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 1t13_1_D DATA FIRST_RESID 11 DATA SEQUENCE TSFKIAFIQA RWHADIVDEA RKSFVAELAA KTGGSVEVEI FDVPGAYEIP DATA SEQUENCE LHAKTLARTG RYAAIVGAAF VIDGGIYRHD FVATAVINGM MQVQLETEVP DATA SEQUENCE VLSVVLTPHH SKEHHDFFHA HFKVKGVEAA HAALQIVSER SRIAA 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.617 174.700 -0.139 0.000 1.109 11 T CA 0.000 62.140 62.100 0.066 0.000 1.349 11 T CB 0.000 68.879 68.868 0.018 0.000 0.612 12 S N 1.643 117.307 115.700 -0.059 0.000 2.718 12 S HA 0.908 5.378 4.470 -0.000 0.000 0.294 12 S C -0.703 173.880 174.600 -0.028 0.000 1.157 12 S CA -0.574 57.528 58.200 -0.164 0.000 1.121 12 S CB -0.386 62.777 63.200 -0.062 0.000 1.015 12 S HN 1.055 nan 8.310 nan 0.000 0.479 13 F N 1.290 121.261 119.950 0.034 0.000 2.779 13 F HA 0.662 5.188 4.527 -0.000 0.000 0.316 13 F C -1.166 174.684 175.800 0.084 0.000 1.164 13 F CA -1.324 56.704 58.000 0.047 0.000 0.924 13 F CB 0.720 39.751 39.000 0.052 0.000 1.348 13 F HN 0.179 nan 8.300 nan 0.000 0.467 14 K N 1.522 122.181 120.400 0.431 0.000 2.156 14 K HA 0.762 5.081 4.320 -0.000 0.000 0.254 14 K C -1.283 175.692 176.600 0.624 0.000 0.950 14 K CA -0.687 55.849 56.287 0.415 0.000 0.849 14 K CB 2.454 35.112 32.500 0.263 0.000 1.100 14 K HN 0.619 nan 8.250 nan 0.000 0.434 15 I N 1.374 122.297 120.570 0.587 0.000 2.498 15 I HA 0.280 4.449 4.170 -0.000 0.000 0.290 15 I C -0.609 175.717 176.117 0.348 0.000 1.032 15 I CA -0.929 60.674 61.300 0.505 0.000 1.073 15 I CB 2.096 40.423 38.000 0.545 0.000 1.251 15 I HN 0.611 nan 8.210 nan 0.000 0.426 16 A N 6.348 129.178 122.820 0.017 0.000 2.341 16 A HA 0.452 4.772 4.320 -0.000 0.000 0.326 16 A C -0.892 176.751 177.584 0.097 0.000 1.402 16 A CA -0.234 51.717 52.037 -0.144 0.000 0.957 16 A CB -0.086 18.350 19.000 -0.939 0.000 1.151 16 A HN 0.580 nan 8.150 nan 0.000 0.533 17 F N 4.169 124.194 119.950 0.124 0.000 2.404 17 F HA 0.463 4.990 4.527 -0.000 0.000 0.359 17 F C -0.047 175.833 175.800 0.133 0.000 1.134 17 F CA -0.481 57.539 58.000 0.034 0.000 1.160 17 F CB 0.355 39.371 39.000 0.026 0.000 1.186 17 F HN 0.446 nan 8.300 nan 0.000 0.526 18 I N 6.608 127.111 120.570 -0.112 0.000 2.304 18 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 18 I C -0.649 175.410 176.117 -0.097 0.000 1.018 18 I CA -0.542 60.773 61.300 0.025 0.000 1.260 18 I CB 1.127 39.117 38.000 -0.015 0.000 1.390 18 I HN 0.525 nan 8.210 nan 0.000 0.475 19 Q N 6.108 125.961 119.800 0.089 0.000 2.333 19 Q HA 0.756 5.096 4.340 -0.000 0.000 0.268 19 Q C -0.851 175.222 176.000 0.121 0.000 1.007 19 Q CA -0.907 54.960 55.803 0.107 0.000 0.810 19 Q CB 2.168 31.074 28.738 0.280 0.000 1.264 19 Q HN 0.681 nan 8.270 nan 0.000 0.452 20 A N 2.924 125.815 122.820 0.119 0.000 2.406 20 A HA 0.206 4.526 4.320 -0.000 0.000 0.243 20 A C 0.571 178.280 177.584 0.208 0.000 1.082 20 A CA -0.437 51.693 52.037 0.156 0.000 0.786 20 A CB 0.342 19.445 19.000 0.171 0.000 1.029 20 A HN 0.817 nan 8.150 nan 0.000 0.495 21 R N -0.266 120.373 120.500 0.232 0.000 2.334 21 R HA 0.020 4.360 4.340 -0.000 0.000 0.216 21 R C -0.931 175.488 176.300 0.199 0.000 0.905 21 R CA -0.125 56.086 56.100 0.185 0.000 1.064 21 R CB -0.069 30.296 30.300 0.108 0.000 1.046 21 R HN 0.744 nan 8.270 nan 0.000 0.508 22 W N 2.742 124.076 121.300 0.057 0.000 2.303 22 W HA 0.099 4.759 4.660 -0.000 0.000 0.318 22 W C 0.738 177.321 176.519 0.106 0.000 1.362 22 W CA 0.688 58.034 57.345 0.001 0.000 1.234 22 W CB 0.124 29.611 29.460 0.046 0.000 1.248 22 W HN 0.286 nan 8.180 nan 0.000 0.546 23 H N 1.194 120.405 119.070 0.235 0.000 2.839 23 H HA -0.233 4.322 4.556 -0.000 0.000 0.298 23 H C 1.460 176.848 175.328 0.100 0.000 1.224 23 H CA 0.697 56.857 56.048 0.186 0.000 1.144 23 H CB -1.547 28.396 29.762 0.301 0.000 1.372 23 H HN 0.637 nan 8.280 nan 0.000 0.408 24 A N 1.062 123.977 122.820 0.157 0.000 1.915 24 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 24 A C 2.283 179.930 177.584 0.105 0.000 1.198 24 A CA 2.462 54.575 52.037 0.126 0.000 0.647 24 A CB -0.303 18.750 19.000 0.088 0.000 0.825 24 A HN 0.651 nan 8.150 nan 0.000 0.456 25 D N 0.078 120.555 120.400 0.128 0.000 2.133 25 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 25 D C 1.504 177.837 176.300 0.056 0.000 0.997 25 D CA 1.731 55.829 54.000 0.163 0.000 0.840 25 D CB -0.678 40.296 40.800 0.289 0.000 0.947 25 D HN 0.449 nan 8.370 nan 0.000 0.452 26 I N 0.376 120.883 120.570 -0.105 0.000 2.193 26 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 26 I C 2.705 178.534 176.117 -0.481 0.000 1.084 26 I CA 0.522 61.517 61.300 -0.508 0.000 1.365 26 I CB -0.378 37.028 38.000 -0.991 0.000 1.064 26 I HN -0.105 nan 8.210 nan 0.000 0.410 27 V N 0.791 120.566 119.914 -0.231 0.000 2.282 27 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 27 V C 2.115 178.346 176.094 0.228 0.000 1.057 27 V CA 2.135 64.531 62.300 0.161 0.000 1.032 27 V CB -0.797 31.168 31.823 0.237 0.000 0.645 27 V HN 0.400 nan 8.190 nan 0.000 0.447 28 D N -0.444 120.028 120.400 0.120 0.000 2.158 28 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 28 D C 2.216 178.547 176.300 0.052 0.000 0.995 28 D CA 1.289 55.346 54.000 0.096 0.000 0.846 28 D CB -0.212 40.630 40.800 0.069 0.000 0.941 28 D HN 0.398 nan 8.370 nan 0.000 0.456 29 E N 0.300 120.492 120.200 -0.013 0.000 2.118 29 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 29 E C 1.933 178.556 176.600 0.038 0.000 0.992 29 E CA 1.121 57.473 56.400 -0.081 0.000 0.804 29 E CB -0.386 29.132 29.700 -0.304 0.000 0.741 29 E HN 0.250 nan 8.360 nan 0.000 0.458 30 A N 0.593 123.532 122.820 0.198 0.000 1.873 30 A HA -0.180 4.139 4.320 -0.000 0.000 0.215 30 A C 2.221 179.893 177.584 0.147 0.000 1.186 30 A CA 1.748 53.900 52.037 0.191 0.000 0.616 30 A CB -0.509 18.639 19.000 0.247 0.000 0.823 30 A HN 0.225 nan 8.150 nan 0.000 0.442 31 R N 0.134 120.691 120.500 0.095 0.000 2.082 31 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 31 R C 2.111 178.261 176.300 -0.249 0.000 1.136 31 R CA 2.005 57.862 56.100 -0.405 0.000 0.935 31 R CB -0.366 29.785 30.300 -0.248 0.000 0.842 31 R HN 0.478 nan 8.270 nan 0.000 0.430 32 K N 0.129 120.468 120.400 -0.103 0.000 2.020 32 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 32 K C 2.323 178.888 176.600 -0.058 0.000 1.050 32 K CA 1.877 58.120 56.287 -0.073 0.000 0.929 32 K CB -0.450 32.026 32.500 -0.039 0.000 0.714 32 K HN 0.172 nan 8.250 nan 0.000 0.443 33 S N 0.432 116.113 115.700 -0.031 0.000 2.383 33 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 33 S C 1.755 176.355 174.600 -0.000 0.000 1.030 33 S CA 1.012 59.199 58.200 -0.022 0.000 1.002 33 S CB -0.312 62.875 63.200 -0.020 0.000 0.829 33 S HN 0.320 nan 8.310 nan 0.000 0.467 34 F N 2.026 121.893 119.950 -0.139 0.000 2.051 34 F HA -0.083 4.444 4.527 -0.000 0.000 0.296 34 F C 2.224 177.952 175.800 -0.120 0.000 1.122 34 F CA 1.734 59.665 58.000 -0.115 0.000 1.201 34 F CB -0.902 37.997 39.000 -0.168 0.000 0.978 34 F HN 0.033 nan 8.300 nan 0.000 0.472 35 V N 0.705 120.561 119.914 -0.097 0.000 2.252 35 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 35 V C 2.734 178.737 176.094 -0.151 0.000 1.056 35 V CA 2.088 64.301 62.300 -0.145 0.000 1.022 35 V CB -1.693 30.067 31.823 -0.105 0.000 0.641 35 V HN 0.520 nan 8.190 nan 0.000 0.445 36 A N -0.917 121.837 122.820 -0.110 0.000 1.883 36 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 36 A C 2.263 179.789 177.584 -0.097 0.000 1.186 36 A CA 1.839 53.824 52.037 -0.087 0.000 0.624 36 A CB -0.504 18.459 19.000 -0.061 0.000 0.822 36 A HN 0.514 nan 8.150 nan 0.000 0.444 37 E N -0.034 120.097 120.200 -0.115 0.000 2.051 37 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 37 E C 2.091 178.623 176.600 -0.113 0.000 0.991 37 E CA 1.078 57.425 56.400 -0.089 0.000 0.799 37 E CB -0.390 29.257 29.700 -0.088 0.000 0.748 37 E HN 0.667 nan 8.360 nan 0.000 0.449 38 L N 0.233 121.321 121.223 -0.224 0.000 2.083 38 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 38 L C 2.558 179.338 176.870 -0.150 0.000 1.083 38 L CA 1.036 55.744 54.840 -0.221 0.000 0.752 38 L CB -0.516 41.339 42.059 -0.341 0.000 0.899 38 L HN 0.074 nan 8.230 nan 0.000 0.433 39 A N 0.184 122.924 122.820 -0.133 0.000 1.883 39 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 39 A C 2.470 180.007 177.584 -0.077 0.000 1.186 39 A CA 1.910 53.889 52.037 -0.096 0.000 0.624 39 A CB -0.707 18.245 19.000 -0.080 0.000 0.822 39 A HN 0.415 nan 8.150 nan 0.000 0.444 40 A N -1.459 121.320 122.820 -0.067 0.000 2.066 40 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 40 A C 1.993 179.548 177.584 -0.049 0.000 1.157 40 A CA 1.581 53.589 52.037 -0.048 0.000 0.670 40 A CB -0.121 18.859 19.000 -0.032 0.000 0.804 40 A HN 0.348 nan 8.150 nan 0.000 0.453 41 K N -1.005 119.358 120.400 -0.062 0.000 2.313 41 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 41 K C 1.631 178.185 176.600 -0.077 0.000 1.061 41 K CA 1.601 57.848 56.287 -0.067 0.000 0.980 41 K CB -0.302 32.154 32.500 -0.073 0.000 0.888 41 K HN 0.594 nan 8.250 nan 0.000 0.502 42 T N -2.881 111.616 114.554 -0.096 0.000 3.044 42 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 42 T C 1.126 175.767 174.700 -0.099 0.000 1.019 42 T CA 0.438 62.471 62.100 -0.111 0.000 0.921 42 T CB 0.322 69.087 68.868 -0.172 0.000 1.053 42 T HN 0.233 nan 8.240 nan 0.000 0.533 43 G N 1.140 109.891 108.800 -0.083 0.000 2.341 43 G HA2 0.108 4.068 3.960 -0.000 0.000 0.292 43 G HA3 0.108 4.068 3.960 -0.000 0.000 0.292 43 G C 1.192 176.047 174.900 -0.074 0.000 1.021 43 G CA 0.494 45.553 45.100 -0.069 0.000 0.905 43 G HN 1.781 nan 8.290 nan 0.000 0.508 44 G N -1.471 107.275 108.800 -0.090 0.000 2.205 44 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.261 44 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.261 44 G C 1.718 176.555 174.900 -0.105 0.000 0.980 44 G CA 1.574 46.622 45.100 -0.087 0.000 0.632 44 G HN 2.302 nan 8.290 nan 0.000 0.533 45 S N -1.171 114.453 115.700 -0.127 0.000 2.547 45 S HA 0.350 4.820 4.470 -0.000 0.000 0.235 45 S C 0.781 175.231 174.600 -0.250 0.000 0.980 45 S CA 1.024 59.134 58.200 -0.150 0.000 0.941 45 S CB 0.411 63.528 63.200 -0.138 0.000 0.763 45 S HN 0.982 nan 8.310 nan 0.000 0.532 46 V N 2.068 121.810 119.914 -0.286 0.000 2.378 46 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 46 V C -0.252 175.743 176.094 -0.165 0.000 1.016 46 V CA -0.746 61.309 62.300 -0.408 0.000 0.840 46 V CB 1.462 32.965 31.823 -0.533 0.000 0.994 46 V HN 0.342 nan 8.190 nan 0.000 0.431 47 E N 3.143 123.305 120.200 -0.063 0.000 2.259 47 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 47 E C -1.071 175.616 176.600 0.144 0.000 1.027 47 E CA -0.395 56.029 56.400 0.040 0.000 0.838 47 E CB 2.119 31.861 29.700 0.071 0.000 1.066 47 E HN 0.449 nan 8.360 nan 0.000 0.401 48 V N 4.193 124.186 119.914 0.133 0.000 2.313 48 V HA 0.141 4.261 4.120 -0.000 0.000 0.278 48 V C -0.242 175.958 176.094 0.177 0.000 1.017 48 V CA -0.568 61.862 62.300 0.217 0.000 0.823 48 V CB 1.087 33.030 31.823 0.200 0.000 1.010 48 V HN 0.635 nan 8.190 nan 0.000 0.443 49 E N 4.190 124.536 120.200 0.245 0.000 2.167 49 E HA 0.415 4.764 4.350 -0.000 0.000 0.284 49 E C -0.863 175.754 176.600 0.027 0.000 1.016 49 E CA -0.650 55.819 56.400 0.115 0.000 0.817 49 E CB 1.649 31.519 29.700 0.284 0.000 1.080 49 E HN 0.442 nan 8.360 nan 0.000 0.397 50 I N 3.528 124.004 120.570 -0.157 0.000 2.396 50 I HA 0.217 4.386 4.170 -0.000 0.000 0.292 50 I C -0.578 175.305 176.117 -0.391 0.000 0.999 50 I CA -0.005 61.260 61.300 -0.058 0.000 1.310 50 I CB 0.288 38.286 38.000 -0.002 0.000 1.404 50 I HN 0.356 nan 8.210 nan 0.000 0.496 51 F N 3.593 123.636 119.950 0.155 0.000 2.539 51 F HA 0.402 4.929 4.527 -0.000 0.000 0.318 51 F C 0.014 175.883 175.800 0.114 0.000 1.135 51 F CA -1.006 57.083 58.000 0.150 0.000 0.915 51 F CB 1.221 40.347 39.000 0.210 0.000 1.176 51 F HN 0.337 nan 8.300 nan 0.000 0.440 52 D N 1.614 122.135 120.400 0.203 0.000 2.283 52 D HA 0.654 5.294 4.640 -0.000 0.000 0.248 52 D C -0.891 175.427 176.300 0.031 0.000 1.072 52 D CA 0.059 54.129 54.000 0.117 0.000 0.929 52 D CB 1.849 42.698 40.800 0.081 0.000 1.182 52 D HN 0.221 nan 8.370 nan 0.000 0.433 53 V N 2.661 122.582 119.914 0.011 0.000 2.969 53 V HA 0.185 4.305 4.120 -0.000 0.000 0.304 53 V C -1.810 174.308 176.094 0.039 0.000 1.192 53 V CA -1.468 60.793 62.300 -0.064 0.000 0.962 53 V CB 2.354 34.098 31.823 -0.131 0.000 1.045 53 V HN 0.395 nan 8.190 nan 0.000 0.428 54 P HA -0.073 nan 4.420 nan 0.000 0.209 54 P C 0.448 177.904 177.300 0.259 0.000 1.167 54 P CA 1.980 65.162 63.100 0.136 0.000 0.941 54 P CB 0.160 31.932 31.700 0.119 0.000 0.787 55 G N -3.871 105.049 108.800 0.200 0.000 3.015 55 G HA2 0.493 4.453 3.960 -0.000 0.000 0.281 55 G HA3 0.493 4.453 3.960 -0.000 0.000 0.281 55 G C 0.620 175.548 174.900 0.047 0.000 1.386 55 G CA 0.041 45.229 45.100 0.146 0.000 0.959 55 G HN 0.184 nan 8.290 nan 0.000 0.522 56 A N -0.885 121.921 122.820 -0.023 0.000 1.892 56 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 56 A C 2.045 179.645 177.584 0.026 0.000 1.188 56 A CA 2.264 54.300 52.037 -0.002 0.000 0.631 56 A CB -1.003 17.980 19.000 -0.029 0.000 0.822 56 A HN 0.798 nan 8.150 nan 0.000 0.447 57 Y N 0.785 121.020 120.300 -0.108 0.000 2.298 57 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 57 Y C 1.940 177.808 175.900 -0.054 0.000 1.164 57 Y CA 2.192 60.243 58.100 -0.082 0.000 1.229 57 Y CB -0.159 38.246 38.460 -0.092 0.000 0.977 57 Y HN 0.409 nan 8.280 nan 0.000 0.538 58 E N -0.485 119.742 120.200 0.045 0.000 2.482 58 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 58 E C 2.024 178.592 176.600 -0.054 0.000 1.047 58 E CA 0.472 56.861 56.400 -0.018 0.000 0.869 58 E CB -0.219 29.479 29.700 -0.003 0.000 0.836 58 E HN 0.544 nan 8.360 nan 0.000 0.520 59 I N 0.825 121.360 120.570 -0.059 0.000 2.233 59 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 59 I C -0.819 175.262 176.117 -0.060 0.000 1.093 59 I CA 0.780 62.050 61.300 -0.049 0.000 1.380 59 I CB -1.248 36.713 38.000 -0.066 0.000 1.067 59 I HN 0.089 nan 8.210 nan 0.000 0.413 60 P HA -0.238 nan 4.420 nan 0.000 0.213 60 P C 1.882 179.128 177.300 -0.090 0.000 1.176 60 P CA 1.418 64.448 63.100 -0.118 0.000 0.919 60 P CB -0.050 31.548 31.700 -0.170 0.000 0.791 61 L N -1.400 119.771 121.223 -0.087 0.000 2.012 61 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 61 L C 2.341 179.199 176.870 -0.019 0.000 1.073 61 L CA 2.100 56.909 54.840 -0.052 0.000 0.748 61 L CB -1.594 40.442 42.059 -0.037 0.000 0.891 61 L HN -0.010 nan 8.230 nan 0.000 0.431 62 H N -0.545 118.459 119.070 -0.110 0.000 2.352 62 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 62 H C 2.115 177.333 175.328 -0.184 0.000 1.097 62 H CA 1.779 57.748 56.048 -0.131 0.000 1.311 62 H CB -0.245 29.449 29.762 -0.113 0.000 1.377 62 H HN 0.510 nan 8.280 nan 0.000 0.504 63 A N 0.465 123.226 122.820 -0.098 0.000 1.898 63 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 63 A C 2.292 179.785 177.584 -0.153 0.000 1.181 63 A CA 1.673 53.611 52.037 -0.166 0.000 0.620 63 A CB -0.516 18.409 19.000 -0.126 0.000 0.819 63 A HN 0.458 nan 8.150 nan 0.000 0.442 64 K N -0.797 119.535 120.400 -0.114 0.000 2.009 64 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 64 K C 2.083 178.622 176.600 -0.102 0.000 1.049 64 K CA 2.040 58.272 56.287 -0.092 0.000 0.929 64 K CB -0.409 32.046 32.500 -0.074 0.000 0.714 64 K HN 0.448 nan 8.250 nan 0.000 0.440 65 T N 1.935 116.409 114.554 -0.134 0.000 2.595 65 T HA -0.144 4.206 4.350 -0.000 0.000 0.264 65 T C 1.826 176.429 174.700 -0.162 0.000 1.058 65 T CA 1.625 63.639 62.100 -0.145 0.000 1.166 65 T CB -0.293 68.462 68.868 -0.188 0.000 0.863 65 T HN 0.175 nan 8.240 nan 0.000 0.415 66 L N 0.663 121.711 121.223 -0.292 0.000 2.189 66 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 66 L C 2.878 179.734 176.870 -0.024 0.000 1.097 66 L CA 1.086 55.766 54.840 -0.266 0.000 0.764 66 L CB -0.620 41.044 42.059 -0.658 0.000 0.900 66 L HN 0.283 nan 8.230 nan 0.000 0.436 67 A N 0.091 122.873 122.820 -0.062 0.000 1.854 67 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 67 A C 2.298 179.896 177.584 0.023 0.000 1.192 67 A CA 1.025 53.068 52.037 0.010 0.000 0.611 67 A CB -0.400 18.579 19.000 -0.035 0.000 0.832 67 A HN 0.293 nan 8.150 nan 0.000 0.442 68 R N 0.046 120.539 120.500 -0.013 0.000 2.293 68 R HA -0.091 4.249 4.340 -0.000 0.000 0.219 68 R C 2.057 178.354 176.300 -0.005 0.000 1.091 68 R CA 1.442 57.535 56.100 -0.013 0.000 1.004 68 R CB -0.704 29.581 30.300 -0.025 0.000 0.865 68 R HN 0.771 nan 8.270 nan 0.000 0.469 69 T N -2.677 111.883 114.554 0.010 0.000 3.051 69 T HA -0.017 4.332 4.350 -0.000 0.000 0.269 69 T C 1.647 176.331 174.700 -0.028 0.000 1.127 69 T CA 1.023 63.124 62.100 0.001 0.000 1.107 69 T CB -0.013 68.875 68.868 0.033 0.000 0.898 69 T HN 0.434 nan 8.240 nan 0.000 0.517 70 G N 1.704 110.494 108.800 -0.015 0.000 2.220 70 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.269 70 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.269 70 G C 1.160 176.001 174.900 -0.099 0.000 0.977 70 G CA 0.526 45.604 45.100 -0.037 0.000 0.634 70 G HN 0.570 nan 8.290 nan 0.000 0.539 71 R N -0.894 119.472 120.500 -0.223 0.000 2.237 71 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 71 R C 0.186 176.086 176.300 -0.666 0.000 1.080 71 R CA 0.978 56.774 56.100 -0.506 0.000 0.995 71 R CB -0.033 29.789 30.300 -0.796 0.000 0.875 71 R HN 0.545 nan 8.270 nan 0.000 0.462 72 Y N -1.695 118.636 120.300 0.050 0.000 2.429 72 Y HA 0.368 4.918 4.550 -0.000 0.000 0.342 72 Y C 0.859 176.782 175.900 0.038 0.000 1.004 72 Y CA -0.773 57.374 58.100 0.080 0.000 1.075 72 Y CB 1.545 40.052 38.460 0.079 0.000 1.214 72 Y HN -0.196 nan 8.280 nan 0.000 0.455 73 A N 1.993 124.919 122.820 0.177 0.000 2.016 73 A HA 0.516 4.836 4.320 -0.000 0.000 0.217 73 A C 0.844 178.402 177.584 -0.045 0.000 1.162 73 A CA 1.255 53.265 52.037 -0.044 0.000 0.662 73 A CB -0.205 18.568 19.000 -0.377 0.000 0.812 73 A HN 0.809 nan 8.150 nan 0.000 0.450 74 A N -1.391 121.481 122.820 0.086 0.000 2.610 74 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 74 A C -1.237 176.409 177.584 0.104 0.000 1.086 74 A CA -0.469 51.608 52.037 0.068 0.000 0.677 74 A CB 0.694 19.730 19.000 0.060 0.000 1.278 74 A HN 0.229 nan 8.150 nan 0.000 0.414 75 I N 0.593 121.175 120.570 0.020 0.000 2.647 75 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 75 I C -1.004 175.048 176.117 -0.109 0.000 1.078 75 I CA -1.084 60.182 61.300 -0.058 0.000 1.048 75 I CB 2.228 40.158 38.000 -0.117 0.000 1.239 75 I HN 0.356 nan 8.210 nan 0.000 0.421 76 V N 3.459 123.250 119.914 -0.204 0.000 2.495 76 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 76 V C 0.318 176.100 176.094 -0.520 0.000 1.031 76 V CA -0.534 61.522 62.300 -0.407 0.000 0.871 76 V CB 1.811 33.215 31.823 -0.697 0.000 0.988 76 V HN 0.907 nan 8.190 nan 0.000 0.432 77 G N 2.775 111.318 108.800 -0.428 0.000 2.370 77 G HA2 0.691 4.651 3.960 -0.000 0.000 0.317 77 G HA3 0.691 4.651 3.960 -0.000 0.000 0.317 77 G C -0.523 174.138 174.900 -0.399 0.000 1.162 77 G CA -0.256 44.635 45.100 -0.349 0.000 0.922 77 G HN 1.105 nan 8.290 nan 0.000 0.454 78 A N 1.306 123.884 122.820 -0.404 0.000 2.343 78 A HA 0.999 5.319 4.320 -0.000 0.000 0.308 78 A C -0.063 177.529 177.584 0.013 0.000 1.092 78 A CA -0.073 51.820 52.037 -0.240 0.000 0.751 78 A CB 1.551 20.346 19.000 -0.342 0.000 1.203 78 A HN 2.175 nan 8.150 nan 0.000 0.452 79 A N 1.427 124.340 122.820 0.156 0.000 2.597 79 A HA 0.678 4.998 4.320 -0.000 0.000 0.292 79 A C -1.710 176.147 177.584 0.454 0.000 1.057 79 A CA -0.386 51.808 52.037 0.261 0.000 0.674 79 A CB 0.575 19.657 19.000 0.136 0.000 1.278 79 A HN 1.400 nan 8.150 nan 0.000 0.416 80 F N 2.093 122.180 119.950 0.229 0.000 2.366 80 F HA 0.548 5.075 4.527 -0.000 0.000 0.366 80 F C -0.732 175.124 175.800 0.093 0.000 1.096 80 F CA -0.721 57.376 58.000 0.162 0.000 1.060 80 F CB 1.268 40.237 39.000 -0.053 0.000 1.282 80 F HN 0.383 nan 8.300 nan 0.000 0.450 81 V N 7.740 127.626 119.914 -0.047 0.000 2.350 81 V HA 0.381 4.501 4.120 -0.000 0.000 0.276 81 V C 0.072 175.998 176.094 -0.281 0.000 1.028 81 V CA -0.435 61.786 62.300 -0.132 0.000 0.860 81 V CB 1.017 32.793 31.823 -0.078 0.000 0.990 81 V HN 0.621 nan 8.190 nan 0.000 0.453 82 I N 0.554 120.930 120.570 -0.323 0.000 3.002 82 I HA 0.665 4.835 4.170 -0.000 0.000 0.310 82 I C -0.533 175.316 176.117 -0.448 0.000 1.087 82 I CA -0.813 60.193 61.300 -0.490 0.000 1.017 82 I CB 2.252 39.813 38.000 -0.733 0.000 1.226 82 I HN 0.344 nan 8.210 nan 0.000 0.443 83 D N 3.293 123.191 120.400 -0.837 0.000 2.393 83 D HA 0.225 4.865 4.640 -0.000 0.000 0.232 83 D C 1.012 177.134 176.300 -0.297 0.000 1.192 83 D CA -0.017 53.530 54.000 -0.755 0.000 0.882 83 D CB 1.478 41.725 40.800 -0.921 0.000 1.038 83 D HN 0.866 nan 8.370 nan 0.000 0.499 84 G N 2.071 110.814 108.800 -0.095 0.000 2.956 84 G HA2 0.177 4.137 3.960 -0.000 0.000 0.207 84 G HA3 0.177 4.137 3.960 -0.000 0.000 0.207 84 G C 1.192 176.092 174.900 0.000 0.000 1.162 84 G CA 0.259 45.370 45.100 0.019 0.000 0.796 84 G HN 0.798 nan 8.290 nan 0.000 0.527 85 G N -0.333 108.437 108.800 -0.050 0.000 2.205 85 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 85 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 85 G C 1.127 175.987 174.900 -0.068 0.000 0.980 85 G CA 0.649 45.720 45.100 -0.047 0.000 0.632 85 G HN 0.477 nan 8.290 nan 0.000 0.533 86 I N -1.599 118.917 120.570 -0.090 0.000 3.136 86 I HA 0.312 4.482 4.170 -0.000 0.000 0.262 86 I C 1.207 177.101 176.117 -0.371 0.000 1.132 86 I CA 0.172 61.302 61.300 -0.283 0.000 1.450 86 I CB 0.094 37.842 38.000 -0.421 0.000 1.315 86 I HN 0.137 nan 8.210 nan 0.000 0.460 87 Y N 0.308 120.630 120.300 0.037 0.000 2.654 87 Y HA 0.530 5.080 4.550 -0.000 0.000 0.327 87 Y C 0.149 176.090 175.900 0.068 0.000 1.122 87 Y CA -1.077 57.056 58.100 0.055 0.000 1.227 87 Y CB 0.549 39.041 38.460 0.054 0.000 1.370 87 Y HN -0.248 nan 8.280 nan 0.000 0.528 88 R N 1.557 122.241 120.500 0.307 0.000 2.221 88 R HA 0.130 4.470 4.340 -0.000 0.000 0.327 88 R C 0.410 176.834 176.300 0.207 0.000 1.033 88 R CA -0.429 55.806 56.100 0.226 0.000 0.887 88 R CB 0.453 30.841 30.300 0.147 0.000 1.057 88 R HN 0.804 nan 8.270 nan 0.000 0.455 89 H N 2.864 121.891 119.070 -0.072 0.000 2.482 89 H HA -0.082 4.474 4.556 -0.000 0.000 0.286 89 H C 0.876 176.117 175.328 -0.144 0.000 1.017 89 H CA 1.046 57.024 56.048 -0.117 0.000 1.322 89 H CB -0.026 29.641 29.762 -0.158 0.000 1.426 89 H HN 0.659 nan 8.280 nan 0.000 0.546 90 D N 1.199 121.082 120.400 -0.863 0.000 2.123 90 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 90 D C 1.820 177.880 176.300 -0.400 0.000 0.992 90 D CA 0.832 54.391 54.000 -0.735 0.000 0.833 90 D CB -0.976 39.386 40.800 -0.729 0.000 0.954 90 D HN 0.383 nan 8.370 nan 0.000 0.455 91 F N 1.134 120.988 119.950 -0.160 0.000 2.120 91 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 91 F C 2.818 178.574 175.800 -0.075 0.000 1.095 91 F CA 0.897 58.839 58.000 -0.097 0.000 1.249 91 F CB -0.376 38.576 39.000 -0.080 0.000 0.995 91 F HN -0.138 nan 8.300 nan 0.000 0.480 92 V N -0.118 119.839 119.914 0.073 0.000 2.283 92 V HA -0.270 3.850 4.120 -0.000 0.000 0.243 92 V C 2.582 178.689 176.094 0.023 0.000 1.039 92 V CA 1.588 63.925 62.300 0.063 0.000 1.016 92 V CB -1.344 30.453 31.823 -0.044 0.000 0.650 92 V HN 0.363 nan 8.190 nan 0.000 0.449 93 A N 0.185 122.951 122.820 -0.089 0.000 1.881 93 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 93 A C 2.386 179.925 177.584 -0.076 0.000 1.215 93 A CA 3.168 55.138 52.037 -0.113 0.000 0.648 93 A CB -1.392 17.475 19.000 -0.221 0.000 0.832 93 A HN 0.520 nan 8.150 nan 0.000 0.455 94 T N 0.198 114.703 114.554 -0.081 0.000 2.652 94 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 94 T C 2.234 176.928 174.700 -0.011 0.000 1.039 94 T CA 2.158 64.230 62.100 -0.047 0.000 1.153 94 T CB -0.704 68.144 68.868 -0.033 0.000 0.863 94 T HN 0.726 nan 8.240 nan 0.000 0.428 95 A N 0.778 123.621 122.820 0.038 0.000 1.948 95 A HA -0.117 4.202 4.320 -0.000 0.000 0.220 95 A C 2.582 180.145 177.584 -0.034 0.000 1.177 95 A CA 1.878 53.942 52.037 0.046 0.000 0.636 95 A CB -1.007 18.115 19.000 0.204 0.000 0.815 95 A HN 0.395 nan 8.150 nan 0.000 0.449 96 V N -0.737 119.162 119.914 -0.025 0.000 2.379 96 V HA -0.141 3.979 4.120 -0.000 0.000 0.243 96 V C 2.295 178.349 176.094 -0.068 0.000 1.035 96 V CA 1.556 63.816 62.300 -0.066 0.000 1.035 96 V CB -0.657 31.142 31.823 -0.039 0.000 0.673 96 V HN 0.453 nan 8.190 nan 0.000 0.457 97 I N 1.054 121.590 120.570 -0.056 0.000 2.361 97 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 97 I C 2.092 178.177 176.117 -0.055 0.000 1.133 97 I CA 1.525 62.791 61.300 -0.057 0.000 1.413 97 I CB -0.951 37.017 38.000 -0.054 0.000 1.073 97 I HN 0.368 nan 8.210 nan 0.000 0.424 98 N N -0.316 118.354 118.700 -0.050 0.000 2.207 98 N HA -0.084 4.655 4.740 -0.000 0.000 0.182 98 N C 2.047 177.522 175.510 -0.059 0.000 1.020 98 N CA 0.877 53.899 53.050 -0.046 0.000 0.858 98 N CB -0.379 38.087 38.487 -0.034 0.000 0.991 98 N HN 0.404 nan 8.380 nan 0.000 0.427 99 G N 1.653 110.408 108.800 -0.076 0.000 2.513 99 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 99 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 99 G C 1.473 176.319 174.900 -0.089 0.000 1.160 99 G CA 0.887 45.927 45.100 -0.099 0.000 0.767 99 G HN 0.176 nan 8.290 nan 0.000 0.571 100 M N -0.733 118.816 119.600 -0.086 0.000 2.086 100 M HA -0.002 4.478 4.480 -0.000 0.000 0.261 100 M C 2.580 178.839 176.300 -0.068 0.000 1.067 100 M CA 1.693 56.943 55.300 -0.082 0.000 1.116 100 M CB -0.325 32.223 32.600 -0.087 0.000 1.348 100 M HN 0.318 nan 8.290 nan 0.000 0.407 101 M N 0.786 120.350 119.600 -0.059 0.000 2.106 101 M HA -0.254 4.226 4.480 -0.000 0.000 0.259 101 M C 2.108 178.381 176.300 -0.045 0.000 1.068 101 M CA 1.967 57.238 55.300 -0.048 0.000 1.100 101 M CB -0.696 31.880 32.600 -0.041 0.000 1.351 101 M HN 0.286 nan 8.290 nan 0.000 0.404 102 Q N -0.753 119.018 119.800 -0.049 0.000 2.050 102 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 102 Q C 1.845 177.816 176.000 -0.047 0.000 0.980 102 Q CA 2.394 58.170 55.803 -0.046 0.000 0.840 102 Q CB -0.178 28.530 28.738 -0.050 0.000 0.898 102 Q HN 0.463 nan 8.270 nan 0.000 0.424 103 V N 2.006 121.886 119.914 -0.057 0.000 2.255 103 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 103 V C 2.562 178.627 176.094 -0.049 0.000 1.051 103 V CA 2.417 64.683 62.300 -0.057 0.000 1.018 103 V CB -1.102 30.679 31.823 -0.069 0.000 0.641 103 V HN 0.620 nan 8.190 nan 0.000 0.445 104 Q N -0.117 119.653 119.800 -0.049 0.000 2.170 104 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 104 Q C 2.131 178.110 176.000 -0.034 0.000 0.976 104 Q CA 1.856 57.634 55.803 -0.042 0.000 0.858 104 Q CB -0.436 28.276 28.738 -0.042 0.000 0.907 104 Q HN 0.567 nan 8.270 nan 0.000 0.433 105 L N 0.243 121.446 121.223 -0.034 0.000 2.156 105 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 105 L C 2.295 179.149 176.870 -0.027 0.000 1.095 105 L CA 1.095 55.918 54.840 -0.028 0.000 0.770 105 L CB -0.161 41.882 42.059 -0.027 0.000 0.914 105 L HN 0.361 nan 8.230 nan 0.000 0.439 106 E N -0.241 119.941 120.200 -0.030 0.000 2.011 106 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 106 E C 1.974 178.558 176.600 -0.027 0.000 0.979 106 E CA 1.602 57.985 56.400 -0.028 0.000 0.822 106 E CB -0.055 29.626 29.700 -0.032 0.000 0.782 106 E HN 0.398 nan 8.360 nan 0.000 0.459 107 T N -0.748 113.788 114.554 -0.030 0.000 3.077 107 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 107 T C 0.517 175.203 174.700 -0.023 0.000 1.146 107 T CA 0.952 63.036 62.100 -0.027 0.000 1.091 107 T CB -0.346 68.503 68.868 -0.030 0.000 0.892 107 T HN 0.258 nan 8.240 nan 0.000 0.533 108 E N -0.423 119.763 120.200 -0.025 0.000 2.604 108 E HA -0.151 4.199 4.350 -0.000 0.000 0.255 108 E C -0.845 175.740 176.600 -0.024 0.000 1.164 108 E CA 0.379 56.765 56.400 -0.024 0.000 0.737 108 E CB -1.733 27.954 29.700 -0.021 0.000 1.317 108 E HN 0.507 nan 8.360 nan 0.000 0.417 109 V N 0.721 120.621 119.914 -0.023 0.000 2.384 109 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 109 V C -2.056 174.023 176.094 -0.025 0.000 1.020 109 V CA -1.768 60.521 62.300 -0.019 0.000 0.850 109 V CB 1.580 33.401 31.823 -0.002 0.000 0.987 109 V HN -0.055 nan 8.190 nan 0.000 0.436 110 P HA 0.041 nan 4.420 nan 0.000 0.262 110 P C -0.713 176.570 177.300 -0.030 0.000 1.182 110 P CA 0.326 63.410 63.100 -0.028 0.000 0.761 110 P CB 0.410 32.093 31.700 -0.028 0.000 0.795 111 V N 5.618 125.507 119.914 -0.042 0.000 2.357 111 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 111 V C 0.076 176.128 176.094 -0.070 0.000 1.015 111 V CA -0.587 61.673 62.300 -0.066 0.000 0.827 111 V CB 0.949 32.724 31.823 -0.079 0.000 1.018 111 V HN 0.337 nan 8.190 nan 0.000 0.432 112 L N 3.157 124.335 121.223 -0.075 0.000 2.397 112 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 112 L C 0.738 177.528 176.870 -0.132 0.000 1.148 112 L CA 0.700 55.495 54.840 -0.075 0.000 0.825 112 L CB 1.270 43.307 42.059 -0.038 0.000 1.117 112 L HN 0.609 nan 8.230 nan 0.000 0.456 113 S N 1.549 117.184 115.700 -0.108 0.000 2.433 113 S HA 0.580 5.050 4.470 -0.000 0.000 0.310 113 S C -0.125 174.390 174.600 -0.142 0.000 1.097 113 S CA -0.591 57.533 58.200 -0.126 0.000 1.103 113 S CB 0.744 63.892 63.200 -0.086 0.000 0.992 113 S HN 0.352 nan 8.310 nan 0.000 0.469 114 V N 5.819 125.620 119.914 -0.188 0.000 2.841 114 V HA 0.253 4.372 4.120 -0.000 0.000 0.363 114 V C -0.493 175.517 176.094 -0.139 0.000 1.330 114 V CA -0.373 61.799 62.300 -0.213 0.000 1.207 114 V CB 0.897 32.556 31.823 -0.273 0.000 1.318 114 V HN 0.699 nan 8.190 nan 0.000 0.603 115 V N 3.574 123.443 119.914 -0.073 0.000 2.218 115 V HA 0.357 4.477 4.120 -0.000 0.000 0.261 115 V C -0.104 176.020 176.094 0.051 0.000 1.142 115 V CA -0.290 62.018 62.300 0.014 0.000 0.965 115 V CB 0.837 32.645 31.823 -0.025 0.000 1.190 115 V HN 0.258 nan 8.190 nan 0.000 0.478 116 L N 3.347 124.666 121.223 0.160 0.000 2.350 116 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 116 L C 0.607 177.600 176.870 0.204 0.000 1.099 116 L CA 0.412 55.378 54.840 0.210 0.000 0.808 116 L CB 1.153 43.394 42.059 0.304 0.000 1.149 116 L HN 0.414 nan 8.230 nan 0.000 0.442 117 T N 3.916 118.504 114.554 0.056 0.000 2.930 117 T HA 0.438 4.788 4.350 -0.000 0.000 0.313 117 T C -2.330 172.300 174.700 -0.117 0.000 1.019 117 T CA -0.843 61.205 62.100 -0.087 0.000 1.004 117 T CB 1.680 70.506 68.868 -0.070 0.000 0.987 117 T HN 0.420 nan 8.240 nan 0.000 0.456 118 P HA 0.291 nan 4.420 nan 0.000 0.277 118 P C 0.589 177.778 177.300 -0.186 0.000 1.240 118 P CA -0.391 62.617 63.100 -0.153 0.000 0.798 118 P CB 1.104 32.583 31.700 -0.368 0.000 0.979 119 H N 0.670 119.745 119.070 0.009 0.000 2.353 119 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 119 H C 0.501 175.578 175.328 -0.418 0.000 1.090 119 H CA 1.607 57.584 56.048 -0.117 0.000 1.327 119 H CB 0.091 29.895 29.762 0.069 0.000 1.383 119 H HN 0.603 nan 8.280 nan 0.000 0.508 120 H N -1.840 117.258 119.070 0.046 0.000 3.199 120 H HA 0.396 4.952 4.556 -0.000 0.000 0.292 120 H C -0.150 174.961 175.328 -0.363 0.000 1.600 120 H CA -0.125 55.855 56.048 -0.114 0.000 1.235 120 H CB 1.582 31.351 29.762 0.011 0.000 1.839 120 H HN 0.228 nan 8.280 nan 0.000 0.623 121 S N -0.897 114.994 115.700 0.320 0.000 3.386 121 S HA -0.192 4.278 4.470 -0.000 0.000 0.810 121 S C 0.733 175.471 174.600 0.229 0.000 1.062 121 S CA 0.300 58.633 58.200 0.221 0.000 1.151 121 S CB -0.457 62.849 63.200 0.175 0.000 0.758 121 S HN 0.937 nan 8.310 nan 0.000 0.308 122 K N 1.594 122.071 120.400 0.128 0.000 2.001 122 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 122 K C 1.834 178.536 176.600 0.169 0.000 1.050 122 K CA 2.841 59.200 56.287 0.120 0.000 0.934 122 K CB -0.813 31.718 32.500 0.052 0.000 0.718 122 K HN 0.694 nan 8.250 nan 0.000 0.443 123 E N -0.286 119.968 120.200 0.090 0.000 2.048 123 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 123 E C 2.215 178.928 176.600 0.190 0.000 1.021 123 E CA 1.910 58.349 56.400 0.065 0.000 0.825 123 E CB -0.434 29.216 29.700 -0.084 0.000 0.756 123 E HN 0.399 nan 8.360 nan 0.000 0.454 124 H N -0.328 118.889 119.070 0.246 0.000 2.253 124 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 124 H C 2.278 177.913 175.328 0.511 0.000 1.067 124 H CA 1.804 58.085 56.048 0.388 0.000 1.245 124 H CB -0.889 29.082 29.762 0.348 0.000 1.364 124 H HN 0.320 nan 8.280 nan 0.000 0.494 125 H N 1.224 120.578 119.070 0.474 0.000 2.394 125 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 125 H C 1.117 176.627 175.328 0.304 0.000 1.113 125 H CA 1.812 58.076 56.048 0.360 0.000 1.277 125 H CB 0.008 29.912 29.762 0.237 0.000 1.370 125 H HN 0.332 nan 8.280 nan 0.000 0.506 126 D N -0.383 120.273 120.400 0.426 0.000 2.162 126 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 126 D C 2.068 178.501 176.300 0.222 0.000 0.967 126 D CA 0.502 54.683 54.000 0.301 0.000 0.840 126 D CB -0.759 40.168 40.800 0.211 0.000 0.972 126 D HN 0.327 nan 8.370 nan 0.000 0.482 127 F N 0.334 120.332 119.950 0.081 0.000 2.095 127 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 127 F C 1.801 177.477 175.800 -0.207 0.000 1.104 127 F CA 1.434 59.370 58.000 -0.106 0.000 1.232 127 F CB -0.313 38.532 39.000 -0.258 0.000 0.987 127 F HN -0.128 nan 8.300 nan 0.000 0.475 128 F N -1.126 118.908 119.950 0.140 0.000 2.367 128 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 128 F C 2.457 178.120 175.800 -0.228 0.000 1.094 128 F CA 1.291 59.256 58.000 -0.058 0.000 1.409 128 F CB -0.971 37.947 39.000 -0.137 0.000 1.064 128 F HN 0.082 nan 8.300 nan 0.000 0.528 129 H N 0.135 119.113 119.070 -0.153 0.000 2.422 129 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 129 H C 2.082 177.362 175.328 -0.080 0.000 1.098 129 H CA 1.573 57.510 56.048 -0.185 0.000 1.315 129 H CB 0.066 29.758 29.762 -0.116 0.000 1.382 129 H HN 0.154 nan 8.280 nan 0.000 0.523 130 A N -0.633 122.169 122.820 -0.030 0.000 1.911 130 A HA -0.090 4.230 4.320 -0.000 0.000 0.212 130 A C 2.264 179.763 177.584 -0.141 0.000 1.189 130 A CA 1.034 53.023 52.037 -0.081 0.000 0.639 130 A CB -0.776 18.179 19.000 -0.075 0.000 0.839 130 A HN 0.653 nan 8.150 nan 0.000 0.449 131 H N -1.818 117.042 119.070 -0.350 0.000 2.353 131 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 131 H C 1.750 177.048 175.328 -0.050 0.000 1.090 131 H CA 1.741 57.608 56.048 -0.301 0.000 1.327 131 H CB -0.147 29.314 29.762 -0.503 0.000 1.383 131 H HN 0.438 nan 8.280 nan 0.000 0.508 132 F N 1.753 121.594 119.950 -0.182 0.000 2.184 132 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 132 F C 2.655 178.345 175.800 -0.182 0.000 1.076 132 F CA 1.620 59.516 58.000 -0.173 0.000 1.295 132 F CB -0.352 38.531 39.000 -0.195 0.000 1.026 132 F HN 0.184 nan 8.300 nan 0.000 0.494 133 K N 0.317 120.683 120.400 -0.056 0.000 2.002 133 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 133 K C 2.058 178.568 176.600 -0.149 0.000 1.048 133 K CA 1.890 58.121 56.287 -0.093 0.000 0.930 133 K CB -0.458 31.981 32.500 -0.102 0.000 0.714 133 K HN 0.094 nan 8.250 nan 0.000 0.438 134 V N 2.437 122.205 119.914 -0.243 0.000 2.252 134 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 134 V C 2.428 178.347 176.094 -0.290 0.000 1.056 134 V CA 2.057 64.177 62.300 -0.300 0.000 1.022 134 V CB -0.542 30.991 31.823 -0.482 0.000 0.641 134 V HN 0.376 nan 8.190 nan 0.000 0.445 135 K N 0.441 120.622 120.400 -0.366 0.000 2.074 135 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 135 K C 2.281 178.785 176.600 -0.161 0.000 1.048 135 K CA 1.711 57.824 56.287 -0.292 0.000 0.926 135 K CB -1.050 31.198 32.500 -0.420 0.000 0.713 135 K HN 0.581 nan 8.250 nan 0.000 0.444 136 G N 1.297 110.034 108.800 -0.106 0.000 2.440 136 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 136 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 136 G C 1.699 176.665 174.900 0.110 0.000 1.154 136 G CA 0.846 45.990 45.100 0.075 0.000 0.767 136 G HN 0.135 nan 8.290 nan 0.000 0.552 137 V N 0.711 120.588 119.914 -0.062 0.000 2.427 137 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 137 V C 2.683 178.599 176.094 -0.296 0.000 1.051 137 V CA 2.138 64.324 62.300 -0.190 0.000 1.048 137 V CB -0.422 31.250 31.823 -0.251 0.000 0.666 137 V HN 0.494 nan 8.190 nan 0.000 0.456 138 E N 0.545 120.632 120.200 -0.188 0.000 2.031 138 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 138 E C 2.398 179.009 176.600 0.019 0.000 0.994 138 E CA 1.317 57.638 56.400 -0.132 0.000 0.800 138 E CB -0.400 29.246 29.700 -0.091 0.000 0.752 138 E HN 0.574 nan 8.360 nan 0.000 0.447 139 A N 1.827 124.711 122.820 0.107 0.000 1.917 139 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 139 A C 2.421 180.340 177.584 0.558 0.000 1.182 139 A CA 2.019 54.216 52.037 0.267 0.000 0.633 139 A CB -0.828 18.295 19.000 0.205 0.000 0.819 139 A HN 0.311 nan 8.150 nan 0.000 0.448 140 A N -0.496 122.604 122.820 0.466 0.000 1.849 140 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 140 A C 1.965 179.675 177.584 0.209 0.000 1.202 140 A CA 1.837 53.903 52.037 0.048 0.000 0.629 140 A CB -1.311 17.589 19.000 -0.167 0.000 0.834 140 A HN 0.775 nan 8.150 nan 0.000 0.447 141 H N -0.810 118.291 119.070 0.052 0.000 2.319 141 H HA -0.085 4.470 4.556 -0.000 0.000 0.299 141 H C 2.584 177.959 175.328 0.080 0.000 1.092 141 H CA 0.744 56.820 56.048 0.046 0.000 1.302 141 H CB -0.104 29.675 29.762 0.030 0.000 1.373 141 H HN 0.576 nan 8.280 nan 0.000 0.497 142 A N 1.604 124.565 122.820 0.236 0.000 1.873 142 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 142 A C 2.657 180.339 177.584 0.163 0.000 1.193 142 A CA 1.762 53.895 52.037 0.161 0.000 0.629 142 A CB -1.156 17.920 19.000 0.127 0.000 0.826 142 A HN 0.488 nan 8.150 nan 0.000 0.447 143 A N -0.249 122.715 122.820 0.241 0.000 1.884 143 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 143 A C 2.232 179.931 177.584 0.193 0.000 1.197 143 A CA 1.835 54.026 52.037 0.255 0.000 0.637 143 A CB -0.842 18.439 19.000 0.468 0.000 0.827 143 A HN 0.516 nan 8.150 nan 0.000 0.450 144 L N -1.100 120.254 121.223 0.219 0.000 1.955 144 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 144 L C 2.984 179.923 176.870 0.114 0.000 1.072 144 L CA 2.056 57.025 54.840 0.216 0.000 0.755 144 L CB -0.981 41.170 42.059 0.154 0.000 0.888 144 L HN 0.500 nan 8.230 nan 0.000 0.432 145 Q N -0.438 119.414 119.800 0.088 0.000 2.096 145 Q HA -0.294 4.046 4.340 -0.000 0.000 0.208 145 Q C 2.182 178.200 176.000 0.030 0.000 0.993 145 Q CA 2.072 57.906 55.803 0.051 0.000 0.862 145 Q CB -0.410 28.361 28.738 0.055 0.000 0.915 145 Q HN 0.401 nan 8.270 nan 0.000 0.416 146 I N -0.008 120.580 120.570 0.030 0.000 2.133 146 I HA -0.226 3.944 4.170 -0.000 0.000 0.238 146 I C 2.039 178.129 176.117 -0.045 0.000 1.074 146 I CA 1.122 62.421 61.300 -0.001 0.000 1.342 146 I CB -0.408 37.595 38.000 0.005 0.000 1.053 146 I HN -0.025 nan 8.210 nan 0.000 0.404 147 V N 0.114 119.971 119.914 -0.095 0.000 2.282 147 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 147 V C 2.724 178.726 176.094 -0.153 0.000 1.057 147 V CA 2.260 64.418 62.300 -0.236 0.000 1.032 147 V CB -1.386 30.068 31.823 -0.614 0.000 0.645 147 V HN 0.634 nan 8.190 nan 0.000 0.447 148 S N -0.654 115.010 115.700 -0.059 0.000 2.353 148 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 148 S C 2.049 176.642 174.600 -0.012 0.000 1.035 148 S CA 1.807 60.006 58.200 -0.002 0.000 1.025 148 S CB -0.338 62.885 63.200 0.039 0.000 0.902 148 S HN 0.628 nan 8.310 nan 0.000 0.440 149 E N 1.065 121.258 120.200 -0.012 0.000 2.110 149 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 149 E C 2.378 178.966 176.600 -0.019 0.000 0.988 149 E CA 0.805 57.199 56.400 -0.010 0.000 0.804 149 E CB -0.327 29.370 29.700 -0.005 0.000 0.745 149 E HN 0.591 nan 8.360 nan 0.000 0.458 150 R N 0.323 120.803 120.500 -0.034 0.000 2.081 150 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 150 R C 2.559 178.838 176.300 -0.034 0.000 1.131 150 R CA 1.244 57.321 56.100 -0.038 0.000 0.960 150 R CB -0.332 29.934 30.300 -0.056 0.000 0.856 150 R HN 0.012 nan 8.270 nan 0.000 0.436 151 S N 0.807 116.484 115.700 -0.038 0.000 2.351 151 S HA -0.181 4.289 4.470 -0.000 0.000 0.220 151 S C 1.896 176.489 174.600 -0.011 0.000 1.035 151 S CA 1.251 59.437 58.200 -0.024 0.000 1.031 151 S CB -0.270 62.922 63.200 -0.015 0.000 0.928 151 S HN 0.330 nan 8.310 nan 0.000 0.433 152 R N 0.633 121.129 120.500 -0.007 0.000 2.096 152 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 152 R C 2.047 178.344 176.300 -0.005 0.000 1.139 152 R CA 1.559 57.658 56.100 -0.003 0.000 0.952 152 R CB -0.401 29.899 30.300 -0.000 0.000 0.854 152 R HN 0.282 nan 8.270 nan 0.000 0.436 153 I N 1.476 122.041 120.570 -0.009 0.000 2.163 153 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 153 I C 1.271 177.382 176.117 -0.010 0.000 1.085 153 I CA 0.930 62.225 61.300 -0.009 0.000 1.347 153 I CB -1.743 36.250 38.000 -0.012 0.000 1.044 153 I HN 0.172 nan 8.210 nan 0.000 0.408 154 A N 1.125 123.938 122.820 -0.012 0.000 2.587 154 A HA 0.383 4.703 4.320 -0.000 0.000 0.235 154 A C 0.572 178.151 177.584 -0.008 0.000 1.044 154 A CA 0.718 52.748 52.037 -0.011 0.000 0.754 154 A CB -0.163 18.828 19.000 -0.014 0.000 0.968 154 A HN 0.435 nan 8.150 nan 0.000 0.509 155 A N 0.000 122.816 122.820 -0.007 0.000 2.254 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 155 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 155 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 155 A HN 0.000 nan 8.150 nan 0.000 0.486