.004 0.000 0.314 81 R C -1.656 174.577 176.300 -0.113 0.000 0.958 81 R CA -0.306 55.754 56.100 -0.066 0.000 0.846 81 R CB 1.345 31.612 30.300 -0.055 0.000 1.147 81 R HN 0.652 nan 8.270 nan 0.000 0.447 82 V N 4.179 124.031 119.914 -0.102 0.000 2.588 82 V HA 0.408 4.531 4.120 0.004 0.000 0.304 82 V C -0.725 175.313 176.094 -0.094 0.000 1.042 82 V CA -0.967 61.250 62.300 -0.139 0.000 0.877 82 V CB 1.891 33.625 31.823 -0.149 0.000 0.996 82 V HN 0.754 nan 8.190 nan 0.000 0.425 83 N N 2.227 120.868 118.700 -0.098 0.000 2.238 83 N HA 0.567 5.310 4.740 0.004 0.000 0.302 83 N C -1.293 174.215 175.510 -0.002 0.000 1.072 83 N CA -0.438 52.585 53.050 -0.046 0.000 0.792 83 N CB 1.776 40.231 38.487 -0.053 0.000 1.425 83 N HN 0.914 nan 8.380 nan 0.000 0.478 84 H N 1.575 120.588 119.070 -0.095 0.000 3.014 84 H HA 0.179 4.737 4.556 0.004 0.000 0.337 84 H C -0.144 175.166 175.328 -0.030 0.000 1.320 84 H CA -0.495 55.505 56.048 -0.080 0.000 1.128 84 H CB 1.580 31.284 29.762 -0.097 0.000 1.862 84 H HN 0.274 nan 8.280 nan 0.000 0.536 85 V N 2.583 122.191 119.914 -0.510 0.000 2.594 85 V HA -0.203 3.920 4.120 0.004 0.000 0.253 85 V C 2.038 178.112 176.094 -0.034 0.000 1.069 85 V CA 2.991 65.148 62.300 -0.237 0.000 1.082 85 V CB -0.613 31.048 31.823 -0.270 0.000 0.680 85 V HN 0.889 nan 8.190 nan 0.000 0.469 86 T N -2.001 112.646 114.554 0.156 0.000 3.118 86 T HA 0.170 4.523 4.350 0.004 0.000 0.260 86 T C 0.557 175.328 174.700 0.119 0.000 1.139 86 T CA 0.206 62.418 62.100 0.187 0.000 1.085 86 T CB -0.375 68.666 68.868 0.289 0.000 0.934 86 T HN 0.365 nan 8.240 nan 0.000 0.518 87 L N 2.294 123.578 121.223 0.101 0.000 2.295 87 L HA 0.413 4.755 4.340 0.004 0.000 0.285 87 L C 1.464 178.351 176.870 0.028 0.000 1.035 87 L CA -0.726 54.149 54.840 0.057 0.000 0.806 87 L CB 1.743 43.833 42.059 0.051 0.000 1.214 87 L HN 0.158 nan 8.230 nan 0.000 0.426 88 S N 1.358 117.071 115.700 0.021 0.000 2.522 88 S HA -0.003 4.469 4.470 0.004 0.000 0.227 88 S C 0.378 174.981 174.600 0.004 0.000 0.986 88 S CA 0.014 58.220 58.200 0.011 0.000 0.929 88 S CB -0.106 63.101 63.200 0.012 0.000 0.769 88 S HN 0.757 nan 8.310 nan 0.000 0.529 89 Q N -0.900 118.902 119.800 0.003 0.000 2.575 89 Q HA 0.560 4.902 4.340 0.004 0.000 0.290 89 Q C -3.537 172.460 176.000 -0.005 0.000 0.963 89 Q CA -2.444 53.357 55.803 -0.003 0.000 0.783 89 Q CB 0.174 28.910 28.738 -0.003 0.000 1.467 89 Q HN -0.068 nan 8.270 nan 0.000 0.402 90 P HA 0.055 nan 4.420 nan 0.000 0.265 90 P C -1.149 176.142 177.300 -0.015 0.000 1.193 90 P CA -0.037 63.051 63.100 -0.021 0.000 0.765 90 P CB 0.426 32.108 31.700 -0.029 0.000 0.823 91 K N 3.712 124.101 120.400 -0.018 0.000 2.211 91 K HA 0.426 4.748 4.320 0.004 0.000 0.275 91 K C -0.913 175.681 176.600 -0.011 0.000 1.024 91 K CA -0.213 56.068 56.287 -0.009 0.000 0.887 91 K CB 0.024 32.520 32.500 -0.007 0.000 1.084 91 K HN 0.327 nan 8.250 nan 0.000 0.463 92 I N 4.947 125.518 120.570 0.001 0.000 2.339 92 I HA 0.282 4.455 4.170 0.004 0.000 0.290 92 I C -0.774 175.360 176.117 0.028 0.000 0.994 92 I CA -1.207 60.099 61.300 0.009 0.000 1.191 92 I CB 1.771 39.776 38.000 0.009 0.000 1.343 92 I HN 0.222 nan 8.210 nan 0.000 0.458 93 V N 7.070 127.009 119.914 0.042 0.000 2.384 93 V HA 0.305 4.428 4.120 0.004 0.000 0.287 93 V C 0.133 176.289 176.094 0.104 0.000 1.020 93 V CA -0.891 61.451 62.300 0.070 0.000 0.850 93 V CB 1.475 33.345 31.823 0.078 0.000 0.987 93 V HN 0.637 nan 8.190 nan 0.000 0.436 94 K N 3.255 123.722 120.400 0.111 0.000 2.185 94 K HA 0.221 4.544 4.320 0.004 0.000 0.271 94 K C -0.546 176.195 176.600 0.235 0.000 1.013 94 K CA -0.524 55.856 56.287 0.155 0.000 0.943 94 K CB 1.220 33.785 32.500 0.109 0.000 0.998 94 K HN 0.665 nan 8.250 nan 0.000 0.468 95 W N 3.908 125.270 121.300 0.103 0.000 2.303 95 W HA 0.012 4.675 4.660 0.004 0.000 0.318 95 W C -0.483 176.110 176.519 0.124 0.000 1.362 95 W CA 0.025 57.443 57.345 0.122 0.000 1.234 95 W CB 0.304 29.854 29.460 0.150 0.000 1.248 95 W HN 0.426 nan 8.180 nan 0.000 0.546 96 D N 5.918 126.173 120.400 -0.242 0.000 2.454 96 D HA 0.138 4.781 4.640 0.004 0.000 0.247 96 D C 1.197 177.165 176.300 -0.554 0.000 1.129 96 D CA -0.540 53.258 54.000 -0.337 0.000 0.877 96 D CB 0.874 41.609 40.800 -0.108 0.000 1.082 96 D HN 0.648 nan 8.370 nan 0.000 0.537 97 R N 2.053 122.043 120.500 -0.850 0.000 2.276 97 R HA 0.061 4.403 4.340 0.004 0.000 0.203 97 R C -0.266 175.892 176.300 -0.237 0.000 1.017 97 R CA 0.676 56.384 56.100 -0.653 0.000 1.010 97 R CB 0.205 30.025 30.300 -0.801 0.000 0.900 97 R HN 0.075 nan 8.270 nan 0.000 0.469 98 D N 0.766 121.052 120.400 -0.190 0.000 2.358 98 D HA 0.126 4.768 4.640 0.004 0.000 0.224 98 D C 0.288 176.557 176.300 -0.052 0.000 1.123 98 D CA 0.134 54.079 54.000 -0.091 0.000 0.833 98 D CB 0.200 40.952 40.800 -0.080 0.000 0.946 98 D HN 0.300 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.482 4.480 0.004 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 99 M CB 0.000 32.604 32.600 0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411