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 1jc4_1_A DATA FIRST_RESID 3 DATA SEQUENCE NEDLFICIDH VAYACPDADE ASKYYQETFG WHELHREENP EQGVVEIXXA DATA SEQUENCE PAAKLTEHXT QVQVXAPLND ESTVAKWLAK HNGRAGLHHX AWRVDDIDAV DATA SEQUENCE SATLRERGVQ LLYDEPKLGT GGNRINFXHP KSGKGVLIEL TQYPK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.511 175.510 0.001 0.000 1.280 3 N CA 0.000 53.053 53.050 0.005 0.000 0.885 3 N CB 0.000 38.489 38.487 0.003 0.000 1.341 4 E N 0.492 120.692 120.200 0.000 0.000 3.786 4 E HA 0.062 4.411 4.350 -0.002 0.000 0.367 4 E C -2.309 174.283 176.600 -0.013 0.000 1.072 4 E CA -0.718 55.676 56.400 -0.010 0.000 0.852 4 E CB 0.166 29.856 29.700 -0.017 0.000 1.231 4 E HN 0.438 nan 8.360 nan 0.000 0.510 5 D N 3.895 124.285 120.400 -0.016 0.000 2.344 5 D HA 0.198 4.837 4.640 -0.002 0.000 0.253 5 D C 0.974 177.232 176.300 -0.069 0.000 1.255 5 D CA -0.119 53.873 54.000 -0.012 0.000 0.894 5 D CB 1.087 41.886 40.800 -0.001 0.000 1.067 5 D HN 0.471 nan 8.370 nan 0.000 0.492 6 L N 1.667 122.807 121.223 -0.137 0.000 2.341 6 L HA 0.103 4.442 4.340 -0.002 0.000 0.214 6 L C 0.268 176.728 176.870 -0.682 0.000 1.115 6 L CA 0.647 55.221 54.840 -0.443 0.000 0.820 6 L CB -0.029 41.643 42.059 -0.645 0.000 0.944 6 L HN 0.226 nan 8.230 nan 0.000 0.452 7 F N -1.259 118.702 119.950 0.018 0.000 2.507 7 F HA 0.338 4.864 4.527 -0.002 0.000 0.325 7 F C 0.987 176.785 175.800 -0.003 0.000 1.116 7 F CA -0.701 57.308 58.000 0.015 0.000 0.930 7 F CB 1.332 40.307 39.000 -0.041 0.000 1.146 7 F HN -0.241 nan 8.300 nan 0.000 0.447 8 I N 1.338 122.030 120.570 0.203 0.000 2.233 8 I HA -0.093 4.076 4.170 -0.002 0.000 0.243 8 I C 0.647 176.881 176.117 0.195 0.000 1.093 8 I CA 0.921 62.327 61.300 0.177 0.000 1.380 8 I CB 0.043 38.139 38.000 0.160 0.000 1.067 8 I HN 0.763 nan 8.210 nan 0.000 0.413 9 C N -2.004 117.395 119.300 0.165 0.000 3.037 9 C HA 0.350 4.809 4.460 -0.002 0.000 0.335 9 C C -0.648 174.374 174.990 0.054 0.000 1.333 9 C CA -1.718 57.351 59.018 0.084 0.000 1.211 9 C CB 0.093 27.942 27.740 0.182 0.000 1.377 9 C HN 0.093 nan 8.230 nan 0.000 0.451 10 I N 2.084 122.652 120.570 -0.002 0.000 2.436 10 I HA 0.139 4.308 4.170 -0.002 0.000 0.289 10 I C 1.213 177.429 176.117 0.165 0.000 1.083 10 I CA 0.660 62.013 61.300 0.088 0.000 1.372 10 I CB 0.601 38.647 38.000 0.077 0.000 1.408 10 I HN 0.864 nan 8.210 nan 0.000 0.516 11 D N 5.641 126.162 120.400 0.202 0.000 2.084 11 D HA -0.102 4.537 4.640 -0.002 0.000 0.196 11 D C 0.419 176.898 176.300 0.299 0.000 0.985 11 D CA 1.569 55.722 54.000 0.256 0.000 0.826 11 D CB 0.373 41.355 40.800 0.303 0.000 0.978 11 D HN 0.667 nan 8.370 nan 0.000 0.456 12 H N -3.371 115.808 119.070 0.181 0.000 3.003 12 H HA 0.433 4.988 4.556 -0.002 0.000 0.327 12 H C -1.652 173.734 175.328 0.098 0.000 1.353 12 H CA -1.014 55.120 56.048 0.143 0.000 1.142 12 H CB 0.434 30.270 29.762 0.123 0.000 1.864 12 H HN -0.181 nan 8.280 nan 0.000 0.529 13 V N 1.304 121.340 119.914 0.203 0.000 2.357 13 V HA 0.535 4.654 4.120 -0.002 0.000 0.284 13 V C 0.563 176.699 176.094 0.070 0.000 1.018 13 V CA -0.426 61.922 62.300 0.081 0.000 0.841 13 V CB 0.789 32.673 31.823 0.101 0.000 0.991 13 V HN 0.956 nan 8.190 nan 0.000 0.437 14 A N 4.988 127.734 122.820 -0.123 0.000 2.366 14 A HA 0.647 4.966 4.320 -0.002 0.000 0.272 14 A C -1.011 176.545 177.584 -0.047 0.000 1.135 14 A CA -0.147 51.780 52.037 -0.183 0.000 0.804 14 A CB 0.192 18.768 19.000 -0.706 0.000 1.064 14 A HN 0.939 nan 8.150 nan 0.000 0.499 15 Y N 2.327 122.530 120.300 -0.160 0.000 2.338 15 Y HA 0.569 5.119 4.550 -0.001 0.000 0.333 15 Y C -0.090 175.699 175.900 -0.185 0.000 0.968 15 Y CA -0.889 57.125 58.100 -0.143 0.000 1.123 15 Y CB 1.135 39.540 38.460 -0.091 0.000 1.165 15 Y HN 0.881 nan 8.280 nan 0.000 0.452 16 A N 5.115 127.536 122.820 -0.664 0.000 2.309 16 A HA 0.794 5.113 4.320 -0.002 0.000 0.298 16 A C -0.498 176.663 177.584 -0.705 0.000 1.165 16 A CA 0.195 51.852 52.037 -0.632 0.000 0.821 16 A CB -0.286 18.337 19.000 -0.629 0.000 1.102 16 A HN 1.280 nan 8.150 nan 0.000 0.500 17 C N 0.394 119.413 119.300 -0.468 0.000 3.318 17 C HA 0.798 5.257 4.460 -0.002 0.000 0.322 17 C C -2.105 172.800 174.990 -0.141 0.000 1.398 17 C CA -0.759 58.065 59.018 -0.322 0.000 1.339 17 C CB 1.309 28.824 27.740 -0.376 0.000 1.668 17 C HN 0.573 nan 8.230 nan 0.000 0.462 18 P HA 0.075 nan 4.420 nan 0.000 0.224 18 P C -0.234 177.043 177.300 -0.040 0.000 1.157 18 P CA 1.563 64.639 63.100 -0.039 0.000 0.799 18 P CB 0.190 31.879 31.700 -0.018 0.000 0.809 19 D N -0.653 119.722 120.400 -0.042 0.000 2.402 19 D HA 0.394 5.033 4.640 -0.002 0.000 0.252 19 D C 0.846 177.129 176.300 -0.028 0.000 1.294 19 D CA -0.624 53.358 54.000 -0.029 0.000 0.948 19 D CB 1.511 42.301 40.800 -0.016 0.000 1.202 19 D HN -0.157 nan 8.370 nan 0.000 0.561 20 A N 3.526 126.322 122.820 -0.040 0.000 1.902 20 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 20 A C 1.585 179.157 177.584 -0.020 0.000 1.181 20 A CA 1.274 53.287 52.037 -0.040 0.000 0.623 20 A CB -0.054 18.913 19.000 -0.056 0.000 0.818 20 A HN 0.572 nan 8.150 nan 0.000 0.443 21 D N -0.791 119.601 120.400 -0.014 0.000 2.178 21 D HA -0.138 4.501 4.640 -0.002 0.000 0.202 21 D C 1.863 178.176 176.300 0.021 0.000 0.974 21 D CA 1.362 55.361 54.000 -0.001 0.000 0.841 21 D CB -0.190 40.608 40.800 -0.004 0.000 0.953 21 D HN 0.794 nan 8.370 nan 0.000 0.478 22 E N 1.084 121.297 120.200 0.022 0.000 2.072 22 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 22 E C 2.071 178.722 176.600 0.084 0.000 0.982 22 E CA 0.834 57.259 56.400 0.041 0.000 0.803 22 E CB 0.064 29.776 29.700 0.018 0.000 0.755 22 E HN 0.095 nan 8.360 nan 0.000 0.453 23 A N 0.737 123.602 122.820 0.076 0.000 1.908 23 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 23 A C 2.372 180.038 177.584 0.136 0.000 1.181 23 A CA 1.965 54.081 52.037 0.131 0.000 0.627 23 A CB -0.934 18.127 19.000 0.102 0.000 0.818 23 A HN 0.361 nan 8.150 nan 0.000 0.445 24 S N -0.485 115.249 115.700 0.057 0.000 2.348 24 S HA -0.192 4.277 4.470 -0.002 0.000 0.221 24 S C 2.053 176.727 174.600 0.122 0.000 1.033 24 S CA 1.788 60.027 58.200 0.065 0.000 1.010 24 S CB -0.331 62.888 63.200 0.033 0.000 0.891 24 S HN 0.607 nan 8.310 nan 0.000 0.442 25 K N -0.525 119.933 120.400 0.098 0.000 2.044 25 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 25 K C 2.046 178.697 176.600 0.084 0.000 1.049 25 K CA 1.877 58.210 56.287 0.078 0.000 0.927 25 K CB -0.517 32.022 32.500 0.065 0.000 0.713 25 K HN 0.519 nan 8.250 nan 0.000 0.443 26 Y N 0.564 120.864 120.300 -0.000 0.000 2.097 26 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 26 Y C 2.123 177.935 175.900 -0.147 0.000 1.152 26 Y CA 1.533 59.583 58.100 -0.084 0.000 1.136 26 Y CB -0.490 37.936 38.460 -0.057 0.000 0.975 26 Y HN 0.026 nan 8.280 nan 0.000 0.498 27 Y N 0.949 121.159 120.300 -0.149 0.000 2.165 27 Y HA -0.317 4.232 4.550 -0.002 0.000 0.286 27 Y C 2.600 178.444 175.900 -0.094 0.000 1.155 27 Y CA 2.119 60.133 58.100 -0.144 0.000 1.164 27 Y CB -0.737 37.747 38.460 0.040 0.000 0.978 27 Y HN 0.316 nan 8.280 nan 0.000 0.513 28 Q N -0.425 119.433 119.800 0.096 0.000 1.990 28 Q HA -0.202 4.137 4.340 -0.002 0.000 0.200 28 Q C 2.152 178.101 176.000 -0.086 0.000 0.980 28 Q CA 1.796 57.607 55.803 0.014 0.000 0.832 28 Q CB -0.273 28.477 28.738 0.019 0.000 0.897 28 Q HN 0.544 nan 8.270 nan 0.000 0.427 29 E N -0.315 119.805 120.200 -0.134 0.000 2.072 29 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 29 E C 1.890 178.327 176.600 -0.272 0.000 0.985 29 E CA 1.492 57.792 56.400 -0.166 0.000 0.801 29 E CB 0.180 29.801 29.700 -0.132 0.000 0.750 29 E HN 0.294 nan 8.360 nan 0.000 0.452 30 T N -0.014 114.212 114.554 -0.547 0.000 2.939 30 T HA 0.010 4.359 4.350 -0.002 0.000 0.254 30 T C 1.136 175.553 174.700 -0.472 0.000 1.041 30 T CA 0.581 62.248 62.100 -0.721 0.000 1.142 30 T CB -0.039 67.904 68.868 -1.541 0.000 0.874 30 T HN 0.040 nan 8.240 nan 0.000 0.452 31 F N 0.840 120.581 119.950 -0.347 0.000 2.746 31 F HA 0.437 4.963 4.527 -0.002 0.000 0.297 31 F C 2.008 177.843 175.800 0.058 0.000 1.113 31 F CA -0.577 57.306 58.000 -0.195 0.000 1.367 31 F CB -0.745 37.973 39.000 -0.469 0.000 1.111 31 F HN 0.314 nan 8.300 nan 0.000 0.590 32 G N -0.737 108.152 108.800 0.148 0.000 2.143 32 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.248 32 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.248 32 G C 0.052 174.993 174.900 0.069 0.000 0.991 32 G CA -0.206 44.936 45.100 0.071 0.000 0.689 32 G HN 0.183 nan 8.290 nan 0.000 0.522 33 W N 0.348 121.597 121.300 -0.084 0.000 2.089 33 W HA 0.712 5.371 4.660 -0.001 0.000 0.362 33 W C 1.041 177.420 176.519 -0.233 0.000 1.362 33 W CA -0.197 57.147 57.345 -0.002 0.000 1.460 33 W CB 0.473 30.084 29.460 0.253 0.000 1.204 33 W HN 0.182 nan 8.180 nan 0.000 0.657 34 H N 0.579 119.840 119.070 0.318 0.000 2.637 34 H HA 0.171 4.726 4.556 -0.001 0.000 0.363 34 H C -1.063 174.386 175.328 0.201 0.000 1.131 34 H CA -0.907 55.259 56.048 0.196 0.000 1.183 34 H CB 2.009 31.827 29.762 0.094 0.000 1.637 34 H HN 0.346 nan 8.280 nan 0.000 0.531 35 E N 3.230 123.580 120.200 0.250 0.000 2.152 35 E HA 0.117 4.466 4.350 -0.002 0.000 0.285 35 E C 0.198 176.897 176.600 0.164 0.000 1.043 35 E CA -0.241 56.266 56.400 0.178 0.000 0.839 35 E CB 0.570 30.338 29.700 0.114 0.000 1.069 35 E HN 0.551 nan 8.360 nan 0.000 0.399 36 L N 3.628 124.950 121.223 0.165 0.000 2.513 36 L HA 0.223 4.562 4.340 -0.002 0.000 0.222 36 L C 0.337 177.327 176.870 0.199 0.000 1.096 36 L CA -0.023 54.908 54.840 0.153 0.000 0.857 36 L CB 0.145 42.287 42.059 0.138 0.000 1.026 36 L HN 0.583 nan 8.230 nan 0.000 0.469 37 H N -0.213 118.891 119.070 0.056 0.000 3.121 37 H HA 0.465 5.020 4.556 -0.001 0.000 0.337 37 H C -1.306 174.036 175.328 0.023 0.000 1.198 37 H CA -0.907 55.163 56.048 0.037 0.000 1.274 37 H CB 1.437 31.219 29.762 0.034 0.000 1.954 37 H HN -0.075 nan 8.280 nan 0.000 0.531 38 R N 3.696 123.784 120.500 -0.687 0.000 2.538 38 R HA 0.445 4.784 4.340 -0.002 0.000 0.292 38 R C -1.421 174.503 176.300 -0.627 0.000 1.008 38 R CA -0.585 55.214 56.100 -0.502 0.000 0.896 38 R CB 1.505 31.680 30.300 -0.208 0.000 1.187 38 R HN 0.779 nan 8.270 nan 0.000 0.440 39 E N 2.427 122.367 120.200 -0.434 0.000 2.293 39 E HA 0.197 4.546 4.350 -0.002 0.000 0.270 39 E C -1.706 174.840 176.600 -0.090 0.000 0.879 39 E CA -0.636 55.646 56.400 -0.197 0.000 0.756 39 E CB 2.094 31.791 29.700 -0.005 0.000 1.208 39 E HN 0.563 nan 8.360 nan 0.000 0.428 40 E N 3.123 123.293 120.200 -0.050 0.000 2.165 40 E HA 0.209 4.558 4.350 -0.002 0.000 0.266 40 E C -1.224 175.367 176.600 -0.015 0.000 0.889 40 E CA -0.646 55.733 56.400 -0.034 0.000 0.756 40 E CB 0.928 30.608 29.700 -0.033 0.000 1.131 40 E HN 0.309 nan 8.360 nan 0.000 0.411 41 N N 6.115 124.807 118.700 -0.012 0.000 2.817 41 N HA 0.201 4.940 4.740 -0.002 0.000 0.234 41 N C -2.169 173.336 175.510 -0.007 0.000 1.066 41 N CA -2.098 50.949 53.050 -0.005 0.000 0.926 41 N CB 1.306 39.793 38.487 -0.000 0.000 1.176 41 N HN 0.355 nan 8.380 nan 0.000 0.506 42 P HA -0.171 nan 4.420 nan 0.000 0.214 42 P C 1.075 178.372 177.300 -0.005 0.000 1.163 42 P CA 1.187 64.283 63.100 -0.006 0.000 0.889 42 P CB 0.395 32.092 31.700 -0.005 0.000 0.790 43 E N -0.652 119.546 120.200 -0.004 0.000 2.160 43 E HA -0.282 4.067 4.350 -0.002 0.000 0.195 43 E C 2.016 178.614 176.600 -0.003 0.000 0.991 43 E CA 1.105 57.503 56.400 -0.004 0.000 0.810 43 E CB -0.126 29.572 29.700 -0.005 0.000 0.742 43 E HN 0.086 nan 8.360 nan 0.000 0.466 44 Q N -0.783 119.014 119.800 -0.004 0.000 2.376 44 Q HA 0.112 4.451 4.340 -0.002 0.000 0.206 44 Q C 0.884 176.881 176.000 -0.006 0.000 0.921 44 Q CA 0.970 56.770 55.803 -0.004 0.000 0.911 44 Q CB 0.666 29.403 28.738 -0.003 0.000 1.032 44 Q HN 0.386 nan 8.270 nan 0.000 0.510 45 G N -0.330 108.465 108.800 -0.008 0.000 2.198 45 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.257 45 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.257 45 G C -0.477 174.412 174.900 -0.017 0.000 1.042 45 G CA 0.327 45.421 45.100 -0.010 0.000 0.791 45 G HN 0.236 nan 8.290 nan 0.000 0.502 46 V N -0.955 118.946 119.914 -0.022 0.000 2.925 46 V HA 0.801 4.920 4.120 -0.002 0.000 0.311 46 V C -0.160 175.913 176.094 -0.036 0.000 1.104 46 V CA -0.539 61.740 62.300 -0.035 0.000 0.954 46 V CB 2.207 34.005 31.823 -0.042 0.000 1.022 46 V HN 0.815 nan 8.190 nan 0.000 0.427 47 V N 3.142 123.027 119.914 -0.048 0.000 2.540 47 V HA 0.703 4.822 4.120 -0.002 0.000 0.302 47 V C -0.736 175.319 176.094 -0.065 0.000 1.035 47 V CA -0.000 62.268 62.300 -0.053 0.000 0.873 47 V CB 1.873 33.664 31.823 -0.052 0.000 0.992 47 V HN 1.036 nan 8.190 nan 0.000 0.428 48 E N 6.337 126.497 120.200 -0.067 0.000 2.256 48 E HA 0.629 4.978 4.350 -0.002 0.000 0.268 48 E C -1.100 175.449 176.600 -0.085 0.000 0.877 48 E CA -0.520 55.841 56.400 -0.065 0.000 0.757 48 E CB 2.657 32.336 29.700 -0.035 0.000 1.183 48 E HN 0.669 nan 8.360 nan 0.000 0.418 53 P HA 0.201 nan 4.420 nan 0.000 0.237 53 P C 0.491 177.569 177.300 -0.369 0.000 1.178 53 P CA 1.561 63.892 63.100 -1.282 0.000 0.766 53 P CB 0.325 31.304 31.700 -1.202 0.000 0.876 54 A N -0.868 121.832 122.820 -0.200 0.000 2.527 54 A HA 0.672 4.991 4.320 -0.002 0.000 0.293 54 A C 1.231 178.597 177.584 -0.364 0.000 1.117 54 A CA -0.037 51.889 52.037 -0.184 0.000 0.723 54 A CB 0.973 19.864 19.000 -0.181 0.000 1.313 54 A HN -0.079 nan 8.150 nan 0.000 0.411 55 A N 0.220 122.636 122.820 -0.674 0.000 1.969 55 A HA 0.148 4.467 4.320 -0.002 0.000 0.218 55 A C 0.871 178.308 177.584 -0.244 0.000 1.169 55 A CA 1.270 52.942 52.037 -0.608 0.000 0.635 55 A CB -0.204 18.489 19.000 -0.511 0.000 0.810 55 A HN 0.617 nan 8.150 nan 0.000 0.445 56 K N 0.035 120.321 120.400 -0.190 0.000 2.376 56 K HA 0.587 4.906 4.320 -0.002 0.000 0.257 56 K C -1.171 175.368 176.600 -0.103 0.000 0.939 56 K CA -0.486 55.731 56.287 -0.117 0.000 0.809 56 K CB 2.099 34.539 32.500 -0.099 0.000 1.121 56 K HN 0.190 nan 8.250 nan 0.000 0.425 57 L N 2.571 123.745 121.223 -0.082 0.000 2.456 57 L HA 0.129 4.468 4.340 -0.002 0.000 0.272 57 L C 0.943 177.763 176.870 -0.083 0.000 1.189 57 L CA 0.058 54.852 54.840 -0.077 0.000 0.846 57 L CB 0.466 42.483 42.059 -0.071 0.000 1.111 57 L HN 0.777 nan 8.230 nan 0.000 0.475 58 T N -2.279 112.230 114.554 -0.074 0.000 2.912 58 T HA 0.163 4.512 4.350 -0.002 0.000 0.280 58 T C 0.923 175.565 174.700 -0.096 0.000 0.989 58 T CA -0.863 61.197 62.100 -0.067 0.000 0.995 58 T CB 1.809 70.656 68.868 -0.034 0.000 1.077 58 T HN 0.560 nan 8.240 nan 0.000 0.531 59 E N 0.822 120.944 120.200 -0.129 0.000 2.113 59 E HA -0.214 4.135 4.350 -0.002 0.000 0.210 59 E C 0.240 176.581 176.600 -0.432 0.000 1.040 59 E CA 1.910 58.125 56.400 -0.309 0.000 0.847 59 E CB -0.186 29.294 29.700 -0.368 0.000 0.755 59 E HN 0.773 nan 8.360 nan 0.000 0.459 63 Q N 0.625 120.575 119.800 0.252 0.000 2.252 63 Q HA 0.832 5.171 4.340 -0.002 0.000 0.256 63 Q C -0.802 175.415 176.000 0.362 0.000 1.020 63 Q CA -1.133 54.851 55.803 0.302 0.000 0.913 63 Q CB 2.043 30.929 28.738 0.246 0.000 1.286 63 Q HN 0.393 nan 8.270 nan 0.000 0.480 64 V N 1.443 121.598 119.914 0.402 0.000 2.370 64 V HA 0.192 4.311 4.120 -0.002 0.000 0.283 64 V C -0.649 175.518 176.094 0.121 0.000 1.023 64 V CA -0.481 61.969 62.300 0.251 0.000 0.857 64 V CB 1.370 33.289 31.823 0.161 0.000 0.985 64 V HN 0.623 nan 8.190 nan 0.000 0.443 65 Q N 4.576 124.423 119.800 0.080 0.000 2.340 65 Q HA 0.576 4.915 4.340 -0.002 0.000 0.259 65 Q C -0.971 175.021 176.000 -0.012 0.000 0.964 65 Q CA -0.340 55.454 55.803 -0.016 0.000 0.900 65 Q CB 1.668 30.329 28.738 -0.128 0.000 1.228 65 Q HN 0.604 nan 8.270 nan 0.000 0.449 69 P HA 0.440 nan 4.420 nan 0.000 0.278 69 P C -0.064 177.223 177.300 -0.022 0.000 1.238 69 P CA -0.166 62.918 63.100 -0.026 0.000 0.794 69 P CB 1.103 32.800 31.700 -0.006 0.000 0.955 70 L N 1.337 122.550 121.223 -0.017 0.000 2.701 70 L HA 0.177 4.516 4.340 -0.002 0.000 0.238 70 L C 0.388 177.253 176.870 -0.008 0.000 1.106 70 L CA 0.329 55.160 54.840 -0.014 0.000 0.898 70 L CB -0.110 41.940 42.059 -0.016 0.000 1.188 70 L HN 0.551 nan 8.230 nan 0.000 0.508 71 N N -3.952 114.745 118.700 -0.004 0.000 2.961 71 N HA 0.074 4.813 4.740 -0.002 0.000 0.245 71 N C -0.501 175.012 175.510 0.005 0.000 1.404 71 N CA -0.647 52.403 53.050 0.000 0.000 0.880 71 N CB 0.335 38.822 38.487 -0.000 0.000 1.461 71 N HN -0.296 nan 8.380 nan 0.000 0.510 72 D N -0.257 120.148 120.400 0.008 0.000 2.309 72 D HA -0.080 4.559 4.640 -0.002 0.000 0.212 72 D C 0.429 176.739 176.300 0.017 0.000 0.968 72 D CA 0.969 54.976 54.000 0.013 0.000 0.882 72 D CB 0.144 40.950 40.800 0.010 0.000 0.918 72 D HN 0.531 nan 8.370 nan 0.000 0.503 73 E N 0.497 120.705 120.200 0.013 0.000 2.442 73 E HA -0.006 4.343 4.350 -0.002 0.000 0.195 73 E C 0.918 177.529 176.600 0.018 0.000 1.030 73 E CA 0.010 56.419 56.400 0.015 0.000 0.869 73 E CB -0.099 29.607 29.700 0.010 0.000 0.857 73 E HN 0.239 nan 8.360 nan 0.000 0.505 74 S N 0.002 115.711 115.700 0.015 0.000 2.580 74 S HA 0.056 4.525 4.470 -0.002 0.000 0.266 74 S C 1.330 175.947 174.600 0.028 0.000 1.354 74 S CA 0.024 58.231 58.200 0.012 0.000 1.008 74 S CB 1.072 64.272 63.200 -0.000 0.000 0.898 74 S HN -0.030 nan 8.310 nan 0.000 0.555 75 T N 1.428 115.994 114.554 0.020 0.000 2.746 75 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 75 T C 1.874 176.630 174.700 0.094 0.000 1.039 75 T CA 1.359 63.488 62.100 0.048 0.000 1.142 75 T CB -0.519 68.353 68.868 0.007 0.000 0.866 75 T HN 0.485 nan 8.240 nan 0.000 0.444 76 V N 1.854 121.778 119.914 0.016 0.000 2.343 76 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 76 V C 2.924 179.104 176.094 0.144 0.000 1.051 76 V CA 1.661 63.973 62.300 0.020 0.000 1.036 76 V CB -1.306 30.461 31.823 -0.094 0.000 0.654 76 V HN 0.537 nan 8.190 nan 0.000 0.451 77 A N 0.027 122.900 122.820 0.089 0.000 1.877 77 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 77 A C 2.298 179.957 177.584 0.125 0.000 1.186 77 A CA 2.073 54.164 52.037 0.090 0.000 0.620 77 A CB -0.467 18.562 19.000 0.048 0.000 0.822 77 A HN 0.552 nan 8.150 nan 0.000 0.443 78 K N -1.942 118.534 120.400 0.126 0.000 2.097 78 K HA -0.211 4.108 4.320 -0.002 0.000 0.206 78 K C 1.803 178.511 176.600 0.179 0.000 1.049 78 K CA 1.588 57.946 56.287 0.118 0.000 0.933 78 K CB -0.260 32.300 32.500 0.101 0.000 0.717 78 K HN 0.729 nan 8.250 nan 0.000 0.442 79 W N 1.650 123.002 121.300 0.087 0.000 2.379 79 W HA -0.122 4.537 4.660 -0.002 0.000 0.307 79 W C 1.527 178.157 176.519 0.185 0.000 1.200 79 W CA 1.160 58.601 57.345 0.161 0.000 1.297 79 W CB -0.195 29.391 29.460 0.210 0.000 1.140 79 W HN -0.092 nan 8.180 nan 0.000 0.507 80 L N 0.520 121.998 121.223 0.426 0.000 2.042 80 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 80 L C 2.694 179.594 176.870 0.050 0.000 1.076 80 L CA 1.486 56.467 54.840 0.236 0.000 0.749 80 L CB -1.303 40.881 42.059 0.209 0.000 0.893 80 L HN 0.125 nan 8.230 nan 0.000 0.432 81 A N -0.353 122.494 122.820 0.046 0.000 1.933 81 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 81 A C 2.236 179.774 177.584 -0.076 0.000 1.175 81 A CA 1.337 53.369 52.037 -0.008 0.000 0.628 81 A CB -0.261 18.742 19.000 0.005 0.000 0.814 81 A HN 0.208 nan 8.150 nan 0.000 0.444 82 K N -0.422 119.905 120.400 -0.122 0.000 2.280 82 K HA -0.117 4.202 4.320 -0.002 0.000 0.202 82 K C 0.500 176.825 176.600 -0.459 0.000 1.047 82 K CA 1.239 57.365 56.287 -0.268 0.000 0.942 82 K CB -0.390 31.919 32.500 -0.318 0.000 0.739 82 K HN 0.722 nan 8.250 nan 0.000 0.457 83 H N -0.148 118.677 119.070 -0.409 0.000 2.487 83 H HA 0.186 4.741 4.556 -0.002 0.000 0.290 83 H C -0.501 174.707 175.328 -0.200 0.000 1.081 83 H CA -0.534 55.290 56.048 -0.373 0.000 1.116 83 H CB -0.122 29.276 29.762 -0.608 0.000 1.560 83 H HN 0.088 nan 8.280 nan 0.000 0.548 84 N N 0.806 119.460 118.700 -0.078 0.000 2.705 84 N HA -0.206 4.533 4.740 -0.002 0.000 0.255 84 N C 1.190 176.696 175.510 -0.007 0.000 1.008 84 N CA 1.110 54.135 53.050 -0.041 0.000 0.742 84 N CB -1.077 37.382 38.487 -0.046 0.000 0.906 84 N HN 0.775 nan 8.380 nan 0.000 0.541 85 G N -0.745 108.061 108.800 0.010 0.000 2.184 85 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.264 85 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.264 85 G C 0.176 175.105 174.900 0.048 0.000 0.975 85 G CA 0.391 45.510 45.100 0.030 0.000 0.642 85 G HN 0.683 nan 8.290 nan 0.000 0.536 86 R N 0.830 121.361 120.500 0.052 0.000 2.291 86 R HA 0.570 4.909 4.340 -0.002 0.000 0.333 86 R C 0.785 177.166 176.300 0.136 0.000 1.082 86 R CA 0.343 56.489 56.100 0.076 0.000 0.948 86 R CB -0.091 30.253 30.300 0.074 0.000 1.009 86 R HN 0.533 nan 8.270 nan 0.000 0.460 87 A N 3.278 126.180 122.820 0.136 0.000 2.388 87 A HA 0.596 4.915 4.320 -0.002 0.000 0.257 87 A C 0.289 178.005 177.584 0.220 0.000 1.095 87 A CA 0.425 52.538 52.037 0.127 0.000 0.791 87 A CB 1.006 20.002 19.000 -0.007 0.000 1.029 87 A HN 0.940 nan 8.150 nan 0.000 0.489 88 G N -0.028 108.891 108.800 0.198 0.000 2.427 88 G HA2 0.452 4.411 3.960 -0.002 0.000 0.306 88 G HA3 0.452 4.411 3.960 -0.002 0.000 0.306 88 G C -1.062 173.988 174.900 0.251 0.000 1.280 88 G CA -1.027 44.281 45.100 0.346 0.000 0.837 88 G HN 0.748 nan 8.290 nan 0.000 0.482 89 L N 1.254 122.628 121.223 0.252 0.000 2.499 89 L HA 0.204 4.543 4.340 -0.002 0.000 0.273 89 L C 1.522 178.391 176.870 -0.002 0.000 1.195 89 L CA -0.430 54.495 54.840 0.142 0.000 0.882 89 L CB 0.792 42.927 42.059 0.126 0.000 1.133 89 L HN 0.767 nan 8.230 nan 0.000 0.483 90 H N 3.442 122.368 119.070 -0.241 0.000 2.430 90 H HA 0.152 4.706 4.556 -0.002 0.000 0.297 90 H C 0.003 175.315 175.328 -0.026 0.000 1.016 90 H CA 0.624 56.437 56.048 -0.390 0.000 1.294 90 H CB 0.825 30.234 29.762 -0.589 0.000 1.465 90 H HN 0.805 nan 8.280 nan 0.000 0.547 94 W N 2.114 123.337 121.300 -0.128 0.000 2.475 94 W HA 0.605 5.264 4.660 -0.001 0.000 0.317 94 W C 0.641 177.244 176.519 0.140 0.000 1.046 94 W CA -1.092 56.235 57.345 -0.030 0.000 1.215 94 W CB 1.234 30.550 29.460 -0.240 0.000 1.335 94 W HN 0.840 nan 8.180 nan 0.000 0.471 95 R N 2.606 123.336 120.500 0.383 0.000 2.438 95 R HA 0.424 4.763 4.340 -0.002 0.000 0.287 95 R C -0.426 176.068 176.300 0.322 0.000 1.077 95 R CA -0.059 56.233 56.100 0.319 0.000 1.034 95 R CB 0.736 31.223 30.300 0.310 0.000 0.993 95 R HN 0.390 nan 8.270 nan 0.000 0.459 96 V N 0.549 120.593 119.914 0.216 0.000 2.914 96 V HA 0.257 4.376 4.120 -0.002 0.000 0.314 96 V C 0.419 176.555 176.094 0.070 0.000 1.084 96 V CA -0.824 61.536 62.300 0.100 0.000 0.963 96 V CB 2.013 33.851 31.823 0.024 0.000 1.025 96 V HN 0.846 nan 8.190 nan 0.000 0.432 97 D N 0.803 121.215 120.400 0.020 0.000 2.137 97 D HA -0.067 4.572 4.640 -0.002 0.000 0.202 97 D C -0.099 176.208 176.300 0.012 0.000 0.970 97 D CA 1.383 55.397 54.000 0.023 0.000 0.837 97 D CB 0.544 41.345 40.800 0.003 0.000 0.981 97 D HN 0.812 nan 8.370 nan 0.000 0.475 98 D N 0.026 120.418 120.400 -0.014 0.000 2.389 98 D HA 0.079 4.718 4.640 -0.002 0.000 0.256 98 D C 1.604 177.890 176.300 -0.023 0.000 1.239 98 D CA -0.484 53.508 54.000 -0.014 0.000 0.925 98 D CB 0.937 41.725 40.800 -0.021 0.000 1.145 98 D HN 0.057 nan 8.370 nan 0.000 0.542 99 I N 1.254 121.820 120.570 -0.007 0.000 2.208 99 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 99 I C 1.429 177.542 176.117 -0.006 0.000 1.097 99 I CA 1.261 62.558 61.300 -0.005 0.000 1.363 99 I CB -0.318 37.685 38.000 0.004 0.000 1.051 99 I HN 0.125 nan 8.210 nan 0.000 0.413 100 D N 1.717 122.115 120.400 -0.004 0.000 2.084 100 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 100 D C 2.357 178.652 176.300 -0.008 0.000 0.990 100 D CA 2.070 56.069 54.000 -0.001 0.000 0.826 100 D CB -0.345 40.456 40.800 0.000 0.000 0.971 100 D HN 0.526 nan 8.370 nan 0.000 0.453 101 A N 1.105 123.914 122.820 -0.018 0.000 1.865 101 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 101 A C 2.646 180.207 177.584 -0.038 0.000 1.191 101 A CA 1.709 53.731 52.037 -0.025 0.000 0.623 101 A CB -0.970 18.011 19.000 -0.031 0.000 0.826 101 A HN 0.141 nan 8.150 nan 0.000 0.444 102 V N -0.019 119.858 119.914 -0.063 0.000 2.287 102 V HA -0.251 3.868 4.120 -0.002 0.000 0.248 102 V C 2.800 178.872 176.094 -0.038 0.000 1.053 102 V CA 2.397 64.638 62.300 -0.097 0.000 1.027 102 V CB -0.983 30.731 31.823 -0.183 0.000 0.646 102 V HN 0.570 nan 8.190 nan 0.000 0.447 103 S N 0.157 115.850 115.700 -0.012 0.000 2.370 103 S HA -0.227 4.242 4.470 -0.002 0.000 0.226 103 S C 2.209 176.818 174.600 0.015 0.000 1.033 103 S CA 1.536 59.744 58.200 0.014 0.000 1.011 103 S CB -0.545 62.666 63.200 0.018 0.000 0.852 103 S HN 0.676 nan 8.310 nan 0.000 0.457 104 A N 1.228 124.052 122.820 0.006 0.000 1.902 104 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 104 A C 2.350 179.940 177.584 0.011 0.000 1.181 104 A CA 2.048 54.091 52.037 0.009 0.000 0.623 104 A CB -1.345 17.657 19.000 0.004 0.000 0.818 104 A HN 0.483 nan 8.150 nan 0.000 0.443 105 T N 0.659 115.215 114.554 0.003 0.000 2.708 105 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 105 T C 1.819 176.537 174.700 0.030 0.000 1.037 105 T CA 1.526 63.631 62.100 0.008 0.000 1.146 105 T CB -0.427 68.434 68.868 -0.012 0.000 0.865 105 T HN 0.371 nan 8.240 nan 0.000 0.435 106 L N 0.390 121.638 121.223 0.042 0.000 2.046 106 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 106 L C 3.016 179.920 176.870 0.056 0.000 1.077 106 L CA 1.144 56.026 54.840 0.071 0.000 0.747 106 L CB -0.507 41.608 42.059 0.094 0.000 0.896 106 L HN 0.096 nan 8.230 nan 0.000 0.432 107 R N 0.563 121.088 120.500 0.042 0.000 2.091 107 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 107 R C 2.064 178.386 176.300 0.036 0.000 1.136 107 R CA 1.464 57.587 56.100 0.038 0.000 0.959 107 R CB -0.578 29.741 30.300 0.031 0.000 0.856 107 R HN 0.555 nan 8.270 nan 0.000 0.437 108 E N 0.229 120.448 120.200 0.032 0.000 2.077 108 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 108 E C 1.915 178.536 176.600 0.034 0.000 0.989 108 E CA 0.686 57.103 56.400 0.029 0.000 0.800 108 E CB -0.075 29.639 29.700 0.024 0.000 0.746 108 E HN 0.136 nan 8.360 nan 0.000 0.452 109 R N -0.283 120.242 120.500 0.043 0.000 2.285 109 R HA -0.020 4.319 4.340 -0.002 0.000 0.213 109 R C 1.368 177.698 176.300 0.049 0.000 1.068 109 R CA 0.958 57.088 56.100 0.050 0.000 1.004 109 R CB -0.179 30.160 30.300 0.066 0.000 0.873 109 R HN 0.403 nan 8.270 nan 0.000 0.467 110 G N 0.020 108.849 108.800 0.047 0.000 2.134 110 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.209 110 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.209 110 G C -0.025 174.908 174.900 0.056 0.000 0.993 110 G CA 0.001 45.129 45.100 0.046 0.000 0.669 110 G HN 0.135 nan 8.290 nan 0.000 0.519 111 V N 1.238 121.188 119.914 0.061 0.000 2.546 111 V HA 0.481 4.600 4.120 -0.002 0.000 0.284 111 V C 0.544 176.676 176.094 0.063 0.000 1.050 111 V CA -0.179 62.161 62.300 0.065 0.000 0.981 111 V CB 1.602 33.467 31.823 0.071 0.000 0.990 111 V HN 0.426 nan 8.190 nan 0.000 0.474 112 Q N 4.316 124.168 119.800 0.086 0.000 2.282 112 Q HA 0.624 4.963 4.340 -0.002 0.000 0.260 112 Q C -1.101 174.850 176.000 -0.080 0.000 0.964 112 Q CA -0.541 55.320 55.803 0.097 0.000 0.880 112 Q CB 2.355 31.285 28.738 0.320 0.000 1.286 112 Q HN 0.578 nan 8.270 nan 0.000 0.445 113 L N 2.283 123.427 121.223 -0.132 0.000 2.344 113 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 113 L C 1.197 177.822 176.870 -0.408 0.000 1.035 113 L CA -0.420 54.282 54.840 -0.230 0.000 0.807 113 L CB 0.930 42.941 42.059 -0.080 0.000 1.237 113 L HN 0.649 nan 8.230 nan 0.000 0.442 114 L N 1.041 121.972 121.223 -0.486 0.000 2.093 114 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 114 L C -0.362 176.210 176.870 -0.497 0.000 1.085 114 L CA 1.265 55.732 54.840 -0.621 0.000 0.755 114 L CB 0.183 41.757 42.059 -0.809 0.000 0.904 114 L HN 0.435 nan 8.230 nan 0.000 0.435 115 Y N -1.135 119.159 120.300 -0.010 0.000 2.468 115 Y HA 0.222 4.770 4.550 -0.002 0.000 0.342 115 Y C 0.881 176.785 175.900 0.007 0.000 1.021 115 Y CA -1.542 56.566 58.100 0.012 0.000 1.079 115 Y CB 0.794 39.274 38.460 0.033 0.000 1.226 115 Y HN -0.120 nan 8.280 nan 0.000 0.460 116 D N 0.485 120.991 120.400 0.176 0.000 2.183 116 D HA -0.058 4.581 4.640 -0.002 0.000 0.203 116 D C -0.136 176.219 176.300 0.091 0.000 0.969 116 D CA 1.399 55.459 54.000 0.100 0.000 0.842 116 D CB 0.552 41.398 40.800 0.076 0.000 0.957 116 D HN 0.521 nan 8.370 nan 0.000 0.484 117 E N 0.464 120.727 120.200 0.105 0.000 2.248 117 E HA 0.378 4.727 4.350 -0.002 0.000 0.267 117 E C -2.467 174.169 176.600 0.060 0.000 0.877 117 E CA -2.181 54.256 56.400 0.062 0.000 0.759 117 E CB 2.145 31.860 29.700 0.026 0.000 1.182 117 E HN -0.119 nan 8.360 nan 0.000 0.418 118 P HA 0.004 nan 4.420 nan 0.000 0.268 118 P C -0.373 176.896 177.300 -0.051 0.000 1.208 118 P CA 0.260 63.378 63.100 0.029 0.000 0.777 118 P CB 0.537 32.247 31.700 0.017 0.000 0.875 119 K N 1.702 122.045 120.400 -0.094 0.000 2.395 119 K HA 0.534 4.853 4.320 -0.002 0.000 0.245 119 K C -0.884 175.668 176.600 -0.080 0.000 1.017 119 K CA -1.157 55.044 56.287 -0.144 0.000 0.852 119 K CB 1.143 33.455 32.500 -0.314 0.000 1.311 119 K HN 0.300 nan 8.250 nan 0.000 0.452 120 L N 1.924 123.104 121.223 -0.071 0.000 2.418 120 L HA 0.284 4.623 4.340 -0.002 0.000 0.274 120 L C 0.134 176.987 176.870 -0.028 0.000 1.135 120 L CA 0.131 54.944 54.840 -0.046 0.000 0.870 120 L CB 0.403 42.439 42.059 -0.038 0.000 1.154 120 L HN 0.928 nan 8.230 nan 0.000 0.462 121 G N 2.288 111.074 108.800 -0.025 0.000 2.736 121 G HA2 0.310 4.269 3.960 -0.002 0.000 0.229 121 G HA3 0.310 4.269 3.960 -0.002 0.000 0.229 121 G C -0.489 174.405 174.900 -0.009 0.000 1.380 121 G CA -0.024 45.077 45.100 0.002 0.000 1.040 121 G HN 0.636 nan 8.290 nan 0.000 0.568 122 T N -0.931 113.621 114.554 -0.003 0.000 2.765 122 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 122 T C 0.999 175.656 174.700 -0.071 0.000 0.946 122 T CA 0.617 62.721 62.100 0.007 0.000 1.185 122 T CB -0.022 68.864 68.868 0.030 0.000 0.887 122 T HN 2.237 nan 8.240 nan 0.000 0.532 123 G N 2.918 111.687 108.800 -0.051 0.000 2.508 123 G HA2 0.055 4.014 3.960 -0.002 0.000 0.220 123 G HA3 0.055 4.014 3.960 -0.002 0.000 0.220 123 G C 0.510 175.372 174.900 -0.063 0.000 1.287 123 G CA -0.209 44.833 45.100 -0.096 0.000 0.916 123 G HN 1.425 nan 8.290 nan 0.000 0.574 124 G N 0.049 108.813 108.800 -0.060 0.000 3.314 124 G HA2 0.393 4.352 3.960 -0.002 0.000 0.238 124 G HA3 0.393 4.352 3.960 -0.002 0.000 0.238 124 G C 0.365 175.228 174.900 -0.062 0.000 1.184 124 G CA 0.531 45.607 45.100 -0.041 0.000 0.806 124 G HN 0.642 nan 8.290 nan 0.000 0.536 125 N N 1.121 119.752 118.700 -0.115 0.000 2.520 125 N HA 0.293 5.032 4.740 -0.002 0.000 0.273 125 N C 0.197 175.649 175.510 -0.097 0.000 1.155 125 N CA 0.054 53.008 53.050 -0.159 0.000 0.967 125 N CB 0.780 39.092 38.487 -0.293 0.000 1.092 125 N HN 0.178 nan 8.380 nan 0.000 0.457 126 R N 2.148 122.602 120.500 -0.076 0.000 2.297 126 R HA 0.544 4.883 4.340 -0.002 0.000 0.308 126 R C 0.045 176.313 176.300 -0.053 0.000 1.029 126 R CA -0.480 55.590 56.100 -0.048 0.000 0.929 126 R CB 0.527 30.810 30.300 -0.028 0.000 1.046 126 R HN 0.639 nan 8.270 nan 0.000 0.461 127 I N -1.450 119.098 120.570 -0.036 0.000 3.174 127 I HA 0.631 4.800 4.170 -0.002 0.000 0.313 127 I C -1.037 175.100 176.117 0.033 0.000 1.155 127 I CA -1.038 60.228 61.300 -0.057 0.000 0.977 127 I CB 2.816 40.759 38.000 -0.094 0.000 1.248 127 I HN 0.437 nan 8.210 nan 0.000 0.453 128 N N 0.942 119.600 118.700 -0.069 0.000 3.116 128 N HA 0.606 5.345 4.740 -0.002 0.000 0.244 128 N C -2.016 173.332 175.510 -0.270 0.000 1.485 128 N CA -0.294 52.827 53.050 0.118 0.000 0.884 128 N CB 2.168 40.721 38.487 0.111 0.000 1.415 128 N HN 0.649 nan 8.380 nan 0.000 0.524 132 P HA -0.213 nan 4.420 nan 0.000 0.216 132 P C 1.727 179.047 177.300 0.033 0.000 1.157 132 P CA 1.511 64.633 63.100 0.036 0.000 0.880 132 P CB 0.502 32.219 31.700 0.028 0.000 0.791 133 K N -0.180 120.246 120.400 0.043 0.000 2.063 133 K HA -0.085 4.234 4.320 -0.002 0.000 0.208 133 K C 2.127 178.749 176.600 0.036 0.000 1.048 133 K CA 1.560 57.864 56.287 0.028 0.000 0.928 133 K CB -0.995 31.511 32.500 0.011 0.000 0.713 133 K HN 0.051 nan 8.250 nan 0.000 0.442 134 S N -0.467 115.268 115.700 0.057 0.000 2.419 134 S HA -0.100 4.369 4.470 -0.002 0.000 0.233 134 S C 1.642 176.248 174.600 0.010 0.000 1.016 134 S CA 1.237 59.464 58.200 0.045 0.000 0.974 134 S CB -0.113 63.120 63.200 0.053 0.000 0.786 134 S HN 0.551 nan 8.310 nan 0.000 0.492 135 G N -0.048 108.744 108.800 -0.012 0.000 3.141 135 G HA2 0.171 4.130 3.960 -0.002 0.000 0.218 135 G HA3 0.171 4.130 3.960 -0.002 0.000 0.218 135 G C 0.276 175.171 174.900 -0.008 0.000 1.170 135 G CA -0.315 44.754 45.100 -0.051 0.000 0.769 135 G HN 0.263 nan 8.290 nan 0.000 0.546 136 K N -1.134 119.274 120.400 0.014 0.000 3.096 136 K HA -0.162 4.157 4.320 -0.002 0.000 0.266 136 K C 1.362 177.976 176.600 0.024 0.000 1.043 136 K CA 1.170 57.472 56.287 0.025 0.000 0.758 136 K CB -1.615 30.907 32.500 0.036 0.000 1.260 136 K HN 1.178 nan 8.250 nan 0.000 0.481 137 G N -2.825 105.987 108.800 0.020 0.000 2.213 137 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.226 137 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.226 137 G C -0.035 174.882 174.900 0.029 0.000 0.992 137 G CA -0.195 44.921 45.100 0.026 0.000 0.632 137 G HN 0.447 nan 8.290 nan 0.000 0.511 138 V N 1.515 121.436 119.914 0.012 0.000 2.513 138 V HA 0.701 4.820 4.120 -0.002 0.000 0.299 138 V C 0.295 176.371 176.094 -0.030 0.000 1.035 138 V CA -0.852 61.450 62.300 0.003 0.000 0.889 138 V CB 1.794 33.617 31.823 -0.001 0.000 0.988 138 V HN 0.455 nan 8.190 nan 0.000 0.440 139 L N 6.537 127.753 121.223 -0.011 0.000 2.369 139 L HA 0.475 4.814 4.340 -0.002 0.000 0.279 139 L C -0.442 176.409 176.870 -0.033 0.000 1.108 139 L CA 0.796 55.629 54.840 -0.013 0.000 0.852 139 L CB 0.041 42.091 42.059 -0.016 0.000 1.169 139 L HN 0.500 nan 8.230 nan 0.000 0.452 140 I N 5.195 125.680 120.570 -0.141 0.000 2.389 140 I HA 0.355 4.524 4.170 -0.002 0.000 0.288 140 I C -0.157 175.770 176.117 -0.316 0.000 0.999 140 I CA -0.564 60.509 61.300 -0.379 0.000 1.129 140 I CB 1.709 39.237 38.000 -0.787 0.000 1.288 140 I HN 0.622 nan 8.210 nan 0.000 0.444 141 E N 6.289 126.277 120.200 -0.353 0.000 2.242 141 E HA 0.502 4.851 4.350 -0.002 0.000 0.275 141 E C -1.572 174.792 176.600 -0.392 0.000 1.002 141 E CA -0.739 55.307 56.400 -0.590 0.000 0.841 141 E CB 1.467 30.724 29.700 -0.739 0.000 1.109 141 E HN 0.335 nan 8.360 nan 0.000 0.394 142 L N 2.869 123.890 121.223 -0.336 0.000 2.307 142 L HA 0.449 4.788 4.340 -0.002 0.000 0.284 142 L C -0.111 176.696 176.870 -0.105 0.000 1.023 142 L CA -0.142 54.657 54.840 -0.068 0.000 0.810 142 L CB 1.777 43.842 42.059 0.008 0.000 1.231 142 L HN 0.587 nan 8.230 nan 0.000 0.423 143 T N 3.462 118.016 114.554 0.000 0.000 3.032 143 T HA 0.432 4.781 4.350 -0.002 0.000 0.312 143 T C -1.401 173.298 174.700 -0.002 0.000 1.078 143 T CA -0.506 61.570 62.100 -0.041 0.000 1.028 143 T CB 1.086 69.925 68.868 -0.048 0.000 1.091 143 T HN 0.630 nan 8.240 nan 0.000 0.457 144 Q N 3.819 123.590 119.800 -0.050 0.000 2.340 144 Q HA 0.435 4.774 4.340 -0.002 0.000 0.268 144 Q C -1.459 174.514 176.000 -0.045 0.000 1.031 144 Q CA -0.697 55.114 55.803 0.013 0.000 0.804 144 Q CB 1.300 30.054 28.738 0.026 0.000 1.286 144 Q HN 0.711 nan 8.270 nan 0.000 0.448 145 Y N 3.573 123.883 120.300 0.017 0.000 2.336 145 Y HA 0.246 4.795 4.550 -0.002 0.000 0.331 145 Y C -1.582 174.315 175.900 -0.005 0.000 1.211 145 Y CA -1.445 56.656 58.100 0.002 0.000 1.346 145 Y CB 0.268 38.726 38.460 -0.003 0.000 1.271 145 Y HN 0.520 nan 8.280 nan 0.000 0.538 146 P HA -0.032 nan 4.420 nan 0.000 0.267 146 P C -0.388 176.950 177.300 0.064 0.000 1.200 146 P CA -0.101 63.039 63.100 0.067 0.000 0.772 146 P CB 0.878 32.605 31.700 0.045 0.000 0.855 147 K N 0.000 120.422 120.400 0.037 0.000 2.780 147 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 147 K CA 0.000 56.302 56.287 0.025 0.000 0.838 147 K CB 0.000 32.511 32.500 0.017 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543