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 2q87_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKARTVAGPV GGSLSVQcPY EKEHRTLNKY WcRPPQIFLc DKIVETKGSA DATA SEQUENCE GKRNGRVSIR DSPANLSFTV TLENLTEEDA GTYWcGVDTP WLQDFHDPVV DATA SEQUENCE EVEVSVF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 2 S CB 0.000 63.066 63.200 -0.223 0.000 0.593 3 K N 0.363 120.722 120.400 -0.067 0.000 2.123 3 K HA 0.802 5.122 4.320 -0.000 0.000 0.248 3 K C -0.408 176.174 176.600 -0.030 0.000 0.969 3 K CA -0.595 55.669 56.287 -0.038 0.000 0.882 3 K CB 1.964 34.444 32.500 -0.034 0.000 1.080 3 K HN 0.916 nan 8.250 nan 0.000 0.441 4 A N 2.226 125.041 122.820 -0.008 0.000 2.288 4 A HA 0.501 4.821 4.320 -0.000 0.000 0.320 4 A C -0.439 177.155 177.584 0.017 0.000 1.217 4 A CA -0.586 51.459 52.037 0.013 0.000 0.840 4 A CB 0.586 19.599 19.000 0.022 0.000 1.179 4 A HN 0.733 nan 8.150 nan 0.000 0.504 5 R N 1.571 122.090 120.500 0.032 0.000 2.621 5 R HA 0.590 4.930 4.340 -0.000 0.000 0.292 5 R C -1.117 175.219 176.300 0.061 0.000 0.969 5 R CA -0.205 55.915 56.100 0.033 0.000 0.887 5 R CB 1.758 32.067 30.300 0.015 0.000 1.180 5 R HN 0.642 nan 8.270 nan 0.000 0.450 6 T N 2.952 117.539 114.554 0.055 0.000 2.829 6 T HA 0.415 4.765 4.350 -0.000 0.000 0.282 6 T C -0.933 173.803 174.700 0.059 0.000 0.990 6 T CA -0.442 61.700 62.100 0.071 0.000 1.028 6 T CB 1.499 70.408 68.868 0.068 0.000 0.951 6 T HN 0.229 nan 8.240 nan 0.000 0.460 7 V N 2.566 122.519 119.914 0.064 0.000 2.443 7 V HA 0.741 4.861 4.120 -0.000 0.000 0.293 7 V C -0.200 175.905 176.094 0.018 0.000 1.021 7 V CA -0.853 61.464 62.300 0.030 0.000 0.848 7 V CB 1.404 33.230 31.823 0.006 0.000 0.998 7 V HN 1.081 nan 8.190 nan 0.000 0.424 8 A N 3.633 126.465 122.820 0.020 0.000 2.342 8 A HA 1.026 5.346 4.320 -0.000 0.000 0.323 8 A C 0.093 177.567 177.584 -0.183 0.000 1.125 8 A CA -0.027 51.994 52.037 -0.027 0.000 0.785 8 A CB 1.808 20.934 19.000 0.210 0.000 1.221 8 A HN 1.234 nan 8.150 nan 0.000 0.463 9 G N 1.098 109.509 108.800 -0.649 0.000 2.677 9 G HA2 0.727 4.687 3.960 -0.000 0.000 0.291 9 G HA3 0.727 4.687 3.960 -0.000 0.000 0.291 9 G C -3.450 170.691 174.900 -1.266 0.000 1.435 9 G CA -1.168 43.480 45.100 -0.754 0.000 0.826 9 G HN 0.511 nan 8.290 nan 0.000 0.491 10 P HA 0.321 nan 4.420 nan 0.000 0.278 10 P C 0.435 177.636 177.300 -0.165 0.000 1.238 10 P CA -0.257 62.685 63.100 -0.263 0.000 0.794 10 P CB 1.401 33.201 31.700 0.167 0.000 0.955 11 V N 2.273 122.145 119.914 -0.071 0.000 2.720 11 V HA 0.131 4.251 4.120 -0.000 0.000 0.307 11 V C 1.919 178.003 176.094 -0.016 0.000 1.071 11 V CA 2.198 64.477 62.300 -0.035 0.000 1.199 11 V CB -0.650 31.179 31.823 0.010 0.000 0.900 11 V HN 1.084 nan 8.190 nan 0.000 0.494 12 G N 3.363 112.150 108.800 -0.020 0.000 2.205 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.261 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.261 12 G C 0.600 175.489 174.900 -0.018 0.000 0.980 12 G CA 0.188 45.281 45.100 -0.011 0.000 0.632 12 G HN 1.419 nan 8.290 nan 0.000 0.533 13 G N -0.385 108.394 108.800 -0.035 0.000 2.599 13 G HA2 0.467 4.426 3.960 -0.000 0.000 0.264 13 G HA3 0.467 4.426 3.960 -0.000 0.000 0.264 13 G C 0.170 175.039 174.900 -0.052 0.000 1.200 13 G CA 0.779 45.855 45.100 -0.040 0.000 0.896 13 G HN 0.873 nan 8.290 nan 0.000 0.536 14 S N -0.244 115.425 115.700 -0.051 0.000 2.434 14 S HA 0.311 4.781 4.470 -0.000 0.000 0.318 14 S C -0.306 174.245 174.600 -0.081 0.000 1.062 14 S CA -0.580 57.583 58.200 -0.062 0.000 1.116 14 S CB 0.041 63.212 63.200 -0.048 0.000 0.977 14 S HN 0.469 nan 8.310 nan 0.000 0.480 15 L N 5.065 126.223 121.223 -0.108 0.000 2.305 15 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 15 L C 0.100 176.880 176.870 -0.150 0.000 1.085 15 L CA 0.329 55.093 54.840 -0.127 0.000 0.813 15 L CB 1.574 43.547 42.059 -0.142 0.000 1.157 15 L HN 0.489 nan 8.230 nan 0.000 0.436 16 S N 4.662 120.284 115.700 -0.131 0.000 2.520 16 S HA 0.532 5.002 4.470 -0.000 0.000 0.324 16 S C -0.785 173.719 174.600 -0.160 0.000 1.069 16 S CA -0.691 57.423 58.200 -0.144 0.000 1.121 16 S CB 0.379 63.519 63.200 -0.100 0.000 0.971 16 S HN 0.433 nan 8.310 nan 0.000 0.463 17 V N 6.644 126.416 119.914 -0.236 0.000 2.385 17 V HA 0.356 4.476 4.120 -0.000 0.000 0.269 17 V C 0.147 176.104 176.094 -0.228 0.000 1.043 17 V CA -0.400 61.754 62.300 -0.243 0.000 0.906 17 V CB 1.089 32.669 31.823 -0.406 0.000 0.995 17 V HN 0.803 nan 8.190 nan 0.000 0.467 18 Q N 3.426 123.117 119.800 -0.182 0.000 2.290 18 Q HA 0.461 4.801 4.340 -0.000 0.000 0.259 18 Q C -1.107 174.735 176.000 -0.264 0.000 0.941 18 Q CA -0.455 55.226 55.803 -0.204 0.000 0.912 18 Q CB 1.938 30.590 28.738 -0.144 0.000 1.244 18 Q HN 0.745 nan 8.270 nan 0.000 0.441 19 c N 4.919 123.255 118.600 -0.440 0.000 2.409 19 c HA 0.403 4.972 4.570 -0.000 0.000 0.297 19 c C -2.240 171.586 174.090 -0.440 0.000 1.083 19 c CA -1.713 54.279 56.329 -0.561 0.000 1.515 19 c CB 0.003 41.879 42.510 -1.057 0.000 1.869 19 c HN 0.629 nan 8.230 nan 0.000 0.413 20 P HA 0.348 nan 4.420 nan 0.000 0.272 20 P C -0.928 176.345 177.300 -0.045 0.000 1.230 20 P CA 0.244 63.219 63.100 -0.208 0.000 0.788 20 P CB 0.465 32.072 31.700 -0.155 0.000 0.949 21 Y N -2.422 117.874 120.300 -0.006 0.000 2.896 21 Y HA 0.691 5.241 4.550 -0.000 0.000 0.317 21 Y C -0.459 175.549 175.900 0.181 0.000 1.444 21 Y CA -1.222 56.935 58.100 0.094 0.000 1.084 21 Y CB 0.622 39.144 38.460 0.103 0.000 1.382 21 Y HN 0.276 nan 8.280 nan 0.000 0.471 22 E N 0.090 120.708 120.200 0.697 0.000 2.281 22 E HA 0.385 4.735 4.350 -0.000 0.000 0.257 22 E C -0.039 176.706 176.600 0.240 0.000 0.971 22 E CA -1.057 55.512 56.400 0.282 0.000 0.839 22 E CB 1.942 31.705 29.700 0.105 0.000 1.238 22 E HN 0.587 nan 8.360 nan 0.000 0.412 23 K N 0.922 121.370 120.400 0.080 0.000 2.103 23 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 23 K C 1.795 178.395 176.600 -0.000 0.000 1.048 23 K CA 1.951 58.277 56.287 0.065 0.000 0.930 23 K CB -0.099 32.413 32.500 0.020 0.000 0.716 23 K HN 0.544 nan 8.250 nan 0.000 0.444 24 E N 0.191 120.303 120.200 -0.148 0.000 2.265 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 24 E C 1.163 177.638 176.600 -0.208 0.000 0.996 24 E CA 1.109 57.384 56.400 -0.209 0.000 0.832 24 E CB -0.170 29.358 29.700 -0.287 0.000 0.756 24 E HN 0.464 nan 8.360 nan 0.000 0.491 25 H N 0.210 119.282 119.070 0.005 0.000 2.553 25 H HA 0.203 4.758 4.556 -0.000 0.000 0.265 25 H C 1.706 176.876 175.328 -0.263 0.000 0.964 25 H CA 0.267 56.217 56.048 -0.164 0.000 1.156 25 H CB -0.006 29.607 29.762 -0.248 0.000 1.411 25 H HN 0.183 nan 8.280 nan 0.000 0.558 26 R N 0.966 121.498 120.500 0.053 0.000 2.113 26 R HA -0.146 4.194 4.340 -0.000 0.000 0.244 26 R C 2.020 178.301 176.300 -0.031 0.000 1.142 26 R CA 2.301 58.467 56.100 0.111 0.000 0.953 26 R CB -0.053 30.345 30.300 0.164 0.000 0.860 26 R HN 0.403 nan 8.270 nan 0.000 0.438 27 T N -1.876 112.647 114.554 -0.052 0.000 3.081 27 T HA 0.199 4.549 4.350 -0.000 0.000 0.250 27 T C 1.028 175.651 174.700 -0.129 0.000 1.100 27 T CA -0.228 61.836 62.100 -0.061 0.000 1.038 27 T CB -0.006 68.846 68.868 -0.026 0.000 0.962 27 T HN -0.003 nan 8.240 nan 0.000 0.516 28 L N 2.555 123.665 121.223 -0.187 0.000 2.483 28 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 28 L C 0.885 177.566 176.870 -0.315 0.000 1.220 28 L CA -0.463 54.223 54.840 -0.258 0.000 0.833 28 L CB -0.067 41.814 42.059 -0.296 0.000 1.102 28 L HN 0.250 nan 8.230 nan 0.000 0.490 29 N N 2.379 120.881 118.700 -0.330 0.000 2.412 29 N HA -0.025 4.715 4.740 -0.000 0.000 0.258 29 N C -0.991 174.292 175.510 -0.379 0.000 1.236 29 N CA 0.330 53.169 53.050 -0.352 0.000 0.882 29 N CB 0.476 38.771 38.487 -0.320 0.000 1.066 29 N HN 0.273 nan 8.380 nan 0.000 0.465 30 K N 3.019 123.124 120.400 -0.491 0.000 2.182 30 K HA 0.302 4.622 4.320 -0.000 0.000 0.262 30 K C -0.734 175.568 176.600 -0.495 0.000 0.957 30 K CA -0.525 55.255 56.287 -0.845 0.000 0.842 30 K CB 1.008 32.548 32.500 -1.600 0.000 1.099 30 K HN 0.667 nan 8.250 nan 0.000 0.438 31 Y N -1.180 118.898 120.300 -0.371 0.000 2.609 31 Y HA 0.640 5.190 4.550 -0.001 0.000 0.342 31 Y C -1.228 174.851 175.900 0.299 0.000 1.058 31 Y CA -1.472 56.602 58.100 -0.044 0.000 1.055 31 Y CB 1.551 39.994 38.460 -0.028 0.000 1.292 31 Y HN 0.630 nan 8.280 nan 0.000 0.476 32 W N 3.835 125.348 121.300 0.356 0.000 2.656 32 W HA 0.663 5.322 4.660 -0.001 0.000 0.327 32 W C -1.709 175.021 176.519 0.351 0.000 1.041 32 W CA -1.104 56.433 57.345 0.321 0.000 1.229 32 W CB 1.942 31.514 29.460 0.187 0.000 1.397 32 W HN 1.195 nan 8.180 nan 0.000 0.479 33 c N 3.758 122.306 118.600 -0.088 0.000 3.303 33 c HA 0.555 5.125 4.570 -0.000 0.000 0.340 33 c C -0.720 173.192 174.090 -0.297 0.000 1.274 33 c CA -1.149 55.107 56.329 -0.122 0.000 1.234 33 c CB 1.501 44.030 42.510 0.033 0.000 1.532 33 c HN 0.788 nan 8.230 nan 0.000 0.483 34 R N 1.304 121.603 120.500 -0.334 0.000 2.594 34 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 34 R C -2.409 173.575 176.300 -0.527 0.000 1.074 34 R CA -0.865 54.940 56.100 -0.492 0.000 1.105 34 R CB 0.194 30.237 30.300 -0.430 0.000 1.008 34 R HN 0.536 nan 8.270 nan 0.000 0.472 35 P HA 0.062 nan 4.420 nan 0.000 0.269 35 P C -2.353 174.529 177.300 -0.696 0.000 1.215 35 P CA -1.094 61.345 63.100 -1.102 0.000 0.780 35 P CB -0.185 30.983 31.700 -0.886 0.000 0.898 36 P HA 0.027 nan 4.420 nan 0.000 0.265 36 P C 0.778 177.930 177.300 -0.247 0.000 1.193 36 P CA 0.354 63.257 63.100 -0.328 0.000 0.765 36 P CB 0.322 31.928 31.700 -0.156 0.000 0.823 37 Q N 1.734 121.418 119.800 -0.193 0.000 2.050 37 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 37 Q C 1.206 177.086 176.000 -0.200 0.000 0.980 37 Q CA 1.471 57.170 55.803 -0.173 0.000 0.840 37 Q CB -0.064 28.590 28.738 -0.140 0.000 0.898 37 Q HN 0.510 nan 8.270 nan 0.000 0.424 38 I N -2.931 117.500 120.570 -0.232 0.000 4.222 38 I HA 0.044 4.214 4.170 -0.000 0.000 0.256 38 I C 0.939 176.797 176.117 -0.431 0.000 0.969 38 I CA -0.105 60.935 61.300 -0.433 0.000 2.156 38 I CB 0.027 37.688 38.000 -0.564 0.000 1.559 38 I HN -0.021 nan 8.210 nan 0.000 0.467 39 F N 1.134 121.068 119.950 -0.026 0.000 2.298 39 F HA 0.363 4.890 4.527 -0.000 0.000 0.282 39 F C 0.778 176.646 175.800 0.114 0.000 1.045 39 F CA 0.371 58.364 58.000 -0.011 0.000 1.280 39 F CB -0.028 38.963 39.000 -0.015 0.000 1.114 39 F HN -0.191 nan 8.300 nan 0.000 0.546 40 L N 0.152 121.547 121.223 0.287 0.000 2.333 40 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 40 L C -0.374 176.526 176.870 0.049 0.000 1.010 40 L CA -1.291 53.683 54.840 0.223 0.000 0.818 40 L CB 1.863 44.027 42.059 0.175 0.000 1.306 40 L HN 0.183 nan 8.230 nan 0.000 0.430 41 c N -1.574 117.016 118.600 -0.017 0.000 2.362 41 c HA 0.459 5.029 4.570 -0.000 0.000 0.363 41 c C 0.187 174.202 174.090 -0.125 0.000 1.220 41 c CA -0.824 55.429 56.329 -0.127 0.000 2.379 41 c CB 1.129 43.522 42.510 -0.195 0.000 2.351 41 c HN 0.800 nan 8.230 nan 0.000 0.582 42 D N 1.260 121.589 120.400 -0.119 0.000 2.393 42 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 42 D C -0.173 176.079 176.300 -0.081 0.000 1.192 42 D CA 0.140 54.087 54.000 -0.089 0.000 0.882 42 D CB 0.129 40.889 40.800 -0.066 0.000 1.038 42 D HN 0.508 nan 8.370 nan 0.000 0.499 43 K N 4.566 124.896 120.400 -0.116 0.000 2.382 43 K HA 0.088 4.408 4.320 -0.000 0.000 0.286 43 K C 1.388 178.005 176.600 0.028 0.000 1.062 43 K CA -0.113 56.120 56.287 -0.089 0.000 1.000 43 K CB 1.060 33.428 32.500 -0.220 0.000 0.954 43 K HN 0.515 nan 8.250 nan 0.000 0.470 44 I N 2.179 122.821 120.570 0.119 0.000 2.202 44 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 44 I C 0.947 177.167 176.117 0.171 0.000 1.091 44 I CA 1.035 62.440 61.300 0.175 0.000 1.368 44 I CB -0.030 38.157 38.000 0.311 0.000 1.058 44 I HN 0.359 nan 8.210 nan 0.000 0.410 45 V N -1.221 118.823 119.914 0.217 0.000 3.147 45 V HA 0.673 4.793 4.120 -0.000 0.000 0.306 45 V C -1.089 175.090 176.094 0.142 0.000 1.209 45 V CA -0.802 61.587 62.300 0.147 0.000 1.023 45 V CB 1.973 33.871 31.823 0.125 0.000 1.059 45 V HN 0.394 nan 8.190 nan 0.000 0.435 46 E N 0.191 120.424 120.200 0.054 0.000 2.407 46 E HA 0.440 4.789 4.350 -0.000 0.000 0.279 46 E C -0.158 176.392 176.600 -0.082 0.000 1.012 46 E CA -0.147 56.249 56.400 -0.007 0.000 0.800 46 E CB 1.846 31.528 29.700 -0.029 0.000 1.276 46 E HN 0.829 nan 8.360 nan 0.000 0.452 47 T N -1.232 113.221 114.554 -0.169 0.000 3.067 47 T HA 0.181 4.531 4.350 -0.000 0.000 0.257 47 T C 0.461 175.022 174.700 -0.233 0.000 1.105 47 T CA 0.175 62.172 62.100 -0.172 0.000 1.104 47 T CB -0.159 68.587 68.868 -0.202 0.000 0.925 47 T HN 0.403 nan 8.240 nan 0.000 0.498 48 K N 0.837 120.980 120.400 -0.429 0.000 2.984 48 K HA 0.554 4.874 4.320 -0.000 0.000 0.211 48 K C -0.590 175.305 176.600 -1.174 0.000 1.174 48 K CA -0.625 55.061 56.287 -1.001 0.000 0.978 48 K CB 1.423 33.316 32.500 -1.011 0.000 1.212 48 K HN 0.373 nan 8.250 nan 0.000 0.589 49 G N -0.380 108.036 108.800 -0.640 0.000 2.506 49 G HA2 0.117 4.077 3.960 -0.000 0.000 0.292 49 G HA3 0.117 4.077 3.960 -0.000 0.000 0.292 49 G C 0.325 175.315 174.900 0.150 0.000 1.425 49 G CA -0.625 44.367 45.100 -0.180 0.000 0.788 49 G HN 0.114 nan 8.290 nan 0.000 0.490 50 S N -0.890 114.916 115.700 0.177 0.000 2.547 50 S HA 0.156 4.626 4.470 -0.000 0.000 0.235 50 S C 2.192 176.843 174.600 0.085 0.000 0.980 50 S CA 1.559 59.850 58.200 0.153 0.000 0.941 50 S CB 0.068 63.338 63.200 0.116 0.000 0.763 50 S HN 1.496 nan 8.310 nan 0.000 0.532 51 A N 1.453 124.302 122.820 0.049 0.000 2.016 51 A HA 0.515 4.835 4.320 -0.000 0.000 0.217 51 A C 1.437 179.050 177.584 0.048 0.000 1.162 51 A CA 0.582 52.640 52.037 0.035 0.000 0.662 51 A CB -1.166 17.842 19.000 0.013 0.000 0.812 51 A HN 1.698 nan 8.150 nan 0.000 0.450 52 G N -1.141 107.693 108.800 0.056 0.000 2.721 52 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.686 52 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.686 52 G C 0.075 174.999 174.900 0.041 0.000 1.236 52 G CA -0.017 45.117 45.100 0.056 0.000 0.786 52 G HN 0.298 nan 8.290 nan 0.000 0.616 53 K N -0.174 120.247 120.400 0.035 0.000 2.432 53 K HA 0.050 4.370 4.320 -0.000 0.000 0.196 53 K C 1.196 177.810 176.600 0.023 0.000 1.038 53 K CA 1.053 57.353 56.287 0.022 0.000 0.986 53 K CB 0.260 32.769 32.500 0.014 0.000 0.782 53 K HN 0.522 nan 8.250 nan 0.000 0.485 54 R N 1.353 121.870 120.500 0.028 0.000 2.538 54 R HA 0.174 4.514 4.340 -0.000 0.000 0.292 54 R C -2.011 174.309 176.300 0.033 0.000 1.008 54 R CA -0.653 55.460 56.100 0.023 0.000 0.896 54 R CB 0.929 31.238 30.300 0.016 0.000 1.187 54 R HN -0.034 nan 8.270 nan 0.000 0.440 55 N N 3.359 122.082 118.700 0.037 0.000 2.655 55 N HA 0.444 5.184 4.740 -0.000 0.000 0.277 55 N C -0.054 175.483 175.510 0.044 0.000 1.177 55 N CA 0.442 53.518 53.050 0.043 0.000 0.882 55 N CB 1.618 40.138 38.487 0.054 0.000 1.481 55 N HN 0.889 nan 8.380 nan 0.000 0.547 56 G N 3.209 112.028 108.800 0.033 0.000 2.556 56 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.283 56 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.283 56 G C 0.483 175.396 174.900 0.022 0.000 1.177 56 G CA 0.238 45.356 45.100 0.030 0.000 0.978 56 G HN 0.689 nan 8.290 nan 0.000 0.554 57 R N -0.277 120.237 120.500 0.025 0.000 2.313 57 R HA 0.328 4.668 4.340 -0.000 0.000 0.199 57 R C 0.335 176.628 176.300 -0.010 0.000 0.958 57 R CA 0.505 56.609 56.100 0.008 0.000 1.047 57 R CB 0.142 30.449 30.300 0.013 0.000 0.955 57 R HN 0.281 nan 8.270 nan 0.000 0.481 58 V N 1.050 120.967 119.914 0.006 0.000 2.435 58 V HA 0.353 4.472 4.120 -0.000 0.000 0.290 58 V C -0.005 176.072 176.094 -0.029 0.000 1.030 58 V CA -0.705 61.580 62.300 -0.026 0.000 0.881 58 V CB 1.627 33.483 31.823 0.055 0.000 0.983 58 V HN 0.213 nan 8.190 nan 0.000 0.445 59 S N 4.675 120.328 115.700 -0.079 0.000 2.588 59 S HA 0.844 5.314 4.470 -0.000 0.000 0.275 59 S C -1.080 173.476 174.600 -0.073 0.000 1.130 59 S CA -0.720 57.450 58.200 -0.050 0.000 0.855 59 S CB 2.247 65.425 63.200 -0.037 0.000 1.116 59 S HN 0.748 nan 8.310 nan 0.000 0.472 60 I N 0.831 121.385 120.570 -0.027 0.000 2.686 60 I HA 0.687 4.857 4.170 -0.000 0.000 0.295 60 I C -1.188 174.935 176.117 0.009 0.000 1.114 60 I CA -0.872 60.426 61.300 -0.003 0.000 1.038 60 I CB 1.978 39.992 38.000 0.024 0.000 1.238 60 I HN 0.946 nan 8.210 nan 0.000 0.420 61 R N 4.877 125.403 120.500 0.044 0.000 2.538 61 R HA 0.326 4.666 4.340 -0.000 0.000 0.292 61 R C -1.736 174.629 176.300 0.109 0.000 1.008 61 R CA -0.597 55.531 56.100 0.047 0.000 0.896 61 R CB 1.468 31.787 30.300 0.032 0.000 1.187 61 R HN 0.572 nan 8.270 nan 0.000 0.440 62 D N 1.314 121.763 120.400 0.081 0.000 2.256 62 D HA 0.231 4.870 4.640 -0.000 0.000 0.250 62 D C -0.972 175.412 176.300 0.140 0.000 1.093 62 D CA 0.161 54.249 54.000 0.146 0.000 0.882 62 D CB 1.623 42.451 40.800 0.046 0.000 1.185 62 D HN 0.395 nan 8.370 nan 0.000 0.437 63 S N 4.657 120.468 115.700 0.186 0.000 2.130 63 S HA 0.234 4.704 4.470 -0.000 0.000 0.165 63 S C -1.875 172.794 174.600 0.116 0.000 1.677 63 S CA -0.921 57.343 58.200 0.107 0.000 1.227 63 S CB 1.509 64.740 63.200 0.051 0.000 1.115 63 S HN 0.457 nan 8.310 nan 0.000 0.452 64 P HA -0.039 nan 4.420 nan 0.000 0.221 64 P C 1.369 178.723 177.300 0.091 0.000 1.150 64 P CA 0.687 63.912 63.100 0.209 0.000 0.800 64 P CB 0.150 31.957 31.700 0.178 0.000 0.787 65 A N 0.600 123.450 122.820 0.050 0.000 1.978 65 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 65 A C 1.739 179.313 177.584 -0.018 0.000 1.170 65 A CA 1.696 53.743 52.037 0.017 0.000 0.636 65 A CB -1.105 17.903 19.000 0.014 0.000 0.810 65 A HN 0.179 nan 8.150 nan 0.000 0.448 66 N N -0.668 118.007 118.700 -0.041 0.000 2.230 66 N HA 0.272 5.011 4.740 -0.000 0.000 0.202 66 N C -0.100 175.289 175.510 -0.201 0.000 1.119 66 N CA -0.053 52.943 53.050 -0.090 0.000 0.851 66 N CB 0.149 38.593 38.487 -0.071 0.000 0.990 66 N HN 0.377 nan 8.380 nan 0.000 0.497 67 L N 0.441 121.489 121.223 -0.292 0.000 3.677 67 L HA -0.253 4.086 4.340 -0.000 0.000 0.464 67 L C -0.264 175.952 176.870 -1.089 0.000 1.278 67 L CA 0.325 54.706 54.840 -0.766 0.000 0.806 67 L CB -1.858 39.948 42.059 -0.422 0.000 1.610 67 L HN 0.148 nan 8.230 nan 0.000 0.867 68 S N -0.285 114.936 115.700 -0.797 0.000 2.547 68 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 68 S C -0.741 173.950 174.600 0.151 0.000 1.150 68 S CA -0.648 57.333 58.200 -0.365 0.000 0.850 68 S CB 1.656 64.720 63.200 -0.228 0.000 1.118 68 S HN 0.325 nan 8.310 nan 0.000 0.461 69 F N 0.400 120.432 119.950 0.137 0.000 2.611 69 F HA 0.897 5.424 4.527 -0.000 0.000 0.324 69 F C -0.412 175.389 175.800 0.003 0.000 1.061 69 F CA -0.700 57.360 58.000 0.099 0.000 0.954 69 F CB 1.506 40.588 39.000 0.136 0.000 1.301 69 F HN 0.366 nan 8.300 nan 0.000 0.482 70 T N 2.043 116.705 114.554 0.181 0.000 2.824 70 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 70 T C -1.044 173.651 174.700 -0.007 0.000 0.993 70 T CA -0.601 61.496 62.100 -0.005 0.000 0.967 70 T CB 1.672 70.521 68.868 -0.032 0.000 0.960 70 T HN 0.576 nan 8.240 nan 0.000 0.441 71 V N 3.453 123.253 119.914 -0.189 0.000 2.459 71 V HA 0.530 4.649 4.120 -0.000 0.000 0.295 71 V C 0.179 176.034 176.094 -0.398 0.000 1.029 71 V CA -0.689 61.391 62.300 -0.366 0.000 0.874 71 V CB 1.830 33.143 31.823 -0.850 0.000 0.985 71 V HN 0.965 nan 8.190 nan 0.000 0.438 72 T N 6.249 120.621 114.554 -0.303 0.000 2.779 72 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 72 T C -0.660 173.895 174.700 -0.242 0.000 0.987 72 T CA -0.370 61.589 62.100 -0.236 0.000 0.966 72 T CB 1.149 69.932 68.868 -0.141 0.000 0.933 72 T HN 0.207 nan 8.240 nan 0.000 0.442 73 L N 3.919 125.007 121.223 -0.225 0.000 2.277 73 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 73 L C 0.562 177.375 176.870 -0.095 0.000 1.028 73 L CA -0.239 54.506 54.840 -0.159 0.000 0.835 73 L CB 0.729 42.691 42.059 -0.162 0.000 1.215 73 L HN 0.626 nan 8.230 nan 0.000 0.425 74 E N 2.343 122.505 120.200 -0.063 0.000 2.349 74 E HA 0.131 4.481 4.350 -0.000 0.000 0.265 74 E C 0.202 176.787 176.600 -0.026 0.000 1.064 74 E CA -0.515 55.860 56.400 -0.042 0.000 0.886 74 E CB 0.528 30.210 29.700 -0.030 0.000 1.036 74 E HN 0.460 nan 8.360 nan 0.000 0.413 75 N N 1.720 120.406 118.700 -0.023 0.000 2.696 75 N HA -0.206 4.534 4.740 -0.000 0.000 0.256 75 N C -1.227 174.277 175.510 -0.010 0.000 1.031 75 N CA 0.104 53.147 53.050 -0.012 0.000 0.730 75 N CB -1.043 37.443 38.487 -0.003 0.000 0.894 75 N HN 0.386 nan 8.380 nan 0.000 0.544 76 L N 1.028 122.235 121.223 -0.025 0.000 2.559 76 L HA 0.216 4.556 4.340 -0.000 0.000 0.274 76 L C 1.007 177.870 176.870 -0.012 0.000 1.205 76 L CA 0.886 55.710 54.840 -0.027 0.000 0.907 76 L CB 0.232 42.251 42.059 -0.068 0.000 1.153 76 L HN 0.461 nan 8.230 nan 0.000 0.490 77 T N -0.111 114.449 114.554 0.010 0.000 2.926 77 T HA 0.390 4.739 4.350 -0.000 0.000 0.289 77 T C 0.811 175.526 174.700 0.025 0.000 1.054 77 T CA -0.687 61.424 62.100 0.017 0.000 1.015 77 T CB 1.043 69.928 68.868 0.027 0.000 1.167 77 T HN 0.633 nan 8.240 nan 0.000 0.526 78 E N 0.272 120.487 120.200 0.026 0.000 2.160 78 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 78 E C 1.726 178.351 176.600 0.042 0.000 0.991 78 E CA 1.496 57.915 56.400 0.031 0.000 0.810 78 E CB -0.034 29.684 29.700 0.029 0.000 0.742 78 E HN 0.750 nan 8.360 nan 0.000 0.466 79 E N 0.525 120.751 120.200 0.044 0.000 2.274 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 79 E C 1.330 177.979 176.600 0.082 0.000 0.996 79 E CA 0.604 57.032 56.400 0.047 0.000 0.840 79 E CB 0.099 29.822 29.700 0.038 0.000 0.772 79 E HN 0.212 nan 8.360 nan 0.000 0.491 80 D N 1.187 121.656 120.400 0.115 0.000 2.219 80 D HA -0.032 4.607 4.640 -0.000 0.000 0.205 80 D C 0.753 177.216 176.300 0.272 0.000 0.970 80 D CA 0.537 54.665 54.000 0.213 0.000 0.851 80 D CB -0.216 40.682 40.800 0.165 0.000 0.943 80 D HN 0.117 nan 8.370 nan 0.000 0.488 81 A N 0.135 123.049 122.820 0.157 0.000 2.536 81 A HA 0.456 4.776 4.320 -0.000 0.000 0.234 81 A C 1.110 178.770 177.584 0.126 0.000 1.076 81 A CA 0.911 53.037 52.037 0.148 0.000 0.769 81 A CB 0.022 19.070 19.000 0.079 0.000 1.020 81 A HN 0.385 nan 8.150 nan 0.000 0.508 82 G N -0.630 108.243 108.800 0.122 0.000 2.343 82 G HA2 0.337 4.296 3.960 -0.000 0.000 0.562 82 G HA3 0.337 4.296 3.960 -0.000 0.000 0.562 82 G C -0.423 174.472 174.900 -0.009 0.000 1.269 82 G CA -0.281 44.816 45.100 -0.006 0.000 1.011 82 G HN 1.263 nan 8.290 nan 0.000 0.498 83 T N 0.674 115.131 114.554 -0.162 0.000 2.856 83 T HA 0.668 5.018 4.350 -0.000 0.000 0.292 83 T C -0.818 173.667 174.700 -0.359 0.000 0.980 83 T CA 0.435 62.470 62.100 -0.108 0.000 1.091 83 T CB 0.864 69.694 68.868 -0.063 0.000 0.936 83 T HN 0.490 nan 8.240 nan 0.000 0.503 84 Y N -0.451 119.770 120.300 -0.131 0.000 2.615 84 Y HA 0.533 5.083 4.550 -0.000 0.000 0.341 84 Y C -1.032 174.856 175.900 -0.020 0.000 1.089 84 Y CA -1.395 56.480 58.100 -0.375 0.000 1.049 84 Y CB 1.573 39.388 38.460 -1.075 0.000 1.296 84 Y HN 0.540 nan 8.280 nan 0.000 0.470 85 W N 0.784 121.983 121.300 -0.170 0.000 2.429 85 W HA 0.459 5.118 4.660 -0.001 0.000 0.314 85 W C -0.876 175.665 176.519 0.037 0.000 1.062 85 W CA -1.811 55.506 57.345 -0.047 0.000 1.211 85 W CB 1.448 30.904 29.460 -0.007 0.000 1.305 85 W HN 0.398 nan 8.180 nan 0.000 0.476 86 c N 4.060 122.846 118.600 0.309 0.000 2.311 86 c HA 0.508 5.078 4.570 -0.000 0.000 0.357 86 c C 1.209 175.362 174.090 0.106 0.000 1.086 86 c CA -0.201 56.340 56.329 0.353 0.000 1.486 86 c CB -1.736 40.828 42.510 0.091 0.000 1.974 86 c HN 0.672 nan 8.230 nan 0.000 0.508 87 G N 2.236 110.907 108.800 -0.216 0.000 2.462 87 G HA2 0.663 4.623 3.960 -0.000 0.000 0.319 87 G HA3 0.663 4.623 3.960 -0.000 0.000 0.319 87 G C -0.605 173.636 174.900 -1.098 0.000 1.171 87 G CA -0.236 44.264 45.100 -1.001 0.000 0.920 87 G HN 0.908 nan 8.290 nan 0.000 0.499 88 V N -0.773 118.653 119.914 -0.814 0.000 2.841 88 V HA 0.885 5.004 4.120 -0.000 0.000 0.310 88 V C -1.211 174.735 176.094 -0.246 0.000 1.090 88 V CA -0.908 61.090 62.300 -0.503 0.000 0.930 88 V CB 1.853 33.412 31.823 -0.440 0.000 1.014 88 V HN 0.984 nan 8.190 nan 0.000 0.425 89 D N 0.941 121.228 120.400 -0.189 0.000 2.759 89 D HA 0.445 5.085 4.640 -0.000 0.000 0.321 89 D C -0.491 175.626 176.300 -0.304 0.000 1.267 89 D CA -0.466 53.380 54.000 -0.257 0.000 0.933 89 D CB 1.400 42.251 40.800 0.084 0.000 1.431 89 D HN 0.547 nan 8.370 nan 0.000 0.504 90 T N 1.253 115.683 114.554 -0.207 0.000 2.884 90 T HA 0.432 4.781 4.350 -0.000 0.000 0.298 90 T C -2.368 172.228 174.700 -0.173 0.000 0.998 90 T CA -0.653 61.362 62.100 -0.142 0.000 1.124 90 T CB 0.817 69.680 68.868 -0.010 0.000 0.931 90 T HN 0.247 nan 8.240 nan 0.000 0.531 91 P HA -0.019 nan 4.420 nan 0.000 0.264 91 P C -0.305 176.776 177.300 -0.366 0.000 1.183 91 P CA 0.215 62.989 63.100 -0.544 0.000 0.763 91 P CB -0.028 31.380 31.700 -0.486 0.000 0.807 92 W N 0.161 121.454 121.300 -0.012 0.000 2.869 92 W HA -0.228 4.432 4.660 0.000 0.000 0.285 92 W C 0.010 176.529 176.519 -0.001 0.000 1.098 92 W CA -0.029 57.312 57.345 -0.007 0.000 0.571 92 W CB -2.606 26.851 29.460 -0.006 0.000 2.131 92 W HN 0.291 nan 8.180 nan 0.000 1.367 93 L N -3.308 117.961 121.223 0.076 0.000 2.409 93 L HA 0.672 5.012 4.340 -0.000 0.000 0.255 93 L C 0.037 176.925 176.870 0.030 0.000 1.027 93 L CA -1.324 53.560 54.840 0.073 0.000 0.834 93 L CB 1.266 43.380 42.059 0.090 0.000 1.426 93 L HN -0.070 nan 8.230 nan 0.000 0.411 94 Q N 2.117 121.944 119.800 0.044 0.000 2.655 94 Q HA 0.281 4.621 4.340 -0.000 0.000 0.228 94 Q C -1.473 174.583 176.000 0.093 0.000 1.186 94 Q CA -0.439 55.388 55.803 0.040 0.000 1.004 94 Q CB 0.614 29.369 28.738 0.029 0.000 1.242 94 Q HN 0.774 nan 8.270 nan 0.000 0.558 95 D N 0.256 120.741 120.400 0.141 0.000 2.374 95 D HA 0.269 4.909 4.640 -0.000 0.000 0.239 95 D C -0.859 175.636 176.300 0.325 0.000 0.991 95 D CA -0.852 53.279 54.000 0.218 0.000 0.960 95 D CB 1.022 41.960 40.800 0.230 0.000 1.284 95 D HN 0.133 nan 8.370 nan 0.000 0.512 96 F N 0.859 120.924 119.950 0.192 0.000 2.411 96 F HA 0.380 4.906 4.527 -0.000 0.000 0.355 96 F C -0.801 175.087 175.800 0.146 0.000 1.117 96 F CA -0.165 57.971 58.000 0.227 0.000 1.139 96 F CB 0.687 39.789 39.000 0.170 0.000 1.120 96 F HN 0.260 nan 8.300 nan 0.000 0.493 97 H N 2.692 121.424 119.070 -0.563 0.000 2.690 97 H HA 0.234 4.790 4.556 -0.000 0.000 0.368 97 H C -0.995 173.868 175.328 -0.775 0.000 1.150 97 H CA -0.928 54.869 56.048 -0.418 0.000 1.174 97 H CB 1.253 30.896 29.762 -0.199 0.000 1.684 97 H HN 0.524 nan 8.280 nan 0.000 0.538 98 D N 3.113 123.312 120.400 -0.334 0.000 2.525 98 D HA 0.002 4.642 4.640 -0.000 0.000 0.235 98 D C -2.115 173.885 176.300 -0.500 0.000 1.137 98 D CA -0.804 52.972 54.000 -0.375 0.000 0.868 98 D CB 0.622 41.340 40.800 -0.137 0.000 1.180 98 D HN 0.213 nan 8.370 nan 0.000 0.465 99 P HA -0.028 nan 4.420 nan 0.000 0.272 99 P C 0.916 177.938 177.300 -0.464 0.000 1.240 99 P CA -0.378 62.298 63.100 -0.707 0.000 0.791 99 P CB 0.922 31.942 31.700 -1.134 0.000 0.978 100 V N -0.335 119.361 119.914 -0.362 0.000 2.535 100 V HA 0.056 4.176 4.120 -0.000 0.000 0.246 100 V C 0.709 176.688 176.094 -0.193 0.000 1.045 100 V CA 1.079 63.205 62.300 -0.290 0.000 1.058 100 V CB -0.450 31.188 31.823 -0.308 0.000 0.689 100 V HN 0.236 nan 8.190 nan 0.000 0.461 101 V N 0.678 120.488 119.914 -0.174 0.000 2.760 101 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 101 V C -0.821 175.228 176.094 -0.076 0.000 1.077 101 V CA -0.718 61.517 62.300 -0.109 0.000 0.910 101 V CB 1.911 33.687 31.823 -0.080 0.000 1.008 101 V HN 0.410 nan 8.190 nan 0.000 0.424 102 E N 2.689 122.863 120.200 -0.043 0.000 2.081 102 E HA 0.490 4.840 4.350 -0.000 0.000 0.281 102 E C -1.136 175.542 176.600 0.129 0.000 0.986 102 E CA -0.387 56.057 56.400 0.074 0.000 0.796 102 E CB 2.106 31.848 29.700 0.069 0.000 1.085 102 E HN 0.447 nan 8.360 nan 0.000 0.398 103 V N 3.260 123.299 119.914 0.208 0.000 2.427 103 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 103 V C -0.034 176.209 176.094 0.250 0.000 1.034 103 V CA -0.636 61.804 62.300 0.233 0.000 0.893 103 V CB 1.548 33.589 31.823 0.363 0.000 0.982 103 V HN 0.601 nan 8.190 nan 0.000 0.452 104 E N 3.803 124.118 120.200 0.192 0.000 2.109 104 E HA 0.454 4.804 4.350 -0.000 0.000 0.278 104 E C -1.008 175.709 176.600 0.195 0.000 0.954 104 E CA -0.282 56.228 56.400 0.182 0.000 0.779 104 E CB 1.608 31.378 29.700 0.117 0.000 1.093 104 E HN 0.432 nan 8.360 nan 0.000 0.401 105 V N 4.615 124.687 119.914 0.264 0.000 2.432 105 V HA 0.403 4.523 4.120 -0.000 0.000 0.275 105 V C -0.184 175.990 176.094 0.134 0.000 1.043 105 V CA -0.281 62.145 62.300 0.209 0.000 0.925 105 V CB 1.181 33.187 31.823 0.305 0.000 0.985 105 V HN 0.802 nan 8.190 nan 0.000 0.466 106 S N 4.675 120.416 115.700 0.068 0.000 2.500 106 S HA 0.802 5.272 4.470 -0.000 0.000 0.301 106 S C -0.978 173.588 174.600 -0.057 0.000 1.092 106 S CA -0.746 57.481 58.200 0.046 0.000 1.030 106 S CB 1.898 65.149 63.200 0.086 0.000 1.031 106 S HN 0.351 nan 8.310 nan 0.000 0.483 107 V N 4.236 124.121 119.914 -0.048 0.000 2.417 107 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 107 V C -0.572 175.487 176.094 -0.059 0.000 1.024 107 V CA -0.647 61.562 62.300 -0.151 0.000 0.861 107 V CB 0.418 32.207 31.823 -0.057 0.000 0.985 107 V HN 0.897 nan 8.190 nan 0.000 0.436 108 F N 0.000 119.967 119.950 0.028 0.000 2.286 108 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 108 F CA 0.000 58.013 58.000 0.021 0.000 1.383 108 F CB 0.000 39.011 39.000 0.018 0.000 1.145 108 F HN 0.000 nan 8.300 nan 0.000 0.574