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 3fkb_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.054 176.094 -0.066 0.000 1.182 6 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 6 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 7 N N 1.555 120.166 118.700 -0.148 0.000 2.521 7 N HA 0.110 4.847 4.740 -0.006 0.000 0.188 7 N C 1.180 176.621 175.510 -0.115 0.000 1.146 7 N CA 0.753 53.656 53.050 -0.245 0.000 0.893 7 N CB -0.047 38.063 38.487 -0.628 0.000 0.975 7 N HN 0.552 nan 8.380 nan 0.000 0.451 8 K N 0.843 121.200 120.400 -0.070 0.000 2.374 8 K HA 0.073 4.389 4.320 -0.006 0.000 0.196 8 K C 0.356 176.944 176.600 -0.020 0.000 1.023 8 K CA -0.114 56.152 56.287 -0.035 0.000 1.103 8 K CB 0.379 32.857 32.500 -0.036 0.000 0.848 8 K HN 0.391 nan 8.250 nan 0.000 0.528 9 E N 1.650 121.840 120.200 -0.017 0.000 2.442 9 E HA -0.029 4.317 4.350 -0.006 0.000 0.262 9 E C -0.596 175.982 176.600 -0.036 0.000 1.004 9 E CA 0.367 56.754 56.400 -0.021 0.000 0.928 9 E CB 0.579 30.269 29.700 -0.016 0.000 0.937 9 E HN 0.024 nan 8.360 nan 0.000 0.446 10 R N 1.746 122.221 120.500 -0.042 0.000 2.837 10 R HA 0.468 4.805 4.340 -0.006 0.000 0.271 10 R C -0.944 175.324 176.300 -0.055 0.000 0.993 10 R CA -0.786 55.279 56.100 -0.057 0.000 0.931 10 R CB 2.373 32.644 30.300 -0.048 0.000 1.206 10 R HN 0.493 nan 8.270 nan 0.000 0.474 11 T N 0.741 115.252 114.554 -0.071 0.000 2.900 11 T HA 0.500 4.847 4.350 -0.006 0.000 0.303 11 T C -1.787 172.908 174.700 -0.009 0.000 1.142 11 T CA -0.575 61.501 62.100 -0.040 0.000 1.007 11 T CB 1.032 69.836 68.868 -0.107 0.000 1.156 11 T HN 0.379 nan 8.240 nan 0.000 0.490 12 F N 4.452 124.350 119.950 -0.087 0.000 2.420 12 F HA 0.773 5.296 4.527 -0.005 0.000 0.342 12 F C -1.446 174.277 175.800 -0.129 0.000 1.113 12 F CA -0.780 57.158 58.000 -0.104 0.000 1.059 12 F CB 0.698 39.655 39.000 -0.072 0.000 1.128 12 F HN 0.403 nan 8.300 nan 0.000 0.475 13 L N 6.143 126.712 121.223 -1.091 0.000 2.386 13 L HA 0.792 5.128 4.340 -0.006 0.000 0.271 13 L C -0.850 175.342 176.870 -1.130 0.000 0.993 13 L CA -1.123 53.226 54.840 -0.818 0.000 0.819 13 L CB 1.975 43.755 42.059 -0.465 0.000 1.294 13 L HN 0.764 nan 8.230 nan 0.000 0.414 14 A N 2.930 125.318 122.820 -0.720 0.000 2.332 14 A HA 0.680 4.997 4.320 -0.006 0.000 0.300 14 A C -0.709 176.751 177.584 -0.207 0.000 1.153 14 A CA -0.484 51.225 52.037 -0.547 0.000 0.764 14 A CB 1.422 20.108 19.000 -0.525 0.000 1.174 14 A HN 0.381 nan 8.150 nan 0.000 0.467 15 V N 4.343 124.173 119.914 -0.140 0.000 2.387 15 V HA 0.100 4.216 4.120 -0.006 0.000 0.260 15 V C 0.578 176.668 176.094 -0.008 0.000 1.054 15 V CA -0.103 62.177 62.300 -0.034 0.000 0.967 15 V CB 0.112 31.925 31.823 -0.017 0.000 1.036 15 V HN 0.915 nan 8.190 nan 0.000 0.481 16 K N 5.802 126.234 120.400 0.053 0.000 2.187 16 K HA 0.178 4.495 4.320 -0.006 0.000 0.247 16 K C -1.483 175.144 176.600 0.045 0.000 1.019 16 K CA -1.178 55.163 56.287 0.090 0.000 0.893 16 K CB 0.092 32.734 32.500 0.237 0.000 1.025 16 K HN 0.237 nan 8.250 nan 0.000 0.500 17 P HA -0.278 nan 4.420 nan 0.000 0.218 17 P C 0.537 177.847 177.300 0.017 0.000 1.152 17 P CA 1.654 64.656 63.100 -0.164 0.000 0.857 17 P CB 0.040 31.393 31.700 -0.579 0.000 0.787 18 D N -1.413 119.125 120.400 0.231 0.000 2.149 18 D HA -0.087 4.549 4.640 -0.006 0.000 0.201 18 D C 2.224 178.595 176.300 0.118 0.000 0.972 18 D CA 1.680 55.834 54.000 0.256 0.000 0.835 18 D CB -1.514 39.495 40.800 0.349 0.000 0.966 18 D HN 0.154 nan 8.370 nan 0.000 0.476 19 G N 0.976 109.835 108.800 0.098 0.000 2.418 19 G HA2 -0.166 3.791 3.960 -0.006 0.000 0.217 19 G HA3 -0.166 3.791 3.960 -0.006 0.000 0.217 19 G C 1.920 176.819 174.900 -0.001 0.000 1.158 19 G CA 1.165 46.285 45.100 0.033 0.000 0.771 19 G HN 0.295 nan 8.290 nan 0.000 0.545 20 V N 1.530 121.448 119.914 0.007 0.000 2.307 20 V HA -0.080 4.037 4.120 -0.006 0.000 0.245 20 V C 3.322 179.411 176.094 -0.008 0.000 1.045 20 V CA 1.917 64.212 62.300 -0.008 0.000 1.024 20 V CB -0.912 30.904 31.823 -0.011 0.000 0.651 20 V HN 0.448 nan 8.190 nan 0.000 0.449 21 A N 0.090 122.913 122.820 0.005 0.000 1.978 21 A HA -0.213 4.103 4.320 -0.006 0.000 0.220 21 A C 2.252 179.838 177.584 0.003 0.000 1.170 21 A CA 1.660 53.702 52.037 0.009 0.000 0.636 21 A CB -0.472 18.546 19.000 0.031 0.000 0.810 21 A HN 0.554 nan 8.150 nan 0.000 0.448 22 R N -1.163 119.335 120.500 -0.003 0.000 2.320 22 R HA 0.228 4.564 4.340 -0.006 0.000 0.211 22 R C 0.976 177.239 176.300 -0.062 0.000 0.931 22 R CA 0.421 56.506 56.100 -0.025 0.000 1.071 22 R CB -0.154 30.131 30.300 -0.025 0.000 1.025 22 R HN 0.634 nan 8.270 nan 0.000 0.495 23 G N 1.507 110.274 108.800 -0.056 0.000 2.272 23 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.280 23 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.280 23 G C 0.285 175.115 174.900 -0.116 0.000 1.067 23 G CA -0.093 44.967 45.100 -0.067 0.000 0.902 23 G HN 0.337 nan 8.290 nan 0.000 0.500 24 L N -0.553 120.588 121.223 -0.137 0.000 2.728 24 L HA 0.163 4.499 4.340 -0.006 0.000 0.238 24 L C 2.429 179.233 176.870 -0.110 0.000 1.143 24 L CA -0.240 54.473 54.840 -0.212 0.000 0.937 24 L CB 0.375 42.243 42.059 -0.319 0.000 1.225 24 L HN 0.220 nan 8.230 nan 0.000 0.507 25 V N 0.695 120.576 119.914 -0.054 0.000 2.261 25 V HA -0.219 3.897 4.120 -0.006 0.000 0.246 25 V C 2.607 178.709 176.094 0.014 0.000 1.047 25 V CA 2.400 64.695 62.300 -0.008 0.000 1.015 25 V CB -1.014 30.809 31.823 -0.000 0.000 0.642 25 V HN 0.589 nan 8.190 nan 0.000 0.446 26 G N -0.249 108.551 108.800 0.000 0.000 2.421 26 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.216 26 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.216 26 G C 1.483 176.394 174.900 0.020 0.000 1.171 26 G CA 1.112 46.223 45.100 0.018 0.000 0.775 26 G HN 0.562 nan 8.290 nan 0.000 0.543 27 E N 0.787 120.977 120.200 -0.017 0.000 2.070 27 E HA -0.146 4.201 4.350 -0.006 0.000 0.197 27 E C 2.360 178.975 176.600 0.025 0.000 1.004 27 E CA 1.200 57.594 56.400 -0.010 0.000 0.805 27 E CB -0.447 29.197 29.700 -0.094 0.000 0.744 27 E HN 0.522 nan 8.360 nan 0.000 0.451 28 I N 0.056 120.646 120.570 0.033 0.000 2.202 28 I HA -0.225 3.942 4.170 -0.006 0.000 0.242 28 I C 2.414 178.630 176.117 0.164 0.000 1.091 28 I CA 1.061 62.416 61.300 0.093 0.000 1.368 28 I CB -0.260 37.814 38.000 0.124 0.000 1.058 28 I HN 0.166 nan 8.210 nan 0.000 0.410 29 I N 0.822 121.505 120.570 0.188 0.000 2.208 29 I HA -0.315 3.852 4.170 -0.006 0.000 0.245 29 I C 2.805 179.043 176.117 0.201 0.000 1.097 29 I CA 1.375 62.844 61.300 0.282 0.000 1.363 29 I CB -0.496 37.643 38.000 0.232 0.000 1.051 29 I HN 0.204 nan 8.210 nan 0.000 0.413 30 A N 0.886 123.767 122.820 0.102 0.000 1.908 30 A HA -0.231 4.085 4.320 -0.006 0.000 0.218 30 A C 2.386 179.962 177.584 -0.012 0.000 1.181 30 A CA 1.599 53.667 52.037 0.052 0.000 0.627 30 A CB -0.600 18.418 19.000 0.029 0.000 0.818 30 A HN 0.336 nan 8.150 nan 0.000 0.445 31 R N -1.971 118.481 120.500 -0.079 0.000 2.091 31 R HA -0.165 4.172 4.340 -0.006 0.000 0.238 31 R C 1.971 178.074 176.300 -0.328 0.000 1.136 31 R CA 1.850 57.815 56.100 -0.226 0.000 0.959 31 R CB -0.478 29.620 30.300 -0.337 0.000 0.856 31 R HN 0.673 nan 8.270 nan 0.000 0.437 32 Y N 0.818 121.010 120.300 -0.180 0.000 2.314 32 Y HA -0.092 4.455 4.550 -0.005 0.000 0.293 32 Y C 2.153 177.929 175.900 -0.206 0.000 1.129 32 Y CA 0.963 58.848 58.100 -0.358 0.000 1.201 32 Y CB -0.090 37.711 38.460 -1.099 0.000 0.999 32 Y HN 0.111 nan 8.280 nan 0.000 0.541 33 E N 0.215 120.459 120.200 0.073 0.000 2.072 33 E HA -0.190 4.157 4.350 -0.006 0.000 0.191 33 E C 1.952 178.557 176.600 0.007 0.000 0.985 33 E CA 1.131 57.605 56.400 0.124 0.000 0.801 33 E CB -0.098 29.687 29.700 0.142 0.000 0.750 33 E HN 0.431 nan 8.360 nan 0.000 0.452 34 K N 0.742 121.115 120.400 -0.044 0.000 2.147 34 K HA -0.163 4.153 4.320 -0.006 0.000 0.205 34 K C 2.072 178.584 176.600 -0.146 0.000 1.049 34 K CA 0.948 57.185 56.287 -0.083 0.000 0.936 34 K CB -0.022 32.427 32.500 -0.085 0.000 0.722 34 K HN -0.145 nan 8.250 nan 0.000 0.446 35 K N -0.087 120.191 120.400 -0.203 0.000 2.211 35 K HA -0.102 4.215 4.320 -0.006 0.000 0.203 35 K C 1.061 177.382 176.600 -0.465 0.000 1.050 35 K CA 1.557 57.639 56.287 -0.342 0.000 0.945 35 K CB 0.116 32.378 32.500 -0.398 0.000 0.732 35 K HN 0.288 nan 8.250 nan 0.000 0.451 36 G N -1.719 106.888 108.800 -0.321 0.000 2.211 36 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.201 36 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.201 36 G C -0.149 174.681 174.900 -0.116 0.000 0.997 36 G CA -0.122 44.819 45.100 -0.267 0.000 0.652 36 G HN 0.119 nan 8.290 nan 0.000 0.500 37 F N 1.129 121.135 119.950 0.093 0.000 2.459 37 F HA 0.538 5.063 4.527 -0.004 0.000 0.346 37 F C 1.022 177.036 175.800 0.355 0.000 1.128 37 F CA -0.825 57.299 58.000 0.208 0.000 1.268 37 F CB 1.193 40.283 39.000 0.150 0.000 1.161 37 F HN -0.035 nan 8.300 nan 0.000 0.583 38 V N 4.640 124.879 119.914 0.542 0.000 2.439 38 V HA 0.199 4.316 4.120 -0.006 0.000 0.282 38 V C -0.244 175.928 176.094 0.129 0.000 1.039 38 V CA -0.915 61.576 62.300 0.317 0.000 0.913 38 V CB 1.496 33.427 31.823 0.181 0.000 0.983 38 V HN 0.509 nan 8.190 nan 0.000 0.460 39 L N 6.735 127.892 121.223 -0.110 0.000 2.369 39 L HA 0.259 4.595 4.340 -0.006 0.000 0.279 39 L C 0.833 177.492 176.870 -0.352 0.000 1.108 39 L CA 0.599 55.068 54.840 -0.618 0.000 0.852 39 L CB 1.170 42.941 42.059 -0.480 0.000 1.169 39 L HN 0.623 nan 8.230 nan 0.000 0.452 40 V N 1.909 121.586 119.914 -0.395 0.000 3.605 40 V HA 0.676 4.793 4.120 -0.006 0.000 0.284 40 V C 0.601 176.496 176.094 -0.331 0.000 1.386 40 V CA 0.470 62.608 62.300 -0.269 0.000 1.053 40 V CB -0.173 31.531 31.823 -0.199 0.000 0.857 40 V HN 0.804 nan 8.190 nan 0.000 0.436 41 G N 0.501 109.024 108.800 -0.462 0.000 2.766 41 G HA2 0.651 4.607 3.960 -0.006 0.000 0.297 41 G HA3 0.651 4.607 3.960 -0.006 0.000 0.297 41 G C -2.158 172.532 174.900 -0.349 0.000 1.431 41 G CA -0.497 44.267 45.100 -0.561 0.000 1.042 41 G HN 0.518 nan 8.290 nan 0.000 0.542 42 L N 1.307 122.549 121.223 0.030 0.000 2.592 42 L HA 0.885 5.221 4.340 -0.006 0.000 0.258 42 L C -1.141 175.871 176.870 0.236 0.000 0.926 42 L CA -0.613 54.309 54.840 0.137 0.000 0.885 42 L CB 2.048 44.097 42.059 -0.016 0.000 1.380 42 L HN 0.935 nan 8.230 nan 0.000 0.415 43 K N 3.137 123.657 120.400 0.200 0.000 2.622 43 K HA 0.412 4.728 4.320 -0.006 0.000 0.273 43 K C -2.037 174.595 176.600 0.054 0.000 0.957 43 K CA -0.920 55.430 56.287 0.104 0.000 0.861 43 K CB 1.397 33.946 32.500 0.081 0.000 1.405 43 K HN 0.647 nan 8.250 nan 0.000 0.406 44 Q N 3.256 123.075 119.800 0.032 0.000 2.256 44 Q HA 0.700 5.036 4.340 -0.006 0.000 0.257 44 Q C -1.111 174.897 176.000 0.014 0.000 0.936 44 Q CA -0.860 54.956 55.803 0.022 0.000 0.903 44 Q CB 1.179 29.925 28.738 0.013 0.000 1.263 44 Q HN 0.679 nan 8.270 nan 0.000 0.440 45 L N -0.287 120.949 121.223 0.023 0.000 2.720 45 L HA 0.705 5.042 4.340 -0.006 0.000 0.261 45 L C -1.568 175.310 176.870 0.013 0.000 1.046 45 L CA -1.227 53.618 54.840 0.008 0.000 0.886 45 L CB 1.689 43.747 42.059 -0.002 0.000 1.493 45 L HN 0.327 nan 8.230 nan 0.000 0.407 46 V N 1.438 121.342 119.914 -0.016 0.000 2.293 46 V HA 0.408 4.524 4.120 -0.006 0.000 0.275 46 V C -2.042 174.022 176.094 -0.051 0.000 1.021 46 V CA -1.315 60.968 62.300 -0.027 0.000 0.815 46 V CB 0.668 32.468 31.823 -0.038 0.000 1.025 46 V HN 0.664 nan 8.190 nan 0.000 0.448 47 P HA 0.086 nan 4.420 nan 0.000 0.264 47 P C 0.371 177.588 177.300 -0.139 0.000 1.179 47 P CA 0.346 63.358 63.100 -0.147 0.000 0.763 47 P CB 0.284 31.912 31.700 -0.119 0.000 0.806 48 T N -0.926 113.518 114.554 -0.184 0.000 2.874 48 T HA 0.243 4.590 4.350 -0.006 0.000 0.281 48 T C 1.163 175.791 174.700 -0.119 0.000 0.994 48 T CA -0.738 61.284 62.100 -0.131 0.000 1.015 48 T CB 1.147 69.936 68.868 -0.132 0.000 1.028 48 T HN 0.304 nan 8.240 nan 0.000 0.523 49 K N 0.281 120.638 120.400 -0.073 0.000 2.063 49 K HA -0.180 4.136 4.320 -0.006 0.000 0.208 49 K C 1.592 178.165 176.600 -0.045 0.000 1.048 49 K CA 1.832 58.093 56.287 -0.044 0.000 0.928 49 K CB -0.285 32.204 32.500 -0.018 0.000 0.713 49 K HN 0.619 nan 8.250 nan 0.000 0.442 50 D N 0.824 121.187 120.400 -0.062 0.000 2.104 50 D HA -0.187 4.449 4.640 -0.006 0.000 0.194 50 D C 1.933 178.167 176.300 -0.110 0.000 0.994 50 D CA 1.011 54.974 54.000 -0.061 0.000 0.830 50 D CB -0.188 40.569 40.800 -0.071 0.000 0.959 50 D HN 0.175 nan 8.370 nan 0.000 0.452 51 L N 1.128 122.225 121.223 -0.210 0.000 2.017 51 L HA -0.097 4.239 4.340 -0.006 0.000 0.208 51 L C 2.195 178.880 176.870 -0.309 0.000 1.073 51 L CA 1.933 56.547 54.840 -0.377 0.000 0.745 51 L CB -0.820 40.871 42.059 -0.613 0.000 0.894 51 L HN -0.040 nan 8.230 nan 0.000 0.432 52 A N -0.646 122.058 122.820 -0.193 0.000 1.877 52 A HA -0.230 4.087 4.320 -0.006 0.000 0.216 52 A C 2.146 179.798 177.584 0.113 0.000 1.186 52 A CA 1.887 53.909 52.037 -0.025 0.000 0.620 52 A CB -0.699 18.319 19.000 0.030 0.000 0.822 52 A HN 0.641 nan 8.150 nan 0.000 0.443 53 E N -0.113 120.148 120.200 0.102 0.000 2.150 53 E HA -0.095 4.252 4.350 -0.006 0.000 0.193 53 E C 2.203 178.975 176.600 0.287 0.000 0.985 53 E CA 1.170 57.738 56.400 0.280 0.000 0.814 53 E CB -0.133 29.747 29.700 0.300 0.000 0.752 53 E HN 0.584 nan 8.360 nan 0.000 0.466 54 S N 0.137 115.908 115.700 0.118 0.000 2.371 54 S HA -0.145 4.321 4.470 -0.006 0.000 0.224 54 S C 1.799 176.452 174.600 0.087 0.000 1.029 54 S CA 1.020 59.261 58.200 0.069 0.000 0.978 54 S CB -0.250 62.933 63.200 -0.029 0.000 0.833 54 S HN 0.366 nan 8.310 nan 0.000 0.466 55 H N 0.337 119.380 119.070 -0.045 0.000 2.352 55 H HA -0.079 4.474 4.556 -0.006 0.000 0.299 55 H C 0.589 175.904 175.328 -0.021 0.000 1.097 55 H CA 1.681 57.693 56.048 -0.060 0.000 1.311 55 H CB -0.179 29.515 29.762 -0.112 0.000 1.377 55 H HN 0.386 nan 8.280 nan 0.000 0.504 56 Y N -0.082 120.348 120.300 0.217 0.000 2.645 56 Y HA 0.402 4.948 4.550 -0.006 0.000 0.307 56 Y C 1.947 178.045 175.900 0.330 0.000 1.151 56 Y CA 0.129 58.378 58.100 0.249 0.000 1.291 56 Y CB -0.548 38.130 38.460 0.362 0.000 1.135 56 Y HN 0.368 nan 8.280 nan 0.000 0.523 57 A N 0.749 123.747 122.820 0.297 0.000 1.927 57 A HA -0.326 3.990 4.320 -0.006 0.000 0.220 57 A C 2.224 179.833 177.584 0.041 0.000 1.185 57 A CA 2.249 54.384 52.037 0.163 0.000 0.639 57 A CB -0.546 18.492 19.000 0.063 0.000 0.820 57 A HN 0.675 nan 8.150 nan 0.000 0.451 58 E N -0.744 119.437 120.200 -0.032 0.000 2.267 58 E HA -0.238 4.109 4.350 -0.006 0.000 0.197 58 E C 0.891 177.397 176.600 -0.156 0.000 0.998 58 E CA 1.599 57.906 56.400 -0.156 0.000 0.830 58 E CB -0.505 29.028 29.700 -0.278 0.000 0.751 58 E HN 0.874 nan 8.360 nan 0.000 0.491 59 H N -0.349 118.821 119.070 0.166 0.000 2.528 59 H HA 0.231 4.784 4.556 -0.006 0.000 0.282 59 H C 1.245 176.496 175.328 -0.128 0.000 1.097 59 H CA -0.267 55.851 56.048 0.117 0.000 1.121 59 H CB 0.598 30.569 29.762 0.349 0.000 1.590 59 H HN 0.043 nan 8.280 nan 0.000 0.553 60 K N 1.090 121.264 120.400 -0.376 0.000 2.160 60 K HA -0.164 4.153 4.320 -0.006 0.000 0.206 60 K C 0.973 177.155 176.600 -0.697 0.000 1.047 60 K CA 1.319 56.918 56.287 -1.146 0.000 0.930 60 K CB 0.304 32.388 32.500 -0.694 0.000 0.720 60 K HN 0.293 nan 8.250 nan 0.000 0.450 61 E N 0.386 120.382 120.200 -0.340 0.000 2.474 61 E HA 0.021 4.367 4.350 -0.006 0.000 0.195 61 E C 0.007 176.480 176.600 -0.212 0.000 1.039 61 E CA 0.103 56.367 56.400 -0.227 0.000 0.881 61 E CB 0.343 29.955 29.700 -0.147 0.000 0.970 61 E HN 0.167 nan 8.360 nan 0.000 0.486 62 R N 1.024 121.356 120.500 -0.281 0.000 2.539 62 R HA 0.123 4.459 4.340 -0.006 0.000 0.275 62 R C -1.598 174.427 176.300 -0.459 0.000 1.077 62 R CA -1.601 54.188 56.100 -0.520 0.000 1.097 62 R CB -0.236 29.394 30.300 -1.117 0.000 1.018 62 R HN -0.143 nan 8.270 nan 0.000 0.483 63 P HA -0.072 nan 4.420 nan 0.000 0.223 63 P C 0.542 177.793 177.300 -0.083 0.000 1.151 63 P CA 1.045 64.045 63.100 -0.167 0.000 0.787 63 P CB 0.055 31.713 31.700 -0.069 0.000 0.788 64 F N -4.300 115.671 119.950 0.035 0.000 2.727 64 F HA 0.345 4.868 4.527 -0.006 0.000 0.302 64 F C 1.612 177.425 175.800 0.021 0.000 1.097 64 F CA -1.082 56.917 58.000 -0.002 0.000 1.330 64 F CB -1.537 37.420 39.000 -0.072 0.000 1.084 64 F HN -0.208 nan 8.300 nan 0.000 0.578 65 F N 2.285 122.159 119.950 -0.127 0.000 2.095 65 F HA 0.000 4.524 4.527 -0.006 0.000 0.298 65 F C 2.397 178.235 175.800 0.063 0.000 1.104 65 F CA 2.011 60.010 58.000 -0.002 0.000 1.232 65 F CB -0.663 38.307 39.000 -0.049 0.000 0.987 65 F HN 0.108 nan 8.300 nan 0.000 0.475 66 G N -0.460 108.391 108.800 0.084 0.000 2.440 66 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.218 66 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.218 66 G C 1.859 176.736 174.900 -0.037 0.000 1.154 66 G CA 0.763 45.859 45.100 -0.008 0.000 0.767 66 G HN 0.624 nan 8.290 nan 0.000 0.552 67 G N 0.692 109.506 108.800 0.023 0.000 2.408 67 G HA2 -0.107 3.850 3.960 -0.006 0.000 0.217 67 G HA3 -0.107 3.850 3.960 -0.006 0.000 0.217 67 G C 1.812 176.728 174.900 0.027 0.000 1.150 67 G CA 0.684 45.807 45.100 0.039 0.000 0.776 67 G HN 0.427 nan 8.290 nan 0.000 0.542 68 L N 0.180 121.367 121.223 -0.060 0.000 2.046 68 L HA -0.090 4.247 4.340 -0.006 0.000 0.208 68 L C 2.991 179.858 176.870 -0.004 0.000 1.077 68 L CA 0.563 55.303 54.840 -0.167 0.000 0.747 68 L CB -0.466 41.236 42.059 -0.595 0.000 0.896 68 L HN 0.097 nan 8.230 nan 0.000 0.432 69 V N -1.132 118.712 119.914 -0.116 0.000 2.307 69 V HA -0.236 3.880 4.120 -0.006 0.000 0.245 69 V C 2.554 178.670 176.094 0.037 0.000 1.045 69 V CA 1.918 64.200 62.300 -0.031 0.000 1.024 69 V CB -0.286 31.376 31.823 -0.268 0.000 0.651 69 V HN 0.356 nan 8.190 nan 0.000 0.449 70 S N -0.248 115.469 115.700 0.028 0.000 2.368 70 S HA -0.186 4.281 4.470 -0.006 0.000 0.225 70 S C 1.794 176.460 174.600 0.110 0.000 1.030 70 S CA 1.854 60.091 58.200 0.061 0.000 0.999 70 S CB -0.431 62.809 63.200 0.067 0.000 0.844 70 S HN 0.581 nan 8.310 nan 0.000 0.459 71 F N 1.671 121.637 119.950 0.027 0.000 2.163 71 F HA 0.130 4.653 4.527 -0.006 0.000 0.297 71 F C 1.856 177.706 175.800 0.084 0.000 1.094 71 F CA 0.733 58.761 58.000 0.047 0.000 1.290 71 F CB -0.284 38.739 39.000 0.039 0.000 1.017 71 F HN 0.110 nan 8.300 nan 0.000 0.483 72 I N 0.061 120.684 120.570 0.090 0.000 2.916 72 I HA -0.198 3.968 4.170 -0.006 0.000 0.267 72 I C 1.501 177.600 176.117 -0.031 0.000 1.263 72 I CA 1.690 63.021 61.300 0.052 0.000 1.471 72 I CB -0.286 37.913 38.000 0.333 0.000 1.089 72 I HN 0.363 nan 8.210 nan 0.000 0.468 73 T N -3.745 110.782 114.554 -0.044 0.000 3.054 73 T HA 0.093 4.439 4.350 -0.006 0.000 0.255 73 T C 1.605 176.252 174.700 -0.088 0.000 1.035 73 T CA 0.350 62.417 62.100 -0.055 0.000 0.941 73 T CB -0.137 68.711 68.868 -0.032 0.000 1.026 73 T HN 0.356 nan 8.240 nan 0.000 0.533 74 S N 0.262 115.867 115.700 -0.158 0.000 2.522 74 S HA 0.500 4.967 4.470 -0.006 0.000 0.227 74 S C 1.081 175.594 174.600 -0.146 0.000 0.986 74 S CA 0.167 58.280 58.200 -0.146 0.000 0.929 74 S CB -0.160 62.936 63.200 -0.173 0.000 0.769 74 S HN 0.905 nan 8.310 nan 0.000 0.529 75 G N 0.958 109.656 108.800 -0.170 0.000 2.488 75 G HA2 0.520 4.477 3.960 -0.006 0.000 0.301 75 G HA3 0.520 4.477 3.960 -0.006 0.000 0.301 75 G C -3.492 171.352 174.900 -0.092 0.000 1.339 75 G CA -1.103 43.926 45.100 -0.119 0.000 0.803 75 G HN 0.061 nan 8.290 nan 0.000 0.482 76 P HA 0.397 nan 4.420 nan 0.000 0.268 76 P C -0.622 176.662 177.300 -0.027 0.000 1.205 76 P CA 0.019 63.100 63.100 -0.032 0.000 0.771 76 P CB 1.666 33.352 31.700 -0.022 0.000 0.858 77 V N 3.616 123.533 119.914 0.006 0.000 2.735 77 V HA 0.254 4.371 4.120 -0.006 0.000 0.310 77 V C 0.104 176.209 176.094 0.018 0.000 1.061 77 V CA -0.836 61.476 62.300 0.019 0.000 0.913 77 V CB 2.590 34.466 31.823 0.088 0.000 1.005 77 V HN 0.245 nan 8.190 nan 0.000 0.428 78 V N 3.831 123.736 119.914 -0.015 0.000 2.311 78 V HA 0.673 4.789 4.120 -0.006 0.000 0.275 78 V C 0.468 176.518 176.094 -0.074 0.000 1.022 78 V CA -0.415 61.876 62.300 -0.016 0.000 0.830 78 V CB 1.326 33.144 31.823 -0.008 0.000 1.012 78 V HN 0.989 nan 8.190 nan 0.000 0.452 79 A N 7.806 130.606 122.820 -0.033 0.000 2.309 79 A HA 0.971 5.287 4.320 -0.006 0.000 0.298 79 A C -0.239 177.414 177.584 0.115 0.000 1.165 79 A CA -0.431 51.560 52.037 -0.077 0.000 0.821 79 A CB 0.687 19.733 19.000 0.077 0.000 1.102 79 A HN 0.931 nan 8.150 nan 0.000 0.500 80 M N 1.060 120.581 119.600 -0.132 0.000 2.569 80 M HA 0.719 5.196 4.480 -0.006 0.000 0.279 80 M C -1.665 174.424 176.300 -0.351 0.000 1.253 80 M CA -0.859 54.343 55.300 -0.165 0.000 0.867 80 M CB 2.064 34.541 32.600 -0.204 0.000 1.727 80 M HN 0.189 nan 8.290 nan 0.000 0.467 81 V N 1.706 121.324 119.914 -0.493 0.000 2.531 81 V HA 0.629 4.745 4.120 -0.006 0.000 0.301 81 V C -1.468 174.325 176.094 -0.502 0.000 1.034 81 V CA -0.331 61.721 62.300 -0.412 0.000 0.865 81 V CB 1.929 33.471 31.823 -0.469 0.000 0.995 81 V HN 0.722 nan 8.190 nan 0.000 0.424 82 F N 2.247 122.039 119.950 -0.263 0.000 2.508 82 F HA 0.603 5.127 4.527 -0.006 0.000 0.325 82 F C 0.250 175.939 175.800 -0.186 0.000 1.090 82 F CA -0.486 57.389 58.000 -0.208 0.000 0.945 82 F CB 2.012 40.842 39.000 -0.284 0.000 1.156 82 F HN 0.506 nan 8.300 nan 0.000 0.463 83 E N 1.519 121.791 120.200 0.122 0.000 2.199 83 E HA 0.732 5.079 4.350 -0.006 0.000 0.269 83 E C -0.660 176.080 176.600 0.234 0.000 0.899 83 E CA -0.673 55.776 56.400 0.082 0.000 0.772 83 E CB 1.965 31.695 29.700 0.051 0.000 1.155 83 E HN 0.858 nan 8.360 nan 0.000 0.408 84 G N 2.798 111.709 108.800 0.185 0.000 2.328 84 G HA2 0.032 3.989 3.960 -0.006 0.000 0.299 84 G HA3 0.032 3.989 3.960 -0.006 0.000 0.299 84 G C -1.483 173.603 174.900 0.310 0.000 1.435 84 G CA -1.019 44.349 45.100 0.446 0.000 0.865 84 G HN 0.527 nan 8.290 nan 0.000 0.601 85 K N 0.094 120.736 120.400 0.404 0.000 2.484 85 K HA 0.407 4.724 4.320 -0.006 0.000 0.280 85 K C 1.397 178.169 176.600 0.286 0.000 1.013 85 K CA 1.138 57.580 56.287 0.258 0.000 1.029 85 K CB 0.057 32.733 32.500 0.293 0.000 0.902 85 K HN 2.145 nan 8.250 nan 0.000 0.481 86 G N 2.947 111.831 108.800 0.140 0.000 2.296 86 G HA2 -0.295 3.662 3.960 -0.006 0.000 0.282 86 G HA3 -0.295 3.662 3.960 -0.006 0.000 0.282 86 G C 0.631 175.565 174.900 0.057 0.000 1.014 86 G CA 0.478 45.642 45.100 0.106 0.000 0.812 86 G HN 0.589 nan 8.290 nan 0.000 0.508 87 V N -0.617 119.234 119.914 -0.106 0.000 2.469 87 V HA -0.199 3.917 4.120 -0.006 0.000 0.251 87 V C 2.746 178.659 176.094 -0.301 0.000 1.064 87 V CA 2.724 64.695 62.300 -0.548 0.000 1.066 87 V CB -0.145 31.180 31.823 -0.830 0.000 0.667 87 V HN 0.412 nan 8.190 nan 0.000 0.461 88 V N 0.497 120.328 119.914 -0.139 0.000 2.237 88 V HA -0.224 3.893 4.120 -0.006 0.000 0.245 88 V C 2.807 178.887 176.094 -0.022 0.000 1.046 88 V CA 2.317 64.575 62.300 -0.071 0.000 1.007 88 V CB -1.319 30.488 31.823 -0.027 0.000 0.638 88 V HN 0.638 nan 8.190 nan 0.000 0.445 89 A N -0.876 121.949 122.820 0.009 0.000 1.930 89 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 89 A C 2.548 180.170 177.584 0.064 0.000 1.175 89 A CA 2.147 54.208 52.037 0.039 0.000 0.627 89 A CB -0.726 18.302 19.000 0.046 0.000 0.815 89 A HN 0.483 nan 8.150 nan 0.000 0.443 90 S N -0.355 115.398 115.700 0.089 0.000 2.368 90 S HA -0.020 4.447 4.470 -0.006 0.000 0.224 90 S C 2.190 176.899 174.600 0.182 0.000 1.029 90 S CA 1.505 59.809 58.200 0.172 0.000 0.988 90 S CB -0.465 62.952 63.200 0.363 0.000 0.838 90 S HN 0.802 nan 8.310 nan 0.000 0.462 91 A N 2.240 125.134 122.820 0.123 0.000 1.933 91 A HA -0.063 4.253 4.320 -0.006 0.000 0.218 91 A C 2.268 179.951 177.584 0.165 0.000 1.175 91 A CA 1.133 53.293 52.037 0.206 0.000 0.628 91 A CB -0.549 18.425 19.000 -0.043 0.000 0.814 91 A HN 0.472 nan 8.150 nan 0.000 0.444 92 R N -1.024 119.531 120.500 0.091 0.000 2.075 92 R HA -0.089 4.247 4.340 -0.006 0.000 0.232 92 R C 2.058 178.405 176.300 0.077 0.000 1.126 92 R CA 1.366 57.514 56.100 0.080 0.000 0.963 92 R CB -1.143 29.193 30.300 0.060 0.000 0.858 92 R HN 0.536 nan 8.270 nan 0.000 0.435 93 L N 0.852 122.120 121.223 0.074 0.000 2.093 93 L HA -0.056 4.281 4.340 -0.006 0.000 0.208 93 L C 2.174 179.069 176.870 0.041 0.000 1.085 93 L CA 1.603 56.475 54.840 0.054 0.000 0.755 93 L CB -0.365 41.726 42.059 0.054 0.000 0.904 93 L HN 0.083 nan 8.230 nan 0.000 0.435 94 M N -1.423 118.212 119.600 0.057 0.000 2.296 94 M HA -0.154 4.322 4.480 -0.006 0.000 0.265 94 M C 2.071 178.374 176.300 0.005 0.000 1.064 94 M CA 1.510 56.807 55.300 -0.005 0.000 1.109 94 M CB -0.207 32.349 32.600 -0.073 0.000 1.396 94 M HN 0.267 nan 8.290 nan 0.000 0.430 95 I N -0.654 119.959 120.570 0.071 0.000 2.400 95 I HA 0.028 4.195 4.170 -0.006 0.000 0.248 95 I C 1.402 177.548 176.117 0.048 0.000 1.109 95 I CA 0.866 62.215 61.300 0.081 0.000 1.425 95 I CB -0.203 37.865 38.000 0.114 0.000 1.094 95 I HN 0.477 nan 8.210 nan 0.000 0.425 96 G N 0.381 109.204 108.800 0.038 0.000 2.341 96 G HA2 -0.078 3.878 3.960 -0.006 0.000 0.196 96 G HA3 -0.078 3.878 3.960 -0.006 0.000 0.196 96 G C -0.645 174.272 174.900 0.028 0.000 1.231 96 G CA -0.300 44.812 45.100 0.021 0.000 1.155 96 G HN 0.355 nan 8.290 nan 0.000 0.529 97 V N -2.798 117.127 119.914 0.019 0.000 3.103 97 V HA 0.839 4.955 4.120 -0.006 0.000 0.318 97 V C 1.604 177.708 176.094 0.016 0.000 1.114 97 V CA 0.869 63.181 62.300 0.019 0.000 1.020 97 V CB 0.893 32.721 31.823 0.010 0.000 1.085 97 V HN 1.393 nan 8.190 nan 0.000 0.446 98 T N 1.036 115.597 114.554 0.012 0.000 2.649 98 T HA -0.249 4.098 4.350 -0.006 0.000 0.268 98 T C 0.945 175.633 174.700 -0.020 0.000 1.036 98 T CA 2.571 64.669 62.100 -0.003 0.000 1.157 98 T CB -0.598 68.258 68.868 -0.020 0.000 0.861 98 T HN 0.883 nan 8.240 nan 0.000 0.445 99 N N 1.662 120.349 118.700 -0.022 0.000 2.406 99 N HA 0.099 4.835 4.740 -0.006 0.000 0.251 99 N C -2.288 173.213 175.510 -0.016 0.000 1.069 99 N CA -1.877 51.156 53.050 -0.028 0.000 0.947 99 N CB 1.626 40.096 38.487 -0.029 0.000 1.111 99 N HN -0.035 nan 8.380 nan 0.000 0.497 100 P HA -0.149 nan 4.420 nan 0.000 0.218 100 P C 1.089 178.380 177.300 -0.014 0.000 1.148 100 P CA 1.002 64.099 63.100 -0.005 0.000 0.822 100 P CB 0.271 31.975 31.700 0.006 0.000 0.784 101 L N -1.619 119.594 121.223 -0.017 0.000 2.275 101 L HA -0.087 4.250 4.340 -0.006 0.000 0.215 101 L C 2.084 178.941 176.870 -0.021 0.000 1.119 101 L CA 1.231 56.059 54.840 -0.020 0.000 0.790 101 L CB -0.751 41.297 42.059 -0.019 0.000 0.919 101 L HN -0.025 nan 8.230 nan 0.000 0.443 102 A N -1.453 121.356 122.820 -0.019 0.000 2.308 102 A HA 0.165 4.482 4.320 -0.006 0.000 0.217 102 A C 1.024 178.598 177.584 -0.017 0.000 1.216 102 A CA -0.111 51.916 52.037 -0.017 0.000 0.864 102 A CB 0.047 19.039 19.000 -0.014 0.000 0.902 102 A HN 0.215 nan 8.150 nan 0.000 0.499 103 S N 1.011 116.699 115.700 -0.020 0.000 2.545 103 S HA 0.526 4.992 4.470 -0.006 0.000 0.275 103 S C 0.535 175.114 174.600 -0.035 0.000 1.299 103 S CA -0.127 58.059 58.200 -0.022 0.000 1.048 103 S CB 1.130 64.319 63.200 -0.018 0.000 0.938 103 S HN 0.645 nan 8.310 nan 0.000 0.496 104 A N 5.127 127.926 122.820 -0.036 0.000 2.425 104 A HA 0.456 4.773 4.320 -0.006 0.000 0.249 104 A C -2.139 175.405 177.584 -0.068 0.000 1.084 104 A CA -1.378 50.632 52.037 -0.045 0.000 0.781 104 A CB -0.412 18.566 19.000 -0.037 0.000 1.019 104 A HN 0.541 nan 8.150 nan 0.000 0.490 105 P HA 0.230 nan 4.420 nan 0.000 0.268 105 P C 0.876 178.114 177.300 -0.104 0.000 1.205 105 P CA 1.385 64.422 63.100 -0.105 0.000 0.771 105 P CB 1.010 32.657 31.700 -0.090 0.000 0.858 106 G N 1.617 110.335 108.800 -0.137 0.000 2.339 106 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.209 106 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.209 106 G C 0.294 175.121 174.900 -0.121 0.000 1.015 106 G CA 0.250 45.278 45.100 -0.119 0.000 0.635 106 G HN 0.869 nan 8.290 nan 0.000 0.499 107 S N 0.367 116.001 115.700 -0.110 0.000 2.652 107 S HA 0.721 5.187 4.470 -0.006 0.000 0.270 107 S C 1.568 176.108 174.600 -0.099 0.000 1.243 107 S CA -0.134 58.017 58.200 -0.083 0.000 0.999 107 S CB 1.664 64.835 63.200 -0.048 0.000 0.973 107 S HN 0.360 nan 8.310 nan 0.000 0.544 108 I N 0.914 121.468 120.570 -0.026 0.000 2.142 108 I HA -0.181 3.986 4.170 -0.006 0.000 0.240 108 I C 2.931 179.100 176.117 0.087 0.000 1.078 108 I CA 1.409 62.756 61.300 0.079 0.000 1.343 108 I CB -0.329 37.760 38.000 0.148 0.000 1.046 108 I HN 0.691 nan 8.210 nan 0.000 0.405 109 R N 0.507 121.042 120.500 0.059 0.000 2.115 109 R HA -0.061 4.275 4.340 -0.006 0.000 0.230 109 R C 2.401 178.691 176.300 -0.016 0.000 1.111 109 R CA 1.204 57.337 56.100 0.054 0.000 0.976 109 R CB -0.592 29.735 30.300 0.045 0.000 0.870 109 R HN 0.450 nan 8.270 nan 0.000 0.445 110 G N 0.995 109.757 108.800 -0.064 0.000 2.422 110 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.218 110 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.218 110 G C 0.839 175.631 174.900 -0.178 0.000 1.146 110 G CA 0.859 45.901 45.100 -0.098 0.000 0.769 110 G HN 0.215 nan 8.290 nan 0.000 0.547 111 D N -0.409 119.788 120.400 -0.337 0.000 2.271 111 D HA 0.081 4.717 4.640 -0.006 0.000 0.206 111 D C 1.293 177.180 176.300 -0.688 0.000 0.967 111 D CA 0.504 54.123 54.000 -0.636 0.000 0.867 111 D CB 0.065 40.212 40.800 -1.088 0.000 0.960 111 D HN 0.415 nan 8.370 nan 0.000 0.509 112 F N -0.152 119.795 119.950 -0.005 0.000 2.767 112 F HA 0.356 4.879 4.527 -0.006 0.000 0.323 112 F C 1.303 177.105 175.800 0.003 0.000 1.091 112 F CA -0.519 57.481 58.000 0.001 0.000 1.192 112 F CB 0.520 39.524 39.000 0.006 0.000 1.056 112 F HN -0.232 nan 8.300 nan 0.000 0.571 113 G N 0.101 108.982 108.800 0.135 0.000 2.473 113 G HA2 0.534 4.491 3.960 -0.006 0.000 0.321 113 G HA3 0.534 4.491 3.960 -0.006 0.000 0.321 113 G C 0.141 175.061 174.900 0.034 0.000 1.200 113 G CA -0.058 45.092 45.100 0.085 0.000 0.963 113 G HN 0.058 nan 8.290 nan 0.000 0.483 114 V N -3.093 116.832 119.914 0.019 0.000 3.380 114 V HA 0.359 4.475 4.120 -0.006 0.000 0.277 114 V C -0.276 175.807 176.094 -0.018 0.000 1.590 114 V CA 0.248 62.547 62.300 -0.001 0.000 1.019 114 V CB 0.805 32.629 31.823 0.002 0.000 0.828 114 V HN 0.506 nan 8.190 nan 0.000 0.427 115 D N 0.007 120.390 120.400 -0.028 0.000 2.646 115 D HA 0.460 5.096 4.640 -0.006 0.000 0.245 115 D C 0.958 177.215 176.300 -0.071 0.000 1.099 115 D CA -0.159 53.807 54.000 -0.056 0.000 0.849 115 D CB 2.893 43.649 40.800 -0.074 0.000 1.448 115 D HN -0.116 nan 8.370 nan 0.000 0.489 116 V N 3.297 123.159 119.914 -0.086 0.000 2.392 116 V HA -0.138 3.978 4.120 -0.006 0.000 0.249 116 V C 2.231 178.242 176.094 -0.139 0.000 1.059 116 V CA 2.352 64.589 62.300 -0.106 0.000 1.051 116 V CB -0.351 31.393 31.823 -0.130 0.000 0.658 116 V HN 0.756 nan 8.190 nan 0.000 0.455 117 G N -0.539 108.155 108.800 -0.176 0.000 2.744 117 G HA2 -0.070 3.887 3.960 -0.006 0.000 0.211 117 G HA3 -0.070 3.887 3.960 -0.006 0.000 0.211 117 G C 0.959 175.655 174.900 -0.339 0.000 1.143 117 G CA -0.065 44.883 45.100 -0.252 0.000 0.788 117 G HN 0.354 nan 8.290 nan 0.000 0.534 118 R N 0.960 121.328 120.500 -0.221 0.000 2.681 118 R HA 0.119 4.455 4.340 -0.006 0.000 0.277 118 R C -0.042 176.241 176.300 -0.028 0.000 1.563 118 R CA -0.374 55.624 56.100 -0.170 0.000 1.673 118 R CB 0.204 30.416 30.300 -0.147 0.000 1.258 118 R HN 0.375 nan 8.270 nan 0.000 0.650 119 N N 0.824 119.529 118.700 0.009 0.000 2.313 119 N HA 0.036 4.772 4.740 -0.006 0.000 0.207 119 N C 1.010 176.577 175.510 0.096 0.000 1.141 119 N CA -0.194 52.885 53.050 0.049 0.000 0.830 119 N CB -0.150 38.360 38.487 0.040 0.000 1.008 119 N HN 0.493 nan 8.380 nan 0.000 0.481 120 I N -2.033 118.608 120.570 0.118 0.000 4.381 120 I HA -0.384 3.783 4.170 -0.006 0.000 0.070 120 I C 0.277 176.464 176.117 0.117 0.000 0.586 120 I CA 1.755 63.129 61.300 0.123 0.000 1.055 120 I CB -0.839 37.233 38.000 0.120 0.000 0.943 120 I HN 0.367 nan 8.210 nan 0.000 0.171 121 I N -0.194 120.445 120.570 0.115 0.000 2.913 121 I HA 0.684 4.850 4.170 -0.006 0.000 0.302 121 I C -0.499 175.681 176.117 0.105 0.000 1.246 121 I CA -0.220 61.135 61.300 0.092 0.000 1.010 121 I CB 2.311 40.364 38.000 0.089 0.000 1.259 121 I HN 0.070 nan 8.210 nan 0.000 0.434 122 G N 3.750 112.601 108.800 0.085 0.000 2.687 122 G HA2 0.680 4.636 3.960 -0.006 0.000 0.301 122 G HA3 0.680 4.636 3.960 -0.006 0.000 0.301 122 G C -1.113 173.829 174.900 0.070 0.000 1.416 122 G CA -0.540 44.638 45.100 0.129 0.000 1.005 122 G HN 0.905 nan 8.290 nan 0.000 0.509 123 G N 0.178 109.026 108.800 0.079 0.000 2.511 123 G HA2 0.553 4.509 3.960 -0.006 0.000 0.318 123 G HA3 0.553 4.509 3.960 -0.006 0.000 0.318 123 G C 0.050 175.012 174.900 0.102 0.000 1.210 123 G CA -0.425 44.698 45.100 0.038 0.000 0.969 123 G HN 0.753 nan 8.290 nan 0.000 0.484 124 S N 0.197 115.962 115.700 0.109 0.000 2.558 124 S HA 0.082 4.548 4.470 -0.006 0.000 0.288 124 S C 1.007 175.650 174.600 0.071 0.000 1.318 124 S CA 0.237 58.504 58.200 0.113 0.000 1.056 124 S CB 1.158 64.425 63.200 0.111 0.000 0.853 124 S HN 0.781 nan 8.310 nan 0.000 0.505 125 D N 0.116 120.557 120.400 0.068 0.000 2.349 125 D HA 0.048 4.684 4.640 -0.006 0.000 0.215 125 D C 0.536 176.861 176.300 0.042 0.000 1.016 125 D CA 0.144 54.178 54.000 0.057 0.000 0.870 125 D CB -0.024 40.814 40.800 0.064 0.000 0.917 125 D HN 0.434 nan 8.370 nan 0.000 0.524 126 S N -2.101 113.621 115.700 0.036 0.000 2.611 126 S HA 0.304 4.771 4.470 -0.006 0.000 0.268 126 S C 0.545 175.159 174.600 0.023 0.000 1.156 126 S CA -0.428 57.788 58.200 0.027 0.000 0.817 126 S CB 1.239 64.454 63.200 0.024 0.000 1.122 126 S HN -0.202 nan 8.310 nan 0.000 0.466 127 V N 1.107 121.031 119.914 0.017 0.000 2.343 127 V HA -0.107 4.010 4.120 -0.006 0.000 0.247 127 V C 2.770 178.874 176.094 0.017 0.000 1.051 127 V CA 2.666 64.973 62.300 0.013 0.000 1.036 127 V CB -1.112 30.716 31.823 0.008 0.000 0.654 127 V HN 1.018 nan 8.190 nan 0.000 0.451 128 E N 0.686 120.895 120.200 0.016 0.000 2.038 128 E HA -0.204 4.142 4.350 -0.006 0.000 0.195 128 E C 2.296 178.907 176.600 0.019 0.000 1.000 128 E CA 2.116 58.525 56.400 0.014 0.000 0.803 128 E CB -0.402 29.305 29.700 0.011 0.000 0.750 128 E HN 0.526 nan 8.360 nan 0.000 0.448 129 S N -0.062 115.651 115.700 0.022 0.000 2.383 129 S HA -0.085 4.381 4.470 -0.006 0.000 0.227 129 S C 1.981 176.609 174.600 0.047 0.000 1.026 129 S CA 0.848 59.063 58.200 0.026 0.000 0.981 129 S CB -0.424 62.791 63.200 0.025 0.000 0.818 129 S HN 0.512 nan 8.310 nan 0.000 0.472 130 A N 2.862 125.715 122.820 0.055 0.000 1.877 130 A HA -0.158 4.158 4.320 -0.006 0.000 0.216 130 A C 1.917 179.543 177.584 0.070 0.000 1.186 130 A CA 1.590 53.675 52.037 0.080 0.000 0.620 130 A CB -0.685 18.347 19.000 0.053 0.000 0.822 130 A HN 0.445 nan 8.150 nan 0.000 0.443 131 N N -0.575 118.151 118.700 0.043 0.000 2.223 131 N HA -0.141 4.596 4.740 -0.006 0.000 0.185 131 N C 1.819 177.353 175.510 0.040 0.000 1.016 131 N CA 1.340 54.412 53.050 0.036 0.000 0.863 131 N CB -0.453 38.047 38.487 0.022 0.000 0.983 131 N HN 0.626 nan 8.380 nan 0.000 0.429 132 R N 1.256 121.777 120.500 0.034 0.000 2.073 132 R HA -0.021 4.316 4.340 -0.006 0.000 0.229 132 R C 1.630 177.954 176.300 0.040 0.000 1.120 132 R CA 1.176 57.293 56.100 0.028 0.000 0.967 132 R CB 0.083 30.393 30.300 0.017 0.000 0.862 132 R HN 0.263 nan 8.270 nan 0.000 0.436 133 E N 0.207 120.434 120.200 0.045 0.000 2.106 133 E HA -0.156 4.191 4.350 -0.006 0.000 0.192 133 E C 2.020 178.609 176.600 -0.019 0.000 0.984 133 E CA 1.281 57.689 56.400 0.014 0.000 0.806 133 E CB -0.033 29.645 29.700 -0.037 0.000 0.750 133 E HN 0.382 nan 8.360 nan 0.000 0.458 134 I N 1.034 121.648 120.570 0.074 0.000 2.226 134 I HA -0.268 3.898 4.170 -0.006 0.000 0.245 134 I C 2.467 178.708 176.117 0.207 0.000 1.100 134 I CA 0.991 62.404 61.300 0.188 0.000 1.374 134 I CB -0.248 37.828 38.000 0.127 0.000 1.057 134 I HN 0.093 nan 8.210 nan 0.000 0.413 135 A N 0.328 123.217 122.820 0.115 0.000 2.015 135 A HA -0.157 4.159 4.320 -0.006 0.000 0.219 135 A C 2.199 179.820 177.584 0.062 0.000 1.163 135 A CA 1.177 53.267 52.037 0.088 0.000 0.646 135 A CB -0.529 18.499 19.000 0.046 0.000 0.806 135 A HN 0.383 nan 8.150 nan 0.000 0.448 136 L N -2.114 119.136 121.223 0.045 0.000 2.072 136 L HA 0.031 4.367 4.340 -0.006 0.000 0.205 136 L C 1.912 178.691 176.870 -0.152 0.000 1.079 136 L CA 1.689 56.490 54.840 -0.065 0.000 0.752 136 L CB -0.518 41.491 42.059 -0.082 0.000 0.906 136 L HN 0.548 nan 8.230 nan 0.000 0.436 137 W N -1.715 119.454 121.300 -0.218 0.000 2.704 137 W HA 0.203 4.860 4.660 -0.005 0.000 0.266 137 W C 0.275 176.567 176.519 -0.378 0.000 1.266 137 W CA -0.192 56.964 57.345 -0.314 0.000 1.377 137 W CB -0.019 29.181 29.460 -0.433 0.000 1.082 137 W HN -0.140 nan 8.180 nan 0.000 0.608 138 F N 0.598 120.640 119.950 0.155 0.000 2.563 138 F HA 0.393 4.917 4.527 -0.006 0.000 0.316 138 F C 0.442 176.270 175.800 0.046 0.000 1.076 138 F CA -1.599 56.463 58.000 0.103 0.000 0.921 138 F CB 1.224 40.289 39.000 0.108 0.000 1.209 138 F HN -0.556 nan 8.300 nan 0.000 0.462 139 K N 2.934 123.462 120.400 0.214 0.000 2.144 139 K HA 0.248 4.565 4.320 -0.006 0.000 0.270 139 K C -1.899 174.780 176.600 0.132 0.000 1.005 139 K CA -1.449 54.910 56.287 0.120 0.000 0.932 139 K CB 0.987 33.530 32.500 0.072 0.000 1.021 139 K HN 0.221 nan 8.250 nan 0.000 0.462 140 P HA -0.263 nan 4.420 nan 0.000 0.216 140 P C 0.744 178.073 177.300 0.048 0.000 1.150 140 P CA 1.380 64.513 63.100 0.056 0.000 0.843 140 P CB 0.121 31.841 31.700 0.034 0.000 0.787 141 E N 0.226 120.457 120.200 0.050 0.000 2.472 141 E HA -0.171 4.176 4.350 -0.006 0.000 0.200 141 E C 0.948 177.581 176.600 0.055 0.000 1.046 141 E CA 0.910 57.335 56.400 0.041 0.000 0.871 141 E CB -0.640 29.080 29.700 0.035 0.000 0.806 141 E HN 0.424 nan 8.360 nan 0.000 0.533 142 E N 0.759 121.016 120.200 0.096 0.000 2.474 142 E HA 0.195 4.541 4.350 -0.006 0.000 0.195 142 E C 0.089 176.721 176.600 0.053 0.000 1.039 142 E CA -0.078 56.402 56.400 0.134 0.000 0.881 142 E CB 0.366 30.251 29.700 0.308 0.000 0.970 142 E HN 0.240 nan 8.360 nan 0.000 0.486 143 L N 1.782 123.002 121.223 -0.004 0.000 2.329 143 L HA 0.375 4.711 4.340 -0.006 0.000 0.279 143 L C -0.032 176.801 176.870 -0.062 0.000 1.014 143 L CA -0.858 53.927 54.840 -0.092 0.000 0.814 143 L CB 1.600 43.596 42.059 -0.106 0.000 1.257 143 L HN -0.046 nan 8.230 nan 0.000 0.424 144 L N 1.926 123.100 121.223 -0.081 0.000 2.483 144 L HA 0.087 4.423 4.340 -0.006 0.000 0.276 144 L C 1.304 178.150 176.870 -0.040 0.000 1.213 144 L CA 0.176 54.985 54.840 -0.052 0.000 0.843 144 L CB 0.798 42.823 42.059 -0.056 0.000 1.107 144 L HN 0.827 nan 8.230 nan 0.000 0.487 145 T N -2.644 111.896 114.554 -0.023 0.000 2.969 145 T HA 0.057 4.404 4.350 -0.006 0.000 0.250 145 T C 0.491 175.184 174.700 -0.011 0.000 1.021 145 T CA -0.292 61.798 62.100 -0.016 0.000 1.003 145 T CB 0.214 69.076 68.868 -0.010 0.000 1.040 145 T HN 0.550 nan 8.240 nan 0.000 0.492 146 E N 1.640 121.835 120.200 -0.009 0.000 2.055 146 E HA 0.504 4.851 4.350 -0.006 0.000 0.274 146 E C -1.489 175.112 176.600 0.001 0.000 0.949 146 E CA -0.524 55.875 56.400 -0.002 0.000 0.775 146 E CB 1.083 30.784 29.700 0.000 0.000 1.097 146 E HN 0.144 nan 8.360 nan 0.000 0.404 147 V N 5.235 125.153 119.914 0.008 0.000 2.495 147 V HA 0.350 4.466 4.120 -0.006 0.000 0.298 147 V C -0.221 175.895 176.094 0.037 0.000 1.031 147 V CA -0.757 61.556 62.300 0.021 0.000 0.871 147 V CB 1.701 33.538 31.823 0.023 0.000 0.988 147 V HN 0.578 nan 8.190 nan 0.000 0.432 148 K N 5.248 125.677 120.400 0.048 0.000 2.687 148 K HA 0.481 4.798 4.320 -0.006 0.000 0.197 148 K C -2.604 174.044 176.600 0.079 0.000 1.049 148 K CA -1.262 55.060 56.287 0.057 0.000 1.030 148 K CB 1.311 33.834 32.500 0.040 0.000 1.261 148 K HN 0.499 nan 8.250 nan 0.000 0.565 149 P HA 0.016 nan 4.420 nan 0.000 0.271 149 P C -0.713 176.642 177.300 0.091 0.000 1.244 149 P CA -0.440 62.746 63.100 0.144 0.000 0.793 149 P CB 0.468 32.337 31.700 0.282 0.000 0.984 150 N N 1.511 120.238 118.700 0.045 0.000 2.412 150 N HA -0.025 4.711 4.740 -0.006 0.000 0.254 150 N C -1.317 174.202 175.510 0.015 0.000 1.232 150 N CA -0.900 52.155 53.050 0.009 0.000 0.880 150 N CB 0.242 38.710 38.487 -0.033 0.000 1.076 150 N HN 0.273 nan 8.380 nan 0.000 0.458 151 P HA -0.074 nan 4.420 nan 0.000 0.234 151 P C -0.456 176.850 177.300 0.010 0.000 1.167 151 P CA 0.982 64.102 63.100 0.032 0.000 0.763 151 P CB 0.267 31.983 31.700 0.027 0.000 0.835 152 N N -0.623 118.061 118.700 -0.026 0.000 2.230 152 N HA 0.154 4.891 4.740 -0.006 0.000 0.202 152 N C 1.466 176.912 175.510 -0.107 0.000 1.119 152 N CA 0.031 53.052 53.050 -0.048 0.000 0.851 152 N CB 0.398 38.856 38.487 -0.047 0.000 0.990 152 N HN 0.260 nan 8.380 nan 0.000 0.497 153 L N -0.508 120.610 121.223 -0.175 0.000 2.253 153 L HA 0.125 4.462 4.340 -0.006 0.000 0.205 153 L C -0.225 176.336 176.870 -0.515 0.000 1.078 153 L CA 0.741 55.338 54.840 -0.404 0.000 0.805 153 L CB 0.107 41.800 42.059 -0.609 0.000 0.963 153 L HN 0.006 nan 8.230 nan 0.000 0.459 154 Y N -0.195 120.104 120.300 -0.001 0.000 2.429 154 Y HA 0.336 4.883 4.550 -0.004 0.000 0.342 154 Y C 0.345 176.249 175.900 0.006 0.000 1.004 154 Y CA -1.432 56.672 58.100 0.007 0.000 1.075 154 Y CB 1.160 39.631 38.460 0.018 0.000 1.214 154 Y HN -0.074 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.306 120.200 0.176 0.000 2.725 155 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 155 E CA 0.000 56.458 56.400 0.097 0.000 0.976 155 E CB 0.000 29.742 29.700 0.070 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440