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 3k3d_1_A DATA FIRST_RESID 6 DATA SEQUENCE DWDKTVGAAE DVRRIFEHIP AILVGLEGPD HRFVAVNAAY RGFSPLLDTV DATA SEQUENCE GQPAREVYPE LEGQQIYEXL DRVYQTGEPQ SGSEWRLQTD XXXXXXXERY DATA SEQUENCE FDFVVTPRRR ADGSIEGVQL IVDDVTSRVR ARQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.396 176.300 0.161 0.000 2.045 6 D CA 0.000 54.087 54.000 0.145 0.000 0.868 6 D CB 0.000 40.849 40.800 0.081 0.000 0.688 7 W N 2.244 123.546 121.300 0.002 0.000 2.338 7 W HA -0.077 4.583 4.660 -0.000 0.000 0.304 7 W C 1.817 178.339 176.519 0.005 0.000 1.212 7 W CA 1.041 58.388 57.345 0.003 0.000 1.264 7 W CB -0.155 29.305 29.460 0.001 0.000 1.142 7 W HN 0.452 nan 8.180 nan 0.000 0.512 8 D N -0.401 120.133 120.400 0.223 0.000 2.149 8 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 8 D C 1.826 178.171 176.300 0.076 0.000 0.990 8 D CA 1.468 55.544 54.000 0.127 0.000 0.839 8 D CB -0.290 40.566 40.800 0.093 0.000 0.948 8 D HN 0.203 nan 8.370 nan 0.000 0.460 9 K N -0.694 119.742 120.400 0.060 0.000 2.262 9 K HA 0.023 4.343 4.320 -0.001 0.000 0.200 9 K C 1.931 178.530 176.600 -0.002 0.000 1.049 9 K CA 1.139 57.442 56.287 0.027 0.000 0.979 9 K CB 0.375 32.889 32.500 0.023 0.000 0.773 9 K HN 0.215 nan 8.250 nan 0.000 0.474 10 T N -2.771 111.767 114.554 -0.028 0.000 3.034 10 T HA 0.081 4.431 4.350 -0.001 0.000 0.248 10 T C 1.864 176.498 174.700 -0.110 0.000 1.040 10 T CA 0.087 62.137 62.100 -0.083 0.000 1.107 10 T CB 0.113 68.898 68.868 -0.138 0.000 0.932 10 T HN -0.146 nan 8.240 nan 0.000 0.474 11 V N 0.833 120.684 119.914 -0.106 0.000 2.627 11 V HA 0.626 4.745 4.120 -0.001 0.000 0.239 11 V C 1.424 177.525 176.094 0.011 0.000 1.077 11 V CA 0.763 63.012 62.300 -0.084 0.000 1.103 11 V CB -0.309 31.444 31.823 -0.118 0.000 0.802 11 V HN 0.963 nan 8.190 nan 0.000 0.482 12 G N -0.629 108.205 108.800 0.056 0.000 2.326 12 G HA2 0.457 4.416 3.960 -0.001 0.000 0.413 12 G HA3 0.457 4.416 3.960 -0.001 0.000 0.413 12 G C -0.694 174.265 174.900 0.098 0.000 1.444 12 G CA -0.411 44.730 45.100 0.067 0.000 1.002 12 G HN 0.725 nan 8.290 nan 0.000 0.649 13 A N 0.155 123.020 122.820 0.077 0.000 2.462 13 A HA 0.754 5.074 4.320 -0.001 0.000 0.243 13 A C 1.817 179.447 177.584 0.076 0.000 1.076 13 A CA 1.088 53.169 52.037 0.074 0.000 0.773 13 A CB 0.574 19.605 19.000 0.052 0.000 1.010 13 A HN 2.493 nan 8.150 nan 0.000 0.493 14 A N 1.497 124.358 122.820 0.068 0.000 1.908 14 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 14 A C 1.781 179.393 177.584 0.047 0.000 1.181 14 A CA 2.020 54.090 52.037 0.057 0.000 0.627 14 A CB -0.634 18.380 19.000 0.023 0.000 0.818 14 A HN 0.930 nan 8.150 nan 0.000 0.445 15 E N -0.404 119.821 120.200 0.041 0.000 2.077 15 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 15 E C 1.503 178.139 176.600 0.060 0.000 0.989 15 E CA 1.225 57.651 56.400 0.043 0.000 0.800 15 E CB -0.168 29.554 29.700 0.036 0.000 0.746 15 E HN 0.549 nan 8.360 nan 0.000 0.452 16 D N -0.019 120.417 120.400 0.060 0.000 2.103 16 D HA -0.104 4.536 4.640 -0.001 0.000 0.199 16 D C 2.054 178.406 176.300 0.086 0.000 0.978 16 D CA 0.654 54.693 54.000 0.065 0.000 0.829 16 D CB -0.225 40.607 40.800 0.054 0.000 0.981 16 D HN -0.018 nan 8.370 nan 0.000 0.464 17 V N 0.974 120.942 119.914 0.091 0.000 2.343 17 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 17 V C 2.541 178.722 176.094 0.146 0.000 1.051 17 V CA 1.738 64.107 62.300 0.114 0.000 1.036 17 V CB -0.449 31.441 31.823 0.112 0.000 0.654 17 V HN 0.154 nan 8.190 nan 0.000 0.451 18 R N 0.227 120.792 120.500 0.107 0.000 2.083 18 R HA -0.229 4.111 4.340 -0.001 0.000 0.237 18 R C 2.496 178.924 176.300 0.213 0.000 1.137 18 R CA 2.141 58.311 56.100 0.117 0.000 0.951 18 R CB -0.342 29.988 30.300 0.050 0.000 0.851 18 R HN 0.418 nan 8.270 nan 0.000 0.434 19 R N 0.185 120.792 120.500 0.178 0.000 2.096 19 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 19 R C 2.107 178.577 176.300 0.284 0.000 1.127 19 R CA 1.564 57.797 56.100 0.223 0.000 0.968 19 R CB -0.100 30.286 30.300 0.143 0.000 0.861 19 R HN 0.261 nan 8.270 nan 0.000 0.440 20 I N 0.194 120.891 120.570 0.211 0.000 2.202 20 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 20 I C 2.173 178.432 176.117 0.237 0.000 1.091 20 I CA 1.091 62.505 61.300 0.191 0.000 1.368 20 I CB -1.313 36.767 38.000 0.133 0.000 1.058 20 I HN 0.159 nan 8.210 nan 0.000 0.410 21 F N 2.533 122.545 119.950 0.102 0.000 2.043 21 F HA -0.351 4.176 4.527 -0.001 0.000 0.297 21 F C 2.620 178.470 175.800 0.084 0.000 1.118 21 F CA 2.503 60.554 58.000 0.086 0.000 1.202 21 F CB -0.283 38.761 39.000 0.074 0.000 0.965 21 F HN 0.102 nan 8.300 nan 0.000 0.482 22 E N -0.369 120.024 120.200 0.322 0.000 2.169 22 E HA -0.283 4.066 4.350 -0.001 0.000 0.202 22 E C 1.805 178.333 176.600 -0.121 0.000 1.016 22 E CA 2.249 58.707 56.400 0.097 0.000 0.817 22 E CB -0.585 29.170 29.700 0.092 0.000 0.736 22 E HN 0.647 nan 8.360 nan 0.000 0.462 23 H N -0.928 118.156 119.070 0.024 0.000 2.586 23 H HA 0.123 4.678 4.556 -0.001 0.000 0.273 23 H C 0.102 175.416 175.328 -0.024 0.000 0.997 23 H CA -0.302 55.750 56.048 0.008 0.000 1.177 23 H CB 0.377 30.156 29.762 0.028 0.000 1.471 23 H HN 0.136 nan 8.280 nan 0.000 0.538 24 I N 4.292 124.873 120.570 0.017 0.000 2.752 24 I HA -0.053 4.117 4.170 -0.001 0.000 0.289 24 I C -1.702 174.394 176.117 -0.035 0.000 1.197 24 I CA -1.578 59.707 61.300 -0.026 0.000 1.432 24 I CB 0.429 38.365 38.000 -0.106 0.000 1.359 24 I HN -0.006 nan 8.210 nan 0.000 0.571 25 P HA 0.339 nan 4.420 nan 0.000 0.225 25 P C -0.810 176.480 177.300 -0.018 0.000 1.813 25 P CA -0.059 63.038 63.100 -0.004 0.000 1.013 25 P CB 0.210 31.917 31.700 0.012 0.000 1.961 26 A N 1.910 124.705 122.820 -0.041 0.000 2.594 26 A HA 0.473 4.793 4.320 -0.001 0.000 0.296 26 A C -0.733 176.815 177.584 -0.061 0.000 1.056 26 A CA -0.733 51.279 52.037 -0.041 0.000 0.693 26 A CB 0.605 19.581 19.000 -0.040 0.000 1.278 26 A HN 0.137 nan 8.150 nan 0.000 0.408 27 I N 1.812 122.357 120.570 -0.043 0.000 2.581 27 I HA 0.179 4.349 4.170 -0.001 0.000 0.285 27 I C -0.755 175.351 176.117 -0.018 0.000 1.129 27 I CA 0.238 61.525 61.300 -0.022 0.000 1.397 27 I CB 0.167 38.094 38.000 -0.122 0.000 1.399 27 I HN 0.384 nan 8.210 nan 0.000 0.537 28 L N 8.118 129.326 121.223 -0.026 0.000 2.386 28 L HA 0.680 5.020 4.340 -0.001 0.000 0.271 28 L C -0.512 176.404 176.870 0.077 0.000 0.993 28 L CA -0.635 54.169 54.840 -0.061 0.000 0.819 28 L CB 1.896 43.704 42.059 -0.419 0.000 1.294 28 L HN 0.329 nan 8.230 nan 0.000 0.414 29 V N 1.803 121.793 119.914 0.127 0.000 2.851 29 V HA 0.954 5.074 4.120 -0.001 0.000 0.307 29 V C -0.688 175.464 176.094 0.097 0.000 1.129 29 V CA -0.058 62.287 62.300 0.075 0.000 0.932 29 V CB 2.109 33.841 31.823 -0.151 0.000 1.024 29 V HN 0.787 nan 8.190 nan 0.000 0.426 30 G N 5.650 114.499 108.800 0.083 0.000 2.461 30 G HA2 0.743 4.703 3.960 -0.001 0.000 0.323 30 G HA3 0.743 4.703 3.960 -0.001 0.000 0.323 30 G C -1.526 173.342 174.900 -0.052 0.000 1.229 30 G CA -0.717 44.398 45.100 0.026 0.000 0.941 30 G HN 0.878 nan 8.290 nan 0.000 0.477 31 L N 0.563 121.749 121.223 -0.062 0.000 2.354 31 L HA 0.707 5.047 4.340 -0.001 0.000 0.264 31 L C -0.325 176.520 176.870 -0.042 0.000 1.008 31 L CA -0.905 53.870 54.840 -0.107 0.000 0.819 31 L CB 2.820 44.806 42.059 -0.123 0.000 1.339 31 L HN 0.517 nan 8.230 nan 0.000 0.420 32 E N -0.000 120.153 120.200 -0.078 0.000 2.293 32 E HA 0.657 5.007 4.350 -0.001 0.000 0.270 32 E C -0.417 176.079 176.600 -0.174 0.000 0.879 32 E CA -0.009 56.351 56.400 -0.066 0.000 0.756 32 E CB 2.204 31.881 29.700 -0.039 0.000 1.208 32 E HN 0.823 nan 8.360 nan 0.000 0.428 33 G N 3.416 112.111 108.800 -0.175 0.000 2.829 33 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.628 33 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.628 33 G C -1.877 172.460 174.900 -0.938 0.000 1.412 33 G CA -0.408 44.504 45.100 -0.313 0.000 0.864 33 G HN 0.498 nan 8.290 nan 0.000 0.544 34 P HA 0.021 nan 4.420 nan 0.000 0.218 34 P C 0.742 177.540 177.300 -0.836 0.000 1.149 34 P CA 1.625 64.141 63.100 -0.973 0.000 0.817 34 P CB 0.091 31.597 31.700 -0.325 0.000 0.785 35 D N -1.239 118.848 120.400 -0.522 0.000 2.319 35 D HA -0.023 4.616 4.640 -0.001 0.000 0.230 35 D C 0.052 176.206 176.300 -0.244 0.000 1.094 35 D CA 0.104 53.915 54.000 -0.314 0.000 0.856 35 D CB -0.742 39.954 40.800 -0.174 0.000 0.915 35 D HN 0.300 nan 8.370 nan 0.000 0.517 36 H N 0.115 119.029 119.070 -0.259 0.000 2.592 36 H HA -0.183 4.373 4.556 -0.001 0.000 0.323 36 H C 0.070 175.251 175.328 -0.246 0.000 1.117 36 H CA 0.545 56.446 56.048 -0.245 0.000 1.120 36 H CB -1.820 27.830 29.762 -0.187 0.000 1.561 36 H HN 0.269 nan 8.280 nan 0.000 0.409 37 R N 0.161 120.584 120.500 -0.129 0.000 2.438 37 R HA 0.200 4.539 4.340 -0.001 0.000 0.287 37 R C 0.440 176.696 176.300 -0.073 0.000 1.077 37 R CA -0.477 55.591 56.100 -0.054 0.000 1.034 37 R CB 0.458 30.739 30.300 -0.032 0.000 0.993 37 R HN 0.016 nan 8.270 nan 0.000 0.459 38 F N 2.160 122.110 119.950 0.001 0.000 2.578 38 F HA -0.064 4.463 4.527 -0.001 0.000 0.381 38 F C 1.592 177.374 175.800 -0.031 0.000 1.069 38 F CA 0.110 58.100 58.000 -0.016 0.000 1.231 38 F CB 0.729 39.718 39.000 -0.019 0.000 1.086 38 F HN 0.358 nan 8.300 nan 0.000 0.564 39 V N 0.187 120.163 119.914 0.103 0.000 3.539 39 V HA 0.664 4.784 4.120 -0.001 0.000 0.262 39 V C 0.351 176.445 176.094 0.001 0.000 1.381 39 V CA 0.361 62.681 62.300 0.034 0.000 1.060 39 V CB -0.014 31.800 31.823 -0.015 0.000 0.842 39 V HN 0.727 nan 8.190 nan 0.000 0.445 40 A N 0.988 123.823 122.820 0.026 0.000 2.465 40 A HA 0.813 5.132 4.320 -0.001 0.000 0.292 40 A C -0.927 176.771 177.584 0.190 0.000 1.041 40 A CA 0.063 52.080 52.037 -0.032 0.000 0.718 40 A CB 1.872 20.651 19.000 -0.369 0.000 1.266 40 A HN 1.440 nan 8.150 nan 0.000 0.403 41 V N 0.694 120.779 119.914 0.286 0.000 2.888 41 V HA 0.852 4.972 4.120 -0.001 0.000 0.309 41 V C -0.643 175.694 176.094 0.406 0.000 1.114 41 V CA -0.879 61.596 62.300 0.291 0.000 0.940 41 V CB 1.855 33.685 31.823 0.013 0.000 1.021 41 V HN 1.166 nan 8.190 nan 0.000 0.426 42 N N 3.118 121.965 118.700 0.246 0.000 2.671 42 N HA 0.672 5.412 4.740 -0.001 0.000 0.303 42 N C 0.977 176.545 175.510 0.097 0.000 1.277 42 N CA -0.225 52.872 53.050 0.078 0.000 0.933 42 N CB 1.478 39.752 38.487 -0.355 0.000 1.190 42 N HN 0.926 nan 8.380 nan 0.000 0.600 43 A N -0.381 122.438 122.820 -0.001 0.000 1.930 43 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 43 A C 2.098 179.706 177.584 0.040 0.000 1.175 43 A CA 2.070 54.106 52.037 -0.001 0.000 0.627 43 A CB -1.387 17.557 19.000 -0.094 0.000 0.815 43 A HN 0.856 nan 8.150 nan 0.000 0.443 44 A N -1.586 121.252 122.820 0.029 0.000 1.930 44 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 44 A C 2.096 179.757 177.584 0.130 0.000 1.175 44 A CA 1.503 53.573 52.037 0.054 0.000 0.627 44 A CB -0.746 18.264 19.000 0.015 0.000 0.815 44 A HN 0.695 nan 8.150 nan 0.000 0.443 45 Y N 0.654 120.997 120.300 0.073 0.000 2.114 45 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 45 Y C 2.472 178.510 175.900 0.230 0.000 1.143 45 Y CA 2.158 60.380 58.100 0.203 0.000 1.135 45 Y CB -0.196 38.374 38.460 0.183 0.000 0.980 45 Y HN 0.226 nan 8.280 nan 0.000 0.499 46 R N -0.469 120.188 120.500 0.262 0.000 2.237 46 R HA -0.063 4.276 4.340 -0.001 0.000 0.219 46 R C 2.341 178.645 176.300 0.007 0.000 1.080 46 R CA 0.838 57.017 56.100 0.132 0.000 0.995 46 R CB -0.547 29.840 30.300 0.144 0.000 0.875 46 R HN 0.509 nan 8.270 nan 0.000 0.462 47 G N 0.438 109.256 108.800 0.031 0.000 2.453 47 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.215 47 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.215 47 G C 1.197 176.105 174.900 0.014 0.000 1.147 47 G CA -0.118 44.993 45.100 0.019 0.000 0.802 47 G HN 0.342 nan 8.290 nan 0.000 0.535 48 F N 1.480 121.341 119.950 -0.148 0.000 2.163 48 F HA 0.244 4.771 4.527 -0.001 0.000 0.297 48 F C 1.192 176.839 175.800 -0.255 0.000 1.094 48 F CA 1.220 59.112 58.000 -0.181 0.000 1.290 48 F CB 0.221 39.079 39.000 -0.237 0.000 1.017 48 F HN 0.072 nan 8.300 nan 0.000 0.483 49 S N 1.189 116.383 115.700 -0.843 0.000 2.399 49 S HA 0.391 4.861 4.470 -0.001 0.000 0.215 49 S C -1.993 172.433 174.600 -0.289 0.000 1.456 49 S CA -1.417 56.335 58.200 -0.747 0.000 1.199 49 S CB 0.624 63.244 63.200 -0.966 0.000 1.063 49 S HN -0.013 nan 8.310 nan 0.000 0.476 50 P HA 0.087 nan 4.420 nan 0.000 0.225 50 P C 0.033 177.298 177.300 -0.058 0.000 1.156 50 P CA 0.374 63.423 63.100 -0.085 0.000 0.787 50 P CB 0.062 31.722 31.700 -0.067 0.000 0.802 51 L N 1.187 122.378 121.223 -0.053 0.000 2.536 51 L HA 0.147 4.487 4.340 -0.001 0.000 0.282 51 L C 0.030 176.863 176.870 -0.061 0.000 1.174 51 L CA -0.188 54.630 54.840 -0.037 0.000 0.989 51 L CB -0.947 41.106 42.059 -0.011 0.000 1.311 51 L HN -0.025 nan 8.230 nan 0.000 0.455 52 L N 0.049 121.225 121.223 -0.078 0.000 2.545 52 L HA 0.708 5.048 4.340 -0.001 0.000 0.258 52 L C -1.295 175.514 176.870 -0.101 0.000 0.942 52 L CA -0.537 54.235 54.840 -0.113 0.000 0.855 52 L CB 2.276 44.296 42.059 -0.065 0.000 1.374 52 L HN -0.024 nan 8.230 nan 0.000 0.411 53 D N 1.553 121.873 120.400 -0.133 0.000 2.337 53 D HA 0.278 4.918 4.640 -0.001 0.000 0.238 53 D C 0.122 176.335 176.300 -0.145 0.000 1.331 53 D CA 0.213 54.147 54.000 -0.110 0.000 0.967 53 D CB 1.947 42.706 40.800 -0.067 0.000 1.382 53 D HN 0.889 nan 8.370 nan 0.000 0.549 54 T N -1.927 112.502 114.554 -0.209 0.000 3.031 54 T HA 0.087 4.436 4.350 -0.001 0.000 0.254 54 T C 1.277 175.871 174.700 -0.176 0.000 1.060 54 T CA 0.036 61.915 62.100 -0.368 0.000 1.135 54 T CB 0.483 68.842 68.868 -0.848 0.000 0.896 54 T HN 0.083 nan 8.240 nan 0.000 0.472 55 V N 2.540 122.409 119.914 -0.075 0.000 2.493 55 V HA 0.431 4.551 4.120 -0.001 0.000 0.292 55 V C 1.630 177.749 176.094 0.043 0.000 1.016 55 V CA 1.250 63.573 62.300 0.038 0.000 1.097 55 V CB -0.142 31.696 31.823 0.024 0.000 0.947 55 V HN 0.866 nan 8.190 nan 0.000 0.479 56 G N 3.941 112.793 108.800 0.086 0.000 2.238 56 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 56 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 56 G C 0.076 175.012 174.900 0.059 0.000 0.996 56 G CA -0.035 45.095 45.100 0.050 0.000 0.632 56 G HN 0.626 nan 8.290 nan 0.000 0.503 57 Q N 0.995 120.861 119.800 0.109 0.000 2.235 57 Q HA 0.527 4.867 4.340 -0.001 0.000 0.256 57 Q C -2.648 173.457 176.000 0.174 0.000 0.951 57 Q CA -2.130 53.732 55.803 0.099 0.000 0.890 57 Q CB 2.127 30.894 28.738 0.049 0.000 1.279 57 Q HN 0.141 nan 8.270 nan 0.000 0.444 58 P HA -0.047 nan 4.420 nan 0.000 0.268 58 P C -0.346 177.045 177.300 0.153 0.000 1.205 58 P CA 0.245 63.380 63.100 0.059 0.000 0.771 58 P CB 0.778 32.469 31.700 -0.015 0.000 0.858 59 A N 4.232 127.151 122.820 0.164 0.000 1.908 59 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 59 A C 2.096 179.874 177.584 0.323 0.000 1.181 59 A CA 1.630 53.904 52.037 0.395 0.000 0.627 59 A CB -0.935 18.271 19.000 0.344 0.000 0.818 59 A HN 0.464 nan 8.150 nan 0.000 0.445 60 R N -0.694 119.761 120.500 -0.075 0.000 2.105 60 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 60 R C 2.247 178.524 176.300 -0.037 0.000 1.135 60 R CA 1.612 57.557 56.100 -0.259 0.000 0.967 60 R CB -0.251 29.785 30.300 -0.439 0.000 0.861 60 R HN 0.792 nan 8.270 nan 0.000 0.442 61 E N -0.102 120.088 120.200 -0.017 0.000 2.208 61 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 61 E C 1.609 178.182 176.600 -0.046 0.000 0.988 61 E CA 0.867 57.253 56.400 -0.023 0.000 0.828 61 E CB 0.284 29.971 29.700 -0.022 0.000 0.763 61 E HN 0.193 nan 8.360 nan 0.000 0.478 62 V N -0.309 119.560 119.914 -0.075 0.000 3.125 62 V HA 0.009 4.129 4.120 -0.001 0.000 0.249 62 V C -0.309 175.526 176.094 -0.432 0.000 1.113 62 V CA 0.489 62.608 62.300 -0.301 0.000 1.106 62 V CB 0.097 31.645 31.823 -0.459 0.000 0.768 62 V HN 0.199 nan 8.190 nan 0.000 0.468 63 Y N 1.053 121.445 120.300 0.153 0.000 2.837 63 Y HA 0.494 5.044 4.550 -0.000 0.000 0.356 63 Y C -2.005 173.999 175.900 0.173 0.000 1.035 63 Y CA -2.709 55.487 58.100 0.159 0.000 1.165 63 Y CB 0.655 39.245 38.460 0.217 0.000 1.147 63 Y HN 0.238 nan 8.280 nan 0.000 0.628 64 P HA -0.072 nan 4.420 nan 0.000 0.229 64 P C 0.461 177.853 177.300 0.153 0.000 1.160 64 P CA 1.098 64.277 63.100 0.130 0.000 0.777 64 P CB 0.436 32.172 31.700 0.061 0.000 0.814 65 E N -0.802 119.498 120.200 0.167 0.000 2.435 65 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 65 E C 1.174 177.855 176.600 0.135 0.000 1.029 65 E CA 0.418 56.892 56.400 0.123 0.000 0.865 65 E CB -0.641 29.113 29.700 0.089 0.000 0.833 65 E HN 0.114 nan 8.360 nan 0.000 0.510 66 L N 1.362 122.713 121.223 0.213 0.000 2.653 66 L HA 0.121 4.461 4.340 -0.001 0.000 0.232 66 L C 1.392 178.402 176.870 0.234 0.000 1.169 66 L CA 0.704 55.632 54.840 0.147 0.000 0.951 66 L CB -0.540 41.529 42.059 0.015 0.000 1.181 66 L HN 0.159 nan 8.230 nan 0.000 0.460 67 E N 0.352 120.731 120.200 0.298 0.000 2.072 67 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 67 E C 2.042 178.742 176.600 0.167 0.000 0.985 67 E CA 1.307 57.881 56.400 0.289 0.000 0.801 67 E CB 0.111 29.913 29.700 0.170 0.000 0.750 67 E HN 0.473 nan 8.360 nan 0.000 0.452 68 G N 1.600 110.460 108.800 0.099 0.000 2.408 68 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 68 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 68 G C 1.477 176.392 174.900 0.026 0.000 1.150 68 G CA 0.247 45.379 45.100 0.054 0.000 0.776 68 G HN 0.168 nan 8.290 nan 0.000 0.542 69 Q N -0.383 119.424 119.800 0.012 0.000 2.291 69 Q HA -0.050 4.290 4.340 -0.001 0.000 0.205 69 Q C 0.505 176.492 176.000 -0.021 0.000 0.970 69 Q CA 0.617 56.404 55.803 -0.026 0.000 0.876 69 Q CB -0.079 28.638 28.738 -0.034 0.000 0.935 69 Q HN 0.384 nan 8.270 nan 0.000 0.455 70 Q N -0.358 119.453 119.800 0.018 0.000 2.439 70 Q HA -0.201 4.138 4.340 -0.001 0.000 0.325 70 Q C 0.860 176.911 176.000 0.085 0.000 1.372 70 Q CA 0.499 56.339 55.803 0.062 0.000 0.909 70 Q CB -2.070 26.715 28.738 0.079 0.000 1.167 70 Q HN 0.530 nan 8.270 nan 0.000 0.418 71 I N -1.433 119.094 120.570 -0.071 0.000 2.394 71 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 71 I C 1.655 177.646 176.117 -0.210 0.000 1.136 71 I CA 1.121 62.336 61.300 -0.142 0.000 1.425 71 I CB -0.288 37.477 38.000 -0.391 0.000 1.079 71 I HN 0.253 nan 8.210 nan 0.000 0.425 72 Y N 1.018 121.316 120.300 -0.004 0.000 2.373 72 Y HA -0.037 4.513 4.550 -0.001 0.000 0.293 72 Y C 1.714 177.613 175.900 -0.001 0.000 1.129 72 Y CA 0.079 58.151 58.100 -0.047 0.000 1.226 72 Y CB -0.741 37.722 38.460 0.005 0.000 1.000 72 Y HN 0.222 nan 8.280 nan 0.000 0.549 76 D N 1.191 121.697 120.400 0.178 0.000 2.117 76 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 76 D C 1.897 178.353 176.300 0.260 0.000 0.987 76 D CA 1.270 55.471 54.000 0.334 0.000 0.829 76 D CB 0.051 41.003 40.800 0.254 0.000 0.961 76 D HN 0.169 nan 8.370 nan 0.000 0.460 77 R N 0.556 121.163 120.500 0.179 0.000 2.083 77 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 77 R C 2.225 178.607 176.300 0.137 0.000 1.137 77 R CA 1.031 57.215 56.100 0.141 0.000 0.951 77 R CB -0.245 30.127 30.300 0.121 0.000 0.851 77 R HN 0.039 nan 8.270 nan 0.000 0.434 78 V N -0.021 119.982 119.914 0.148 0.000 2.343 78 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 78 V C 1.947 178.139 176.094 0.164 0.000 1.051 78 V CA 1.866 64.247 62.300 0.134 0.000 1.036 78 V CB -0.681 31.215 31.823 0.121 0.000 0.654 78 V HN 0.403 nan 8.190 nan 0.000 0.451 79 Y N 0.902 121.275 120.300 0.121 0.000 2.220 79 Y HA -0.202 4.347 4.550 -0.001 0.000 0.291 79 Y C 2.617 178.551 175.900 0.058 0.000 1.129 79 Y CA 1.819 59.980 58.100 0.101 0.000 1.161 79 Y CB -0.119 38.426 38.460 0.143 0.000 0.997 79 Y HN 0.307 nan 8.280 nan 0.000 0.522 80 Q N -1.119 118.748 119.800 0.111 0.000 2.083 80 Q HA -0.105 4.235 4.340 -0.001 0.000 0.198 80 Q C 2.086 178.066 176.000 -0.035 0.000 0.969 80 Q CA 2.136 57.947 55.803 0.014 0.000 0.838 80 Q CB -0.158 28.639 28.738 0.099 0.000 0.900 80 Q HN 0.585 nan 8.270 nan 0.000 0.436 81 T N -4.445 110.112 114.554 0.005 0.000 3.040 81 T HA 0.288 4.637 4.350 -0.001 0.000 0.252 81 T C 1.529 176.222 174.700 -0.012 0.000 1.064 81 T CA 0.546 62.648 62.100 0.002 0.000 1.110 81 T CB 0.583 69.468 68.868 0.029 0.000 0.921 81 T HN 0.422 nan 8.240 nan 0.000 0.480 82 G N 1.491 110.283 108.800 -0.013 0.000 2.179 82 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 82 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 82 G C -0.196 174.712 174.900 0.013 0.000 0.977 82 G CA 0.171 45.266 45.100 -0.010 0.000 0.641 82 G HN 0.665 nan 8.290 nan 0.000 0.533 83 E N 1.774 121.988 120.200 0.024 0.000 2.257 83 E HA 0.401 4.751 4.350 -0.001 0.000 0.278 83 E C -2.222 174.400 176.600 0.038 0.000 1.049 83 E CA -1.648 54.769 56.400 0.028 0.000 0.876 83 E CB 0.917 30.636 29.700 0.032 0.000 1.035 83 E HN 0.233 nan 8.360 nan 0.000 0.419 84 P HA 0.015 nan 4.420 nan 0.000 0.271 84 P C -0.918 176.398 177.300 0.027 0.000 1.218 84 P CA -0.112 63.006 63.100 0.030 0.000 0.780 84 P CB 0.641 32.350 31.700 0.015 0.000 0.901 85 Q N 0.689 120.509 119.800 0.033 0.000 2.365 85 Q HA 0.525 4.864 4.340 -0.001 0.000 0.269 85 Q C -1.022 174.930 176.000 -0.080 0.000 1.061 85 Q CA -0.581 55.230 55.803 0.015 0.000 0.816 85 Q CB 1.822 30.608 28.738 0.080 0.000 1.325 85 Q HN 0.394 nan 8.270 nan 0.000 0.446 86 S N 0.223 115.803 115.700 -0.200 0.000 2.503 86 S HA 0.850 5.320 4.470 -0.001 0.000 0.301 86 S C -0.567 173.628 174.600 -0.674 0.000 1.087 86 S CA -0.713 57.213 58.200 -0.457 0.000 1.042 86 S CB 1.795 64.833 63.200 -0.270 0.000 1.043 86 S HN 0.704 nan 8.310 nan 0.000 0.489 87 G N 0.805 108.769 108.800 -1.393 0.000 2.563 87 G HA2 0.629 4.589 3.960 -0.001 0.000 0.302 87 G HA3 0.629 4.589 3.960 -0.001 0.000 0.302 87 G C -1.317 173.224 174.900 -0.597 0.000 1.301 87 G CA -0.710 43.751 45.100 -1.066 0.000 0.965 87 G HN 0.632 nan 8.290 nan 0.000 0.480 88 S N 0.071 115.773 115.700 0.003 0.000 2.502 88 S HA 0.517 4.987 4.470 -0.001 0.000 0.304 88 S C -0.212 174.616 174.600 0.380 0.000 1.097 88 S CA -0.774 57.495 58.200 0.115 0.000 1.045 88 S CB 1.671 64.910 63.200 0.065 0.000 1.019 88 S HN 0.824 nan 8.310 nan 0.000 0.481 89 E N -0.348 120.058 120.200 0.343 0.000 2.360 89 E HA -0.185 4.165 4.350 -0.001 0.000 0.238 89 E C -1.369 175.601 176.600 0.617 0.000 1.186 89 E CA 0.409 57.055 56.400 0.411 0.000 0.719 89 E CB -1.239 28.575 29.700 0.191 0.000 1.236 89 E HN 0.629 nan 8.360 nan 0.000 0.386 90 W N 2.624 124.124 121.300 0.334 0.000 2.368 90 W HA 0.100 4.760 4.660 -0.001 0.000 0.316 90 W C 1.456 178.106 176.519 0.219 0.000 1.375 90 W CA -0.342 57.177 57.345 0.290 0.000 1.261 90 W CB 0.308 29.974 29.460 0.344 0.000 1.298 90 W HN 0.105 nan 8.180 nan 0.000 0.539 91 R N 3.282 123.889 120.500 0.178 0.000 2.528 91 R HA 0.803 5.142 4.340 -0.001 0.000 0.271 91 R C -0.661 175.634 176.300 -0.008 0.000 1.056 91 R CA -0.608 55.388 56.100 -0.173 0.000 1.117 91 R CB 1.006 31.039 30.300 -0.446 0.000 1.085 91 R HN 0.550 nan 8.270 nan 0.000 0.530 92 L N -0.301 120.899 121.223 -0.039 0.000 2.205 92 L HA 0.392 4.731 4.340 -0.001 0.000 0.242 92 L C -0.574 176.282 176.870 -0.023 0.000 1.115 92 L CA -1.396 53.463 54.840 0.031 0.000 0.987 92 L CB 2.241 44.395 42.059 0.159 0.000 1.568 92 L HN 0.542 nan 8.230 nan 0.000 0.450 93 Q N 0.793 120.585 119.800 -0.013 0.000 2.340 93 Q HA 0.370 4.710 4.340 -0.001 0.000 0.268 93 Q C -0.563 175.425 176.000 -0.021 0.000 1.031 93 Q CA -0.464 55.326 55.803 -0.022 0.000 0.804 93 Q CB 2.124 30.850 28.738 -0.021 0.000 1.286 93 Q HN 0.754 nan 8.270 nan 0.000 0.448 94 T N -0.794 113.751 114.554 -0.016 0.000 2.652 94 T HA 0.284 4.633 4.350 -0.001 0.000 0.319 94 T C 0.130 174.818 174.700 -0.020 0.000 1.029 94 T CA -0.357 61.735 62.100 -0.014 0.000 0.990 94 T CB 0.716 69.580 68.868 -0.006 0.000 1.098 94 T HN 0.324 nan 8.240 nan 0.000 0.520 104 R N 1.142 121.498 120.500 -0.240 0.000 2.795 104 R HA 0.597 4.937 4.340 -0.001 0.000 0.275 104 R C -1.184 174.824 176.300 -0.487 0.000 0.981 104 R CA -0.894 55.069 56.100 -0.228 0.000 0.917 104 R CB 1.765 32.040 30.300 -0.042 0.000 1.202 104 R HN 0.187 nan 8.270 nan 0.000 0.469 105 Y N 0.496 120.569 120.300 -0.378 0.000 2.462 105 Y HA 0.517 5.067 4.550 -0.001 0.000 0.346 105 Y C -0.561 175.007 175.900 -0.554 0.000 0.976 105 Y CA -0.694 57.259 58.100 -0.246 0.000 1.044 105 Y CB 1.831 40.237 38.460 -0.089 0.000 1.230 105 Y HN 0.380 nan 8.280 nan 0.000 0.455 106 F N 1.775 121.897 119.950 0.286 0.000 2.539 106 F HA 0.374 4.901 4.527 -0.001 0.000 0.318 106 F C -0.568 175.357 175.800 0.208 0.000 1.135 106 F CA -1.106 57.007 58.000 0.187 0.000 0.915 106 F CB 1.530 40.598 39.000 0.114 0.000 1.176 106 F HN 0.393 nan 8.300 nan 0.000 0.440 107 D N 3.414 123.964 120.400 0.249 0.000 2.264 107 D HA 0.534 5.173 4.640 -0.001 0.000 0.249 107 D C -0.640 175.738 176.300 0.130 0.000 1.070 107 D CA 0.270 54.321 54.000 0.084 0.000 0.912 107 D CB 1.311 42.111 40.800 0.000 0.000 1.193 107 D HN 0.327 nan 8.370 nan 0.000 0.427 108 F N -1.485 118.390 119.950 -0.125 0.000 2.693 108 F HA 0.646 5.173 4.527 -0.001 0.000 0.309 108 F C -1.695 174.009 175.800 -0.161 0.000 1.129 108 F CA -1.181 56.721 58.000 -0.162 0.000 0.948 108 F CB 0.950 39.801 39.000 -0.249 0.000 1.315 108 F HN 0.032 nan 8.300 nan 0.000 0.447 109 V N 2.640 122.573 119.914 0.033 0.000 2.483 109 V HA 0.648 4.768 4.120 -0.001 0.000 0.297 109 V C -0.841 175.312 176.094 0.098 0.000 1.027 109 V CA -0.798 61.493 62.300 -0.014 0.000 0.855 109 V CB 1.528 33.330 31.823 -0.036 0.000 0.995 109 V HN 0.792 nan 8.190 nan 0.000 0.424 110 V N 3.974 123.957 119.914 0.114 0.000 2.459 110 V HA 0.752 4.872 4.120 -0.001 0.000 0.295 110 V C 0.298 176.426 176.094 0.057 0.000 1.029 110 V CA -0.346 62.005 62.300 0.085 0.000 0.874 110 V CB 1.933 33.803 31.823 0.078 0.000 0.985 110 V HN 1.022 nan 8.190 nan 0.000 0.438 111 T N 3.035 117.622 114.554 0.054 0.000 2.924 111 T HA 0.702 5.052 4.350 -0.001 0.000 0.291 111 T C -2.973 171.765 174.700 0.065 0.000 1.045 111 T CA -2.353 59.777 62.100 0.050 0.000 1.015 111 T CB 2.550 71.442 68.868 0.040 0.000 1.103 111 T HN 0.461 nan 8.240 nan 0.000 0.496 112 P HA 0.331 nan 4.420 nan 0.000 0.274 112 P C -0.900 176.436 177.300 0.059 0.000 1.246 112 P CA -0.678 62.461 63.100 0.065 0.000 0.795 112 P CB 0.857 32.575 31.700 0.030 0.000 1.006 113 R N 1.611 122.151 120.500 0.067 0.000 2.409 113 R HA 0.357 4.696 4.340 -0.001 0.000 0.313 113 R C -0.150 176.178 176.300 0.046 0.000 0.953 113 R CA -0.625 55.515 56.100 0.066 0.000 0.849 113 R CB 0.994 31.342 30.300 0.081 0.000 1.171 113 R HN 0.478 nan 8.270 nan 0.000 0.458 114 R N 3.141 123.665 120.500 0.040 0.000 2.474 114 R HA 0.395 4.735 4.340 -0.001 0.000 0.295 114 R C 0.086 176.411 176.300 0.042 0.000 0.980 114 R CA -0.791 55.324 56.100 0.024 0.000 0.934 114 R CB 1.706 32.015 30.300 0.015 0.000 1.101 114 R HN 0.489 nan 8.270 nan 0.000 0.469 115 R N 0.848 121.364 120.500 0.026 0.000 2.574 115 R HA 0.248 4.587 4.340 -0.001 0.000 0.266 115 R C 1.078 177.400 176.300 0.037 0.000 1.157 115 R CA -0.120 55.998 56.100 0.031 0.000 1.187 115 R CB 0.205 30.511 30.300 0.010 0.000 1.179 115 R HN 0.686 nan 8.270 nan 0.000 0.600 116 A N 1.226 124.070 122.820 0.040 0.000 1.978 116 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 116 A C 1.492 179.091 177.584 0.024 0.000 1.170 116 A CA 2.041 54.103 52.037 0.042 0.000 0.636 116 A CB -0.677 18.348 19.000 0.042 0.000 0.810 116 A HN 0.856 nan 8.150 nan 0.000 0.448 117 D N -2.148 118.260 120.400 0.013 0.000 2.349 117 D HA 0.230 4.870 4.640 -0.001 0.000 0.224 117 D C 1.210 177.510 176.300 0.000 0.000 1.029 117 D CA 1.101 55.104 54.000 0.005 0.000 0.879 117 D CB -0.579 40.220 40.800 -0.001 0.000 0.906 117 D HN 0.842 nan 8.370 nan 0.000 0.528 118 G N 0.044 108.845 108.800 0.002 0.000 2.175 118 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 118 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 118 G C 0.380 175.268 174.900 -0.020 0.000 0.982 118 G CA 0.441 45.539 45.100 -0.005 0.000 0.641 118 G HN 0.832 nan 8.290 nan 0.000 0.527 119 S N -0.260 115.425 115.700 -0.025 0.000 2.617 119 S HA 0.729 5.198 4.470 -0.001 0.000 0.269 119 S C 0.274 174.837 174.600 -0.063 0.000 1.292 119 S CA -0.676 57.494 58.200 -0.050 0.000 1.010 119 S CB 1.722 64.897 63.200 -0.042 0.000 0.944 119 S HN 0.573 nan 8.310 nan 0.000 0.536 120 I N 2.002 122.494 120.570 -0.130 0.000 2.315 120 I HA 0.219 4.388 4.170 -0.001 0.000 0.291 120 I C 1.414 177.470 176.117 -0.102 0.000 1.006 120 I CA -0.343 60.863 61.300 -0.158 0.000 1.265 120 I CB 1.195 39.012 38.000 -0.306 0.000 1.387 120 I HN 0.997 nan 8.210 nan 0.000 0.475 121 E N 4.810 125.031 120.200 0.034 0.000 2.340 121 E HA 0.370 4.720 4.350 -0.001 0.000 0.194 121 E C 0.763 177.516 176.600 0.255 0.000 0.996 121 E CA 0.029 56.504 56.400 0.126 0.000 0.869 121 E CB 0.610 30.347 29.700 0.062 0.000 0.835 121 E HN 0.743 nan 8.360 nan 0.000 0.493 122 G N 0.141 109.101 108.800 0.266 0.000 2.340 122 G HA2 0.388 4.347 3.960 -0.001 0.000 0.299 122 G HA3 0.388 4.347 3.960 -0.001 0.000 0.299 122 G C -1.382 173.656 174.900 0.231 0.000 1.291 122 G CA -0.373 44.891 45.100 0.274 0.000 0.841 122 G HN 0.531 nan 8.290 nan 0.000 0.500 123 V N -2.134 117.889 119.914 0.182 0.000 3.102 123 V HA 0.972 5.092 4.120 -0.001 0.000 0.312 123 V C -1.018 175.120 176.094 0.073 0.000 1.135 123 V CA -0.546 61.835 62.300 0.134 0.000 1.022 123 V CB 1.861 33.776 31.823 0.153 0.000 1.056 123 V HN 1.410 nan 8.190 nan 0.000 0.436 124 Q N 2.273 122.110 119.800 0.062 0.000 2.456 124 Q HA 0.770 5.109 4.340 -0.001 0.000 0.284 124 Q C -2.112 173.917 176.000 0.047 0.000 1.061 124 Q CA -0.784 55.052 55.803 0.055 0.000 0.799 124 Q CB 2.516 31.306 28.738 0.087 0.000 1.445 124 Q HN 0.743 nan 8.270 nan 0.000 0.411 125 L N 1.049 122.298 121.223 0.043 0.000 2.371 125 L HA 0.651 4.991 4.340 -0.001 0.000 0.262 125 L C -0.647 176.249 176.870 0.042 0.000 1.006 125 L CA -0.739 54.121 54.840 0.034 0.000 0.818 125 L CB 2.220 44.269 42.059 -0.016 0.000 1.354 125 L HN 0.818 nan 8.230 nan 0.000 0.415 126 I N 1.312 121.907 120.570 0.040 0.000 2.465 126 I HA 0.731 4.901 4.170 -0.001 0.000 0.291 126 I C -1.340 174.793 176.117 0.026 0.000 1.014 126 I CA -0.600 60.712 61.300 0.020 0.000 1.093 126 I CB 1.528 39.535 38.000 0.012 0.000 1.267 126 I HN 0.297 nan 8.210 nan 0.000 0.431 127 V N 5.855 125.758 119.914 -0.018 0.000 2.628 127 V HA 0.507 4.627 4.120 -0.001 0.000 0.306 127 V C -0.961 175.131 176.094 -0.003 0.000 1.045 127 V CA -0.503 61.778 62.300 -0.032 0.000 0.905 127 V CB 1.895 33.556 31.823 -0.269 0.000 0.997 127 V HN 0.720 nan 8.190 nan 0.000 0.436 128 D N 1.726 122.181 120.400 0.092 0.000 2.629 128 D HA 0.310 4.949 4.640 -0.001 0.000 0.250 128 D C -1.156 175.234 176.300 0.150 0.000 1.126 128 D CA -0.375 53.676 54.000 0.085 0.000 0.852 128 D CB 1.844 42.667 40.800 0.038 0.000 1.335 128 D HN 0.537 nan 8.370 nan 0.000 0.518 129 D N 2.854 123.302 120.400 0.081 0.000 2.325 129 D HA 0.126 4.765 4.640 -0.001 0.000 0.251 129 D C 0.498 176.715 176.300 -0.138 0.000 1.196 129 D CA -0.334 53.582 54.000 -0.140 0.000 0.866 129 D CB 1.150 41.925 40.800 -0.041 0.000 1.101 129 D HN 0.186 nan 8.370 nan 0.000 0.476 130 V N 1.374 121.179 119.914 -0.183 0.000 3.070 130 V HA 0.175 4.295 4.120 -0.001 0.000 0.345 130 V C 1.419 177.467 176.094 -0.077 0.000 1.403 130 V CA -0.259 61.989 62.300 -0.086 0.000 1.155 130 V CB -0.053 31.746 31.823 -0.039 0.000 1.140 130 V HN 0.382 nan 8.190 nan 0.000 0.505 131 T N 0.790 115.285 114.554 -0.097 0.000 2.759 131 T HA -0.184 4.166 4.350 -0.001 0.000 0.269 131 T C 2.067 176.757 174.700 -0.016 0.000 1.042 131 T CA 2.353 64.455 62.100 0.002 0.000 1.140 131 T CB -0.229 68.627 68.868 -0.021 0.000 0.864 131 T HN 0.621 nan 8.240 nan 0.000 0.455 132 S N 0.685 116.364 115.700 -0.034 0.000 2.370 132 S HA -0.111 4.359 4.470 -0.001 0.000 0.226 132 S C 2.081 176.653 174.600 -0.048 0.000 1.033 132 S CA 0.951 59.132 58.200 -0.032 0.000 1.011 132 S CB -0.258 62.926 63.200 -0.026 0.000 0.852 132 S HN 0.424 nan 8.310 nan 0.000 0.457 133 R N 0.853 121.316 120.500 -0.061 0.000 2.073 133 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 133 R C 2.043 178.274 176.300 -0.114 0.000 1.134 133 R CA 1.551 57.607 56.100 -0.074 0.000 0.952 133 R CB -0.381 29.878 30.300 -0.068 0.000 0.850 133 R HN 0.317 nan 8.270 nan 0.000 0.433 134 V N 0.754 120.563 119.914 -0.175 0.000 2.273 134 V HA -0.135 3.984 4.120 -0.001 0.000 0.242 134 V C 2.380 178.344 176.094 -0.215 0.000 1.035 134 V CA 1.626 63.739 62.300 -0.312 0.000 1.013 134 V CB -0.619 30.745 31.823 -0.764 0.000 0.652 134 V HN 0.342 nan 8.190 nan 0.000 0.452 135 R N 0.588 121.016 120.500 -0.119 0.000 2.211 135 R HA -0.102 4.238 4.340 -0.001 0.000 0.240 135 R C 1.727 178.001 176.300 -0.044 0.000 1.144 135 R CA 1.152 57.228 56.100 -0.039 0.000 0.992 135 R CB -0.514 29.794 30.300 0.013 0.000 0.869 135 R HN 0.511 nan 8.270 nan 0.000 0.462 136 A N 1.937 124.722 122.820 -0.058 0.000 2.305 136 A HA -0.044 4.275 4.320 -0.001 0.000 0.236 136 A C 0.857 178.407 177.584 -0.056 0.000 1.392 136 A CA 0.061 52.069 52.037 -0.048 0.000 1.205 136 A CB -0.494 18.479 19.000 -0.046 0.000 0.881 136 A HN 0.299 nan 8.150 nan 0.000 0.558 137 R N -0.153 120.311 120.500 -0.061 0.000 2.568 137 R HA 0.322 4.661 4.340 -0.001 0.000 0.288 137 R C 0.285 176.565 176.300 -0.034 0.000 1.077 137 R CA 0.050 56.117 56.100 -0.055 0.000 1.102 137 R CB -1.140 29.116 30.300 -0.072 0.000 1.278 137 R HN 0.621 nan 8.270 nan 0.000 0.560 138 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 138 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 138 Q CA 0.000 55.792 55.803 -0.017 0.000 1.022 138 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481