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 1we0_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLIGTEVQPF RAQAFQSGKD FFEVTEADLK GKWSIVVFYP ADFSFVCPTE DATA SEQUENCE LEDVQKEYAE LKKLGVEVYS VSTDTHFVHK AWHENSPAVG SIEYIMIGDP DATA SEQUENCE SQTISRQFDV LNEETGLADR GTFIIDPDGV IQAIEINADG IGRDASTLIN DATA SEQUENCE KVKAAQYVRE NPGEVC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.650 174.600 0.084 0.000 1.055 1 S CA 0.000 58.243 58.200 0.072 0.000 1.107 1 S CB 0.000 63.244 63.200 0.074 0.000 0.593 2 L N 0.913 122.210 121.223 0.123 0.000 2.610 2 L HA 0.245 4.586 4.340 0.001 0.000 0.232 2 L C 0.852 177.810 176.870 0.146 0.000 1.149 2 L CA 0.104 55.018 54.840 0.124 0.000 0.872 2 L CB -0.559 41.597 42.059 0.161 0.000 0.992 2 L HN 0.683 nan 8.230 nan 0.000 0.447 3 I N 1.218 121.873 120.570 0.143 0.000 2.668 3 I HA 0.155 4.326 4.170 0.001 0.000 0.285 3 I C 1.312 177.490 176.117 0.102 0.000 1.168 3 I CA 0.849 62.231 61.300 0.136 0.000 1.424 3 I CB 0.281 38.346 38.000 0.109 0.000 1.377 3 I HN 0.318 nan 8.210 nan 0.000 0.560 4 G N 3.385 112.249 108.800 0.107 0.000 2.176 4 G HA2 -0.266 3.695 3.960 0.001 0.000 0.253 4 G HA3 -0.266 3.695 3.960 0.001 0.000 0.253 4 G C 0.459 175.393 174.900 0.056 0.000 0.979 4 G CA 0.487 45.633 45.100 0.077 0.000 0.641 4 G HN 1.086 nan 8.290 nan 0.000 0.530 5 T N -1.886 112.702 114.554 0.057 0.000 2.862 5 T HA 0.624 4.974 4.350 0.001 0.000 0.276 5 T C 0.044 174.750 174.700 0.010 0.000 0.974 5 T CA 0.227 62.340 62.100 0.021 0.000 0.966 5 T CB 2.247 71.116 68.868 0.002 0.000 1.072 5 T HN 0.370 nan 8.240 nan 0.000 0.538 6 E N 0.748 120.935 120.200 -0.021 0.000 2.216 6 E HA 0.421 4.771 4.350 0.001 0.000 0.279 6 E C -0.546 176.011 176.600 -0.072 0.000 0.997 6 E CA -0.896 55.486 56.400 -0.031 0.000 0.817 6 E CB 1.429 31.108 29.700 -0.034 0.000 1.096 6 E HN 0.562 nan 8.360 nan 0.000 0.393 7 V N 4.351 124.230 119.914 -0.059 0.000 2.644 7 V HA -0.122 3.998 4.120 0.001 0.000 0.305 7 V C 0.534 176.569 176.094 -0.098 0.000 1.053 7 V CA 0.660 62.893 62.300 -0.111 0.000 1.186 7 V CB 0.618 32.468 31.823 0.046 0.000 0.895 7 V HN 0.766 nan 8.190 nan 0.000 0.490 8 Q N 5.599 125.310 119.800 -0.149 0.000 2.312 8 Q HA 0.295 4.636 4.340 0.001 0.000 0.236 8 Q C -2.331 173.684 176.000 0.025 0.000 0.965 8 Q CA -1.697 54.062 55.803 -0.074 0.000 0.894 8 Q CB 0.760 29.435 28.738 -0.105 0.000 1.225 8 Q HN 0.511 nan 8.270 nan 0.000 0.478 9 P HA -0.033 nan 4.420 nan 0.000 0.264 9 P C -1.297 176.044 177.300 0.069 0.000 1.193 9 P CA 0.502 63.570 63.100 -0.052 0.000 0.763 9 P CB 0.198 31.862 31.700 -0.060 0.000 0.810 10 F N 0.398 120.322 119.950 -0.043 0.000 2.693 10 F HA 0.730 5.257 4.527 0.001 0.000 0.309 10 F C -1.371 174.413 175.800 -0.026 0.000 1.129 10 F CA -1.435 56.547 58.000 -0.031 0.000 0.948 10 F CB 1.690 40.679 39.000 -0.019 0.000 1.315 10 F HN 0.089 nan 8.300 nan 0.000 0.447 11 R N 1.973 122.618 120.500 0.242 0.000 2.515 11 R HA 0.881 5.221 4.340 0.001 0.000 0.291 11 R C -1.844 174.569 176.300 0.189 0.000 1.046 11 R CA -0.508 55.664 56.100 0.122 0.000 0.914 11 R CB 1.806 32.117 30.300 0.018 0.000 1.191 11 R HN 1.344 nan 8.270 nan 0.000 0.435 12 A N 2.917 125.850 122.820 0.188 0.000 2.594 12 A HA 0.500 4.820 4.320 0.001 0.000 0.291 12 A C -1.465 176.101 177.584 -0.030 0.000 1.105 12 A CA -0.854 51.231 52.037 0.080 0.000 0.694 12 A CB 1.964 21.027 19.000 0.105 0.000 1.291 12 A HN 0.538 nan 8.150 nan 0.000 0.410 13 Q N 0.082 119.774 119.800 -0.181 0.000 2.293 13 Q HA 0.615 4.956 4.340 0.001 0.000 0.251 13 Q C -0.108 175.723 176.000 -0.282 0.000 0.930 13 Q CA 0.126 55.677 55.803 -0.420 0.000 0.893 13 Q CB 1.711 29.786 28.738 -1.105 0.000 1.215 13 Q HN 1.009 nan 8.270 nan 0.000 0.425 14 A N 2.137 124.764 122.820 -0.321 0.000 2.527 14 A HA 0.814 5.135 4.320 0.001 0.000 0.293 14 A C -1.662 175.834 177.584 -0.147 0.000 1.117 14 A CA -0.638 51.260 52.037 -0.231 0.000 0.723 14 A CB 1.527 20.278 19.000 -0.416 0.000 1.313 14 A HN 0.604 nan 8.150 nan 0.000 0.411 15 F N 0.330 120.239 119.950 -0.068 0.000 2.565 15 F HA 0.734 5.261 4.527 0.001 0.000 0.313 15 F C -0.636 175.145 175.800 -0.031 0.000 1.091 15 F CA -0.331 57.695 58.000 0.043 0.000 0.915 15 F CB 1.933 41.117 39.000 0.305 0.000 1.208 15 F HN 0.717 nan 8.300 nan 0.000 0.453 16 Q N 4.129 123.157 119.800 -1.287 0.000 2.268 16 Q HA 0.285 4.625 4.340 0.001 0.000 0.266 16 Q C -1.296 174.012 176.000 -1.153 0.000 1.006 16 Q CA -0.787 54.423 55.803 -0.988 0.000 0.824 16 Q CB 2.122 30.783 28.738 -0.127 0.000 1.306 16 Q HN 0.865 nan 8.270 nan 0.000 0.424 17 S N 2.559 117.692 115.700 -0.945 0.000 2.998 17 S HA 0.297 4.767 4.470 0.001 0.000 0.348 17 S C 0.787 175.278 174.600 -0.183 0.000 1.210 17 S CA 1.776 59.766 58.200 -0.350 0.000 1.118 17 S CB -0.789 62.385 63.200 -0.042 0.000 0.832 17 S HN 1.002 nan 8.310 nan 0.000 0.516 18 G N 5.453 114.193 108.800 -0.100 0.000 2.261 18 G HA2 -0.173 3.788 3.960 0.001 0.000 0.228 18 G HA3 -0.173 3.788 3.960 0.001 0.000 0.228 18 G C -0.650 174.227 174.900 -0.039 0.000 2.090 18 G CA -0.287 44.786 45.100 -0.045 0.000 1.588 18 G HN 0.773 nan 8.290 nan 0.000 0.520 19 K N 1.996 122.367 120.400 -0.048 0.000 2.436 19 K HA 0.379 4.700 4.320 0.001 0.000 0.275 19 K C -0.325 176.309 176.600 0.058 0.000 0.999 19 K CA 0.126 56.423 56.287 0.017 0.000 0.980 19 K CB 0.930 33.440 32.500 0.017 0.000 0.919 19 K HN 0.454 nan 8.250 nan 0.000 0.484 20 D N 1.580 122.040 120.400 0.099 0.000 2.329 20 D HA 0.047 4.688 4.640 0.001 0.000 0.246 20 D C -0.239 176.197 176.300 0.227 0.000 1.111 20 D CA -0.511 53.527 54.000 0.064 0.000 0.941 20 D CB 0.517 41.371 40.800 0.091 0.000 1.169 20 D HN 0.158 nan 8.370 nan 0.000 0.441 21 F N 1.288 121.438 119.950 0.333 0.000 2.406 21 F HA -0.079 4.448 4.527 0.001 0.000 0.388 21 F C 0.478 176.408 175.800 0.216 0.000 0.948 21 F CA 0.806 58.931 58.000 0.208 0.000 1.182 21 F CB -0.604 38.547 39.000 0.252 0.000 0.890 21 F HN 0.174 nan 8.300 nan 0.000 0.570 22 F N -0.866 119.236 119.950 0.253 0.000 2.668 22 F HA 0.591 5.119 4.527 0.001 0.000 0.309 22 F C -0.690 175.156 175.800 0.077 0.000 1.117 22 F CA -1.563 56.515 58.000 0.130 0.000 0.951 22 F CB 1.060 40.119 39.000 0.099 0.000 1.323 22 F HN 0.428 nan 8.300 nan 0.000 0.451 23 E N 0.947 121.308 120.200 0.268 0.000 2.371 23 E HA 0.663 5.013 4.350 0.001 0.000 0.257 23 E C -1.465 175.279 176.600 0.240 0.000 1.134 23 E CA -0.672 55.813 56.400 0.141 0.000 0.919 23 E CB 1.563 31.317 29.700 0.090 0.000 1.025 23 E HN 0.596 nan 8.360 nan 0.000 0.438 24 V N 1.823 121.823 119.914 0.144 0.000 2.851 24 V HA 0.385 4.506 4.120 0.001 0.000 0.307 24 V C -0.215 175.874 176.094 -0.008 0.000 1.129 24 V CA -0.705 61.685 62.300 0.151 0.000 0.932 24 V CB 1.860 33.817 31.823 0.223 0.000 1.024 24 V HN 0.940 nan 8.190 nan 0.000 0.426 25 T N -0.925 113.501 114.554 -0.213 0.000 2.864 25 T HA 0.430 4.781 4.350 0.001 0.000 0.289 25 T C 0.676 174.817 174.700 -0.931 0.000 1.082 25 T CA -0.191 61.540 62.100 -0.615 0.000 1.009 25 T CB 1.947 70.610 68.868 -0.342 0.000 1.234 25 T HN 0.739 nan 8.240 nan 0.000 0.526 26 E N 0.328 119.822 120.200 -1.176 0.000 2.510 26 E HA -0.056 4.295 4.350 0.001 0.000 0.202 26 E C 1.535 177.948 176.600 -0.311 0.000 1.072 26 E CA 1.204 57.175 56.400 -0.716 0.000 0.883 26 E CB -0.871 28.577 29.700 -0.420 0.000 0.818 26 E HN 0.720 nan 8.360 nan 0.000 0.548 27 A N 1.570 124.220 122.820 -0.284 0.000 1.903 27 A HA -0.101 4.219 4.320 0.001 0.000 0.213 27 A C 1.606 179.142 177.584 -0.080 0.000 1.185 27 A CA 1.160 53.109 52.037 -0.146 0.000 0.628 27 A CB -0.343 18.583 19.000 -0.123 0.000 0.830 27 A HN 0.217 nan 8.150 nan 0.000 0.446 28 D N 0.341 120.701 120.400 -0.067 0.000 2.265 28 D HA -0.098 4.542 4.640 0.001 0.000 0.208 28 D C 1.496 177.845 176.300 0.081 0.000 0.977 28 D CA 0.749 54.774 54.000 0.042 0.000 0.871 28 D CB -0.167 40.701 40.800 0.112 0.000 0.925 28 D HN 0.427 nan 8.370 nan 0.000 0.485 29 L N -0.236 120.994 121.223 0.012 0.000 2.554 29 L HA 0.096 4.436 4.340 0.001 0.000 0.226 29 L C 0.675 177.563 176.870 0.030 0.000 1.137 29 L CA 0.511 55.389 54.840 0.064 0.000 0.863 29 L CB -0.154 41.949 42.059 0.073 0.000 0.985 29 L HN -0.048 nan 8.230 nan 0.000 0.451 30 K N -0.376 120.018 120.400 -0.012 0.000 2.118 30 K HA 0.499 4.819 4.320 0.001 0.000 0.254 30 K C 0.862 177.436 176.600 -0.043 0.000 0.961 30 K CA 0.224 56.483 56.287 -0.047 0.000 0.876 30 K CB 1.654 34.120 32.500 -0.057 0.000 1.077 30 K HN 0.018 nan 8.250 nan 0.000 0.440 31 G N 0.986 109.739 108.800 -0.078 0.000 2.225 31 G HA2 -0.258 3.703 3.960 0.001 0.000 0.254 31 G HA3 -0.258 3.703 3.960 0.001 0.000 0.254 31 G C -0.095 174.768 174.900 -0.061 0.000 0.988 31 G CA 0.795 45.858 45.100 -0.062 0.000 0.625 31 G HN 0.582 nan 8.290 nan 0.000 0.527 32 K N -0.727 119.630 120.400 -0.071 0.000 2.555 32 K HA 0.403 4.723 4.320 0.001 0.000 0.279 32 K C -1.415 175.144 176.600 -0.067 0.000 0.986 32 K CA -1.288 54.982 56.287 -0.027 0.000 0.880 32 K CB 0.587 33.133 32.500 0.076 0.000 1.474 32 K HN 0.097 nan 8.250 nan 0.000 0.433 33 W N 2.652 123.996 121.300 0.074 0.000 2.546 33 W HA 0.218 4.879 4.660 0.001 0.000 0.323 33 W C 0.194 176.773 176.519 0.099 0.000 1.272 33 W CA 0.129 57.522 57.345 0.080 0.000 1.404 33 W CB 0.796 30.293 29.460 0.062 0.000 1.411 33 W HN 0.491 nan 8.180 nan 0.000 0.480 34 S N 4.233 120.109 115.700 0.294 0.000 2.537 34 S HA 0.734 5.204 4.470 0.001 0.000 0.301 34 S C -0.914 173.846 174.600 0.266 0.000 1.092 34 S CA -0.995 57.380 58.200 0.292 0.000 1.048 34 S CB 2.243 65.665 63.200 0.370 0.000 1.053 34 S HN 0.470 nan 8.310 nan 0.000 0.501 35 I N 2.509 123.195 120.570 0.193 0.000 2.468 35 I HA 0.529 4.699 4.170 0.001 0.000 0.284 35 I C -1.192 174.948 176.117 0.039 0.000 1.038 35 I CA -0.934 60.436 61.300 0.117 0.000 1.083 35 I CB 1.298 39.335 38.000 0.062 0.000 1.223 35 I HN 0.654 nan 8.210 nan 0.000 0.443 36 V N 8.603 128.525 119.914 0.013 0.000 2.427 36 V HA 0.654 4.774 4.120 0.001 0.000 0.286 36 V C -0.897 175.051 176.094 -0.242 0.000 1.034 36 V CA -0.201 62.005 62.300 -0.157 0.000 0.893 36 V CB 1.799 33.404 31.823 -0.365 0.000 0.982 36 V HN 0.536 nan 8.190 nan 0.000 0.452 37 V N 5.982 125.724 119.914 -0.287 0.000 2.448 37 V HA 0.685 4.806 4.120 0.001 0.000 0.295 37 V C -0.936 175.074 176.094 -0.141 0.000 1.025 37 V CA -0.563 61.638 62.300 -0.167 0.000 0.859 37 V CB 1.346 33.104 31.823 -0.109 0.000 0.988 37 V HN 0.698 nan 8.190 nan 0.000 0.431 38 F N 6.112 126.159 119.950 0.162 0.000 2.399 38 F HA 0.870 5.397 4.527 0.001 0.000 0.328 38 F C -0.033 175.949 175.800 0.303 0.000 1.084 38 F CA -0.201 57.911 58.000 0.187 0.000 1.053 38 F CB 1.684 40.747 39.000 0.104 0.000 1.209 38 F HN 0.809 nan 8.300 nan 0.000 0.502 39 Y N 0.106 120.568 120.300 0.269 0.000 2.581 39 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 39 Y C -2.780 173.209 175.900 0.149 0.000 1.108 39 Y CA -3.228 54.982 58.100 0.183 0.000 1.033 39 Y CB 0.287 38.850 38.460 0.173 0.000 1.318 39 Y HN 0.242 nan 8.280 nan 0.000 0.459 40 P HA -0.088 nan 4.420 nan 0.000 0.203 40 P C -0.442 176.790 177.300 -0.115 0.000 1.087 40 P CA 3.274 66.374 63.100 0.001 0.000 0.952 40 P CB 0.010 31.753 31.700 0.072 0.000 0.758 41 A N -2.227 120.558 122.820 -0.058 0.000 2.594 41 A HA 0.465 4.786 4.320 0.001 0.000 0.295 41 A C -1.220 176.252 177.584 -0.185 0.000 1.071 41 A CA -0.575 51.376 52.037 -0.143 0.000 0.685 41 A CB 0.702 19.624 19.000 -0.130 0.000 1.285 41 A HN -0.045 nan 8.150 nan 0.000 0.405 42 D N -0.203 119.976 120.400 -0.368 0.000 2.360 42 D HA 0.470 5.110 4.640 0.001 0.000 0.242 42 D C 0.366 176.142 176.300 -0.874 0.000 1.184 42 D CA 0.407 53.722 54.000 -1.141 0.000 0.930 42 D CB -0.132 40.176 40.800 -0.819 0.000 1.161 42 D HN 0.491 nan 8.370 nan 0.000 0.447 43 F N -1.092 117.971 119.950 -1.478 0.000 3.079 43 F HA -0.294 4.233 4.527 0.001 0.000 0.285 43 F C 1.202 176.861 175.800 -0.236 0.000 0.819 43 F CA 0.666 58.365 58.000 -0.502 0.000 1.067 43 F CB -1.844 36.939 39.000 -0.362 0.000 1.263 43 F HN 0.136 nan 8.300 nan 0.000 0.458 44 S N -0.576 115.079 115.700 -0.075 0.000 2.596 44 S HA 0.242 4.713 4.470 0.001 0.000 0.260 44 S C 1.305 175.986 174.600 0.135 0.000 1.336 44 S CA -0.391 57.795 58.200 -0.024 0.000 0.993 44 S CB 0.495 63.721 63.200 0.043 0.000 0.923 44 S HN 0.114 nan 8.310 nan 0.000 0.567 45 F N 1.487 121.501 119.950 0.107 0.000 2.234 45 F HA 0.088 4.615 4.527 0.001 0.000 0.296 45 F C 1.293 177.162 175.800 0.115 0.000 1.089 45 F CA 0.415 58.479 58.000 0.106 0.000 1.343 45 F CB -1.148 37.897 39.000 0.075 0.000 1.040 45 F HN 0.446 nan 8.300 nan 0.000 0.498 46 V N -0.575 119.522 119.914 0.306 0.000 2.673 46 V HA 0.010 4.131 4.120 0.001 0.000 0.303 46 V C 0.284 176.511 176.094 0.221 0.000 1.046 46 V CA -1.985 60.446 62.300 0.217 0.000 1.126 46 V CB -0.600 31.331 31.823 0.181 0.000 0.934 46 V HN 0.156 nan 8.190 nan 0.000 0.487 47 C N 7.735 127.134 119.300 0.165 0.000 2.648 47 C HA 0.277 4.738 4.460 0.001 0.000 0.419 47 C C -0.245 174.823 174.990 0.130 0.000 1.352 47 C CA -0.438 58.666 59.018 0.143 0.000 1.816 47 C CB -0.124 27.669 27.740 0.087 0.000 2.598 47 C HN 0.890 nan 8.230 nan 0.000 0.598 48 P HA -0.037 nan 4.420 nan 0.000 0.274 48 P C 1.124 178.415 177.300 -0.014 0.000 1.370 48 P CA 0.733 63.865 63.100 0.054 0.000 0.760 48 P CB -0.294 31.345 31.700 -0.102 0.000 1.308 49 T N 0.699 115.263 114.554 0.016 0.000 2.570 49 T HA -0.230 4.121 4.350 0.001 0.000 0.266 49 T C 1.630 176.328 174.700 -0.004 0.000 1.071 49 T CA 1.734 63.836 62.100 0.003 0.000 1.172 49 T CB -0.469 68.411 68.868 0.020 0.000 0.864 49 T HN 0.373 nan 8.240 nan 0.000 0.421 50 E N 0.362 120.568 120.200 0.010 0.000 2.086 50 E HA -0.164 4.186 4.350 0.001 0.000 0.205 50 E C 2.326 178.915 176.600 -0.018 0.000 1.027 50 E CA 1.098 57.500 56.400 0.003 0.000 0.830 50 E CB -0.286 29.428 29.700 0.022 0.000 0.751 50 E HN 0.256 nan 8.360 nan 0.000 0.456 51 L N 0.964 122.158 121.223 -0.049 0.000 2.012 51 L HA -0.237 4.104 4.340 0.001 0.000 0.210 51 L C 2.613 179.495 176.870 0.021 0.000 1.073 51 L CA 2.182 56.994 54.840 -0.048 0.000 0.748 51 L CB -1.175 40.780 42.059 -0.173 0.000 0.891 51 L HN 0.351 nan 8.230 nan 0.000 0.431 52 E N -1.190 118.983 120.200 -0.045 0.000 2.216 52 E HA -0.197 4.154 4.350 0.001 0.000 0.192 52 E C 1.422 178.025 176.600 0.005 0.000 0.988 52 E CA 0.899 57.276 56.400 -0.040 0.000 0.834 52 E CB -0.183 29.466 29.700 -0.085 0.000 0.772 52 E HN 0.316 nan 8.360 nan 0.000 0.479 53 D N 1.136 121.539 120.400 0.005 0.000 2.149 53 D HA -0.123 4.518 4.640 0.001 0.000 0.198 53 D C 2.057 178.377 176.300 0.035 0.000 0.990 53 D CA 0.986 54.993 54.000 0.013 0.000 0.839 53 D CB -0.019 40.784 40.800 0.005 0.000 0.948 53 D HN 0.104 nan 8.370 nan 0.000 0.460 54 V N 0.609 120.550 119.914 0.045 0.000 2.427 54 V HA -0.237 3.883 4.120 0.001 0.000 0.248 54 V C 2.408 178.607 176.094 0.175 0.000 1.051 54 V CA 1.380 63.711 62.300 0.051 0.000 1.048 54 V CB -0.432 31.356 31.823 -0.058 0.000 0.666 54 V HN 0.143 nan 8.190 nan 0.000 0.456 55 Q N 0.971 120.907 119.800 0.227 0.000 2.096 55 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 55 Q C 2.084 178.188 176.000 0.173 0.000 0.982 55 Q CA 1.909 57.826 55.803 0.190 0.000 0.850 55 Q CB -0.346 28.387 28.738 -0.008 0.000 0.901 55 Q HN 0.604 nan 8.270 nan 0.000 0.422 56 K N 0.041 120.499 120.400 0.098 0.000 2.009 56 K HA -0.137 4.183 4.320 0.001 0.000 0.210 56 K C 1.876 178.531 176.600 0.090 0.000 1.049 56 K CA 1.428 57.758 56.287 0.071 0.000 0.929 56 K CB -0.120 32.401 32.500 0.035 0.000 0.714 56 K HN 0.221 nan 8.250 nan 0.000 0.440 57 E N 0.255 120.510 120.200 0.091 0.000 2.409 57 E HA -0.175 4.176 4.350 0.001 0.000 0.198 57 E C 1.637 178.327 176.600 0.150 0.000 1.024 57 E CA 0.616 57.066 56.400 0.083 0.000 0.861 57 E CB -0.236 29.495 29.700 0.052 0.000 0.788 57 E HN 0.343 nan 8.360 nan 0.000 0.521 58 Y N 1.979 122.301 120.300 0.038 0.000 2.128 58 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 58 Y C 2.291 178.203 175.900 0.020 0.000 1.154 58 Y CA 1.029 59.160 58.100 0.051 0.000 1.149 58 Y CB -0.834 37.700 38.460 0.122 0.000 0.976 58 Y HN 0.037 nan 8.280 nan 0.000 0.505 59 A N 0.272 123.086 122.820 -0.010 0.000 1.870 59 A HA -0.327 3.994 4.320 0.001 0.000 0.219 59 A C 2.225 179.739 177.584 -0.116 0.000 1.224 59 A CA 2.465 54.423 52.037 -0.131 0.000 0.650 59 A CB -1.126 17.842 19.000 -0.054 0.000 0.836 59 A HN 0.619 nan 8.150 nan 0.000 0.454 60 E N -0.584 119.590 120.200 -0.044 0.000 2.077 60 E HA -0.151 4.199 4.350 0.001 0.000 0.193 60 E C 2.049 178.630 176.600 -0.032 0.000 0.989 60 E CA 1.122 57.500 56.400 -0.036 0.000 0.800 60 E CB -0.299 29.390 29.700 -0.018 0.000 0.746 60 E HN 0.623 nan 8.360 nan 0.000 0.452 61 L N 0.890 122.116 121.223 0.004 0.000 2.043 61 L HA -0.262 4.079 4.340 0.001 0.000 0.212 61 L C 2.456 179.329 176.870 0.006 0.000 1.075 61 L CA 1.366 56.225 54.840 0.031 0.000 0.752 61 L CB -0.340 41.791 42.059 0.120 0.000 0.891 61 L HN 0.071 nan 8.230 nan 0.000 0.432 62 K N 0.021 120.375 120.400 -0.077 0.000 2.097 62 K HA -0.185 4.135 4.320 0.001 0.000 0.206 62 K C 2.127 178.687 176.600 -0.067 0.000 1.049 62 K CA 1.263 57.479 56.287 -0.118 0.000 0.933 62 K CB -0.006 32.306 32.500 -0.315 0.000 0.717 62 K HN 0.269 nan 8.250 nan 0.000 0.442 63 K N 0.488 120.847 120.400 -0.069 0.000 2.063 63 K HA -0.135 4.185 4.320 0.001 0.000 0.208 63 K C 1.565 178.152 176.600 -0.022 0.000 1.048 63 K CA 1.126 57.386 56.287 -0.045 0.000 0.928 63 K CB -0.091 32.382 32.500 -0.045 0.000 0.713 63 K HN 0.022 nan 8.250 nan 0.000 0.442 64 L N 0.088 121.299 121.223 -0.020 0.000 2.650 64 L HA 0.092 4.433 4.340 0.001 0.000 0.235 64 L C 0.901 177.790 176.870 0.031 0.000 1.149 64 L CA 0.607 55.436 54.840 -0.019 0.000 0.887 64 L CB -0.261 41.761 42.059 -0.061 0.000 1.021 64 L HN 0.368 nan 8.230 nan 0.000 0.441 65 G N -0.436 108.396 108.800 0.053 0.000 2.225 65 G HA2 -0.221 3.740 3.960 0.001 0.000 0.264 65 G HA3 -0.221 3.740 3.960 0.001 0.000 0.264 65 G C -0.014 174.995 174.900 0.181 0.000 1.060 65 G CA 0.154 45.321 45.100 0.111 0.000 0.833 65 G HN 0.131 nan 8.290 nan 0.000 0.498 66 V N -0.262 119.736 119.914 0.140 0.000 2.581 66 V HA 0.748 4.868 4.120 0.001 0.000 0.303 66 V C 0.152 176.335 176.094 0.147 0.000 1.041 66 V CA -0.725 61.685 62.300 0.183 0.000 0.907 66 V CB 1.966 33.873 31.823 0.140 0.000 0.994 66 V HN 0.436 nan 8.190 nan 0.000 0.442 67 E N 2.816 123.092 120.200 0.127 0.000 2.244 67 E HA 0.665 5.016 4.350 0.001 0.000 0.266 67 E C -1.486 175.032 176.600 -0.138 0.000 0.914 67 E CA -0.457 55.953 56.400 0.018 0.000 0.794 67 E CB 2.127 31.795 29.700 -0.053 0.000 1.210 67 E HN 0.330 nan 8.360 nan 0.000 0.414 68 V N 4.272 123.986 119.914 -0.334 0.000 2.495 68 V HA 0.450 4.571 4.120 0.001 0.000 0.298 68 V C -1.209 174.464 176.094 -0.702 0.000 1.031 68 V CA -0.607 61.383 62.300 -0.517 0.000 0.871 68 V CB 1.033 32.400 31.823 -0.761 0.000 0.988 68 V HN 0.598 nan 8.190 nan 0.000 0.432 69 Y N 2.208 122.346 120.300 -0.269 0.000 2.361 69 Y HA 0.558 5.109 4.550 0.001 0.000 0.337 69 Y C 0.444 176.188 175.900 -0.261 0.000 0.965 69 Y CA -0.673 57.317 58.100 -0.184 0.000 1.091 69 Y CB 2.250 40.640 38.460 -0.116 0.000 1.182 69 Y HN 0.641 nan 8.280 nan 0.000 0.450 70 S N 2.030 117.736 115.700 0.009 0.000 2.525 70 S HA 0.911 5.382 4.470 0.001 0.000 0.290 70 S C -1.002 173.673 174.600 0.124 0.000 1.152 70 S CA -0.592 57.640 58.200 0.052 0.000 1.072 70 S CB 1.528 64.816 63.200 0.146 0.000 1.027 70 S HN 0.369 nan 8.310 nan 0.000 0.500 71 V N 2.209 122.215 119.914 0.152 0.000 2.808 71 V HA 0.845 4.965 4.120 0.001 0.000 0.308 71 V C -0.364 175.753 176.094 0.037 0.000 1.099 71 V CA -0.437 61.914 62.300 0.084 0.000 0.920 71 V CB 1.749 33.467 31.823 -0.175 0.000 1.014 71 V HN 1.243 nan 8.190 nan 0.000 0.425 72 S N 0.872 116.558 115.700 -0.024 0.000 2.579 72 S HA 0.417 4.888 4.470 0.001 0.000 0.272 72 S C 0.396 174.960 174.600 -0.060 0.000 1.141 72 S CA 0.097 58.137 58.200 -0.267 0.000 0.843 72 S CB 1.915 64.688 63.200 -0.712 0.000 1.122 72 S HN 1.100 nan 8.310 nan 0.000 0.468 73 T N -1.028 113.466 114.554 -0.101 0.000 3.400 73 T HA 0.149 4.499 4.350 0.001 0.000 0.254 73 T C 0.078 174.710 174.700 -0.112 0.000 1.153 73 T CA 0.110 62.163 62.100 -0.078 0.000 1.012 73 T CB -0.839 67.982 68.868 -0.078 0.000 0.994 73 T HN 0.591 nan 8.240 nan 0.000 0.555 74 D N 2.883 123.184 120.400 -0.164 0.000 2.354 74 D HA 0.210 4.850 4.640 0.001 0.000 0.247 74 D C 0.655 176.767 176.300 -0.312 0.000 1.138 74 D CA 0.095 53.944 54.000 -0.252 0.000 0.958 74 D CB 1.427 42.020 40.800 -0.345 0.000 1.144 74 D HN 0.453 nan 8.370 nan 0.000 0.458 75 T N -1.545 112.833 114.554 -0.293 0.000 2.904 75 T HA 0.035 4.386 4.350 0.001 0.000 0.290 75 T C 1.585 176.024 174.700 -0.435 0.000 1.018 75 T CA -0.556 61.356 62.100 -0.314 0.000 1.075 75 T CB 0.737 69.428 68.868 -0.296 0.000 0.986 75 T HN 0.430 nan 8.240 nan 0.000 0.523 76 H N 0.896 119.697 119.070 -0.448 0.000 2.489 76 H HA -0.084 4.472 4.556 0.001 0.000 0.293 76 H C 1.227 176.486 175.328 -0.116 0.000 1.066 76 H CA 1.002 56.920 56.048 -0.216 0.000 1.305 76 H CB -0.675 28.910 29.762 -0.295 0.000 1.386 76 H HN 0.572 nan 8.280 nan 0.000 0.551 77 F N 1.686 121.229 119.950 -0.679 0.000 2.075 77 F HA -0.143 4.384 4.527 0.001 0.000 0.297 77 F C 2.955 178.721 175.800 -0.056 0.000 1.113 77 F CA 1.270 59.059 58.000 -0.352 0.000 1.218 77 F CB -1.172 37.586 39.000 -0.404 0.000 0.984 77 F HN 0.207 nan 8.300 nan 0.000 0.472 78 V N -0.443 119.525 119.914 0.090 0.000 2.626 78 V HA -0.244 3.877 4.120 0.001 0.000 0.252 78 V C 2.474 178.716 176.094 0.247 0.000 1.067 78 V CA 1.975 64.378 62.300 0.171 0.000 1.081 78 V CB -0.599 31.273 31.823 0.082 0.000 0.686 78 V HN 0.316 nan 8.190 nan 0.000 0.468 79 H N 0.875 120.060 119.070 0.192 0.000 2.353 79 H HA -0.101 4.456 4.556 0.001 0.000 0.300 79 H C 2.275 177.629 175.328 0.043 0.000 1.090 79 H CA 2.243 58.434 56.048 0.238 0.000 1.327 79 H CB -0.241 29.698 29.762 0.294 0.000 1.383 79 H HN 0.530 nan 8.280 nan 0.000 0.508 80 K N 0.511 120.868 120.400 -0.071 0.000 2.025 80 K HA -0.090 4.231 4.320 0.001 0.000 0.207 80 K C 2.356 178.912 176.600 -0.073 0.000 1.049 80 K CA 1.088 57.016 56.287 -0.598 0.000 0.933 80 K CB -0.035 32.183 32.500 -0.470 0.000 0.714 80 K HN 0.165 nan 8.250 nan 0.000 0.438 81 A N 1.001 123.910 122.820 0.148 0.000 1.873 81 A HA -0.234 4.087 4.320 0.001 0.000 0.218 81 A C 1.950 179.742 177.584 0.347 0.000 1.193 81 A CA 1.765 53.967 52.037 0.275 0.000 0.629 81 A CB -1.322 17.907 19.000 0.380 0.000 0.826 81 A HN 0.717 nan 8.150 nan 0.000 0.447 82 W N 0.182 121.489 121.300 0.012 0.000 2.335 82 W HA -0.229 4.432 4.660 0.001 0.000 0.311 82 W C 2.220 178.647 176.519 -0.153 0.000 1.213 82 W CA 1.919 59.001 57.345 -0.439 0.000 1.274 82 W CB -1.067 28.040 29.460 -0.588 0.000 1.148 82 W HN 0.662 nan 8.180 nan 0.000 0.498 83 H N -0.085 118.975 119.070 -0.018 0.000 2.387 83 H HA -0.150 4.407 4.556 0.001 0.000 0.299 83 H C 1.965 177.249 175.328 -0.075 0.000 1.099 83 H CA 2.697 58.681 56.048 -0.107 0.000 1.315 83 H CB -0.108 29.658 29.762 0.008 0.000 1.380 83 H HN 0.334 nan 8.280 nan 0.000 0.513 84 E N -0.431 119.746 120.200 -0.039 0.000 2.042 84 E HA -0.050 4.301 4.350 0.001 0.000 0.189 84 E C 0.841 177.420 176.600 -0.035 0.000 0.974 84 E CA 0.852 57.213 56.400 -0.065 0.000 0.806 84 E CB 0.049 29.764 29.700 0.025 0.000 0.769 84 E HN 0.518 nan 8.360 nan 0.000 0.451 85 N N 0.870 119.609 118.700 0.066 0.000 2.482 85 N HA 0.037 4.778 4.740 0.001 0.000 0.220 85 N C -0.978 174.580 175.510 0.079 0.000 1.255 85 N CA 0.102 53.223 53.050 0.118 0.000 0.850 85 N CB 0.679 39.326 38.487 0.267 0.000 1.127 85 N HN -0.111 nan 8.380 nan 0.000 0.475 86 S N -0.465 115.197 115.700 -0.063 0.000 2.590 86 S HA 0.230 4.700 4.470 0.001 0.000 0.286 86 S C -2.185 172.294 174.600 -0.202 0.000 1.147 86 S CA -1.114 57.009 58.200 -0.129 0.000 0.963 86 S CB 1.236 64.281 63.200 -0.259 0.000 1.124 86 S HN -0.087 nan 8.310 nan 0.000 0.458 87 P HA -0.047 nan 4.420 nan 0.000 0.215 87 P C 1.486 178.675 177.300 -0.184 0.000 1.157 87 P CA 1.792 64.805 63.100 -0.145 0.000 0.863 87 P CB -0.127 31.520 31.700 -0.088 0.000 0.787 88 A N 0.527 123.235 122.820 -0.186 0.000 1.842 88 A HA -0.180 4.140 4.320 0.001 0.000 0.217 88 A C 2.543 179.950 177.584 -0.295 0.000 1.206 88 A CA 2.562 54.476 52.037 -0.205 0.000 0.630 88 A CB -1.798 17.092 19.000 -0.183 0.000 0.839 88 A HN 0.146 nan 8.150 nan 0.000 0.447 89 V N 0.369 120.001 119.914 -0.471 0.000 2.867 89 V HA -0.047 4.073 4.120 0.001 0.000 0.260 89 V C 2.167 178.069 176.094 -0.320 0.000 1.099 89 V CA 2.146 64.103 62.300 -0.573 0.000 1.122 89 V CB -0.816 30.273 31.823 -1.223 0.000 0.708 89 V HN 0.606 nan 8.190 nan 0.000 0.490 90 G N -0.274 108.300 108.800 -0.376 0.000 2.509 90 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 90 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 90 G C 1.643 176.374 174.900 -0.283 0.000 1.124 90 G CA 0.999 45.772 45.100 -0.544 0.000 0.776 90 G HN 0.761 nan 8.290 nan 0.000 0.547 91 S N -0.206 115.394 115.700 -0.167 0.000 2.527 91 S HA 0.233 4.703 4.470 0.001 0.000 0.222 91 S C 0.984 175.530 174.600 -0.091 0.000 0.985 91 S CA -0.465 57.675 58.200 -0.099 0.000 0.921 91 S CB -0.129 63.009 63.200 -0.103 0.000 0.772 91 S HN 0.229 nan 8.310 nan 0.000 0.529 92 I N 2.602 123.094 120.570 -0.131 0.000 2.598 92 I HA 0.082 4.252 4.170 0.001 0.000 0.284 92 I C 1.069 176.971 176.117 -0.359 0.000 1.140 92 I CA 0.245 61.287 61.300 -0.429 0.000 1.420 92 I CB 0.651 38.271 38.000 -0.634 0.000 1.387 92 I HN 0.377 nan 8.210 nan 0.000 0.553 93 E N 4.952 124.891 120.200 -0.434 0.000 2.447 93 E HA 0.005 4.355 4.350 0.001 0.000 0.204 93 E C -0.244 176.221 176.600 -0.225 0.000 0.977 93 E CA -0.022 56.273 56.400 -0.175 0.000 0.950 93 E CB 0.296 30.079 29.700 0.138 0.000 0.975 93 E HN 0.627 nan 8.360 nan 0.000 0.496 94 Y N 0.718 120.763 120.300 -0.425 0.000 2.220 94 Y HA 0.229 4.780 4.550 0.001 0.000 0.347 94 Y C 0.749 176.471 175.900 -0.297 0.000 1.311 94 Y CA -1.416 56.362 58.100 -0.536 0.000 1.593 94 Y CB 0.032 37.928 38.460 -0.940 0.000 1.419 94 Y HN -0.281 nan 8.280 nan 0.000 0.614 95 I N 2.092 122.688 120.570 0.044 0.000 2.588 95 I HA 0.080 4.251 4.170 0.001 0.000 0.283 95 I C -0.146 176.066 176.117 0.158 0.000 1.119 95 I CA -0.173 61.188 61.300 0.103 0.000 1.419 95 I CB -0.063 38.069 38.000 0.220 0.000 1.394 95 I HN 0.666 nan 8.210 nan 0.000 0.562 96 M N 7.181 126.842 119.600 0.103 0.000 2.018 96 M HA 0.464 4.945 4.480 0.001 0.000 0.311 96 M C -0.392 175.979 176.300 0.119 0.000 0.928 96 M CA -0.321 55.016 55.300 0.061 0.000 0.911 96 M CB 1.365 33.979 32.600 0.024 0.000 1.447 96 M HN 0.344 nan 8.290 nan 0.000 0.407 97 I N 1.581 122.232 120.570 0.134 0.000 2.581 97 I HA 0.455 4.626 4.170 0.001 0.000 0.288 97 I C 0.906 177.213 176.117 0.316 0.000 1.047 97 I CA -0.347 61.053 61.300 0.166 0.000 1.374 97 I CB 1.303 39.349 38.000 0.076 0.000 1.423 97 I HN 0.670 nan 8.210 nan 0.000 0.549 98 G N 2.414 111.364 108.800 0.251 0.000 2.417 98 G HA2 0.368 4.328 3.960 0.001 0.000 0.320 98 G HA3 0.368 4.328 3.960 0.001 0.000 0.320 98 G C -0.943 173.991 174.900 0.058 0.000 1.204 98 G CA -0.142 45.066 45.100 0.179 0.000 0.923 98 G HN 0.643 nan 8.290 nan 0.000 0.466 99 D N 2.522 122.941 120.400 0.031 0.000 2.943 99 D HA 0.276 4.916 4.640 0.001 0.000 0.347 99 D C -1.038 175.244 176.300 -0.030 0.000 1.305 99 D CA -1.793 52.206 54.000 -0.001 0.000 0.870 99 D CB 1.246 42.059 40.800 0.021 0.000 1.081 99 D HN 0.186 nan 8.370 nan 0.000 0.492 100 P HA -0.125 nan 4.420 nan 0.000 0.223 100 P C 1.202 178.478 177.300 -0.040 0.000 1.151 100 P CA 0.701 63.769 63.100 -0.053 0.000 0.787 100 P CB 0.187 31.849 31.700 -0.062 0.000 0.788 101 S N -1.170 114.513 115.700 -0.029 0.000 2.527 101 S HA -0.057 4.414 4.470 0.001 0.000 0.222 101 S C 1.385 175.968 174.600 -0.028 0.000 0.985 101 S CA 0.319 58.505 58.200 -0.023 0.000 0.921 101 S CB -0.850 62.343 63.200 -0.012 0.000 0.772 101 S HN 0.127 nan 8.310 nan 0.000 0.529 102 Q N -0.496 119.284 119.800 -0.034 0.000 2.324 102 Q HA -0.226 4.115 4.340 0.001 0.000 0.200 102 Q C 1.372 177.345 176.000 -0.045 0.000 0.645 102 Q CA 1.441 57.218 55.803 -0.044 0.000 1.377 102 Q CB -2.776 25.933 28.738 -0.047 0.000 1.486 102 Q HN 0.930 nan 8.270 nan 0.000 0.796 103 T N -0.917 113.619 114.554 -0.031 0.000 2.746 103 T HA -0.132 4.218 4.350 0.001 0.000 0.267 103 T C 1.494 176.168 174.700 -0.043 0.000 1.039 103 T CA 1.332 63.416 62.100 -0.027 0.000 1.142 103 T CB -0.376 68.494 68.868 0.002 0.000 0.866 103 T HN 0.582 nan 8.240 nan 0.000 0.444 104 I N 0.392 120.924 120.570 -0.064 0.000 2.500 104 I HA -0.055 4.115 4.170 0.001 0.000 0.252 104 I C 2.104 178.231 176.117 0.017 0.000 1.142 104 I CA 0.987 62.230 61.300 -0.095 0.000 1.451 104 I CB -0.200 37.591 38.000 -0.349 0.000 1.093 104 I HN 0.167 nan 8.210 nan 0.000 0.430 105 S N 1.155 116.823 115.700 -0.053 0.000 2.383 105 S HA -0.143 4.327 4.470 0.001 0.000 0.227 105 S C 2.026 176.504 174.600 -0.205 0.000 1.026 105 S CA 1.353 59.401 58.200 -0.253 0.000 0.981 105 S CB -0.373 62.698 63.200 -0.215 0.000 0.818 105 S HN 0.504 nan 8.310 nan 0.000 0.472 106 R N 1.224 121.654 120.500 -0.117 0.000 2.092 106 R HA -0.030 4.310 4.340 0.001 0.000 0.231 106 R C 2.268 178.511 176.300 -0.096 0.000 1.119 106 R CA 1.191 57.235 56.100 -0.093 0.000 0.970 106 R CB -0.144 30.115 30.300 -0.069 0.000 0.864 106 R HN 0.451 nan 8.270 nan 0.000 0.440 107 Q N -0.905 118.827 119.800 -0.114 0.000 2.167 107 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 107 Q C 1.119 176.937 176.000 -0.304 0.000 0.970 107 Q CA 1.091 56.778 55.803 -0.195 0.000 0.855 107 Q CB 0.098 28.697 28.738 -0.231 0.000 0.911 107 Q HN 0.329 nan 8.270 nan 0.000 0.438 108 F N 0.884 120.701 119.950 -0.221 0.000 2.773 108 F HA 0.038 4.566 4.527 0.001 0.000 0.304 108 F C 0.084 175.801 175.800 -0.139 0.000 1.129 108 F CA 0.097 57.919 58.000 -0.296 0.000 1.378 108 F CB 0.119 38.798 39.000 -0.536 0.000 1.095 108 F HN 0.010 nan 8.300 nan 0.000 0.565 109 D N 0.215 120.613 120.400 -0.003 0.000 2.737 109 D HA -0.203 4.438 4.640 0.001 0.000 0.238 109 D C 0.338 176.656 176.300 0.031 0.000 1.157 109 D CA 0.589 54.597 54.000 0.013 0.000 0.694 109 D CB -0.938 39.892 40.800 0.051 0.000 1.021 109 D HN 0.175 nan 8.370 nan 0.000 0.420 110 V N 1.055 120.925 119.914 -0.074 0.000 3.415 110 V HA 0.305 4.426 4.120 0.001 0.000 0.315 110 V C -0.059 175.933 176.094 -0.170 0.000 1.516 110 V CA -0.319 61.914 62.300 -0.113 0.000 1.122 110 V CB 0.371 32.074 31.823 -0.200 0.000 0.988 110 V HN 0.359 nan 8.190 nan 0.000 0.474 111 L N 1.957 123.095 121.223 -0.142 0.000 2.276 111 L HA 0.460 4.800 4.340 0.001 0.000 0.286 111 L C 0.322 177.150 176.870 -0.070 0.000 1.061 111 L CA 0.486 55.255 54.840 -0.118 0.000 0.807 111 L CB 1.127 43.123 42.059 -0.106 0.000 1.177 111 L HN 0.331 nan 8.230 nan 0.000 0.429 112 N N 3.655 122.320 118.700 -0.059 0.000 2.439 112 N HA 0.009 4.749 4.740 0.001 0.000 0.243 112 N C 0.432 175.919 175.510 -0.037 0.000 1.088 112 N CA -0.515 52.512 53.050 -0.038 0.000 0.940 112 N CB 0.620 39.090 38.487 -0.029 0.000 1.180 112 N HN 0.717 nan 8.380 nan 0.000 0.505 113 E N 2.778 122.958 120.200 -0.033 0.000 2.113 113 E HA -0.317 4.033 4.350 0.001 0.000 0.210 113 E C 1.425 178.008 176.600 -0.027 0.000 1.040 113 E CA 1.967 58.348 56.400 -0.030 0.000 0.847 113 E CB -0.016 29.670 29.700 -0.025 0.000 0.755 113 E HN 0.894 nan 8.360 nan 0.000 0.459 114 E N -0.097 120.090 120.200 -0.023 0.000 2.152 114 E HA -0.098 4.253 4.350 0.001 0.000 0.192 114 E C 1.852 178.438 176.600 -0.023 0.000 0.983 114 E CA 1.664 58.052 56.400 -0.020 0.000 0.818 114 E CB -0.314 29.377 29.700 -0.015 0.000 0.758 114 E HN 0.257 nan 8.360 nan 0.000 0.467 115 T N -3.460 111.079 114.554 -0.025 0.000 3.057 115 T HA 0.300 4.650 4.350 0.001 0.000 0.254 115 T C 1.629 176.306 174.700 -0.038 0.000 1.094 115 T CA 0.341 62.424 62.100 -0.028 0.000 1.088 115 T CB 0.296 69.150 68.868 -0.024 0.000 0.934 115 T HN 0.463 nan 8.240 nan 0.000 0.497 116 G N 1.267 110.042 108.800 -0.041 0.000 2.143 116 G HA2 -0.182 3.779 3.960 0.001 0.000 0.248 116 G HA3 -0.182 3.779 3.960 0.001 0.000 0.248 116 G C -0.157 174.708 174.900 -0.060 0.000 0.991 116 G CA 0.429 45.499 45.100 -0.049 0.000 0.689 116 G HN 0.654 nan 8.290 nan 0.000 0.522 117 L N -0.750 120.438 121.223 -0.058 0.000 2.301 117 L HA 0.889 5.230 4.340 0.001 0.000 0.264 117 L C 0.730 177.558 176.870 -0.070 0.000 1.016 117 L CA -0.870 53.929 54.840 -0.068 0.000 0.821 117 L CB 1.871 43.896 42.059 -0.057 0.000 1.346 117 L HN 0.242 nan 8.230 nan 0.000 0.429 118 A N -0.021 122.753 122.820 -0.077 0.000 2.264 118 A HA 0.504 4.824 4.320 0.001 0.000 0.304 118 A C -0.815 176.754 177.584 -0.025 0.000 1.100 118 A CA -0.562 51.423 52.037 -0.088 0.000 0.839 118 A CB 0.410 19.354 19.000 -0.093 0.000 1.121 118 A HN 0.693 nan 8.150 nan 0.000 0.496 119 D N 0.017 120.403 120.400 -0.024 0.000 2.340 119 D HA 0.270 4.910 4.640 0.001 0.000 0.251 119 D C -0.199 176.164 176.300 0.104 0.000 1.080 119 D CA -0.152 53.866 54.000 0.030 0.000 0.971 119 D CB 0.618 41.426 40.800 0.013 0.000 1.137 119 D HN 0.410 nan 8.370 nan 0.000 0.475 120 R N 0.480 121.044 120.500 0.106 0.000 2.609 120 R HA 0.405 4.745 4.340 0.001 0.000 0.271 120 R C 0.322 176.683 176.300 0.101 0.000 1.403 120 R CA -0.208 55.974 56.100 0.138 0.000 1.138 120 R CB 0.014 30.377 30.300 0.106 0.000 1.142 120 R HN 0.273 nan 8.270 nan 0.000 0.559 121 G N 0.684 109.586 108.800 0.170 0.000 2.495 121 G HA2 0.421 4.381 3.960 0.001 0.000 0.318 121 G HA3 0.421 4.381 3.960 0.001 0.000 0.318 121 G C -0.780 174.157 174.900 0.062 0.000 1.257 121 G CA -0.291 44.840 45.100 0.050 0.000 0.962 121 G HN 0.194 nan 8.290 nan 0.000 0.483 122 T N 1.303 115.732 114.554 -0.207 0.000 2.848 122 T HA 0.600 4.951 4.350 0.001 0.000 0.285 122 T C -1.188 173.319 174.700 -0.323 0.000 0.995 122 T CA -0.098 61.922 62.100 -0.133 0.000 0.970 122 T CB 0.880 69.700 68.868 -0.080 0.000 0.976 122 T HN 0.286 nan 8.240 nan 0.000 0.441 123 F N 1.941 121.872 119.950 -0.031 0.000 2.546 123 F HA 0.678 5.205 4.527 0.001 0.000 0.320 123 F C 0.031 175.855 175.800 0.041 0.000 1.076 123 F CA -1.326 56.686 58.000 0.020 0.000 0.928 123 F CB 1.314 40.309 39.000 -0.008 0.000 1.189 123 F HN 0.319 nan 8.300 nan 0.000 0.465 124 I N 3.889 124.631 120.570 0.287 0.000 2.406 124 I HA 0.443 4.614 4.170 0.001 0.000 0.290 124 I C -1.089 175.225 176.117 0.327 0.000 0.999 124 I CA -0.577 60.886 61.300 0.271 0.000 1.124 124 I CB 1.618 39.755 38.000 0.228 0.000 1.289 124 I HN 0.351 nan 8.210 nan 0.000 0.441 125 I N 5.295 126.053 120.570 0.312 0.000 2.406 125 I HA 0.251 4.422 4.170 0.001 0.000 0.290 125 I C -0.204 175.942 176.117 0.049 0.000 0.999 125 I CA -0.603 60.826 61.300 0.214 0.000 1.124 125 I CB 1.371 39.479 38.000 0.181 0.000 1.289 125 I HN 0.517 nan 8.210 nan 0.000 0.441 126 D N 6.362 126.644 120.400 -0.196 0.000 2.360 126 D HA 0.162 4.803 4.640 0.001 0.000 0.242 126 D C -2.127 173.739 176.300 -0.724 0.000 1.184 126 D CA -2.109 51.292 54.000 -0.998 0.000 0.930 126 D CB 0.281 40.651 40.800 -0.717 0.000 1.161 126 D HN 0.206 nan 8.370 nan 0.000 0.447 127 P HA -0.085 nan 4.420 nan 0.000 0.227 127 P C 0.127 177.266 177.300 -0.268 0.000 1.145 127 P CA 0.936 63.743 63.100 -0.488 0.000 0.769 127 P CB 0.142 31.562 31.700 -0.467 0.000 0.769 128 D N -2.097 118.153 120.400 -0.250 0.000 2.349 128 D HA 0.124 4.765 4.640 0.001 0.000 0.214 128 D C 1.418 177.660 176.300 -0.096 0.000 1.063 128 D CA 0.591 54.508 54.000 -0.139 0.000 0.847 128 D CB 0.084 40.818 40.800 -0.110 0.000 0.933 128 D HN 0.092 nan 8.370 nan 0.000 0.513 129 G N 0.969 109.710 108.800 -0.097 0.000 2.137 129 G HA2 -0.247 3.713 3.960 0.001 0.000 0.237 129 G HA3 -0.247 3.713 3.960 0.001 0.000 0.237 129 G C 0.188 175.086 174.900 -0.004 0.000 1.002 129 G CA 0.063 45.142 45.100 -0.034 0.000 0.702 129 G HN 0.236 nan 8.290 nan 0.000 0.515 130 V N 1.544 121.452 119.914 -0.011 0.000 2.483 130 V HA 0.529 4.650 4.120 0.001 0.000 0.295 130 V C 1.002 177.157 176.094 0.100 0.000 1.035 130 V CA -0.923 61.397 62.300 0.033 0.000 0.896 130 V CB 1.753 33.586 31.823 0.017 0.000 0.986 130 V HN 0.319 nan 8.190 nan 0.000 0.447 131 I N 4.437 125.098 120.570 0.151 0.000 2.452 131 I HA 0.152 4.322 4.170 0.001 0.000 0.287 131 I C 0.929 177.176 176.117 0.217 0.000 1.079 131 I CA 0.018 61.465 61.300 0.245 0.000 1.387 131 I CB 0.741 38.936 38.000 0.325 0.000 1.404 131 I HN 0.643 nan 8.210 nan 0.000 0.522 132 Q N 4.959 124.903 119.800 0.240 0.000 2.350 132 Q HA 0.379 4.720 4.340 0.001 0.000 0.225 132 Q C 0.132 176.242 176.000 0.184 0.000 0.878 132 Q CA 0.185 56.117 55.803 0.216 0.000 0.935 132 Q CB 1.315 30.223 28.738 0.283 0.000 1.099 132 Q HN 0.797 nan 8.270 nan 0.000 0.527 133 A N 0.584 123.520 122.820 0.194 0.000 2.517 133 A HA 0.736 5.056 4.320 0.001 0.000 0.297 133 A C -1.259 176.376 177.584 0.085 0.000 1.050 133 A CA -0.523 51.587 52.037 0.122 0.000 0.694 133 A CB 1.242 20.298 19.000 0.093 0.000 1.277 133 A HN 0.117 nan 8.150 nan 0.000 0.400 134 I N 1.086 121.653 120.570 -0.005 0.000 2.533 134 I HA 0.502 4.673 4.170 0.001 0.000 0.290 134 I C -0.522 175.484 176.117 -0.186 0.000 1.056 134 I CA -0.185 61.005 61.300 -0.183 0.000 1.057 134 I CB 2.351 40.302 38.000 -0.082 0.000 1.240 134 I HN 0.831 nan 8.210 nan 0.000 0.423 135 E N 7.957 127.984 120.200 -0.289 0.000 2.281 135 E HA 0.582 4.933 4.350 0.001 0.000 0.266 135 E C -1.752 174.740 176.600 -0.180 0.000 0.893 135 E CA -0.493 55.806 56.400 -0.169 0.000 0.798 135 E CB 1.500 31.134 29.700 -0.110 0.000 1.245 135 E HN 0.552 nan 8.360 nan 0.000 0.410 136 I N 3.104 123.608 120.570 -0.111 0.000 2.439 136 I HA 0.471 4.641 4.170 0.001 0.000 0.285 136 I C -0.688 175.415 176.117 -0.023 0.000 1.021 136 I CA -1.136 60.125 61.300 -0.065 0.000 1.091 136 I CB 1.528 39.498 38.000 -0.050 0.000 1.242 136 I HN 0.313 nan 8.210 nan 0.000 0.439 137 N N 3.428 122.126 118.700 -0.003 0.000 2.404 137 N HA 0.732 5.473 4.740 0.001 0.000 0.297 137 N C -0.312 175.212 175.510 0.023 0.000 1.163 137 N CA -0.541 52.515 53.050 0.010 0.000 0.864 137 N CB 2.016 40.511 38.487 0.014 0.000 1.247 137 N HN 0.750 nan 8.380 nan 0.000 0.510 138 A N -0.123 122.711 122.820 0.023 0.000 2.287 138 A HA 0.224 4.545 4.320 0.001 0.000 0.273 138 A C -0.251 177.356 177.584 0.039 0.000 1.091 138 A CA -0.421 51.633 52.037 0.029 0.000 0.817 138 A CB 0.064 19.078 19.000 0.023 0.000 1.069 138 A HN 0.595 nan 8.150 nan 0.000 0.492 139 D N 0.118 120.545 120.400 0.045 0.000 2.472 139 D HA 0.357 4.997 4.640 0.001 0.000 0.248 139 D C 1.170 177.499 176.300 0.049 0.000 1.174 139 D CA 2.161 56.194 54.000 0.056 0.000 0.883 139 D CB 0.868 41.704 40.800 0.060 0.000 1.149 139 D HN 0.917 nan 8.370 nan 0.000 0.488 140 G N 3.061 111.893 108.800 0.053 0.000 2.905 140 G HA2 -0.228 3.733 3.960 0.001 0.000 0.199 140 G HA3 -0.228 3.733 3.960 0.001 0.000 0.199 140 G C 0.445 175.367 174.900 0.037 0.000 1.370 140 G CA -0.544 44.582 45.100 0.044 0.000 0.966 140 G HN 0.528 nan 8.290 nan 0.000 0.522 141 I N 3.432 124.021 120.570 0.032 0.000 2.517 141 I HA 0.453 4.624 4.170 0.001 0.000 0.285 141 I C 1.379 177.513 176.117 0.028 0.000 1.106 141 I CA 0.359 61.674 61.300 0.025 0.000 1.402 141 I CB 0.891 38.903 38.000 0.019 0.000 1.399 141 I HN 0.340 nan 8.210 nan 0.000 0.535 142 G N 6.080 114.894 108.800 0.024 0.000 2.476 142 G HA2 0.451 4.412 3.960 0.001 0.000 0.286 142 G HA3 0.451 4.412 3.960 0.001 0.000 0.286 142 G C -0.276 174.633 174.900 0.015 0.000 1.177 142 G CA -0.729 44.386 45.100 0.025 0.000 0.870 142 G HN 0.584 nan 8.290 nan 0.000 0.528 143 R N 0.842 121.351 120.500 0.015 0.000 2.229 143 R HA 0.161 4.502 4.340 0.001 0.000 0.328 143 R C -0.847 175.452 176.300 -0.001 0.000 1.009 143 R CA -0.644 55.458 56.100 0.003 0.000 0.864 143 R CB 1.356 31.657 30.300 0.001 0.000 1.085 143 R HN 0.450 nan 8.270 nan 0.000 0.453 144 D N 2.700 123.097 120.400 -0.005 0.000 2.352 144 D HA 0.081 4.721 4.640 0.001 0.000 0.245 144 D C 0.859 177.153 176.300 -0.011 0.000 1.224 144 D CA -0.007 53.989 54.000 -0.006 0.000 0.879 144 D CB 1.371 42.167 40.800 -0.007 0.000 1.057 144 D HN 0.639 nan 8.370 nan 0.000 0.491 145 A N 3.223 126.037 122.820 -0.009 0.000 2.024 145 A HA -0.202 4.119 4.320 0.001 0.000 0.220 145 A C 2.190 179.768 177.584 -0.010 0.000 1.164 145 A CA 1.948 53.978 52.037 -0.012 0.000 0.643 145 A CB -0.383 18.614 19.000 -0.005 0.000 0.806 145 A HN 0.629 nan 8.150 nan 0.000 0.451 146 S N 0.139 115.834 115.700 -0.008 0.000 2.368 146 S HA -0.188 4.283 4.470 0.001 0.000 0.224 146 S C 1.924 176.514 174.600 -0.016 0.000 1.029 146 S CA 1.917 60.111 58.200 -0.010 0.000 0.988 146 S CB -1.678 61.516 63.200 -0.009 0.000 0.838 146 S HN 0.868 nan 8.310 nan 0.000 0.462 147 T N -0.140 114.404 114.554 -0.017 0.000 3.139 147 T HA 0.084 4.435 4.350 0.001 0.000 0.267 147 T C 1.443 176.129 174.700 -0.024 0.000 1.164 147 T CA 0.566 62.654 62.100 -0.020 0.000 1.075 147 T CB -0.579 68.278 68.868 -0.018 0.000 0.904 147 T HN 0.171 nan 8.240 nan 0.000 0.540 148 L N 1.871 123.080 121.223 -0.023 0.000 2.023 148 L HA 0.204 4.544 4.340 0.001 0.000 0.205 148 L C 2.597 179.447 176.870 -0.035 0.000 1.073 148 L CA 1.228 56.053 54.840 -0.024 0.000 0.745 148 L CB -0.948 41.098 42.059 -0.022 0.000 0.900 148 L HN 0.517 nan 8.230 nan 0.000 0.435 149 I N -2.524 118.026 120.570 -0.033 0.000 2.248 149 I HA -0.290 3.880 4.170 0.001 0.000 0.248 149 I C 2.063 178.142 176.117 -0.064 0.000 1.107 149 I CA 1.683 62.955 61.300 -0.047 0.000 1.373 149 I CB -0.660 37.319 38.000 -0.036 0.000 1.055 149 I HN 0.283 nan 8.210 nan 0.000 0.418 150 N N 2.138 120.806 118.700 -0.054 0.000 2.080 150 N HA -0.128 4.613 4.740 0.001 0.000 0.189 150 N C 1.811 177.281 175.510 -0.066 0.000 1.036 150 N CA 1.534 54.549 53.050 -0.059 0.000 0.846 150 N CB -0.342 38.118 38.487 -0.046 0.000 1.015 150 N HN 0.533 nan 8.380 nan 0.000 0.423 151 K N 0.931 121.299 120.400 -0.053 0.000 2.032 151 K HA -0.099 4.222 4.320 0.001 0.000 0.209 151 K C 2.155 178.699 176.600 -0.092 0.000 1.048 151 K CA 1.472 57.731 56.287 -0.047 0.000 0.927 151 K CB -0.399 32.089 32.500 -0.020 0.000 0.712 151 K HN 0.169 nan 8.250 nan 0.000 0.441 152 V N -0.221 119.616 119.914 -0.129 0.000 2.407 152 V HA -0.230 3.891 4.120 0.001 0.000 0.248 152 V C 1.928 177.801 176.094 -0.369 0.000 1.055 152 V CA 1.520 63.655 62.300 -0.275 0.000 1.049 152 V CB -0.455 31.228 31.823 -0.233 0.000 0.662 152 V HN 0.191 nan 8.190 nan 0.000 0.455 153 K N 0.959 121.228 120.400 -0.219 0.000 1.985 153 K HA -0.017 4.303 4.320 0.001 0.000 0.210 153 K C 2.550 179.077 176.600 -0.122 0.000 1.047 153 K CA 1.654 57.836 56.287 -0.176 0.000 0.932 153 K CB -0.699 31.732 32.500 -0.116 0.000 0.716 153 K HN 0.578 nan 8.250 nan 0.000 0.439 154 A N 1.602 124.371 122.820 -0.085 0.000 1.892 154 A HA -0.231 4.089 4.320 0.001 0.000 0.218 154 A C 2.377 179.970 177.584 0.015 0.000 1.188 154 A CA 2.242 54.272 52.037 -0.011 0.000 0.631 154 A CB -0.880 18.110 19.000 -0.016 0.000 0.822 154 A HN 0.402 nan 8.150 nan 0.000 0.447 155 A N -0.857 121.913 122.820 -0.084 0.000 1.883 155 A HA -0.249 4.072 4.320 0.001 0.000 0.217 155 A C 2.133 179.649 177.584 -0.113 0.000 1.186 155 A CA 1.815 53.806 52.037 -0.075 0.000 0.624 155 A CB -0.647 18.247 19.000 -0.176 0.000 0.822 155 A HN 0.676 nan 8.150 nan 0.000 0.444 156 Q N -2.247 117.321 119.800 -0.387 0.000 2.119 156 Q HA -0.172 4.169 4.340 0.001 0.000 0.201 156 Q C 1.999 178.015 176.000 0.027 0.000 0.972 156 Q CA 1.630 57.287 55.803 -0.243 0.000 0.847 156 Q CB -0.340 28.142 28.738 -0.426 0.000 0.903 156 Q HN 0.821 nan 8.270 nan 0.000 0.433 157 Y N 1.091 121.346 120.300 -0.075 0.000 2.070 157 Y HA -0.255 4.295 4.550 0.001 0.000 0.279 157 Y C 2.098 178.010 175.900 0.019 0.000 1.134 157 Y CA 1.466 59.552 58.100 -0.023 0.000 1.113 157 Y CB -0.437 38.002 38.460 -0.034 0.000 0.981 157 Y HN -0.163 nan 8.280 nan 0.000 0.487 158 V N 1.232 121.174 119.914 0.047 0.000 2.546 158 V HA -0.323 3.798 4.120 0.001 0.000 0.254 158 V C 2.368 178.460 176.094 -0.003 0.000 1.076 158 V CA 2.044 64.339 62.300 -0.009 0.000 1.087 158 V CB -1.034 30.846 31.823 0.094 0.000 0.674 158 V HN 0.323 nan 8.190 nan 0.000 0.470 159 R N 2.106 122.650 120.500 0.074 0.000 2.096 159 R HA -0.196 4.144 4.340 0.001 0.000 0.240 159 R C 1.900 178.229 176.300 0.047 0.000 1.139 159 R CA 2.200 58.385 56.100 0.140 0.000 0.952 159 R CB -0.298 30.189 30.300 0.312 0.000 0.854 159 R HN 0.743 nan 8.270 nan 0.000 0.436 160 E N -1.149 119.037 120.200 -0.023 0.000 2.569 160 E HA 0.111 4.461 4.350 0.001 0.000 0.205 160 E C -0.659 175.853 176.600 -0.147 0.000 1.006 160 E CA -0.218 56.148 56.400 -0.056 0.000 0.985 160 E CB 0.307 29.991 29.700 -0.026 0.000 1.060 160 E HN 0.242 nan 8.360 nan 0.000 0.460 161 N N 1.812 120.381 118.700 -0.218 0.000 2.651 161 N HA 0.225 4.965 4.740 0.001 0.000 0.277 161 N C -2.860 172.547 175.510 -0.170 0.000 1.787 161 N CA -1.140 51.737 53.050 -0.288 0.000 0.818 161 N CB 1.390 39.457 38.487 -0.700 0.000 1.316 161 N HN 0.078 nan 8.380 nan 0.000 0.503 162 P HA 0.062 nan 4.420 nan 0.000 0.264 162 P C 1.156 178.445 177.300 -0.019 0.000 1.183 162 P CA 1.042 64.122 63.100 -0.032 0.000 0.763 162 P CB 0.576 32.267 31.700 -0.016 0.000 0.807 163 G N 2.710 111.512 108.800 0.004 0.000 2.353 163 G HA2 -0.370 3.590 3.960 0.001 0.000 0.258 163 G HA3 -0.370 3.590 3.960 0.001 0.000 0.258 163 G C 0.926 175.842 174.900 0.026 0.000 1.013 163 G CA 0.267 45.377 45.100 0.015 0.000 0.622 163 G HN 0.596 nan 8.290 nan 0.000 0.535 164 E N 0.274 120.485 120.200 0.018 0.000 2.533 164 E HA 0.141 4.492 4.350 0.001 0.000 0.201 164 E C 1.171 177.843 176.600 0.120 0.000 1.097 164 E CA 0.413 56.847 56.400 0.056 0.000 0.887 164 E CB 0.031 29.747 29.700 0.026 0.000 0.855 164 E HN 0.433 nan 8.360 nan 0.000 0.540 165 V N 1.440 121.413 119.914 0.098 0.000 2.670 165 V HA -0.033 4.088 4.120 0.001 0.000 0.344 165 V C 0.575 176.712 176.094 0.072 0.000 1.648 165 V CA -0.177 62.188 62.300 0.108 0.000 1.673 165 V CB -1.795 30.080 31.823 0.085 0.000 1.382 165 V HN 0.482 nan 8.190 nan 0.000 0.503 166 C N 0.000 119.343 119.300 0.071 0.000 2.653 166 C HA 0.000 4.461 4.460 0.001 0.000 0.325 166 C CA 0.000 59.046 59.018 0.047 0.000 1.963 166 C CB 0.000 27.761 27.740 0.035 0.000 2.134 166 C HN 0.000 nan 8.230 nan 0.000 0.568