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 2wdv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCHSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 R N 2.303 122.788 120.500 -0.025 0.000 2.404 2 R HA 0.866 5.206 4.340 0.001 0.000 0.291 2 R C -1.520 174.733 176.300 -0.079 0.000 1.025 2 R CA -0.503 55.575 56.100 -0.036 0.000 0.991 2 R CB 1.164 31.445 30.300 -0.033 0.000 1.053 2 R HN 0.838 nan 8.270 nan 0.000 0.479 3 L N 2.589 123.742 121.223 -0.117 0.000 2.346 3 L HA 0.471 4.811 4.340 0.001 0.000 0.276 3 L C -0.499 176.117 176.870 -0.423 0.000 1.006 3 L CA -0.635 54.036 54.840 -0.282 0.000 0.817 3 L CB 2.200 44.070 42.059 -0.314 0.000 1.272 3 L HN 0.577 nan 8.230 nan 0.000 0.421 4 E N 2.057 121.946 120.200 -0.519 0.000 2.199 4 E HA 0.593 4.943 4.350 0.001 0.000 0.269 4 E C -1.621 174.632 176.600 -0.579 0.000 0.899 4 E CA -0.550 55.599 56.400 -0.419 0.000 0.772 4 E CB 2.311 31.909 29.700 -0.170 0.000 1.155 4 E HN 0.207 nan 8.360 nan 0.000 0.408 5 F N 0.568 120.569 119.950 0.084 0.000 2.546 5 F HA 0.377 4.905 4.527 0.001 0.000 0.320 5 F C 0.292 176.168 175.800 0.128 0.000 1.076 5 F CA -0.894 57.159 58.000 0.089 0.000 0.928 5 F CB 2.179 41.225 39.000 0.076 0.000 1.189 5 F HN 0.197 nan 8.300 nan 0.000 0.465 6 S N 3.701 119.571 115.700 0.284 0.000 2.498 6 S HA 0.754 5.224 4.470 0.001 0.000 0.324 6 S C -0.906 173.831 174.600 0.229 0.000 1.071 6 S CA -0.389 57.943 58.200 0.220 0.000 1.113 6 S CB -0.150 63.128 63.200 0.130 0.000 0.976 6 S HN 0.494 nan 8.310 nan 0.000 0.462 7 I N 4.694 125.425 120.570 0.268 0.000 2.465 7 I HA 0.301 4.471 4.170 0.001 0.000 0.291 7 I C -0.620 175.641 176.117 0.241 0.000 1.014 7 I CA -1.079 60.352 61.300 0.219 0.000 1.093 7 I CB 1.502 39.583 38.000 0.134 0.000 1.267 7 I HN 0.618 nan 8.210 nan 0.000 0.431 8 Y N 6.799 127.149 120.300 0.083 0.000 2.721 8 Y HA 0.050 4.600 4.550 0.000 0.000 0.329 8 Y C 0.072 176.039 175.900 0.111 0.000 1.211 8 Y CA 0.402 58.552 58.100 0.083 0.000 1.512 8 Y CB 0.201 38.693 38.460 0.054 0.000 1.249 8 Y HN 0.429 nan 8.280 nan 0.000 0.549 9 R N 5.858 126.387 120.500 0.049 0.000 2.670 9 R HA 0.404 4.745 4.340 0.001 0.000 0.289 9 R C -1.987 174.384 176.300 0.118 0.000 0.965 9 R CA -1.180 55.001 56.100 0.136 0.000 0.899 9 R CB 1.859 32.221 30.300 0.103 0.000 1.173 9 R HN 0.783 nan 8.270 nan 0.000 0.456 10 Y N 1.400 121.745 120.300 0.074 0.000 2.436 10 Y HA 0.334 4.884 4.550 0.000 0.000 0.327 10 Y C -1.731 174.210 175.900 0.068 0.000 1.138 10 Y CA -0.890 57.240 58.100 0.050 0.000 1.042 10 Y CB 1.878 40.397 38.460 0.099 0.000 1.302 10 Y HN 0.654 nan 8.280 nan 0.000 0.439 11 N N 7.891 126.128 118.700 -0.772 0.000 2.533 11 N HA 0.424 5.164 4.740 0.001 0.000 0.289 11 N C -2.600 172.438 175.510 -0.786 0.000 1.103 11 N CA -2.436 50.249 53.050 -0.609 0.000 0.877 11 N CB 2.644 40.984 38.487 -0.244 0.000 1.419 11 N HN 0.365 nan 8.380 nan 0.000 0.517 12 P HA -0.052 nan 4.420 nan 0.000 0.222 12 P C -0.103 177.103 177.300 -0.158 0.000 1.147 12 P CA 1.067 63.959 63.100 -0.347 0.000 0.790 12 P CB 0.483 32.163 31.700 -0.034 0.000 0.780 13 D N -1.009 119.304 120.400 -0.145 0.000 2.340 13 D HA 0.039 4.680 4.640 0.001 0.000 0.220 13 D C 1.504 177.757 176.300 -0.078 0.000 1.039 13 D CA 0.430 54.382 54.000 -0.079 0.000 0.866 13 D CB 0.746 41.511 40.800 -0.057 0.000 0.913 13 D HN 0.134 nan 8.370 nan 0.000 0.523 14 V N -0.180 119.663 119.914 -0.119 0.000 3.245 14 V HA 0.042 4.163 4.120 0.001 0.000 0.246 14 V C -0.108 175.938 176.094 -0.080 0.000 1.487 14 V CA 0.165 62.413 62.300 -0.086 0.000 1.154 14 V CB 1.547 33.323 31.823 -0.079 0.000 0.971 14 V HN -0.075 nan 8.190 nan 0.000 0.443 15 D N 0.432 120.755 120.400 -0.129 0.000 2.185 15 D HA 0.238 4.879 4.640 0.001 0.000 0.247 15 D C 0.252 176.572 176.300 0.034 0.000 1.027 15 D CA -0.248 53.718 54.000 -0.056 0.000 0.861 15 D CB 2.303 43.062 40.800 -0.068 0.000 1.202 15 D HN -0.030 nan 8.370 nan 0.000 0.453 16 D N 1.011 121.445 120.400 0.056 0.000 2.084 16 D HA -0.015 4.625 4.640 0.001 0.000 0.196 16 D C 0.239 176.615 176.300 0.127 0.000 0.985 16 D CA 0.897 54.941 54.000 0.074 0.000 0.826 16 D CB 0.559 41.382 40.800 0.039 0.000 0.978 16 D HN 0.483 nan 8.370 nan 0.000 0.456 17 A N -0.805 122.090 122.820 0.124 0.000 2.504 17 A HA 0.676 4.996 4.320 0.001 0.000 0.285 17 A C -2.638 175.031 177.584 0.142 0.000 1.261 17 A CA -0.978 51.127 52.037 0.115 0.000 0.741 17 A CB 0.825 19.838 19.000 0.022 0.000 1.327 17 A HN -0.088 nan 8.150 nan 0.000 0.441 18 P HA 0.573 nan 4.420 nan 0.000 0.276 18 P C -1.105 176.068 177.300 -0.212 0.000 1.244 18 P CA -0.247 62.782 63.100 -0.119 0.000 0.801 18 P CB 0.633 32.090 31.700 -0.405 0.000 1.006 19 R N 0.797 121.138 120.500 -0.266 0.000 2.707 19 R HA 0.684 5.025 4.340 0.001 0.000 0.272 19 R C -0.716 175.471 176.300 -0.188 0.000 1.011 19 R CA -1.012 54.981 56.100 -0.178 0.000 0.893 19 R CB 0.818 31.070 30.300 -0.079 0.000 1.233 19 R HN 0.152 nan 8.270 nan 0.000 0.464 20 M N 1.505 121.045 119.600 -0.101 0.000 2.247 20 M HA 0.289 4.770 4.480 0.001 0.000 0.326 20 M C -0.249 176.055 176.300 0.005 0.000 1.134 20 M CA 0.050 55.339 55.300 -0.018 0.000 1.136 20 M CB 0.957 33.568 32.600 0.018 0.000 1.454 20 M HN 0.771 nan 8.290 nan 0.000 0.467 21 Q N 0.743 120.577 119.800 0.057 0.000 2.309 21 Q HA 0.308 4.649 4.340 0.001 0.000 0.273 21 Q C -1.781 174.226 176.000 0.010 0.000 1.040 21 Q CA -0.675 55.125 55.803 -0.006 0.000 0.834 21 Q CB 2.083 30.801 28.738 -0.034 0.000 1.345 21 Q HN 0.561 nan 8.270 nan 0.000 0.414 22 D N 2.340 122.688 120.400 -0.086 0.000 2.345 22 D HA 0.283 4.923 4.640 0.001 0.000 0.247 22 D C -1.154 175.049 176.300 -0.162 0.000 1.108 22 D CA 0.661 54.641 54.000 -0.033 0.000 0.894 22 D CB 0.575 41.355 40.800 -0.034 0.000 1.203 22 D HN 0.360 nan 8.370 nan 0.000 0.430 23 Y N -0.154 120.217 120.300 0.119 0.000 2.470 23 Y HA 0.285 4.835 4.550 0.000 0.000 0.341 23 Y C 0.230 176.227 175.900 0.162 0.000 1.021 23 Y CA -0.630 57.566 58.100 0.160 0.000 1.025 23 Y CB 2.372 40.970 38.460 0.230 0.000 1.266 23 Y HN 0.070 nan 8.280 nan 0.000 0.448 24 T N 4.234 118.955 114.554 0.278 0.000 2.856 24 T HA 0.624 4.974 4.350 0.001 0.000 0.283 24 T C -1.774 173.048 174.700 0.202 0.000 1.008 24 T CA -0.525 61.669 62.100 0.157 0.000 0.997 24 T CB 1.102 70.012 68.868 0.070 0.000 0.992 24 T HN 0.377 nan 8.240 nan 0.000 0.454 25 L N 3.073 124.387 121.223 0.152 0.000 2.439 25 L HA 0.478 4.818 4.340 0.001 0.000 0.270 25 L C -0.598 176.320 176.870 0.081 0.000 0.972 25 L CA -0.507 54.431 54.840 0.163 0.000 0.836 25 L CB 1.765 44.001 42.059 0.294 0.000 1.255 25 L HN 0.424 nan 8.230 nan 0.000 0.404 26 E N 4.279 124.518 120.200 0.065 0.000 2.081 26 E HA 0.402 4.753 4.350 0.001 0.000 0.270 26 E C -0.444 176.180 176.600 0.040 0.000 1.180 26 E CA 0.051 56.475 56.400 0.039 0.000 0.926 26 E CB 0.900 30.620 29.700 0.034 0.000 1.035 26 E HN 0.631 nan 8.360 nan 0.000 0.418 27 A N 3.325 126.165 122.820 0.032 0.000 2.324 27 A HA 0.221 4.541 4.320 0.001 0.000 0.330 27 A C -0.082 177.515 177.584 0.021 0.000 1.165 27 A CA -0.825 51.232 52.037 0.034 0.000 0.813 27 A CB 0.847 19.871 19.000 0.040 0.000 1.197 27 A HN 0.391 nan 8.150 nan 0.000 0.484 28 D N 1.486 121.899 120.400 0.021 0.000 2.389 28 D HA 0.003 4.643 4.640 0.001 0.000 0.263 28 D C 1.058 177.364 176.300 0.011 0.000 1.255 28 D CA 0.525 54.534 54.000 0.015 0.000 0.914 28 D CB 0.552 41.361 40.800 0.015 0.000 1.116 28 D HN 0.649 nan 8.370 nan 0.000 0.502 29 E N 2.468 122.672 120.200 0.007 0.000 2.049 29 E HA -0.193 4.157 4.350 0.001 0.000 0.198 29 E C 1.869 178.471 176.600 0.004 0.000 1.007 29 E CA 1.569 57.972 56.400 0.004 0.000 0.809 29 E CB -0.109 29.591 29.700 0.001 0.000 0.749 29 E HN 0.708 nan 8.360 nan 0.000 0.450 30 G N 0.891 109.694 108.800 0.005 0.000 2.404 30 G HA2 -0.231 3.729 3.960 0.001 0.000 0.215 30 G HA3 -0.231 3.729 3.960 0.001 0.000 0.215 30 G C 0.959 175.862 174.900 0.005 0.000 1.174 30 G CA 0.283 45.385 45.100 0.004 0.000 0.780 30 G HN 0.161 nan 8.290 nan 0.000 0.537 31 R N 0.603 121.107 120.500 0.007 0.000 2.560 31 R HA 0.311 4.651 4.340 0.001 0.000 0.270 31 R C -1.443 174.863 176.300 0.010 0.000 1.074 31 R CA -0.524 55.581 56.100 0.008 0.000 1.140 31 R CB 0.751 31.057 30.300 0.009 0.000 1.073 31 R HN 0.081 nan 8.270 nan 0.000 0.527 32 D N 3.164 123.570 120.400 0.010 0.000 2.217 32 D HA 0.244 4.884 4.640 0.001 0.000 0.243 32 D C -0.118 176.190 176.300 0.013 0.000 1.054 32 D CA -0.507 53.500 54.000 0.012 0.000 0.838 32 D CB 1.190 41.996 40.800 0.009 0.000 1.162 32 D HN 0.521 nan 8.370 nan 0.000 0.472 33 M N 0.766 120.377 119.600 0.019 0.000 2.823 33 M HA 0.594 5.075 4.480 0.001 0.000 0.282 33 M C -0.605 175.704 176.300 0.015 0.000 1.177 33 M CA -0.922 54.388 55.300 0.017 0.000 0.871 33 M CB 1.486 34.098 32.600 0.020 0.000 1.595 33 M HN 0.019 nan 8.290 nan 0.000 0.524 34 M N 1.409 121.012 119.600 0.005 0.000 2.537 34 M HA 0.288 4.769 4.480 0.001 0.000 0.324 34 M C 0.528 176.816 176.300 -0.019 0.000 1.187 34 M CA -0.746 54.552 55.300 -0.004 0.000 0.993 34 M CB 1.490 34.084 32.600 -0.010 0.000 1.666 34 M HN 0.959 nan 8.290 nan 0.000 0.461 35 L N 2.657 123.861 121.223 -0.030 0.000 2.081 35 L HA -0.195 4.145 4.340 0.001 0.000 0.212 35 L C 1.802 178.581 176.870 -0.151 0.000 1.080 35 L CA 1.928 56.719 54.840 -0.080 0.000 0.754 35 L CB -0.806 41.206 42.059 -0.079 0.000 0.893 35 L HN 0.750 nan 8.230 nan 0.000 0.433 36 L N -0.457 120.702 121.223 -0.106 0.000 2.083 36 L HA -0.215 4.125 4.340 0.001 0.000 0.209 36 L C 2.138 178.952 176.870 -0.092 0.000 1.083 36 L CA 1.897 56.674 54.840 -0.104 0.000 0.752 36 L CB -1.015 41.029 42.059 -0.026 0.000 0.899 36 L HN 0.377 nan 8.230 nan 0.000 0.433 37 D N -0.049 120.316 120.400 -0.057 0.000 2.104 37 D HA -0.229 4.411 4.640 0.001 0.000 0.194 37 D C 2.125 178.382 176.300 -0.073 0.000 0.994 37 D CA 1.638 55.615 54.000 -0.038 0.000 0.830 37 D CB -0.153 40.639 40.800 -0.013 0.000 0.959 37 D HN 0.520 nan 8.370 nan 0.000 0.452 38 A N 1.374 124.128 122.820 -0.110 0.000 1.865 38 A HA -0.165 4.155 4.320 0.001 0.000 0.217 38 A C 2.485 179.880 177.584 -0.316 0.000 1.191 38 A CA 1.068 53.004 52.037 -0.168 0.000 0.623 38 A CB -0.986 17.885 19.000 -0.215 0.000 0.826 38 A HN 0.182 nan 8.150 nan 0.000 0.444 39 L N -0.642 120.311 121.223 -0.450 0.000 2.043 39 L HA -0.229 4.111 4.340 0.001 0.000 0.212 39 L C 2.553 179.180 176.870 -0.405 0.000 1.075 39 L CA 1.533 55.970 54.840 -0.672 0.000 0.752 39 L CB -0.505 40.948 42.059 -1.011 0.000 0.891 39 L HN 0.420 nan 8.230 nan 0.000 0.432 40 I N -0.862 119.629 120.570 -0.131 0.000 2.315 40 I HA -0.305 3.866 4.170 0.001 0.000 0.248 40 I C 2.584 178.724 176.117 0.038 0.000 1.117 40 I CA 1.208 62.567 61.300 0.099 0.000 1.404 40 I CB -0.161 37.898 38.000 0.098 0.000 1.071 40 I HN 0.385 nan 8.210 nan 0.000 0.419 41 Q N 0.481 120.265 119.800 -0.026 0.000 2.016 41 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 41 Q C 2.393 178.385 176.000 -0.014 0.000 0.978 41 Q CA 1.291 57.089 55.803 -0.007 0.000 0.833 41 Q CB -0.123 28.614 28.738 -0.001 0.000 0.895 41 Q HN 0.472 nan 8.270 nan 0.000 0.427 42 L N 0.868 122.037 121.223 -0.091 0.000 2.137 42 L HA -0.270 4.071 4.340 0.001 0.000 0.213 42 L C 2.436 179.287 176.870 -0.031 0.000 1.085 42 L CA 1.304 56.078 54.840 -0.111 0.000 0.760 42 L CB -0.398 41.430 42.059 -0.386 0.000 0.893 42 L HN 0.179 nan 8.230 nan 0.000 0.434 43 K N 0.174 120.581 120.400 0.011 0.000 2.288 43 K HA -0.143 4.177 4.320 0.001 0.000 0.201 43 K C 1.810 178.453 176.600 0.071 0.000 1.048 43 K CA 0.864 57.206 56.287 0.091 0.000 0.956 43 K CB 0.177 32.798 32.500 0.202 0.000 0.746 43 K HN 0.386 nan 8.250 nan 0.000 0.461 44 E N 0.163 120.397 120.200 0.056 0.000 2.107 44 E HA -0.189 4.161 4.350 0.001 0.000 0.191 44 E C 1.790 178.423 176.600 0.055 0.000 0.982 44 E CA 0.998 57.426 56.400 0.048 0.000 0.809 44 E CB 0.099 29.823 29.700 0.040 0.000 0.756 44 E HN 0.089 nan 8.360 nan 0.000 0.459 45 K N 1.237 121.678 120.400 0.068 0.000 2.076 45 K HA -0.092 4.228 4.320 0.001 0.000 0.204 45 K C 0.042 176.707 176.600 0.108 0.000 1.051 45 K CA 1.206 57.545 56.287 0.087 0.000 0.949 45 K CB 0.353 32.917 32.500 0.108 0.000 0.726 45 K HN -0.075 nan 8.250 nan 0.000 0.443 46 D N -0.265 120.215 120.400 0.133 0.000 2.438 46 D HA 0.263 4.903 4.640 0.001 0.000 0.257 46 D C -2.238 174.130 176.300 0.113 0.000 1.148 46 D CA -2.572 51.518 54.000 0.150 0.000 0.902 46 D CB 1.564 42.531 40.800 0.279 0.000 1.062 46 D HN -0.081 nan 8.370 nan 0.000 0.518 47 P HA -0.108 nan 4.420 nan 0.000 0.222 47 P C 1.060 178.395 177.300 0.060 0.000 1.147 47 P CA 0.788 63.924 63.100 0.060 0.000 0.790 47 P CB 0.133 31.857 31.700 0.040 0.000 0.780 48 S N -1.654 114.090 115.700 0.073 0.000 2.607 48 S HA 0.019 4.489 4.470 0.001 0.000 0.224 48 S C 0.648 175.303 174.600 0.092 0.000 0.969 48 S CA -0.213 58.027 58.200 0.066 0.000 0.927 48 S CB -1.023 62.212 63.200 0.059 0.000 0.772 48 S HN -0.025 nan 8.310 nan 0.000 0.533 49 L N 2.833 124.130 121.223 0.123 0.000 2.278 49 L HA 0.496 4.836 4.340 0.001 0.000 0.287 49 L C -0.538 176.463 176.870 0.218 0.000 1.072 49 L CA 0.082 55.023 54.840 0.168 0.000 0.819 49 L CB 0.799 42.934 42.059 0.127 0.000 1.176 49 L HN 0.076 nan 8.230 nan 0.000 0.435 50 S N 6.140 121.952 115.700 0.186 0.000 2.451 50 S HA 0.821 5.291 4.470 0.001 0.000 0.301 50 S C -0.864 173.866 174.600 0.217 0.000 1.116 50 S CA -0.314 57.937 58.200 0.086 0.000 1.093 50 S CB 0.568 63.787 63.200 0.032 0.000 1.017 50 S HN 0.491 nan 8.310 nan 0.000 0.482 51 F N -0.200 119.736 119.950 -0.024 0.000 2.703 51 F HA 0.613 5.140 4.527 0.001 0.000 0.308 51 F C -0.782 174.999 175.800 -0.031 0.000 1.126 51 F CA -1.452 56.528 58.000 -0.034 0.000 0.959 51 F CB 1.049 40.012 39.000 -0.061 0.000 1.297 51 F HN 0.233 nan 8.300 nan 0.000 0.441 52 R N 2.165 122.695 120.500 0.049 0.000 2.457 52 R HA 0.751 5.092 4.340 0.001 0.000 0.284 52 R C -0.611 175.718 176.300 0.048 0.000 1.024 52 R CA -0.989 55.098 56.100 -0.021 0.000 1.025 52 R CB 1.383 31.685 30.300 0.004 0.000 1.063 52 R HN 0.852 nan 8.270 nan 0.000 0.493 53 R N 0.297 120.793 120.500 -0.006 0.000 2.664 53 R HA 0.258 4.598 4.340 0.001 0.000 0.260 53 R C -1.383 174.918 176.300 0.001 0.000 1.062 53 R CA -0.568 55.553 56.100 0.034 0.000 0.902 53 R CB 1.281 31.646 30.300 0.109 0.000 1.258 53 R HN 0.666 nan 8.270 nan 0.000 0.465 54 S N 0.226 115.930 115.700 0.008 0.000 4.198 54 S HA 0.020 4.490 4.470 0.001 0.000 0.202 54 S C 1.412 176.014 174.600 0.004 0.000 1.124 54 S CA 0.601 58.801 58.200 -0.000 0.000 1.050 54 S CB -0.684 62.514 63.200 -0.003 0.000 1.401 54 S HN 0.844 nan 8.310 nan 0.000 0.589 55 C N 4.017 123.319 119.300 0.004 0.000 2.481 55 C HA 0.388 4.849 4.460 0.001 0.000 0.275 55 C C 1.542 176.534 174.990 0.005 0.000 1.419 55 C CA 0.974 59.994 59.018 0.003 0.000 1.773 55 C CB -1.502 26.239 27.740 0.001 0.000 1.862 55 C HN 0.897 nan 8.230 nan 0.000 0.530 56 R N 2.149 122.654 120.500 0.008 0.000 3.826 56 R HA -0.281 4.060 4.340 0.001 0.000 0.295 56 R C 0.221 176.522 176.300 0.002 0.000 1.200 56 R CA 2.168 58.273 56.100 0.008 0.000 0.818 56 R CB -3.350 26.957 30.300 0.013 0.000 1.216 56 R HN 0.893 nan 8.270 nan 0.000 0.513 57 E N -1.577 118.623 120.200 -0.001 0.000 2.810 57 E HA 0.283 4.633 4.350 0.001 0.000 0.214 57 E C 0.857 177.452 176.600 -0.008 0.000 0.980 57 E CA -0.289 56.109 56.400 -0.003 0.000 1.159 57 E CB 0.255 29.954 29.700 -0.002 0.000 1.047 57 E HN 0.674 nan 8.360 nan 0.000 0.484 58 G N 0.787 109.580 108.800 -0.010 0.000 2.176 58 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 58 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 58 G C 0.651 175.539 174.900 -0.020 0.000 1.024 58 G CA 0.463 45.553 45.100 -0.017 0.000 0.755 58 G HN 0.282 nan 8.290 nan 0.000 0.507 59 V N -0.612 119.293 119.914 -0.015 0.000 3.484 59 V HA -0.009 4.112 4.120 0.001 0.000 0.252 59 V C 2.730 178.817 176.094 -0.013 0.000 1.282 59 V CA 1.677 63.968 62.300 -0.016 0.000 1.104 59 V CB 0.282 32.099 31.823 -0.009 0.000 0.868 59 V HN 1.073 nan 8.190 nan 0.000 0.457 60 C N 0.061 119.357 119.300 -0.008 0.000 2.551 60 C HA 0.530 4.990 4.460 0.001 0.000 0.277 60 C C 2.124 177.113 174.990 -0.003 0.000 1.349 60 C CA 0.398 59.414 59.018 -0.002 0.000 1.750 60 C CB -0.186 27.555 27.740 0.001 0.000 2.058 60 C HN 0.889 nan 8.230 nan 0.000 0.518 61 G N 0.749 109.542 108.800 -0.012 0.000 2.176 61 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 61 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 61 G C 1.016 175.905 174.900 -0.019 0.000 0.979 61 G CA 0.756 45.843 45.100 -0.021 0.000 0.641 61 G HN 0.554 nan 8.290 nan 0.000 0.530 62 S N 0.964 116.661 115.700 -0.004 0.000 2.359 62 S HA -0.052 4.419 4.470 0.001 0.000 0.224 62 S C 1.318 175.917 174.600 -0.001 0.000 1.035 62 S CA 1.770 59.972 58.200 0.003 0.000 1.018 62 S CB -0.144 63.061 63.200 0.009 0.000 0.876 62 S HN 0.908 nan 8.310 nan 0.000 0.448 63 D N 0.621 121.020 120.400 -0.002 0.000 2.930 63 D HA 0.319 4.960 4.640 0.001 0.000 0.304 63 D C 0.046 176.330 176.300 -0.027 0.000 1.298 63 D CA -0.395 53.610 54.000 0.007 0.000 0.949 63 D CB -0.247 40.578 40.800 0.041 0.000 1.013 63 D HN 0.151 nan 8.370 nan 0.000 0.510 64 G N 0.767 109.534 108.800 -0.055 0.000 2.364 64 G HA2 0.515 4.476 3.960 0.001 0.000 0.267 64 G HA3 0.515 4.476 3.960 0.001 0.000 0.267 64 G C -0.358 174.498 174.900 -0.073 0.000 1.233 64 G CA -0.375 44.677 45.100 -0.080 0.000 0.885 64 G HN 0.401 nan 8.290 nan 0.000 0.490 65 L N 1.535 122.718 121.223 -0.067 0.000 2.376 65 L HA 0.411 4.751 4.340 0.001 0.000 0.258 65 L C -0.256 176.581 176.870 -0.057 0.000 1.013 65 L CA -1.219 53.580 54.840 -0.068 0.000 0.822 65 L CB 2.469 44.487 42.059 -0.068 0.000 1.388 65 L HN 0.453 nan 8.230 nan 0.000 0.413 66 N N 2.499 121.166 118.700 -0.055 0.000 2.437 66 N HA 0.391 5.131 4.740 0.001 0.000 0.243 66 N C -1.445 174.055 175.510 -0.016 0.000 1.041 66 N CA -0.244 52.788 53.050 -0.030 0.000 0.940 66 N CB 0.723 39.193 38.487 -0.030 0.000 1.133 66 N HN 0.527 nan 8.380 nan 0.000 0.506 67 M N 2.692 122.288 119.600 -0.007 0.000 2.205 67 M HA 0.228 4.709 4.480 0.001 0.000 0.344 67 M C 0.353 176.665 176.300 0.020 0.000 1.085 67 M CA -0.630 54.673 55.300 0.006 0.000 1.001 67 M CB 0.962 33.561 32.600 -0.001 0.000 1.626 67 M HN 0.354 nan 8.290 nan 0.000 0.442 68 N N 2.420 121.141 118.700 0.034 0.000 2.710 68 N HA -0.198 4.542 4.740 0.001 0.000 0.249 68 N C 0.730 176.258 175.510 0.030 0.000 1.059 68 N CA 1.634 54.705 53.050 0.035 0.000 0.720 68 N CB -1.076 37.429 38.487 0.031 0.000 0.983 68 N HN 1.212 nan 8.380 nan 0.000 0.544 69 G N -1.576 107.242 108.800 0.030 0.000 2.175 69 G HA2 -0.332 3.629 3.960 0.001 0.000 0.244 69 G HA3 -0.332 3.629 3.960 0.001 0.000 0.244 69 G C -0.035 174.886 174.900 0.035 0.000 0.982 69 G CA 0.672 45.792 45.100 0.034 0.000 0.641 69 G HN 0.656 nan 8.290 nan 0.000 0.527 70 K N 0.232 120.646 120.400 0.024 0.000 2.422 70 K HA 0.498 4.819 4.320 0.001 0.000 0.251 70 K C -0.644 175.959 176.600 0.005 0.000 0.933 70 K CA -0.908 55.390 56.287 0.020 0.000 0.798 70 K CB 0.782 33.290 32.500 0.014 0.000 1.238 70 K HN 0.058 nan 8.250 nan 0.000 0.428 71 N N 0.486 119.185 118.700 -0.001 0.000 2.525 71 N HA 0.483 5.223 4.740 0.001 0.000 0.271 71 N C -0.133 175.358 175.510 -0.032 0.000 1.194 71 N CA 0.178 53.215 53.050 -0.022 0.000 0.964 71 N CB 1.593 40.062 38.487 -0.031 0.000 1.126 71 N HN 0.813 nan 8.380 nan 0.000 0.452 72 G N -0.599 108.175 108.800 -0.042 0.000 2.428 72 G HA2 0.422 4.382 3.960 0.001 0.000 0.304 72 G HA3 0.422 4.382 3.960 0.001 0.000 0.304 72 G C -1.801 173.071 174.900 -0.046 0.000 1.303 72 G CA -0.758 44.317 45.100 -0.041 0.000 0.825 72 G HN 0.360 nan 8.290 nan 0.000 0.484 73 L N 0.739 121.937 121.223 -0.040 0.000 2.317 73 L HA 0.576 4.916 4.340 0.001 0.000 0.281 73 L C 1.627 178.476 176.870 -0.035 0.000 1.024 73 L CA -0.567 54.251 54.840 -0.038 0.000 0.810 73 L CB 1.899 43.938 42.059 -0.034 0.000 1.240 73 L HN 0.796 nan 8.230 nan 0.000 0.427 74 A N 1.584 124.381 122.820 -0.039 0.000 1.969 74 A HA -0.156 4.165 4.320 0.001 0.000 0.218 74 A C 2.154 179.715 177.584 -0.038 0.000 1.169 74 A CA 1.649 53.654 52.037 -0.052 0.000 0.635 74 A CB -0.789 18.162 19.000 -0.081 0.000 0.810 74 A HN 1.005 nan 8.150 nan 0.000 0.445 75 C N -0.904 118.383 119.300 -0.022 0.000 2.432 75 C HA 0.241 4.702 4.460 0.001 0.000 0.282 75 C C 1.802 176.785 174.990 -0.013 0.000 1.388 75 C CA 0.564 59.574 59.018 -0.012 0.000 1.777 75 C CB -1.541 26.197 27.740 -0.003 0.000 1.882 75 C HN 0.720 nan 8.230 nan 0.000 0.520 76 I N -1.654 118.906 120.570 -0.016 0.000 3.966 76 I HA 0.311 4.482 4.170 0.001 0.000 0.324 76 I C -0.454 175.655 176.117 -0.013 0.000 1.517 76 I CA -0.050 61.242 61.300 -0.014 0.000 1.117 76 I CB -0.154 37.837 38.000 -0.015 0.000 1.190 76 I HN -0.036 nan 8.210 nan 0.000 0.466 77 T N 5.288 119.832 114.554 -0.015 0.000 2.753 77 T HA 0.420 4.770 4.350 0.001 0.000 0.297 77 T C -2.580 172.118 174.700 -0.003 0.000 0.981 77 T CA -1.144 60.950 62.100 -0.010 0.000 0.956 77 T CB 1.073 69.934 68.868 -0.013 0.000 0.936 77 T HN 0.122 nan 8.240 nan 0.000 0.463 78 P HA 0.234 nan 4.420 nan 0.000 0.276 78 P C 1.059 178.371 177.300 0.020 0.000 1.230 78 P CA -0.621 62.484 63.100 0.009 0.000 0.776 78 P CB 0.618 32.322 31.700 0.006 0.000 0.888 79 I N 2.215 122.804 120.570 0.032 0.000 2.229 79 I HA -0.293 3.877 4.170 0.001 0.000 0.250 79 I C 2.334 178.470 176.117 0.032 0.000 1.096 79 I CA 2.404 63.736 61.300 0.053 0.000 1.358 79 I CB -1.812 36.229 38.000 0.069 0.000 1.047 79 I HN 0.440 nan 8.210 nan 0.000 0.422 80 S N 1.275 116.987 115.700 0.019 0.000 2.383 80 S HA -0.137 4.333 4.470 0.001 0.000 0.229 80 S C 2.058 176.663 174.600 0.009 0.000 1.030 80 S CA 1.177 59.383 58.200 0.010 0.000 1.002 80 S CB -0.512 62.692 63.200 0.007 0.000 0.829 80 S HN 0.427 nan 8.310 nan 0.000 0.467 81 A N 0.366 123.193 122.820 0.011 0.000 2.208 81 A HA 0.476 4.797 4.320 0.001 0.000 0.209 81 A C 1.986 179.577 177.584 0.012 0.000 1.161 81 A CA 0.468 52.511 52.037 0.009 0.000 0.782 81 A CB -0.401 18.603 19.000 0.006 0.000 0.816 81 A HN 0.586 nan 8.150 nan 0.000 0.477 82 L N -1.576 119.659 121.223 0.020 0.000 2.500 82 L HA 0.178 4.518 4.340 0.001 0.000 0.219 82 L C 0.639 177.518 176.870 0.015 0.000 1.057 82 L CA -0.237 54.619 54.840 0.026 0.000 0.854 82 L CB -0.191 41.898 42.059 0.050 0.000 1.078 82 L HN 0.205 nan 8.230 nan 0.000 0.480 83 N N 1.674 120.377 118.700 0.006 0.000 2.468 83 N HA 0.116 4.856 4.740 0.001 0.000 0.265 83 N C -0.901 174.597 175.510 -0.019 0.000 1.199 83 N CA 0.542 53.580 53.050 -0.020 0.000 0.928 83 N CB 0.465 38.934 38.487 -0.030 0.000 1.059 83 N HN 0.128 nan 8.380 nan 0.000 0.467 84 Q N 2.718 122.503 119.800 -0.025 0.000 2.359 84 Q HA 0.448 4.789 4.340 0.001 0.000 0.274 84 Q C -2.341 173.644 176.000 -0.025 0.000 1.074 84 Q CA -1.887 53.904 55.803 -0.019 0.000 0.810 84 Q CB 2.024 30.756 28.738 -0.010 0.000 1.342 84 Q HN 0.513 nan 8.270 nan 0.000 0.427 85 P HA -0.122 nan 4.420 nan 0.000 0.259 85 P C 0.529 177.816 177.300 -0.022 0.000 1.155 85 P CA 1.350 64.436 63.100 -0.022 0.000 0.759 85 P CB 0.097 31.788 31.700 -0.015 0.000 0.753 86 G N 1.451 110.235 108.800 -0.027 0.000 2.258 86 G HA2 -0.289 3.671 3.960 0.001 0.000 0.274 86 G HA3 -0.289 3.671 3.960 0.001 0.000 0.274 86 G C 0.042 174.928 174.900 -0.024 0.000 1.021 86 G CA 0.539 45.624 45.100 -0.025 0.000 0.798 86 G HN 0.618 nan 8.290 nan 0.000 0.507 87 K N -0.312 120.070 120.400 -0.030 0.000 2.375 87 K HA 0.633 4.954 4.320 0.001 0.000 0.249 87 K C 0.275 176.850 176.600 -0.042 0.000 0.942 87 K CA -0.756 55.517 56.287 -0.024 0.000 0.806 87 K CB 1.280 33.772 32.500 -0.013 0.000 1.227 87 K HN 0.222 nan 8.250 nan 0.000 0.430 88 K N 1.591 121.974 120.400 -0.027 0.000 2.154 88 K HA 0.382 4.702 4.320 0.001 0.000 0.264 88 K C -0.187 176.407 176.600 -0.010 0.000 1.008 88 K CA -0.415 55.849 56.287 -0.039 0.000 0.937 88 K CB 0.722 33.225 32.500 0.006 0.000 1.002 88 K HN 0.384 nan 8.250 nan 0.000 0.469 89 I N 2.464 123.025 120.570 -0.014 0.000 2.379 89 I HA 0.030 4.200 4.170 0.001 0.000 0.290 89 I C -0.553 175.677 176.117 0.188 0.000 1.063 89 I CA -0.612 60.750 61.300 0.103 0.000 1.351 89 I CB 0.863 38.977 38.000 0.190 0.000 1.410 89 I HN 0.203 nan 8.210 nan 0.000 0.505 90 V N 8.311 128.299 119.914 0.123 0.000 2.385 90 V HA 0.374 4.494 4.120 0.001 0.000 0.269 90 V C 0.094 176.245 176.094 0.094 0.000 1.043 90 V CA -0.327 62.042 62.300 0.114 0.000 0.906 90 V CB 0.804 32.677 31.823 0.083 0.000 0.995 90 V HN 0.452 nan 8.190 nan 0.000 0.467 91 I N 6.216 126.842 120.570 0.093 0.000 2.418 91 I HA 0.646 4.817 4.170 0.001 0.000 0.287 91 I C -0.007 176.143 176.117 0.054 0.000 1.008 91 I CA -0.429 60.892 61.300 0.035 0.000 1.104 91 I CB 1.626 39.605 38.000 -0.035 0.000 1.264 91 I HN 0.598 nan 8.210 nan 0.000 0.438 92 R N 5.289 125.792 120.500 0.005 0.000 2.808 92 R HA 0.596 4.936 4.340 0.001 0.000 0.272 92 R C -2.878 173.309 176.300 -0.187 0.000 0.995 92 R CA -2.001 54.062 56.100 -0.061 0.000 0.917 92 R CB 1.225 31.514 30.300 -0.018 0.000 1.217 92 R HN 0.196 nan 8.270 nan 0.000 0.471 93 P HA 0.031 nan 4.420 nan 0.000 0.270 93 P C -0.339 176.835 177.300 -0.209 0.000 1.223 93 P CA -0.282 62.640 63.100 -0.296 0.000 0.785 93 P CB 0.435 31.874 31.700 -0.434 0.000 0.923 94 L N 2.880 124.017 121.223 -0.143 0.000 2.543 94 L HA 0.031 4.371 4.340 0.001 0.000 0.285 94 L C -1.836 174.980 176.870 -0.089 0.000 1.236 94 L CA -1.200 53.581 54.840 -0.098 0.000 0.871 94 L CB -0.695 41.302 42.059 -0.103 0.000 1.121 94 L HN 0.269 nan 8.230 nan 0.000 0.501 95 P HA 0.148 nan 4.420 nan 0.000 0.275 95 P C 0.724 178.012 177.300 -0.019 0.000 1.228 95 P CA 0.360 63.412 63.100 -0.079 0.000 0.786 95 P CB 1.161 32.843 31.700 -0.031 0.000 0.927 96 G N 1.082 109.763 108.800 -0.198 0.000 2.253 96 G HA2 -0.218 3.742 3.960 0.001 0.000 0.251 96 G HA3 -0.218 3.742 3.960 0.001 0.000 0.251 96 G C -0.144 174.769 174.900 0.021 0.000 0.998 96 G CA -0.237 44.792 45.100 -0.118 0.000 0.621 96 G HN 0.455 nan 8.290 nan 0.000 0.524 97 L N 1.657 122.892 121.223 0.019 0.000 2.343 97 L HA 0.476 4.817 4.340 0.001 0.000 0.275 97 L C -1.801 175.056 176.870 -0.022 0.000 1.056 97 L CA -2.209 52.645 54.840 0.023 0.000 0.804 97 L CB 1.019 43.089 42.059 0.018 0.000 1.203 97 L HN -0.135 nan 8.230 nan 0.000 0.440 98 P HA -0.041 nan 4.420 nan 0.000 0.261 98 P C -0.674 176.616 177.300 -0.017 0.000 1.173 98 P CA -0.011 63.082 63.100 -0.012 0.000 0.760 98 P CB 0.299 32.007 31.700 0.013 0.000 0.783 99 V N 5.590 125.485 119.914 -0.031 0.000 2.461 99 V HA 0.096 4.216 4.120 0.001 0.000 0.275 99 V C 1.777 177.925 176.094 0.090 0.000 1.047 99 V CA 0.146 62.448 62.300 0.004 0.000 0.955 99 V CB 0.715 32.535 31.823 -0.004 0.000 0.988 99 V HN 0.517 nan 8.190 nan 0.000 0.471 100 I N 3.100 123.738 120.570 0.113 0.000 2.494 100 I HA 0.153 4.323 4.170 0.001 0.000 0.250 100 I C 1.033 177.281 176.117 0.218 0.000 1.112 100 I CA 0.619 62.006 61.300 0.146 0.000 1.438 100 I CB 0.162 38.218 38.000 0.093 0.000 1.111 100 I HN 0.660 nan 8.210 nan 0.000 0.431 101 R N 0.706 121.337 120.500 0.218 0.000 2.979 101 R HA 0.121 4.461 4.340 0.001 0.000 0.245 101 R C -0.554 175.873 176.300 0.211 0.000 1.104 101 R CA -0.304 55.923 56.100 0.212 0.000 1.056 101 R CB 0.454 30.816 30.300 0.103 0.000 1.265 101 R HN 0.046 nan 8.270 nan 0.000 0.470 102 D N 2.317 122.878 120.400 0.269 0.000 4.078 102 D HA -0.333 4.307 4.640 0.001 0.000 0.196 102 D C 0.812 177.256 176.300 0.241 0.000 0.717 102 D CA 2.491 56.662 54.000 0.286 0.000 0.950 102 D CB -0.484 40.439 40.800 0.206 0.000 0.423 102 D HN 0.562 nan 8.370 nan 0.000 0.373 103 L N 0.558 121.874 121.223 0.156 0.000 2.628 103 L HA 0.166 4.507 4.340 0.001 0.000 0.229 103 L C 0.161 177.053 176.870 0.036 0.000 1.137 103 L CA -0.121 54.759 54.840 0.065 0.000 0.909 103 L CB 0.538 42.643 42.059 0.076 0.000 1.137 103 L HN -0.041 nan 8.230 nan 0.000 0.470 104 V N 1.580 121.530 119.914 0.059 0.000 2.364 104 V HA 0.209 4.329 4.120 0.001 0.000 0.272 104 V C 0.303 176.409 176.094 0.020 0.000 1.036 104 V CA -0.683 61.640 62.300 0.038 0.000 0.880 104 V CB 1.432 33.285 31.823 0.050 0.000 0.991 104 V HN 0.029 nan 8.190 nan 0.000 0.460 105 V N 1.340 121.246 119.914 -0.014 0.000 2.713 105 V HA 0.580 4.700 4.120 0.001 0.000 0.307 105 V C 0.029 176.119 176.094 -0.008 0.000 1.052 105 V CA -0.849 61.436 62.300 -0.025 0.000 0.967 105 V CB 1.892 33.675 31.823 -0.066 0.000 1.019 105 V HN 0.721 nan 8.190 nan 0.000 0.459 106 D N 3.670 124.073 120.400 0.006 0.000 2.344 106 D HA 0.203 4.844 4.640 0.001 0.000 0.253 106 D C 0.777 177.070 176.300 -0.013 0.000 1.255 106 D CA -0.188 53.824 54.000 0.021 0.000 0.894 106 D CB 1.209 42.033 40.800 0.040 0.000 1.067 106 D HN 0.569 nan 8.370 nan 0.000 0.492 107 M N 2.715 122.279 119.600 -0.061 0.000 2.618 107 M HA 0.069 4.549 4.480 0.001 0.000 0.240 107 M C 1.910 178.043 176.300 -0.278 0.000 1.123 107 M CA 0.006 55.151 55.300 -0.258 0.000 1.060 107 M CB -0.440 31.850 32.600 -0.517 0.000 1.535 107 M HN 0.475 nan 8.290 nan 0.000 0.507 108 G N 1.444 110.234 108.800 -0.018 0.000 2.766 108 G HA2 -0.329 3.631 3.960 0.001 0.000 0.222 108 G HA3 -0.329 3.631 3.960 0.001 0.000 0.222 108 G C 1.316 176.279 174.900 0.106 0.000 1.225 108 G CA 1.240 46.400 45.100 0.101 0.000 0.784 108 G HN 0.488 nan 8.290 nan 0.000 0.631 109 Q N -0.743 119.121 119.800 0.108 0.000 2.226 109 Q HA -0.018 4.322 4.340 0.001 0.000 0.204 109 Q C 2.193 178.332 176.000 0.231 0.000 0.975 109 Q CA 1.105 56.997 55.803 0.148 0.000 0.866 109 Q CB -0.249 28.562 28.738 0.122 0.000 0.915 109 Q HN 0.569 nan 8.270 nan 0.000 0.440 110 F N -0.253 119.717 119.950 0.032 0.000 2.134 110 F HA -0.244 4.283 4.527 0.000 0.000 0.299 110 F C 1.379 177.195 175.800 0.026 0.000 1.097 110 F CA 1.324 59.308 58.000 -0.026 0.000 1.264 110 F CB -0.095 38.734 39.000 -0.284 0.000 1.001 110 F HN 0.025 nan 8.300 nan 0.000 0.479 111 Y N 0.267 120.631 120.300 0.107 0.000 2.263 111 Y HA 0.083 4.634 4.550 0.000 0.000 0.292 111 Y C 2.625 178.572 175.900 0.078 0.000 1.130 111 Y CA 0.455 58.588 58.100 0.055 0.000 1.179 111 Y CB -1.694 36.854 38.460 0.147 0.000 0.998 111 Y HN 0.138 nan 8.280 nan 0.000 0.532 112 A N 0.065 123.020 122.820 0.225 0.000 1.940 112 A HA -0.204 4.116 4.320 0.001 0.000 0.219 112 A C 2.088 179.726 177.584 0.090 0.000 1.176 112 A CA 1.631 53.755 52.037 0.145 0.000 0.631 112 A CB -0.439 18.631 19.000 0.116 0.000 0.814 112 A HN 0.359 nan 8.150 nan 0.000 0.446 113 Q N -2.107 117.735 119.800 0.070 0.000 2.311 113 Q HA -0.077 4.263 4.340 0.001 0.000 0.203 113 Q C 1.794 177.798 176.000 0.005 0.000 0.954 113 Q CA 1.113 56.933 55.803 0.028 0.000 0.885 113 Q CB -0.444 28.324 28.738 0.049 0.000 0.963 113 Q HN 0.859 nan 8.270 nan 0.000 0.471 114 Y N 2.384 122.591 120.300 -0.155 0.000 2.163 114 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 114 Y C 1.831 177.689 175.900 -0.070 0.000 1.136 114 Y CA 1.534 59.544 58.100 -0.150 0.000 1.147 114 Y CB 0.059 38.423 38.460 -0.159 0.000 0.987 114 Y HN 0.108 nan 8.280 nan 0.000 0.509 115 E N 0.022 120.200 120.200 -0.036 0.000 2.153 115 E HA -0.221 4.129 4.350 0.001 0.000 0.194 115 E C 2.091 178.619 176.600 -0.120 0.000 0.988 115 E CA 1.162 57.496 56.400 -0.111 0.000 0.811 115 E CB -0.157 29.558 29.700 0.024 0.000 0.746 115 E HN 0.431 nan 8.360 nan 0.000 0.466 116 K N 0.768 121.125 120.400 -0.071 0.000 2.152 116 K HA -0.156 4.164 4.320 0.001 0.000 0.206 116 K C 1.880 178.413 176.600 -0.112 0.000 1.048 116 K CA 1.138 57.387 56.287 -0.064 0.000 0.933 116 K CB -0.117 32.367 32.500 -0.027 0.000 0.721 116 K HN 0.174 nan 8.250 nan 0.000 0.447 117 I N -1.172 119.301 120.570 -0.161 0.000 3.735 117 I HA 0.073 4.244 4.170 0.001 0.000 0.310 117 I C -0.817 175.102 176.117 -0.329 0.000 1.270 117 I CA 0.009 61.200 61.300 -0.181 0.000 1.207 117 I CB -0.402 37.526 38.000 -0.120 0.000 1.013 117 I HN -0.059 nan 8.210 nan 0.000 0.452 118 K N 1.062 121.195 120.400 -0.446 0.000 4.361 118 K HA -0.104 4.216 4.320 0.001 0.000 0.294 118 K C -2.159 173.662 176.600 -1.298 0.000 0.970 118 K CA 0.517 56.297 56.287 -0.845 0.000 0.913 118 K CB -1.115 31.013 32.500 -0.619 0.000 1.583 118 K HN 0.370 nan 8.250 nan 0.000 0.438 119 P HA 0.041 nan 4.420 nan 0.000 0.220 119 P C -1.262 175.416 177.300 -1.036 0.000 1.806 119 P CA 0.164 62.706 63.100 -0.929 0.000 0.976 119 P CB -0.441 30.804 31.700 -0.759 0.000 1.952 120 Y N -1.711 117.847 120.300 -1.236 0.000 2.609 120 Y HA 0.484 5.034 4.550 0.001 0.000 0.336 120 Y C -0.392 175.012 175.900 -0.827 0.000 1.129 120 Y CA -2.221 55.391 58.100 -0.813 0.000 1.040 120 Y CB 0.317 38.572 38.460 -0.341 0.000 1.310 120 Y HN -0.223 nan 8.280 nan 0.000 0.460 121 L N 2.683 123.860 121.223 -0.078 0.000 2.490 121 L HA 0.311 4.652 4.340 0.001 0.000 0.274 121 L C -0.855 176.030 176.870 0.025 0.000 1.201 121 L CA 0.379 55.255 54.840 0.059 0.000 0.869 121 L CB 0.171 42.336 42.059 0.176 0.000 1.123 121 L HN 0.663 nan 8.230 nan 0.000 0.484 122 L N 6.037 127.260 121.223 0.000 0.000 2.353 122 L HA 0.449 4.789 4.340 0.001 0.000 0.270 122 L C -0.426 176.447 176.870 0.006 0.000 1.003 122 L CA -0.277 54.569 54.840 0.011 0.000 0.862 122 L CB 0.971 43.020 42.059 -0.017 0.000 1.221 122 L HN 0.616 nan 8.230 nan 0.000 0.430 123 N N 2.235 120.947 118.700 0.020 0.000 2.399 123 N HA 0.102 4.843 4.740 0.001 0.000 0.280 123 N C 0.256 175.779 175.510 0.021 0.000 1.008 123 N CA -0.452 52.603 53.050 0.009 0.000 0.894 123 N CB 1.579 40.080 38.487 0.024 0.000 1.273 123 N HN 0.612 nan 8.380 nan 0.000 0.486 124 N N 3.071 121.777 118.700 0.009 0.000 2.567 124 N HA 0.047 4.787 4.740 0.001 0.000 0.195 124 N C 1.185 176.708 175.510 0.021 0.000 1.242 124 N CA 0.772 53.829 53.050 0.012 0.000 0.884 124 N CB -0.113 38.377 38.487 0.004 0.000 1.007 124 N HN 0.788 nan 8.380 nan 0.000 0.450 125 G N -1.185 107.639 108.800 0.039 0.000 2.245 125 G HA2 -0.367 3.593 3.960 0.001 0.000 0.264 125 G HA3 -0.367 3.593 3.960 0.001 0.000 0.264 125 G C -0.146 174.778 174.900 0.039 0.000 0.985 125 G CA 0.390 45.516 45.100 0.044 0.000 0.625 125 G HN 0.546 nan 8.290 nan 0.000 0.536 126 Q N 0.141 119.958 119.800 0.029 0.000 2.352 126 Q HA 0.417 4.757 4.340 0.001 0.000 0.260 126 Q C 0.639 176.658 176.000 0.032 0.000 0.976 126 Q CA -0.133 55.684 55.803 0.023 0.000 0.881 126 Q CB 0.322 29.068 28.738 0.013 0.000 1.235 126 Q HN 0.314 nan 8.270 nan 0.000 0.419 127 N N 1.246 119.962 118.700 0.027 0.000 2.727 127 N HA -0.110 4.630 4.740 0.001 0.000 0.251 127 N C -2.480 173.061 175.510 0.052 0.000 1.040 127 N CA 0.260 53.329 53.050 0.031 0.000 0.712 127 N CB -1.004 37.498 38.487 0.025 0.000 0.912 127 N HN 0.483 nan 8.380 nan 0.000 0.545 128 P HA 0.144 nan 4.420 nan 0.000 0.267 128 P C -2.108 175.213 177.300 0.034 0.000 1.200 128 P CA -0.504 62.626 63.100 0.051 0.000 0.772 128 P CB 0.068 31.778 31.700 0.017 0.000 0.855 129 P HA 0.163 nan 4.420 nan 0.000 0.276 129 P C 0.442 177.721 177.300 -0.035 0.000 1.252 129 P CA -0.394 62.706 63.100 -0.000 0.000 0.802 129 P CB 0.810 32.490 31.700 -0.032 0.000 1.035 130 A N 2.521 125.326 122.820 -0.024 0.000 1.873 130 A HA -0.123 4.197 4.320 0.001 0.000 0.215 130 A C 1.913 179.470 177.584 -0.044 0.000 1.186 130 A CA 1.362 53.383 52.037 -0.027 0.000 0.616 130 A CB -0.446 18.544 19.000 -0.017 0.000 0.823 130 A HN 0.595 nan 8.150 nan 0.000 0.442 131 R N -1.085 119.384 120.500 -0.052 0.000 2.350 131 R HA 0.217 4.557 4.340 0.001 0.000 0.116 131 R C -0.127 176.112 176.300 -0.102 0.000 1.612 131 R CA -0.047 56.015 56.100 -0.064 0.000 1.379 131 R CB -0.161 30.114 30.300 -0.042 0.000 1.174 131 R HN 0.499 nan 8.270 nan 0.000 0.442 132 E N 2.691 122.843 120.200 -0.080 0.000 2.349 132 E HA 0.086 4.437 4.350 0.001 0.000 0.262 132 E C -0.657 175.891 176.600 -0.087 0.000 1.088 132 E CA -0.254 56.086 56.400 -0.099 0.000 0.899 132 E CB 0.472 30.148 29.700 -0.040 0.000 1.044 132 E HN 0.284 nan 8.360 nan 0.000 0.420 133 H N 0.981 120.044 119.070 -0.012 0.000 2.897 133 H HA 0.091 4.648 4.556 0.000 0.000 0.347 133 H C 0.036 175.354 175.328 -0.017 0.000 1.068 133 H CA 0.187 56.227 56.048 -0.012 0.000 1.426 133 H CB 0.345 30.100 29.762 -0.011 0.000 1.410 133 H HN 0.300 nan 8.280 nan 0.000 0.597 134 L N 3.159 124.451 121.223 0.114 0.000 2.281 134 L HA 0.214 4.555 4.340 0.001 0.000 0.285 134 L C 0.632 177.522 176.870 0.033 0.000 1.074 134 L CA 0.103 54.972 54.840 0.050 0.000 0.817 134 L CB 0.525 42.602 42.059 0.029 0.000 1.168 134 L HN 0.432 nan 8.230 nan 0.000 0.434 135 Q N 4.107 123.915 119.800 0.013 0.000 2.303 135 Q HA 0.358 4.699 4.340 0.001 0.000 0.267 135 Q C -0.829 175.160 176.000 -0.020 0.000 1.011 135 Q CA -0.877 54.920 55.803 -0.011 0.000 0.740 135 Q CB 1.494 30.220 28.738 -0.021 0.000 1.250 135 Q HN 0.494 nan 8.270 nan 0.000 0.458 136 M N 3.962 123.549 119.600 -0.021 0.000 2.252 136 M HA 0.096 4.576 4.480 0.001 0.000 0.333 136 M C -1.714 174.570 176.300 -0.026 0.000 1.111 136 M CA -1.760 53.529 55.300 -0.020 0.000 1.140 136 M CB -0.292 32.297 32.600 -0.018 0.000 1.538 136 M HN 0.408 nan 8.290 nan 0.000 0.448 137 P HA -0.198 nan 4.420 nan 0.000 0.217 137 P C 1.217 178.502 177.300 -0.025 0.000 1.148 137 P CA 1.354 64.439 63.100 -0.023 0.000 0.828 137 P CB 0.034 31.724 31.700 -0.016 0.000 0.783 138 E N 0.063 120.250 120.200 -0.022 0.000 2.085 138 E HA -0.261 4.090 4.350 0.001 0.000 0.194 138 E C 1.938 178.519 176.600 -0.033 0.000 0.994 138 E CA 1.448 57.834 56.400 -0.023 0.000 0.801 138 E CB -0.402 29.286 29.700 -0.020 0.000 0.743 138 E HN 0.268 nan 8.360 nan 0.000 0.453 139 Q N -0.512 119.264 119.800 -0.040 0.000 2.096 139 Q HA -0.082 4.259 4.340 0.001 0.000 0.197 139 Q C 2.268 178.228 176.000 -0.067 0.000 0.964 139 Q CA 1.120 56.889 55.803 -0.056 0.000 0.838 139 Q CB -0.087 28.618 28.738 -0.056 0.000 0.906 139 Q HN 0.049 nan 8.270 nan 0.000 0.444 140 R N 1.755 122.218 120.500 -0.063 0.000 2.105 140 R HA -0.183 4.157 4.340 0.001 0.000 0.239 140 R C 1.487 177.745 176.300 -0.070 0.000 1.135 140 R CA 1.782 57.834 56.100 -0.080 0.000 0.967 140 R CB -0.298 29.957 30.300 -0.076 0.000 0.861 140 R HN 0.257 nan 8.270 nan 0.000 0.442 141 E N 0.034 120.208 120.200 -0.042 0.000 2.219 141 E HA -0.186 4.165 4.350 0.001 0.000 0.198 141 E C 1.448 178.040 176.600 -0.013 0.000 0.998 141 E CA 1.415 57.805 56.400 -0.016 0.000 0.818 141 E CB 0.058 29.753 29.700 -0.008 0.000 0.741 141 E HN 0.384 nan 8.360 nan 0.000 0.477 142 K N -0.051 120.323 120.400 -0.043 0.000 2.365 142 K HA -0.052 4.269 4.320 0.001 0.000 0.199 142 K C 1.699 178.267 176.600 -0.055 0.000 1.045 142 K CA 0.545 56.799 56.287 -0.055 0.000 0.962 142 K CB 0.147 32.586 32.500 -0.102 0.000 0.759 142 K HN 0.225 nan 8.250 nan 0.000 0.469 143 L N 0.755 121.947 121.223 -0.051 0.000 2.509 143 L HA 0.028 4.368 4.340 0.001 0.000 0.222 143 L C 0.110 177.073 176.870 0.155 0.000 1.123 143 L CA 0.091 54.921 54.840 -0.016 0.000 0.856 143 L CB -0.181 41.816 42.059 -0.104 0.000 0.985 143 L HN 0.022 nan 8.230 nan 0.000 0.456 144 D N 1.240 121.721 120.400 0.136 0.000 2.401 144 D HA 0.265 4.905 4.640 0.001 0.000 0.254 144 D C 1.178 177.547 176.300 0.115 0.000 1.192 144 D CA 1.318 55.434 54.000 0.195 0.000 0.885 144 D CB 1.315 42.189 40.800 0.123 0.000 1.147 144 D HN 0.290 nan 8.370 nan 0.000 0.478 145 G N 1.815 110.654 108.800 0.065 0.000 2.195 145 G HA2 -0.248 3.713 3.960 0.001 0.000 0.224 145 G HA3 -0.248 3.713 3.960 0.001 0.000 0.224 145 G C 0.877 175.788 174.900 0.018 0.000 0.990 145 G CA 0.212 45.325 45.100 0.021 0.000 0.639 145 G HN 0.491 nan 8.290 nan 0.000 0.514 146 L N -1.040 120.212 121.223 0.048 0.000 2.586 146 L HA 0.254 4.594 4.340 0.001 0.000 0.204 146 L C 2.313 179.191 176.870 0.012 0.000 1.053 146 L CA 0.784 55.651 54.840 0.045 0.000 0.856 146 L CB -0.491 41.605 42.059 0.061 0.000 1.192 146 L HN 0.337 nan 8.230 nan 0.000 0.484 147 Y N 0.326 120.592 120.300 -0.057 0.000 2.561 147 Y HA 0.078 4.628 4.550 0.000 0.000 0.291 147 Y C 1.669 177.555 175.900 -0.024 0.000 1.141 147 Y CA 0.400 58.462 58.100 -0.063 0.000 1.303 147 Y CB -0.531 37.880 38.460 -0.082 0.000 1.015 147 Y HN 0.081 nan 8.280 nan 0.000 0.547 148 E N 0.406 120.217 120.200 -0.649 0.000 2.481 148 E HA 0.020 4.370 4.350 0.001 0.000 0.195 148 E C 0.600 177.054 176.600 -0.244 0.000 1.047 148 E CA 0.148 56.197 56.400 -0.585 0.000 0.867 148 E CB -0.180 29.208 29.700 -0.519 0.000 0.858 148 E HN 0.475 nan 8.360 nan 0.000 0.513 149 C N 1.176 120.388 119.300 -0.146 0.000 2.611 149 C HA 0.060 4.520 4.460 0.001 0.000 0.416 149 C C 1.691 176.651 174.990 -0.050 0.000 1.366 149 C CA -0.352 58.623 59.018 -0.072 0.000 1.761 149 C CB -0.609 27.114 27.740 -0.029 0.000 2.619 149 C HN 0.610 nan 8.230 nan 0.000 0.606 150 I N 3.664 124.211 120.570 -0.039 0.000 3.956 150 I HA 0.299 4.469 4.170 0.001 0.000 0.333 150 I C 0.537 176.654 176.117 0.000 0.000 1.302 150 I CA -0.128 61.157 61.300 -0.024 0.000 1.122 150 I CB -0.399 37.583 38.000 -0.031 0.000 1.013 150 I HN 0.745 nan 8.210 nan 0.000 0.405 151 L N 1.706 122.944 121.223 0.024 0.000 3.713 151 L HA -0.256 4.084 4.340 0.001 0.000 0.499 151 L C 1.358 178.261 176.870 0.054 0.000 1.281 151 L CA 0.236 55.159 54.840 0.139 0.000 0.796 151 L CB -1.874 40.260 42.059 0.123 0.000 1.535 151 L HN 0.804 nan 8.230 nan 0.000 0.851 152 C N -2.633 116.615 119.300 -0.086 0.000 2.735 152 C HA 0.707 5.167 4.460 0.001 0.000 0.271 152 C C 1.998 176.755 174.990 -0.389 0.000 1.281 152 C CA 0.345 59.259 59.018 -0.173 0.000 1.719 152 C CB 0.487 28.157 27.740 -0.116 0.000 2.024 152 C HN 1.549 nan 8.230 nan 0.000 0.566 153 A N -0.764 121.697 122.820 -0.598 0.000 3.384 153 A HA -0.253 4.068 4.320 0.001 0.000 0.260 153 A C 1.422 178.736 177.584 -0.450 0.000 1.168 153 A CA 0.994 52.452 52.037 -0.965 0.000 1.253 153 A CB -2.676 15.538 19.000 -1.310 0.000 1.122 153 A HN 0.769 nan 8.150 nan 0.000 0.934 154 C N -0.257 118.881 119.300 -0.270 0.000 2.398 154 C HA -0.267 4.193 4.460 0.001 0.000 0.276 154 C C 2.997 177.900 174.990 -0.146 0.000 1.222 154 C CA 1.847 60.765 59.018 -0.167 0.000 1.746 154 C CB -1.948 25.724 27.740 -0.113 0.000 2.039 154 C HN 1.288 nan 8.230 nan 0.000 0.470 155 C N -0.034 119.182 119.300 -0.140 0.000 2.462 155 C HA -0.055 4.405 4.460 0.001 0.000 0.278 155 C C 2.850 177.733 174.990 -0.179 0.000 1.253 155 C CA 1.335 60.278 59.018 -0.124 0.000 1.713 155 C CB -1.593 26.092 27.740 -0.091 0.000 2.049 155 C HN 0.550 nan 8.230 nan 0.000 0.477 156 S N 1.592 117.149 115.700 -0.237 0.000 2.370 156 S HA -0.152 4.319 4.470 0.001 0.000 0.226 156 S C 1.972 176.338 174.600 -0.391 0.000 1.033 156 S CA 2.260 60.178 58.200 -0.470 0.000 1.011 156 S CB -0.805 61.963 63.200 -0.721 0.000 0.852 156 S HN 0.928 nan 8.310 nan 0.000 0.457 157 T N -0.245 114.188 114.554 -0.202 0.000 3.215 157 T HA 0.099 4.449 4.350 0.001 0.000 0.254 157 T C 1.164 175.998 174.700 0.223 0.000 1.149 157 T CA 0.790 62.954 62.100 0.108 0.000 1.042 157 T CB -0.180 68.722 68.868 0.056 0.000 0.966 157 T HN 0.361 nan 8.240 nan 0.000 0.534 158 S N -0.867 114.809 115.700 -0.041 0.000 2.650 158 S HA 0.298 4.768 4.470 0.001 0.000 0.240 158 S C 0.384 174.715 174.600 -0.448 0.000 1.007 158 S CA -0.729 57.433 58.200 -0.063 0.000 0.984 158 S CB -0.588 62.596 63.200 -0.028 0.000 0.910 158 S HN 0.531 nan 8.310 nan 0.000 0.509 159 C N 3.162 122.087 119.300 -0.626 0.000 2.264 159 C HA 0.645 5.105 4.460 0.001 0.000 0.324 159 C C -1.400 172.869 174.990 -1.201 0.000 1.267 159 C CA -1.914 56.708 59.018 -0.660 0.000 1.618 159 C CB 0.935 28.528 27.740 -0.244 0.000 2.278 159 C HN 0.281 nan 8.230 nan 0.000 0.499 160 P HA -0.138 nan 4.420 nan 0.000 0.215 160 P C 1.879 178.696 177.300 -0.805 0.000 1.163 160 P CA 1.730 64.149 63.100 -1.135 0.000 0.894 160 P CB 0.125 31.557 31.700 -0.446 0.000 0.791 161 S N -1.978 113.499 115.700 -0.372 0.000 2.387 161 S HA -0.186 4.284 4.470 0.001 0.000 0.230 161 S C 1.630 176.229 174.600 -0.002 0.000 1.035 161 S CA 0.987 59.064 58.200 -0.205 0.000 1.014 161 S CB -1.060 61.846 63.200 -0.489 0.000 0.836 161 S HN 0.077 nan 8.310 nan 0.000 0.466 162 F N 0.725 120.653 119.950 -0.037 0.000 2.234 162 F HA -0.047 4.480 4.527 0.001 0.000 0.299 162 F C 1.675 177.522 175.800 0.079 0.000 1.087 162 F CA 0.983 59.074 58.000 0.151 0.000 1.340 162 F CB -0.216 38.823 39.000 0.065 0.000 1.031 162 F HN 0.282 nan 8.300 nan 0.000 0.500 163 W N -0.041 121.135 121.300 -0.207 0.000 2.333 163 W HA -0.193 4.467 4.660 0.000 0.000 0.316 163 W C 2.246 178.658 176.519 -0.180 0.000 1.215 163 W CA 1.056 58.164 57.345 -0.396 0.000 1.278 163 W CB -1.807 27.102 29.460 -0.919 0.000 1.154 163 W HN 0.176 nan 8.180 nan 0.000 0.486 164 W N -0.612 120.848 121.300 0.266 0.000 2.519 164 W HA -0.044 4.616 4.660 0.000 0.000 0.266 164 W C 0.641 177.212 176.519 0.088 0.000 1.253 164 W CA 0.284 57.723 57.345 0.156 0.000 1.274 164 W CB -0.376 29.174 29.460 0.150 0.000 1.114 164 W HN -0.242 nan 8.180 nan 0.000 0.596 165 N N -0.019 118.827 118.700 0.244 0.000 2.673 165 N HA 0.075 4.815 4.740 0.001 0.000 0.265 165 N C -2.361 173.134 175.510 -0.026 0.000 1.709 165 N CA -0.572 52.559 53.050 0.135 0.000 0.792 165 N CB 0.821 39.457 38.487 0.248 0.000 1.286 165 N HN -0.084 nan 8.380 nan 0.000 0.506 166 P HA -0.032 nan 4.420 nan 0.000 0.239 166 P C 0.139 177.244 177.300 -0.324 0.000 1.184 166 P CA 1.121 63.817 63.100 -0.674 0.000 0.760 166 P CB 0.314 31.672 31.700 -0.571 0.000 0.884 167 D N -1.962 118.361 120.400 -0.128 0.000 2.525 167 D HA 0.050 4.690 4.640 0.001 0.000 0.231 167 D C 1.240 177.520 176.300 -0.032 0.000 1.216 167 D CA 0.052 54.019 54.000 -0.054 0.000 0.813 167 D CB -0.060 40.712 40.800 -0.048 0.000 1.108 167 D HN 0.086 nan 8.370 nan 0.000 0.524 168 K N -0.611 119.777 120.400 -0.020 0.000 2.329 168 K HA 0.164 4.484 4.320 0.001 0.000 0.198 168 K C 0.055 176.790 176.600 0.225 0.000 1.085 168 K CA -0.240 56.039 56.287 -0.012 0.000 0.961 168 K CB 0.784 33.071 32.500 -0.355 0.000 0.971 168 K HN -0.024 nan 8.250 nan 0.000 0.502 169 F N 2.527 122.555 119.950 0.130 0.000 2.438 169 F HA 0.114 4.641 4.527 0.000 0.000 0.356 169 F C 1.174 177.087 175.800 0.189 0.000 1.099 169 F CA -1.037 57.078 58.000 0.192 0.000 1.185 169 F CB 0.463 39.588 39.000 0.208 0.000 1.115 169 F HN -0.139 nan 8.300 nan 0.000 0.526 170 I N 4.132 124.488 120.570 -0.357 0.000 2.179 170 I HA -0.020 4.150 4.170 0.001 0.000 0.242 170 I C 1.359 177.205 176.117 -0.453 0.000 1.088 170 I CA 1.747 62.852 61.300 -0.324 0.000 1.357 170 I CB -1.761 36.091 38.000 -0.246 0.000 1.051 170 I HN 0.777 nan 8.210 nan 0.000 0.409 171 G N 0.422 108.531 108.800 -1.151 0.000 2.650 171 G HA2 -0.097 3.863 3.960 0.001 0.000 0.686 171 G HA3 -0.097 3.863 3.960 0.001 0.000 0.686 171 G C -1.934 172.709 174.900 -0.428 0.000 1.205 171 G CA -0.260 44.427 45.100 -0.689 0.000 0.781 171 G HN -0.003 nan 8.290 nan 0.000 0.648 172 P HA -0.171 nan 4.420 nan 0.000 0.214 172 P C 2.236 179.469 177.300 -0.112 0.000 1.163 172 P CA 2.925 65.948 63.100 -0.129 0.000 0.889 172 P CB -0.158 31.489 31.700 -0.088 0.000 0.790 173 A N 0.494 123.255 122.820 -0.097 0.000 1.869 173 A HA -0.206 4.114 4.320 0.001 0.000 0.218 173 A C 2.692 180.231 177.584 -0.076 0.000 1.203 173 A CA 2.842 54.856 52.037 -0.037 0.000 0.638 173 A CB -2.067 16.997 19.000 0.107 0.000 0.831 173 A HN 0.325 nan 8.150 nan 0.000 0.450 174 G N -0.716 107.992 108.800 -0.154 0.000 2.418 174 G HA2 -0.135 3.825 3.960 0.001 0.000 0.217 174 G HA3 -0.135 3.825 3.960 0.001 0.000 0.217 174 G C 1.563 176.442 174.900 -0.036 0.000 1.158 174 G CA 1.068 46.124 45.100 -0.075 0.000 0.771 174 G HN 0.451 nan 8.290 nan 0.000 0.545 175 L N -0.392 120.777 121.223 -0.090 0.000 2.156 175 L HA 0.088 4.429 4.340 0.001 0.000 0.208 175 L C 2.668 179.551 176.870 0.022 0.000 1.095 175 L CA 0.204 55.013 54.840 -0.053 0.000 0.770 175 L CB -0.350 41.647 42.059 -0.103 0.000 0.914 175 L HN 0.210 nan 8.230 nan 0.000 0.439 176 L N 0.299 121.533 121.223 0.018 0.000 2.012 176 L HA -0.223 4.118 4.340 0.001 0.000 0.210 176 L C 2.703 179.637 176.870 0.106 0.000 1.073 176 L CA 1.970 56.849 54.840 0.065 0.000 0.748 176 L CB -0.442 41.638 42.059 0.035 0.000 0.891 176 L HN 0.177 nan 8.230 nan 0.000 0.431 177 A N -0.635 122.253 122.820 0.113 0.000 1.933 177 A HA -0.147 4.173 4.320 0.001 0.000 0.218 177 A C 2.431 180.117 177.584 0.171 0.000 1.175 177 A CA 1.754 53.892 52.037 0.167 0.000 0.628 177 A CB -1.127 18.075 19.000 0.335 0.000 0.814 177 A HN 0.595 nan 8.150 nan 0.000 0.444 178 A N -1.610 121.291 122.820 0.135 0.000 1.902 178 A HA -0.122 4.198 4.320 0.001 0.000 0.217 178 A C 2.150 179.836 177.584 0.170 0.000 1.181 178 A CA 1.690 53.806 52.037 0.130 0.000 0.623 178 A CB -0.771 18.265 19.000 0.061 0.000 0.818 178 A HN 0.659 nan 8.150 nan 0.000 0.443 179 Y N 0.980 121.292 120.300 0.019 0.000 2.242 179 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 179 Y C 2.440 178.324 175.900 -0.027 0.000 1.137 179 Y CA 1.862 59.967 58.100 0.008 0.000 1.181 179 Y CB -0.424 38.048 38.460 0.020 0.000 0.989 179 Y HN 0.432 nan 8.280 nan 0.000 0.527 180 R N -0.570 119.885 120.500 -0.074 0.000 2.139 180 R HA -0.209 4.131 4.340 0.001 0.000 0.243 180 R C 1.201 177.213 176.300 -0.480 0.000 1.145 180 R CA 2.343 58.261 56.100 -0.304 0.000 0.976 180 R CB -1.108 28.996 30.300 -0.327 0.000 0.866 180 R HN 0.310 nan 8.270 nan 0.000 0.449 181 F N -0.540 119.347 119.950 -0.106 0.000 2.714 181 F HA 0.278 4.805 4.527 0.001 0.000 0.294 181 F C 1.648 177.365 175.800 -0.140 0.000 1.120 181 F CA -0.037 57.892 58.000 -0.120 0.000 1.398 181 F CB 0.088 39.014 39.000 -0.122 0.000 1.120 181 F HN -0.085 nan 8.300 nan 0.000 0.589 182 L N 0.090 121.306 121.223 -0.012 0.000 2.056 182 L HA -0.147 4.194 4.340 0.001 0.000 0.207 182 L C 1.727 178.490 176.870 -0.179 0.000 1.078 182 L CA 1.137 55.943 54.840 -0.057 0.000 0.749 182 L CB -0.385 41.694 42.059 0.033 0.000 0.901 182 L HN 0.156 nan 8.230 nan 0.000 0.433 183 I N -4.111 116.222 120.570 -0.395 0.000 3.904 183 I HA 0.181 4.351 4.170 0.001 0.000 0.333 183 I C 0.370 176.339 176.117 -0.247 0.000 1.361 183 I CA -0.546 60.539 61.300 -0.357 0.000 1.116 183 I CB -0.653 37.028 38.000 -0.531 0.000 1.028 183 I HN -0.093 nan 8.210 nan 0.000 0.398 184 D N 1.768 122.050 120.400 -0.196 0.000 2.358 184 D HA 0.018 4.659 4.640 0.001 0.000 0.258 184 D C 1.544 177.780 176.300 -0.107 0.000 1.223 184 D CA 0.742 54.654 54.000 -0.147 0.000 0.886 184 D CB 1.300 42.033 40.800 -0.112 0.000 1.120 184 D HN 0.354 nan 8.370 nan 0.000 0.482 185 S N 4.282 119.917 115.700 -0.109 0.000 2.420 185 S HA -0.232 4.238 4.470 0.001 0.000 0.237 185 S C 1.558 176.088 174.600 -0.118 0.000 1.023 185 S CA 0.838 58.980 58.200 -0.098 0.000 0.991 185 S CB -0.108 63.042 63.200 -0.084 0.000 0.792 185 S HN 0.577 nan 8.310 nan 0.000 0.488 186 R N 1.079 121.497 120.500 -0.136 0.000 2.275 186 R HA 0.242 4.583 4.340 0.001 0.000 0.199 186 R C 0.092 176.281 176.300 -0.184 0.000 0.989 186 R CA 0.626 56.579 56.100 -0.245 0.000 1.016 186 R CB -0.290 29.856 30.300 -0.257 0.000 0.918 186 R HN 0.512 nan 8.270 nan 0.000 0.473 187 D N 0.239 120.593 120.400 -0.077 0.000 2.308 187 D HA 0.004 4.644 4.640 0.001 0.000 0.251 187 D C 0.733 177.005 176.300 -0.046 0.000 1.127 187 D CA 0.066 54.050 54.000 -0.027 0.000 0.876 187 D CB 1.172 41.998 40.800 0.044 0.000 1.176 187 D HN 0.056 nan 8.370 nan 0.000 0.446 188 T N 0.077 114.608 114.554 -0.039 0.000 3.092 188 T HA 0.164 4.514 4.350 0.001 0.000 0.258 188 T C 0.466 175.153 174.700 -0.021 0.000 1.031 188 T CA -0.355 61.724 62.100 -0.034 0.000 0.925 188 T CB 0.219 69.068 68.868 -0.033 0.000 1.036 188 T HN 0.245 nan 8.240 nan 0.000 0.544 189 E N 1.303 121.491 120.200 -0.020 0.000 2.496 189 E HA 0.203 4.553 4.350 0.001 0.000 0.200 189 E C 1.219 177.810 176.600 -0.014 0.000 1.016 189 E CA -0.078 56.312 56.400 -0.017 0.000 0.962 189 E CB 0.095 29.781 29.700 -0.024 0.000 1.071 189 E HN 0.446 nan 8.360 nan 0.000 0.457 190 T N 1.419 115.967 114.554 -0.010 0.000 2.592 190 T HA -0.217 4.133 4.350 0.001 0.000 0.267 190 T C 1.205 175.908 174.700 0.006 0.000 1.060 190 T CA 1.908 64.007 62.100 -0.001 0.000 1.167 190 T CB -0.098 68.768 68.868 -0.003 0.000 0.863 190 T HN 0.167 nan 8.240 nan 0.000 0.431 191 D N 0.460 120.863 120.400 0.005 0.000 2.106 191 D HA -0.093 4.547 4.640 0.001 0.000 0.191 191 D C 2.397 178.703 176.300 0.010 0.000 0.997 191 D CA 1.386 55.392 54.000 0.011 0.000 0.834 191 D CB -0.692 40.114 40.800 0.009 0.000 0.956 191 D HN 0.315 nan 8.370 nan 0.000 0.448 192 S N -0.352 115.349 115.700 0.002 0.000 2.382 192 S HA -0.142 4.328 4.470 0.001 0.000 0.228 192 S C 1.887 176.484 174.600 -0.004 0.000 1.027 192 S CA 0.976 59.176 58.200 -0.001 0.000 0.991 192 S CB 0.055 63.251 63.200 -0.007 0.000 0.823 192 S HN 0.174 nan 8.310 nan 0.000 0.469 193 R N 0.278 120.771 120.500 -0.011 0.000 2.081 193 R HA 0.034 4.375 4.340 0.001 0.000 0.235 193 R C 2.371 178.674 176.300 0.004 0.000 1.131 193 R CA 1.499 57.588 56.100 -0.017 0.000 0.960 193 R CB -0.539 29.749 30.300 -0.021 0.000 0.856 193 R HN 0.400 nan 8.270 nan 0.000 0.436 194 L N 0.814 122.047 121.223 0.018 0.000 2.083 194 L HA -0.178 4.163 4.340 0.001 0.000 0.209 194 L C 1.448 178.341 176.870 0.038 0.000 1.083 194 L CA 1.073 55.932 54.840 0.032 0.000 0.752 194 L CB -0.384 41.699 42.059 0.040 0.000 0.899 194 L HN 0.123 nan 8.230 nan 0.000 0.433 195 D N -0.032 120.386 120.400 0.031 0.000 2.309 195 D HA -0.108 4.532 4.640 0.001 0.000 0.212 195 D C 1.947 178.269 176.300 0.037 0.000 0.968 195 D CA 1.148 55.169 54.000 0.036 0.000 0.882 195 D CB -0.141 40.675 40.800 0.027 0.000 0.918 195 D HN 0.339 nan 8.370 nan 0.000 0.503 196 G N -0.591 108.226 108.800 0.027 0.000 3.042 196 G HA2 0.104 4.064 3.960 0.001 0.000 0.212 196 G HA3 0.104 4.064 3.960 0.001 0.000 0.212 196 G C 0.957 175.879 174.900 0.038 0.000 1.166 196 G CA -0.119 44.996 45.100 0.025 0.000 0.767 196 G HN 0.245 nan 8.290 nan 0.000 0.546 197 L N 0.406 121.657 121.223 0.046 0.000 3.168 197 L HA 0.279 4.620 4.340 0.001 0.000 0.277 197 L C 1.507 178.436 176.870 0.099 0.000 1.245 197 L CA -0.060 54.813 54.840 0.054 0.000 1.035 197 L CB 1.089 43.156 42.059 0.014 0.000 1.399 197 L HN -0.012 nan 8.230 nan 0.000 0.580 198 S N -0.734 115.041 115.700 0.124 0.000 2.556 198 S HA 0.020 4.491 4.470 0.001 0.000 0.216 198 S C 0.713 175.434 174.600 0.201 0.000 0.970 198 S CA -0.278 58.027 58.200 0.174 0.000 0.912 198 S CB -0.184 63.088 63.200 0.119 0.000 0.790 198 S HN 0.532 nan 8.310 nan 0.000 0.504 199 D N 1.364 121.879 120.400 0.191 0.000 2.398 199 D HA 0.247 4.887 4.640 0.001 0.000 0.264 199 D C 1.028 177.468 176.300 0.234 0.000 1.263 199 D CA -0.211 53.903 54.000 0.190 0.000 1.037 199 D CB 0.725 41.648 40.800 0.204 0.000 1.101 199 D HN 0.049 nan 8.370 nan 0.000 0.551 200 A N -1.410 121.520 122.820 0.183 0.000 2.218 200 A HA 0.151 4.472 4.320 0.001 0.000 0.209 200 A C 1.321 178.852 177.584 -0.088 0.000 1.168 200 A CA 0.170 52.215 52.037 0.013 0.000 0.804 200 A CB -0.527 18.385 19.000 -0.146 0.000 0.834 200 A HN 0.455 nan 8.150 nan 0.000 0.482 201 F N -1.789 118.274 119.950 0.187 0.000 2.619 201 F HA 0.086 4.614 4.527 0.001 0.000 0.281 201 F C 2.468 178.436 175.800 0.281 0.000 1.065 201 F CA 0.763 58.884 58.000 0.202 0.000 1.304 201 F CB -0.104 38.996 39.000 0.167 0.000 1.059 201 F HN 0.053 nan 8.300 nan 0.000 0.648 202 S N 0.400 116.332 115.700 0.386 0.000 2.359 202 S HA -0.153 4.318 4.470 0.001 0.000 0.222 202 S C 1.981 176.716 174.600 0.224 0.000 1.038 202 S CA 1.985 60.336 58.200 0.251 0.000 1.051 202 S CB -0.433 62.849 63.200 0.135 0.000 0.944 202 S HN 0.129 nan 8.310 nan 0.000 0.433 203 V N -0.594 119.383 119.914 0.105 0.000 2.788 203 V HA 0.198 4.318 4.120 0.001 0.000 0.241 203 V C 1.446 177.498 176.094 -0.070 0.000 1.083 203 V CA 0.682 62.944 62.300 -0.064 0.000 1.103 203 V CB -0.627 30.949 31.823 -0.411 0.000 0.800 203 V HN 0.351 nan 8.190 nan 0.000 0.476 204 F N 0.491 120.475 119.950 0.057 0.000 2.748 204 F HA 0.112 4.640 4.527 0.000 0.000 0.299 204 F C 2.258 177.885 175.800 -0.288 0.000 1.154 204 F CA 0.405 58.346 58.000 -0.098 0.000 1.446 204 F CB -0.275 38.662 39.000 -0.104 0.000 1.112 204 F HN -0.034 nan 8.300 nan 0.000 0.584 205 R N -0.334 120.053 120.500 -0.187 0.000 2.285 205 R HA -0.064 4.277 4.340 0.001 0.000 0.213 205 R C 0.554 176.310 176.300 -0.907 0.000 1.068 205 R CA 0.153 55.891 56.100 -0.603 0.000 1.004 205 R CB -1.163 28.664 30.300 -0.788 0.000 0.873 205 R HN 0.257 nan 8.270 nan 0.000 0.467 206 C N 1.754 120.717 119.300 -0.562 0.000 2.576 206 C HA 0.153 4.613 4.460 0.001 0.000 0.401 206 C C 1.207 175.965 174.990 -0.387 0.000 1.314 206 C CA -0.480 58.334 59.018 -0.341 0.000 1.855 206 C CB -0.274 27.468 27.740 0.004 0.000 2.537 206 C HN 0.439 nan 8.230 nan 0.000 0.578 207 H N 3.070 122.094 119.070 -0.077 0.000 2.674 207 H HA 0.173 4.729 4.556 0.001 0.000 0.274 207 H C 1.273 176.581 175.328 -0.034 0.000 1.121 207 H CA 0.652 56.672 56.048 -0.047 0.000 1.132 207 H CB 0.365 30.097 29.762 -0.051 0.000 1.606 207 H HN 0.921 nan 8.280 nan 0.000 0.558 208 S N 0.155 115.879 115.700 0.039 0.000 3.361 208 S HA -0.169 4.301 4.470 0.001 0.000 0.288 208 S C 1.644 176.251 174.600 0.011 0.000 1.269 208 S CA 0.656 58.863 58.200 0.013 0.000 0.976 208 S CB -1.889 61.319 63.200 0.013 0.000 1.162 208 S HN 0.422 nan 8.310 nan 0.000 0.643 209 I N 0.269 120.849 120.570 0.016 0.000 2.300 209 I HA -0.273 3.897 4.170 0.001 0.000 0.252 209 I C 1.979 178.083 176.117 -0.022 0.000 1.119 209 I CA 2.107 63.404 61.300 -0.006 0.000 1.384 209 I CB -0.230 37.753 38.000 -0.028 0.000 1.062 209 I HN 0.512 nan 8.210 nan 0.000 0.426 210 M N -1.265 118.317 119.600 -0.028 0.000 2.939 210 M HA -0.305 4.175 4.480 0.001 0.000 0.194 210 M C 1.042 177.317 176.300 -0.041 0.000 0.617 210 M CA 0.394 55.674 55.300 -0.033 0.000 0.734 210 M CB -1.371 31.213 32.600 -0.026 0.000 2.637 210 M HN 0.290 nan 8.290 nan 0.000 0.316 211 N N 0.329 118.995 118.700 -0.056 0.000 2.137 211 N HA -0.153 4.587 4.740 0.001 0.000 0.190 211 N C 1.488 176.959 175.510 -0.065 0.000 1.017 211 N CA 2.134 55.145 53.050 -0.064 0.000 0.859 211 N CB -0.223 38.201 38.487 -0.104 0.000 1.002 211 N HN 0.849 nan 8.380 nan 0.000 0.428 212 C N -0.292 118.967 119.300 -0.069 0.000 2.413 212 C HA -0.038 4.422 4.460 0.001 0.000 0.276 212 C C 2.791 177.750 174.990 -0.052 0.000 1.236 212 C CA 0.216 59.194 59.018 -0.067 0.000 1.735 212 C CB -1.381 26.323 27.740 -0.060 0.000 2.031 212 C HN 0.143 nan 8.230 nan 0.000 0.474 213 V N 3.176 123.064 119.914 -0.044 0.000 2.295 213 V HA -0.203 3.918 4.120 0.001 0.000 0.246 213 V C 2.948 179.022 176.094 -0.033 0.000 1.049 213 V CA 2.659 64.937 62.300 -0.037 0.000 1.024 213 V CB -1.409 30.394 31.823 -0.033 0.000 0.648 213 V HN 0.791 nan 8.190 nan 0.000 0.447 214 S N 1.237 116.918 115.700 -0.031 0.000 2.419 214 S HA -0.129 4.342 4.470 0.001 0.000 0.233 214 S C 1.866 176.450 174.600 -0.027 0.000 1.016 214 S CA 1.503 59.688 58.200 -0.025 0.000 0.974 214 S CB -0.559 62.630 63.200 -0.020 0.000 0.786 214 S HN 0.671 nan 8.310 nan 0.000 0.492 215 V N -1.462 118.431 119.914 -0.035 0.000 3.174 215 V HA 0.282 4.402 4.120 0.001 0.000 0.254 215 V C 1.461 177.529 176.094 -0.043 0.000 1.120 215 V CA -0.211 62.067 62.300 -0.037 0.000 1.114 215 V CB -1.429 30.369 31.823 -0.043 0.000 0.756 215 V HN 0.600 nan 8.190 nan 0.000 0.467 216 C N 5.448 124.721 119.300 -0.045 0.000 2.638 216 C HA 0.247 4.707 4.460 0.001 0.000 0.400 216 C C 0.278 175.242 174.990 -0.043 0.000 1.421 216 C CA -0.445 58.545 59.018 -0.048 0.000 1.492 216 C CB -0.061 27.653 27.740 -0.044 0.000 2.372 216 C HN 0.571 nan 8.230 nan 0.000 0.618 217 P HA -0.069 nan 4.420 nan 0.000 0.228 217 P C 0.565 177.839 177.300 -0.042 0.000 1.151 217 P CA 1.317 64.392 63.100 -0.041 0.000 0.770 217 P CB 0.028 31.702 31.700 -0.044 0.000 0.786 218 K N -0.497 119.874 120.400 -0.049 0.000 2.440 218 K HA 0.261 4.582 4.320 0.001 0.000 0.206 218 K C 1.138 177.708 176.600 -0.051 0.000 1.025 218 K CA -0.063 56.191 56.287 -0.055 0.000 1.135 218 K CB -0.629 31.827 32.500 -0.073 0.000 0.856 218 K HN 0.133 nan 8.250 nan 0.000 0.502 219 G N 2.193 110.969 108.800 -0.041 0.000 2.390 219 G HA2 -0.282 3.679 3.960 0.001 0.000 0.299 219 G HA3 -0.282 3.679 3.960 0.001 0.000 0.299 219 G C 0.177 175.057 174.900 -0.033 0.000 1.002 219 G CA 0.437 45.517 45.100 -0.033 0.000 0.979 219 G HN 0.262 nan 8.290 nan 0.000 0.513 220 L N -1.068 120.133 121.223 -0.037 0.000 2.488 220 L HA 0.538 4.878 4.340 0.001 0.000 0.249 220 L C 0.774 177.629 176.870 -0.024 0.000 1.151 220 L CA -1.045 53.776 54.840 -0.031 0.000 0.806 220 L CB 0.690 42.727 42.059 -0.036 0.000 1.261 220 L HN 0.158 nan 8.230 nan 0.000 0.484 221 N N -0.107 118.584 118.700 -0.016 0.000 2.727 221 N HA 0.258 4.998 4.740 0.001 0.000 0.252 221 N C -2.269 173.222 175.510 -0.032 0.000 1.283 221 N CA -1.724 51.312 53.050 -0.024 0.000 0.782 221 N CB 1.234 39.709 38.487 -0.020 0.000 1.199 221 N HN 0.124 nan 8.380 nan 0.000 0.520 222 P HA -0.058 nan 4.420 nan 0.000 0.217 222 P C 1.118 178.376 177.300 -0.070 0.000 1.150 222 P CA 1.269 64.342 63.100 -0.044 0.000 0.832 222 P CB 0.344 32.017 31.700 -0.044 0.000 0.787 223 T N -0.424 114.090 114.554 -0.068 0.000 2.665 223 T HA -0.227 4.123 4.350 0.001 0.000 0.268 223 T C 1.895 176.510 174.700 -0.142 0.000 1.035 223 T CA 1.427 63.476 62.100 -0.085 0.000 1.151 223 T CB -0.537 68.291 68.868 -0.068 0.000 0.862 223 T HN 0.155 nan 8.240 nan 0.000 0.438 224 R N 0.810 121.219 120.500 -0.151 0.000 2.081 224 R HA -0.027 4.314 4.340 0.001 0.000 0.235 224 R C 2.687 178.757 176.300 -0.385 0.000 1.131 224 R CA 1.322 57.266 56.100 -0.261 0.000 0.960 224 R CB -0.474 29.723 30.300 -0.171 0.000 0.856 224 R HN 0.406 nan 8.270 nan 0.000 0.436 225 A N 1.298 123.985 122.820 -0.222 0.000 1.883 225 A HA -0.172 4.148 4.320 0.001 0.000 0.217 225 A C 2.162 179.516 177.584 -0.383 0.000 1.186 225 A CA 1.494 53.362 52.037 -0.282 0.000 0.624 225 A CB -0.574 18.385 19.000 -0.069 0.000 0.822 225 A HN 0.344 nan 8.150 nan 0.000 0.444 226 I N -0.285 120.143 120.570 -0.237 0.000 2.208 226 I HA -0.250 3.921 4.170 0.001 0.000 0.245 226 I C 2.717 178.683 176.117 -0.250 0.000 1.097 226 I CA 1.152 62.329 61.300 -0.204 0.000 1.363 226 I CB -0.735 37.189 38.000 -0.127 0.000 1.051 226 I HN 0.425 nan 8.210 nan 0.000 0.413 227 G N 0.208 108.834 108.800 -0.290 0.000 2.476 227 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 227 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 227 G C 1.481 176.206 174.900 -0.291 0.000 1.164 227 G CA 0.867 45.791 45.100 -0.293 0.000 0.768 227 G HN 0.376 nan 8.290 nan 0.000 0.560 228 H N 0.434 119.312 119.070 -0.319 0.000 2.387 228 H HA 0.038 4.594 4.556 0.001 0.000 0.299 228 H C 2.723 177.901 175.328 -0.251 0.000 1.090 228 H CA 1.006 56.841 56.048 -0.354 0.000 1.332 228 H CB -0.229 29.078 29.762 -0.759 0.000 1.386 228 H HN 0.359 nan 8.280 nan 0.000 0.516 229 I N 0.791 121.246 120.570 -0.192 0.000 2.252 229 I HA -0.252 3.919 4.170 0.001 0.000 0.245 229 I C 2.348 178.417 176.117 -0.079 0.000 1.102 229 I CA 1.133 62.386 61.300 -0.078 0.000 1.385 229 I CB -0.175 37.763 38.000 -0.104 0.000 1.064 229 I HN 0.151 nan 8.210 nan 0.000 0.414 230 K N 0.584 120.900 120.400 -0.140 0.000 2.044 230 K HA -0.169 4.151 4.320 0.001 0.000 0.210 230 K C 2.325 178.944 176.600 0.031 0.000 1.049 230 K CA 1.804 58.039 56.287 -0.086 0.000 0.927 230 K CB -0.291 32.167 32.500 -0.070 0.000 0.713 230 K HN 0.142 nan 8.250 nan 0.000 0.443 231 S N 1.167 116.881 115.700 0.024 0.000 2.369 231 S HA -0.219 4.251 4.470 0.001 0.000 0.225 231 S C 1.972 176.614 174.600 0.070 0.000 1.043 231 S CA 1.821 60.056 58.200 0.059 0.000 1.074 231 S CB -0.260 62.989 63.200 0.082 0.000 0.962 231 S HN 0.256 nan 8.310 nan 0.000 0.433 232 M N 0.539 120.184 119.600 0.075 0.000 2.106 232 M HA -0.143 4.337 4.480 0.001 0.000 0.259 232 M C 2.145 178.489 176.300 0.072 0.000 1.068 232 M CA 1.459 56.805 55.300 0.078 0.000 1.100 232 M CB -0.762 31.897 32.600 0.098 0.000 1.351 232 M HN 0.261 nan 8.290 nan 0.000 0.404 233 L N 0.080 121.348 121.223 0.075 0.000 2.046 233 L HA -0.214 4.126 4.340 0.001 0.000 0.208 233 L C 2.436 179.376 176.870 0.116 0.000 1.077 233 L CA 1.084 55.987 54.840 0.105 0.000 0.747 233 L CB -0.546 41.599 42.059 0.142 0.000 0.896 233 L HN 0.343 nan 8.230 nan 0.000 0.432 234 L N -0.942 120.351 121.223 0.116 0.000 1.994 234 L HA -0.243 4.097 4.340 0.001 0.000 0.208 234 L C 2.657 179.565 176.870 0.063 0.000 1.071 234 L CA 1.173 56.067 54.840 0.090 0.000 0.745 234 L CB -0.603 41.505 42.059 0.082 0.000 0.892 234 L HN 0.288 nan 8.230 nan 0.000 0.431 235 Q N 0.617 120.453 119.800 0.059 0.000 2.173 235 Q HA -0.276 4.064 4.340 0.001 0.000 0.208 235 Q C 2.178 178.203 176.000 0.042 0.000 0.989 235 Q CA 2.139 57.970 55.803 0.047 0.000 0.872 235 Q CB -0.152 28.614 28.738 0.047 0.000 0.909 235 Q HN 0.359 nan 8.270 nan 0.000 0.420 236 R N -1.360 119.170 120.500 0.049 0.000 2.175 236 R HA 0.143 4.484 4.340 0.001 0.000 0.202 236 R C 0.682 177.008 176.300 0.042 0.000 1.018 236 R CA 1.135 57.261 56.100 0.043 0.000 1.029 236 R CB 0.175 30.502 30.300 0.046 0.000 0.959 236 R HN 0.299 nan 8.270 nan 0.000 0.480 237 N N -0.428 118.302 118.700 0.050 0.000 2.187 237 N HA 0.233 4.973 4.740 0.001 0.000 0.212 237 N C -0.821 174.708 175.510 0.032 0.000 1.152 237 N CA -0.212 52.865 53.050 0.044 0.000 0.872 237 N CB 1.652 40.174 38.487 0.058 0.000 1.025 237 N HN 0.155 nan 8.380 nan 0.000 0.514 238 A N 0.000 122.839 122.820 0.031 0.000 2.254 238 A HA 0.000 4.320 4.320 0.001 0.000 0.244 238 A CA 0.000 52.050 52.037 0.021 0.000 0.836 238 A CB 0.000 19.014 19.000 0.023 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486