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 1ise_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISDIRKDAEV RMDKCVEAFK TQISKIRTGR ASPSLLDGIV VEYYGTPTPL DATA SEQUENCE RQLASVTVED SRTLKINVFD RSMSPAVEKA IMASDLGLNP NSAGSDIRVP DATA SEQUENCE LPPLTEERRK DLTKIVRGEA EQARVAVRNV GRDANDKVKA LLKDKEISED DATA SEQUENCE DDRRSQDDVQ KLTDAAIKKI EAALADKEAE LMQF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.001 0.000 1.063 2 I CA 0.000 61.300 61.300 0.001 0.000 1.566 2 I CB 0.000 38.000 38.000 0.001 0.000 1.214 3 S N 1.514 117.215 115.700 0.001 0.000 2.377 3 S HA -0.215 4.255 4.470 -0.001 0.000 0.224 3 S C 1.281 175.882 174.600 0.002 0.000 1.042 3 S CA 2.906 61.106 58.200 0.001 0.000 1.086 3 S CB -0.737 62.464 63.200 0.001 0.000 0.995 3 S HN 0.696 nan 8.310 nan 0.000 0.428 4 D N 0.993 121.394 120.400 0.002 0.000 2.092 4 D HA -0.058 4.581 4.640 -0.001 0.000 0.193 4 D C 1.881 178.182 176.300 0.002 0.000 0.994 4 D CA 1.029 55.030 54.000 0.002 0.000 0.828 4 D CB -0.328 40.473 40.800 0.002 0.000 0.963 4 D HN 0.307 nan 8.370 nan 0.000 0.450 5 I N 0.376 120.947 120.570 0.002 0.000 2.118 5 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 5 I C 2.559 178.676 176.117 0.002 0.000 1.070 5 I CA 1.202 62.503 61.300 0.002 0.000 1.327 5 I CB -0.262 37.739 38.000 0.001 0.000 1.034 5 I HN -0.009 nan 8.210 nan 0.000 0.405 6 R N 1.257 121.758 120.500 0.001 0.000 2.094 6 R HA -0.253 4.086 4.340 -0.001 0.000 0.239 6 R C 2.480 178.782 176.300 0.002 0.000 1.137 6 R CA 1.932 58.033 56.100 0.001 0.000 0.943 6 R CB -0.290 30.010 30.300 0.001 0.000 0.850 6 R HN 0.178 nan 8.270 nan 0.000 0.433 7 K N 0.495 120.897 120.400 0.003 0.000 2.063 7 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 7 K C 1.715 178.317 176.600 0.004 0.000 1.048 7 K CA 2.053 58.342 56.287 0.003 0.000 0.928 7 K CB -0.489 32.013 32.500 0.003 0.000 0.713 7 K HN 0.248 nan 8.250 nan 0.000 0.442 8 D N 0.147 120.549 120.400 0.003 0.000 2.149 8 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 8 D C 1.600 177.902 176.300 0.004 0.000 0.990 8 D CA 1.299 55.301 54.000 0.004 0.000 0.839 8 D CB 0.086 40.888 40.800 0.003 0.000 0.948 8 D HN 0.328 nan 8.370 nan 0.000 0.460 9 A N 0.618 123.439 122.820 0.003 0.000 1.929 9 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 9 A C 2.164 179.750 177.584 0.003 0.000 1.176 9 A CA 1.556 53.595 52.037 0.003 0.000 0.628 9 A CB -0.533 18.468 19.000 0.001 0.000 0.816 9 A HN 0.357 nan 8.150 nan 0.000 0.444 10 E N -0.092 120.111 120.200 0.004 0.000 2.072 10 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 10 E C 1.796 178.401 176.600 0.007 0.000 0.985 10 E CA 1.424 57.827 56.400 0.005 0.000 0.801 10 E CB -0.084 29.619 29.700 0.005 0.000 0.750 10 E HN 0.303 nan 8.360 nan 0.000 0.452 11 V N 1.306 121.225 119.914 0.007 0.000 2.427 11 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 11 V C 2.509 178.609 176.094 0.010 0.000 1.051 11 V CA 1.663 63.968 62.300 0.009 0.000 1.048 11 V CB -0.488 31.340 31.823 0.008 0.000 0.666 11 V HN 0.253 nan 8.190 nan 0.000 0.456 12 R N -0.678 119.827 120.500 0.009 0.000 2.075 12 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 12 R C 2.289 178.596 176.300 0.011 0.000 1.126 12 R CA 1.416 57.521 56.100 0.009 0.000 0.963 12 R CB -0.349 29.954 30.300 0.007 0.000 0.858 12 R HN 0.456 nan 8.270 nan 0.000 0.435 13 M N 0.099 119.704 119.600 0.009 0.000 2.175 13 M HA -0.168 4.312 4.480 -0.001 0.000 0.264 13 M C 1.736 178.046 176.300 0.016 0.000 1.063 13 M CA 1.602 56.907 55.300 0.008 0.000 1.119 13 M CB -0.359 32.243 32.600 0.004 0.000 1.377 13 M HN 0.032 nan 8.290 nan 0.000 0.415 14 D N 0.579 120.989 120.400 0.017 0.000 2.144 14 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 14 D C 1.792 178.110 176.300 0.030 0.000 0.984 14 D CA 1.369 55.383 54.000 0.023 0.000 0.834 14 D CB 0.144 40.956 40.800 0.019 0.000 0.955 14 D HN 0.193 nan 8.370 nan 0.000 0.465 15 K N -0.681 119.734 120.400 0.025 0.000 2.148 15 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 15 K C 2.182 178.805 176.600 0.039 0.000 1.050 15 K CA 0.812 57.116 56.287 0.028 0.000 0.942 15 K CB -0.124 32.389 32.500 0.021 0.000 0.724 15 K HN 0.269 nan 8.250 nan 0.000 0.446 16 C N 0.038 119.361 119.300 0.039 0.000 2.475 16 C HA -0.028 4.431 4.460 -0.001 0.000 0.279 16 C C 2.556 177.598 174.990 0.086 0.000 1.322 16 C CA 0.270 59.318 59.018 0.050 0.000 1.734 16 C CB -0.324 27.432 27.740 0.027 0.000 2.005 16 C HN 0.230 nan 8.230 nan 0.000 0.495 17 V N 0.889 120.850 119.914 0.077 0.000 2.343 17 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 17 V C 2.447 178.634 176.094 0.154 0.000 1.051 17 V CA 1.805 64.176 62.300 0.119 0.000 1.036 17 V CB -0.675 31.196 31.823 0.080 0.000 0.654 17 V HN 0.509 nan 8.190 nan 0.000 0.451 18 E N 0.294 120.549 120.200 0.091 0.000 2.208 18 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 18 E C 2.305 178.939 176.600 0.058 0.000 0.988 18 E CA 1.255 57.692 56.400 0.062 0.000 0.828 18 E CB -0.309 29.413 29.700 0.037 0.000 0.763 18 E HN 0.587 nan 8.360 nan 0.000 0.478 19 A N 0.622 123.490 122.820 0.080 0.000 1.968 19 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 19 A C 1.954 179.600 177.584 0.103 0.000 1.169 19 A CA 0.736 52.816 52.037 0.072 0.000 0.638 19 A CB -0.578 18.466 19.000 0.072 0.000 0.812 19 A HN 0.268 nan 8.150 nan 0.000 0.446 20 F N 0.768 120.719 119.950 0.001 0.000 2.146 20 F HA -0.034 4.493 4.527 0.001 0.000 0.298 20 F C 1.918 177.718 175.800 0.001 0.000 1.096 20 F CA 1.863 59.864 58.000 0.002 0.000 1.275 20 F CB -0.250 38.752 39.000 0.002 0.000 1.008 20 F HN 0.101 nan 8.300 nan 0.000 0.480 21 K N -0.449 119.821 120.400 -0.217 0.000 2.148 21 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 21 K C 1.967 178.435 176.600 -0.220 0.000 1.050 21 K CA 1.737 57.840 56.287 -0.307 0.000 0.942 21 K CB -0.384 32.053 32.500 -0.105 0.000 0.724 21 K HN 0.215 nan 8.250 nan 0.000 0.446 22 T N 1.468 115.949 114.554 -0.121 0.000 2.821 22 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 22 T C 1.782 176.424 174.700 -0.096 0.000 1.046 22 T CA 1.507 63.557 62.100 -0.083 0.000 1.139 22 T CB -0.088 68.758 68.868 -0.037 0.000 0.871 22 T HN 0.449 nan 8.240 nan 0.000 0.454 23 Q N 0.169 119.904 119.800 -0.108 0.000 2.311 23 Q HA 0.092 4.431 4.340 -0.001 0.000 0.203 23 Q C 1.879 177.794 176.000 -0.142 0.000 0.954 23 Q CA 0.696 56.447 55.803 -0.087 0.000 0.885 23 Q CB -0.198 28.522 28.738 -0.030 0.000 0.963 23 Q HN 0.314 nan 8.270 nan 0.000 0.471 24 I N 2.165 122.573 120.570 -0.270 0.000 2.617 24 I HA -0.129 4.040 4.170 -0.001 0.000 0.256 24 I C 2.193 178.202 176.117 -0.180 0.000 1.167 24 I CA 1.317 62.437 61.300 -0.300 0.000 1.469 24 I CB -0.799 36.867 38.000 -0.557 0.000 1.098 24 I HN 0.399 nan 8.210 nan 0.000 0.436 25 S N 0.099 115.707 115.700 -0.152 0.000 2.522 25 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 25 S C 1.588 176.140 174.600 -0.080 0.000 0.986 25 S CA 0.283 58.421 58.200 -0.104 0.000 0.929 25 S CB -0.257 62.890 63.200 -0.089 0.000 0.769 25 S HN 0.414 nan 8.310 nan 0.000 0.529 26 K N 0.571 120.926 120.400 -0.076 0.000 2.459 26 K HA 0.262 4.581 4.320 -0.001 0.000 0.193 26 K C -0.217 176.352 176.600 -0.052 0.000 1.030 26 K CA 0.187 56.440 56.287 -0.056 0.000 1.026 26 K CB -0.088 32.385 32.500 -0.046 0.000 0.809 26 K HN 0.469 nan 8.250 nan 0.000 0.504 27 I N 2.330 122.864 120.570 -0.059 0.000 2.337 27 I HA 0.094 4.263 4.170 -0.001 0.000 0.291 27 I C 0.388 176.473 176.117 -0.054 0.000 1.046 27 I CA -0.542 60.729 61.300 -0.049 0.000 1.324 27 I CB 0.676 38.649 38.000 -0.045 0.000 1.409 27 I HN -0.036 nan 8.210 nan 0.000 0.494 28 R N 5.587 126.057 120.500 -0.049 0.000 2.347 28 R HA 0.312 4.651 4.340 -0.001 0.000 0.304 28 R C 0.238 176.500 176.300 -0.063 0.000 1.072 28 R CA -0.110 55.954 56.100 -0.059 0.000 0.980 28 R CB 0.767 31.035 30.300 -0.053 0.000 0.986 28 R HN 0.857 nan 8.270 nan 0.000 0.448 29 T N 0.444 114.944 114.554 -0.090 0.000 2.850 29 T HA 0.405 4.754 4.350 -0.001 0.000 0.269 29 T C 1.119 175.732 174.700 -0.145 0.000 1.075 29 T CA -0.234 61.806 62.100 -0.102 0.000 0.987 29 T CB 0.892 69.688 68.868 -0.120 0.000 1.889 29 T HN 0.506 nan 8.240 nan 0.000 0.584 30 G N -0.161 108.507 108.800 -0.220 0.000 2.986 30 G HA2 0.222 4.181 3.960 -0.001 0.000 0.213 30 G HA3 0.222 4.181 3.960 -0.001 0.000 0.213 30 G C 0.582 175.197 174.900 -0.475 0.000 1.156 30 G CA -0.376 44.573 45.100 -0.253 0.000 0.763 30 G HN 0.953 nan 8.290 nan 0.000 0.547 31 R N -0.172 119.902 120.500 -0.711 0.000 2.532 31 R HA 0.735 5.074 4.340 -0.001 0.000 0.295 31 R C -0.151 175.952 176.300 -0.328 0.000 0.968 31 R CA -0.505 55.174 56.100 -0.701 0.000 0.916 31 R CB 1.412 31.023 30.300 -1.148 0.000 1.124 31 R HN -0.073 nan 8.270 nan 0.000 0.463 32 A N 2.551 125.248 122.820 -0.205 0.000 2.537 32 A HA 0.188 4.507 4.320 -0.001 0.000 0.260 32 A C -0.455 177.066 177.584 -0.106 0.000 1.082 32 A CA 0.189 52.153 52.037 -0.122 0.000 0.765 32 A CB -0.060 18.894 19.000 -0.076 0.000 1.019 32 A HN 0.689 nan 8.150 nan 0.000 0.507 33 S N 4.800 120.444 115.700 -0.094 0.000 2.746 33 S HA 0.443 4.913 4.470 -0.001 0.000 0.273 33 S C -1.863 172.702 174.600 -0.059 0.000 1.172 33 S CA -0.729 57.426 58.200 -0.074 0.000 1.116 33 S CB 1.540 64.690 63.200 -0.084 0.000 1.057 33 S HN 0.678 nan 8.310 nan 0.000 0.483 34 P HA -0.063 nan 4.420 nan 0.000 0.223 34 P C 1.124 178.400 177.300 -0.040 0.000 1.144 34 P CA 0.764 63.840 63.100 -0.041 0.000 0.783 34 P CB 0.281 31.963 31.700 -0.031 0.000 0.771 35 S N -0.822 114.854 115.700 -0.041 0.000 2.561 35 S HA -0.011 4.458 4.470 -0.001 0.000 0.225 35 S C 1.555 176.127 174.600 -0.046 0.000 0.977 35 S CA -0.058 58.117 58.200 -0.041 0.000 0.926 35 S CB -0.854 62.321 63.200 -0.041 0.000 0.769 35 S HN 0.040 nan 8.310 nan 0.000 0.533 36 L N 0.680 121.873 121.223 -0.051 0.000 2.313 36 L HA 0.296 4.636 4.340 -0.001 0.000 0.214 36 L C 1.154 177.996 176.870 -0.047 0.000 1.119 36 L CA 1.626 56.434 54.840 -0.052 0.000 0.809 36 L CB -0.194 41.831 42.059 -0.058 0.000 0.933 36 L HN 0.298 nan 8.230 nan 0.000 0.449 37 L N -0.704 120.491 121.223 -0.045 0.000 2.700 37 L HA 0.139 4.478 4.340 -0.001 0.000 0.234 37 L C 1.199 178.044 176.870 -0.042 0.000 1.156 37 L CA -0.243 54.571 54.840 -0.044 0.000 0.946 37 L CB -0.469 41.560 42.059 -0.049 0.000 1.216 37 L HN 0.120 nan 8.230 nan 0.000 0.493 38 D N 1.380 121.757 120.400 -0.038 0.000 2.182 38 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 38 D C 2.039 178.322 176.300 -0.029 0.000 0.986 38 D CA 1.490 55.470 54.000 -0.033 0.000 0.847 38 D CB 0.150 40.932 40.800 -0.030 0.000 0.942 38 D HN 0.362 nan 8.370 nan 0.000 0.467 39 G N -0.203 108.580 108.800 -0.029 0.000 2.985 39 G HA2 0.048 4.007 3.960 -0.001 0.000 0.209 39 G HA3 0.048 4.007 3.960 -0.001 0.000 0.209 39 G C 0.749 175.635 174.900 -0.024 0.000 1.165 39 G CA -0.293 44.793 45.100 -0.024 0.000 0.776 39 G HN 0.106 nan 8.290 nan 0.000 0.541 40 I N 1.742 122.293 120.570 -0.030 0.000 2.710 40 I HA 0.118 4.287 4.170 -0.001 0.000 0.286 40 I C -0.014 176.086 176.117 -0.028 0.000 1.181 40 I CA 0.165 61.446 61.300 -0.031 0.000 1.430 40 I CB 0.855 38.830 38.000 -0.041 0.000 1.367 40 I HN -0.251 nan 8.210 nan 0.000 0.577 41 V N 7.015 126.917 119.914 -0.021 0.000 2.789 41 V HA 0.571 4.690 4.120 -0.001 0.000 0.311 41 V C -0.134 175.956 176.094 -0.007 0.000 1.073 41 V CA -0.654 61.639 62.300 -0.012 0.000 0.921 41 V CB 2.616 34.438 31.823 -0.002 0.000 1.009 41 V HN 0.490 nan 8.190 nan 0.000 0.426 42 V N 1.909 121.824 119.914 0.002 0.000 2.789 42 V HA 0.461 4.580 4.120 -0.001 0.000 0.311 42 V C -0.154 175.972 176.094 0.053 0.000 1.073 42 V CA -0.854 61.455 62.300 0.015 0.000 0.921 42 V CB 2.041 33.865 31.823 0.003 0.000 1.009 42 V HN 0.937 nan 8.190 nan 0.000 0.426 43 E N 2.381 122.609 120.200 0.048 0.000 2.220 43 E HA 0.140 4.489 4.350 -0.001 0.000 0.272 43 E C -1.716 174.951 176.600 0.111 0.000 1.099 43 E CA -0.148 56.289 56.400 0.062 0.000 0.907 43 E CB 0.443 30.153 29.700 0.018 0.000 1.022 43 E HN 0.691 nan 8.360 nan 0.000 0.428 44 Y N 5.256 125.564 120.300 0.013 0.000 2.388 44 Y HA 0.123 4.672 4.550 -0.001 0.000 0.328 44 Y C -0.949 175.037 175.900 0.143 0.000 0.963 44 Y CA -0.743 57.383 58.100 0.044 0.000 1.240 44 Y CB 0.426 38.952 38.460 0.111 0.000 1.118 44 Y HN 0.632 nan 8.280 nan 0.000 0.484 45 Y N 3.815 123.902 120.300 -0.356 0.000 3.168 45 Y HA -0.271 4.278 4.550 -0.001 0.000 0.207 45 Y C 1.363 177.193 175.900 -0.117 0.000 1.280 45 Y CA 1.319 59.242 58.100 -0.295 0.000 1.235 45 Y CB -1.289 36.910 38.460 -0.435 0.000 1.370 45 Y HN 1.012 nan 8.280 nan 0.000 0.537 46 G N -1.014 107.793 108.800 0.011 0.000 2.184 46 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.264 46 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.264 46 G C 0.100 175.033 174.900 0.055 0.000 0.975 46 G CA 0.390 45.508 45.100 0.030 0.000 0.642 46 G HN 0.625 nan 8.290 nan 0.000 0.536 47 T N 1.982 116.592 114.554 0.092 0.000 2.824 47 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 47 T C -2.866 171.900 174.700 0.110 0.000 0.993 47 T CA -1.108 61.053 62.100 0.101 0.000 0.967 47 T CB 2.813 71.756 68.868 0.127 0.000 0.960 47 T HN -0.013 nan 8.240 nan 0.000 0.441 48 P HA 0.244 nan 4.420 nan 0.000 0.264 48 P C -0.700 176.640 177.300 0.065 0.000 1.229 48 P CA -0.096 63.040 63.100 0.059 0.000 0.780 48 P CB -0.039 31.683 31.700 0.037 0.000 0.808 49 T N 5.513 120.109 114.554 0.070 0.000 2.829 49 T HA 0.466 4.815 4.350 -0.001 0.000 0.280 49 T C -2.575 172.127 174.700 0.004 0.000 0.999 49 T CA -2.198 59.929 62.100 0.046 0.000 0.983 49 T CB 1.174 70.078 68.868 0.059 0.000 0.968 49 T HN 0.073 nan 8.240 nan 0.000 0.446 50 P HA 0.101 nan 4.420 nan 0.000 0.269 50 P C 0.897 178.165 177.300 -0.052 0.000 1.209 50 P CA -0.584 62.503 63.100 -0.023 0.000 0.776 50 P CB 0.515 32.206 31.700 -0.014 0.000 0.876 51 L N 4.169 125.355 121.223 -0.062 0.000 2.043 51 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 51 L C 2.370 179.163 176.870 -0.129 0.000 1.075 51 L CA 1.869 56.650 54.840 -0.100 0.000 0.752 51 L CB -1.116 40.891 42.059 -0.087 0.000 0.891 51 L HN 0.386 nan 8.230 nan 0.000 0.432 52 R N -0.881 119.572 120.500 -0.077 0.000 2.261 52 R HA -0.187 4.152 4.340 -0.001 0.000 0.236 52 R C 1.559 177.854 176.300 -0.009 0.000 1.141 52 R CA 1.613 57.684 56.100 -0.047 0.000 1.001 52 R CB -0.681 29.614 30.300 -0.008 0.000 0.866 52 R HN 0.574 nan 8.270 nan 0.000 0.468 53 Q N 0.323 120.103 119.800 -0.033 0.000 2.392 53 Q HA 0.130 4.469 4.340 -0.001 0.000 0.203 53 Q C 1.458 177.454 176.000 -0.007 0.000 0.917 53 Q CA 0.558 56.379 55.803 0.030 0.000 0.939 53 Q CB 0.519 29.245 28.738 -0.019 0.000 1.063 53 Q HN 0.456 nan 8.270 nan 0.000 0.516 54 L N -1.535 119.514 121.223 -0.291 0.000 2.840 54 L HA 0.416 4.755 4.340 -0.001 0.000 0.249 54 L C 0.587 176.734 176.870 -1.206 0.000 1.119 54 L CA -0.092 54.444 54.840 -0.506 0.000 0.930 54 L CB 0.761 42.618 42.059 -0.337 0.000 1.295 54 L HN -0.061 nan 8.230 nan 0.000 0.534 55 A N -0.919 121.215 122.820 -1.143 0.000 2.533 55 A HA 0.781 5.101 4.320 -0.001 0.000 0.293 55 A C -1.116 176.105 177.584 -0.605 0.000 1.228 55 A CA -0.405 51.011 52.037 -1.035 0.000 0.689 55 A CB 1.729 20.450 19.000 -0.466 0.000 1.303 55 A HN -0.189 nan 8.150 nan 0.000 0.444 56 S N -0.282 115.256 115.700 -0.269 0.000 2.707 56 S HA 0.546 5.015 4.470 -0.001 0.000 0.303 56 S C -1.301 173.269 174.600 -0.051 0.000 1.132 56 S CA -0.346 57.824 58.200 -0.051 0.000 1.046 56 S CB 0.865 64.124 63.200 0.097 0.000 1.004 56 S HN 0.907 nan 8.310 nan 0.000 0.483 57 V N 5.519 125.406 119.914 -0.045 0.000 2.385 57 V HA 0.572 4.692 4.120 -0.001 0.000 0.269 57 V C 0.765 176.846 176.094 -0.021 0.000 1.043 57 V CA -0.267 62.009 62.300 -0.040 0.000 0.906 57 V CB 0.707 32.502 31.823 -0.047 0.000 0.995 57 V HN 0.970 nan 8.190 nan 0.000 0.467 58 T N 1.972 116.515 114.554 -0.018 0.000 2.831 58 T HA 0.732 5.081 4.350 -0.001 0.000 0.287 58 T C -0.790 173.901 174.700 -0.016 0.000 1.070 58 T CA -0.793 61.301 62.100 -0.011 0.000 1.010 58 T CB 1.943 70.811 68.868 -0.000 0.000 1.264 58 T HN 0.189 nan 8.240 nan 0.000 0.532 59 V N 2.292 122.199 119.914 -0.011 0.000 2.370 59 V HA 0.401 4.520 4.120 -0.001 0.000 0.283 59 V C 0.871 176.961 176.094 -0.007 0.000 1.023 59 V CA -0.365 61.927 62.300 -0.013 0.000 0.857 59 V CB 0.864 32.680 31.823 -0.012 0.000 0.985 59 V HN 1.130 nan 8.190 nan 0.000 0.443 60 E N 2.466 122.661 120.200 -0.008 0.000 2.447 60 E HA 0.257 4.606 4.350 -0.001 0.000 0.204 60 E C 0.004 176.604 176.600 -0.001 0.000 0.977 60 E CA -0.043 56.355 56.400 -0.003 0.000 0.950 60 E CB 0.734 30.431 29.700 -0.005 0.000 0.975 60 E HN 0.591 nan 8.360 nan 0.000 0.496 61 D N -1.470 118.927 120.400 -0.004 0.000 2.596 61 D HA 0.231 4.870 4.640 -0.001 0.000 0.262 61 D C -0.389 175.910 176.300 -0.001 0.000 1.210 61 D CA -0.571 53.430 54.000 0.002 0.000 0.873 61 D CB 1.866 42.666 40.800 -0.001 0.000 1.408 61 D HN -0.140 nan 8.370 nan 0.000 0.441 62 S N -0.335 115.374 115.700 0.015 0.000 2.522 62 S HA 0.053 4.522 4.470 -0.001 0.000 0.227 62 S C 0.789 175.372 174.600 -0.027 0.000 0.986 62 S CA 0.799 59.013 58.200 0.022 0.000 0.929 62 S CB 0.002 63.256 63.200 0.090 0.000 0.769 62 S HN 0.295 nan 8.310 nan 0.000 0.529 63 R N 0.548 121.033 120.500 -0.025 0.000 2.616 63 R HA 0.230 4.570 4.340 -0.001 0.000 0.427 63 R C -0.846 175.428 176.300 -0.044 0.000 1.030 63 R CA 0.024 56.093 56.100 -0.050 0.000 1.133 63 R CB 1.065 31.354 30.300 -0.018 0.000 1.444 63 R HN 0.149 nan 8.270 nan 0.000 0.578 64 T N 0.960 115.491 114.554 -0.038 0.000 2.993 64 T HA 0.463 4.812 4.350 -0.001 0.000 0.312 64 T C -0.474 174.206 174.700 -0.033 0.000 1.115 64 T CA -0.490 61.591 62.100 -0.032 0.000 1.027 64 T CB 2.402 71.258 68.868 -0.020 0.000 1.116 64 T HN -0.050 nan 8.240 nan 0.000 0.464 65 L N 1.920 123.122 121.223 -0.036 0.000 2.332 65 L HA 0.721 5.060 4.340 -0.001 0.000 0.269 65 L C -0.038 176.815 176.870 -0.029 0.000 1.016 65 L CA -0.954 53.865 54.840 -0.035 0.000 0.809 65 L CB 1.621 43.654 42.059 -0.042 0.000 1.280 65 L HN 0.448 nan 8.230 nan 0.000 0.447 66 K N 1.704 122.088 120.400 -0.028 0.000 2.507 66 K HA 0.574 4.894 4.320 -0.001 0.000 0.251 66 K C -1.726 174.854 176.600 -0.033 0.000 0.943 66 K CA -0.489 55.783 56.287 -0.025 0.000 0.794 66 K CB 1.538 34.029 32.500 -0.015 0.000 1.188 66 K HN 0.416 nan 8.250 nan 0.000 0.428 67 I N 3.520 124.066 120.570 -0.041 0.000 2.420 67 I HA 0.193 4.362 4.170 -0.001 0.000 0.282 67 I C -0.688 175.390 176.117 -0.065 0.000 1.019 67 I CA -0.659 60.603 61.300 -0.063 0.000 1.130 67 I CB 1.512 39.467 38.000 -0.075 0.000 1.262 67 I HN 0.503 nan 8.210 nan 0.000 0.454 68 N N 5.961 124.623 118.700 -0.063 0.000 2.462 68 N HA 0.367 5.106 4.740 -0.001 0.000 0.242 68 N C -0.877 174.561 175.510 -0.120 0.000 1.010 68 N CA -0.356 52.670 53.050 -0.040 0.000 0.939 68 N CB 0.912 39.415 38.487 0.026 0.000 1.127 68 N HN 0.251 nan 8.380 nan 0.000 0.509 69 V N 5.027 124.869 119.914 -0.120 0.000 2.530 69 V HA 0.124 4.243 4.120 -0.001 0.000 0.282 69 V C 0.983 177.055 176.094 -0.037 0.000 1.048 69 V CA -0.340 61.834 62.300 -0.209 0.000 0.997 69 V CB 0.224 31.973 31.823 -0.125 0.000 0.987 69 V HN 0.572 nan 8.190 nan 0.000 0.477 70 F N 0.640 120.581 119.950 -0.015 0.000 2.075 70 F HA -0.032 4.494 4.527 -0.001 0.000 0.297 70 F C 1.416 177.228 175.800 0.020 0.000 1.113 70 F CA 0.764 58.761 58.000 -0.006 0.000 1.218 70 F CB -0.357 38.628 39.000 -0.024 0.000 0.984 70 F HN 0.475 nan 8.300 nan 0.000 0.472 71 D N 0.234 120.761 120.400 0.211 0.000 2.428 71 D HA 0.107 4.747 4.640 -0.001 0.000 0.221 71 D C 1.489 177.851 176.300 0.104 0.000 1.123 71 D CA -0.114 53.990 54.000 0.174 0.000 0.869 71 D CB 0.706 41.656 40.800 0.249 0.000 1.032 71 D HN 0.029 nan 8.370 nan 0.000 0.506 72 R N 2.078 122.629 120.500 0.085 0.000 2.117 72 R HA -0.200 4.139 4.340 -0.001 0.000 0.243 72 R C 1.789 178.112 176.300 0.038 0.000 1.143 72 R CA 1.981 58.111 56.100 0.050 0.000 0.968 72 R CB 0.051 30.379 30.300 0.045 0.000 0.863 72 R HN 0.463 nan 8.270 nan 0.000 0.444 73 S N -0.543 115.187 115.700 0.050 0.000 2.442 73 S HA -0.092 4.378 4.470 -0.001 0.000 0.236 73 S C 1.684 176.295 174.600 0.019 0.000 1.007 73 S CA 0.820 59.037 58.200 0.028 0.000 0.965 73 S CB 0.049 63.266 63.200 0.028 0.000 0.773 73 S HN 0.234 nan 8.310 nan 0.000 0.504 74 M N 1.580 121.207 119.600 0.045 0.000 2.563 74 M HA 0.307 4.786 4.480 -0.001 0.000 0.231 74 M C 1.978 178.278 176.300 0.000 0.000 1.136 74 M CA 0.088 55.411 55.300 0.039 0.000 1.026 74 M CB -1.036 31.620 32.600 0.093 0.000 1.597 74 M HN 0.469 nan 8.290 nan 0.000 0.495 75 S N 1.663 117.360 115.700 -0.005 0.000 2.345 75 S HA -0.047 4.423 4.470 -0.001 0.000 0.220 75 S C -0.717 173.870 174.600 -0.022 0.000 1.031 75 S CA 1.249 59.438 58.200 -0.019 0.000 0.996 75 S CB -0.745 62.448 63.200 -0.012 0.000 0.882 75 S HN 0.200 nan 8.310 nan 0.000 0.445 76 P HA -0.037 nan 4.420 nan 0.000 0.216 76 P C 1.317 178.604 177.300 -0.021 0.000 1.153 76 P CA 1.576 64.664 63.100 -0.019 0.000 0.858 76 P CB -0.194 31.496 31.700 -0.018 0.000 0.789 77 A N -0.801 122.006 122.820 -0.021 0.000 1.898 77 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 77 A C 2.350 179.920 177.584 -0.023 0.000 1.181 77 A CA 1.557 53.582 52.037 -0.020 0.000 0.620 77 A CB -1.612 17.379 19.000 -0.014 0.000 0.819 77 A HN 0.028 nan 8.150 nan 0.000 0.442 78 V N 0.053 119.949 119.914 -0.031 0.000 2.295 78 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 78 V C 2.520 178.590 176.094 -0.041 0.000 1.049 78 V CA 2.273 64.546 62.300 -0.045 0.000 1.024 78 V CB -0.620 31.162 31.823 -0.068 0.000 0.648 78 V HN 0.744 nan 8.190 nan 0.000 0.447 79 E N 0.065 120.244 120.200 -0.036 0.000 2.150 79 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 79 E C 2.204 178.788 176.600 -0.027 0.000 0.985 79 E CA 1.444 57.825 56.400 -0.031 0.000 0.814 79 E CB 0.055 29.739 29.700 -0.027 0.000 0.752 79 E HN 0.576 nan 8.360 nan 0.000 0.466 80 K N 0.185 120.571 120.400 -0.024 0.000 2.076 80 K HA -0.002 4.317 4.320 -0.001 0.000 0.204 80 K C 1.886 178.473 176.600 -0.021 0.000 1.051 80 K CA 1.086 57.360 56.287 -0.021 0.000 0.949 80 K CB -0.132 32.357 32.500 -0.019 0.000 0.726 80 K HN 0.093 nan 8.250 nan 0.000 0.443 81 A N 0.771 123.577 122.820 -0.023 0.000 2.019 81 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 81 A C 2.042 179.611 177.584 -0.025 0.000 1.164 81 A CA 1.294 53.318 52.037 -0.022 0.000 0.644 81 A CB -0.552 18.434 19.000 -0.023 0.000 0.805 81 A HN 0.372 nan 8.150 nan 0.000 0.449 82 I N -1.049 119.504 120.570 -0.029 0.000 2.406 82 I HA -0.201 3.968 4.170 -0.001 0.000 0.249 82 I C 2.566 178.667 176.117 -0.027 0.000 1.122 82 I CA 1.001 62.283 61.300 -0.031 0.000 1.431 82 I CB -0.232 37.746 38.000 -0.036 0.000 1.087 82 I HN 0.319 nan 8.210 nan 0.000 0.424 83 M N 0.276 119.862 119.600 -0.024 0.000 2.200 83 M HA -0.087 4.392 4.480 -0.001 0.000 0.265 83 M C 2.400 178.689 176.300 -0.018 0.000 1.066 83 M CA 1.524 56.812 55.300 -0.021 0.000 1.127 83 M CB -0.432 32.156 32.600 -0.019 0.000 1.379 83 M HN 0.235 nan 8.290 nan 0.000 0.420 84 A N 0.163 122.973 122.820 -0.017 0.000 2.172 84 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 84 A C 2.206 179.781 177.584 -0.015 0.000 1.154 84 A CA 1.703 53.731 52.037 -0.015 0.000 0.701 84 A CB -0.593 18.398 19.000 -0.014 0.000 0.789 84 A HN 0.569 nan 8.150 nan 0.000 0.465 85 S N -1.938 113.751 115.700 -0.018 0.000 2.517 85 S HA 0.162 4.632 4.470 -0.001 0.000 0.214 85 S C 0.042 174.630 174.600 -0.019 0.000 0.991 85 S CA 0.376 58.565 58.200 -0.018 0.000 0.906 85 S CB 0.219 63.406 63.200 -0.022 0.000 0.789 85 S HN 0.325 nan 8.310 nan 0.000 0.513 86 D N 0.834 121.222 120.400 -0.020 0.000 2.591 86 D HA 0.211 4.850 4.640 -0.001 0.000 0.222 86 D C 0.401 176.690 176.300 -0.018 0.000 1.360 86 D CA -0.482 53.506 54.000 -0.020 0.000 0.967 86 D CB 1.456 42.242 40.800 -0.024 0.000 1.456 86 D HN 0.157 nan 8.370 nan 0.000 0.588 87 L N 1.778 122.992 121.223 -0.015 0.000 2.551 87 L HA 0.383 4.723 4.340 -0.001 0.000 0.228 87 L C 1.605 178.467 176.870 -0.014 0.000 1.153 87 L CA 1.483 56.315 54.840 -0.013 0.000 0.851 87 L CB -0.340 41.712 42.059 -0.011 0.000 0.959 87 L HN 0.389 nan 8.230 nan 0.000 0.451 88 G N -0.158 108.633 108.800 -0.016 0.000 3.042 88 G HA2 0.267 4.227 3.960 -0.001 0.000 0.212 88 G HA3 0.267 4.227 3.960 -0.001 0.000 0.212 88 G C 0.490 175.377 174.900 -0.020 0.000 1.166 88 G CA -0.279 44.811 45.100 -0.017 0.000 0.767 88 G HN 0.294 nan 8.290 nan 0.000 0.546 89 L N 1.859 123.069 121.223 -0.022 0.000 2.265 89 L HA 0.384 4.724 4.340 -0.001 0.000 0.289 89 L C -0.730 176.127 176.870 -0.021 0.000 1.033 89 L CA -0.705 54.121 54.840 -0.024 0.000 0.814 89 L CB 1.322 43.364 42.059 -0.028 0.000 1.203 89 L HN -0.045 nan 8.230 nan 0.000 0.423 90 N N 4.818 123.506 118.700 -0.020 0.000 2.898 90 N HA 0.298 5.037 4.740 -0.001 0.000 0.245 90 N C -2.365 173.134 175.510 -0.018 0.000 1.185 90 N CA -1.038 52.002 53.050 -0.017 0.000 0.879 90 N CB 0.986 39.465 38.487 -0.014 0.000 1.157 90 N HN 0.368 nan 8.380 nan 0.000 0.503 91 P HA 0.170 nan 4.420 nan 0.000 0.274 91 P C -0.555 176.735 177.300 -0.017 0.000 1.260 91 P CA -0.273 62.815 63.100 -0.021 0.000 0.793 91 P CB 1.065 32.750 31.700 -0.025 0.000 1.048 92 N N -1.012 117.677 118.700 -0.017 0.000 2.478 92 N HA 0.321 5.060 4.740 -0.001 0.000 0.291 92 N C -1.385 174.116 175.510 -0.014 0.000 1.090 92 N CA -0.481 52.561 53.050 -0.014 0.000 0.911 92 N CB 1.192 39.672 38.487 -0.011 0.000 1.546 92 N HN 0.352 nan 8.380 nan 0.000 0.500 93 S N 1.444 117.137 115.700 -0.013 0.000 2.621 93 S HA 0.861 5.330 4.470 -0.001 0.000 0.302 93 S C 0.426 175.021 174.600 -0.007 0.000 1.093 93 S CA -0.388 57.805 58.200 -0.011 0.000 1.017 93 S CB 2.004 65.196 63.200 -0.013 0.000 1.077 93 S HN 0.674 nan 8.310 nan 0.000 0.517 94 A N 0.823 123.640 122.820 -0.005 0.000 1.933 94 A HA 0.755 5.075 4.320 -0.001 0.000 0.198 94 A C 1.163 178.747 177.584 0.001 0.000 1.617 94 A CA 0.653 52.689 52.037 -0.002 0.000 1.039 94 A CB -0.349 18.651 19.000 -0.000 0.000 1.066 94 A HN 1.076 nan 8.150 nan 0.000 0.484 95 G N -1.501 107.301 108.800 0.002 0.000 2.736 95 G HA2 0.338 4.297 3.960 -0.001 0.000 0.152 95 G HA3 0.338 4.297 3.960 -0.001 0.000 0.152 95 G C 0.820 175.724 174.900 0.008 0.000 1.537 95 G CA 1.095 46.199 45.100 0.007 0.000 0.861 95 G HN 0.232 nan 8.290 nan 0.000 0.736 96 S N 0.944 116.651 115.700 0.012 0.000 2.539 96 S HA 0.309 4.778 4.470 -0.001 0.000 0.221 96 S C -0.440 174.160 174.600 -0.001 0.000 0.987 96 S CA -0.191 58.017 58.200 0.013 0.000 0.929 96 S CB 0.218 63.438 63.200 0.034 0.000 0.832 96 S HN 0.464 nan 8.310 nan 0.000 0.492 97 D N 0.632 121.031 120.400 -0.002 0.000 2.193 97 D HA 0.519 5.158 4.640 -0.001 0.000 0.249 97 D C -0.662 175.627 176.300 -0.017 0.000 1.034 97 D CA -0.191 53.803 54.000 -0.010 0.000 0.902 97 D CB 1.433 42.231 40.800 -0.003 0.000 1.182 97 D HN 0.076 nan 8.370 nan 0.000 0.436 98 I N 1.461 122.016 120.570 -0.025 0.000 2.503 98 I HA 0.214 4.383 4.170 -0.001 0.000 0.282 98 I C -0.441 175.660 176.117 -0.026 0.000 1.059 98 I CA -0.747 60.537 61.300 -0.027 0.000 1.081 98 I CB 1.388 39.365 38.000 -0.037 0.000 1.210 98 I HN 0.170 nan 8.210 nan 0.000 0.450 99 R N 6.072 126.560 120.500 -0.021 0.000 2.298 99 R HA 0.538 4.877 4.340 -0.001 0.000 0.310 99 R C -1.353 174.933 176.300 -0.023 0.000 1.068 99 R CA -0.190 55.898 56.100 -0.020 0.000 0.957 99 R CB 1.043 31.334 30.300 -0.015 0.000 1.003 99 R HN 0.424 nan 8.270 nan 0.000 0.454 100 V N 8.167 128.065 119.914 -0.027 0.000 2.327 100 V HA 0.300 4.420 4.120 -0.001 0.000 0.272 100 V C -2.086 173.989 176.094 -0.032 0.000 1.019 100 V CA -1.729 60.553 62.300 -0.030 0.000 0.814 100 V CB 1.190 32.991 31.823 -0.036 0.000 1.040 100 V HN 0.836 nan 8.190 nan 0.000 0.440 101 P HA 0.233 nan 4.420 nan 0.000 0.275 101 P C -0.928 176.350 177.300 -0.037 0.000 1.228 101 P CA -0.337 62.745 63.100 -0.030 0.000 0.786 101 P CB 1.365 33.052 31.700 -0.021 0.000 0.927 102 L N 4.444 125.639 121.223 -0.047 0.000 2.257 102 L HA 0.357 4.696 4.340 -0.001 0.000 0.290 102 L C -2.072 174.770 176.870 -0.047 0.000 1.044 102 L CA -1.997 52.807 54.840 -0.059 0.000 0.810 102 L CB 0.452 42.455 42.059 -0.093 0.000 1.193 102 L HN 0.209 nan 8.230 nan 0.000 0.425 103 P HA 0.182 nan 4.420 nan 0.000 0.271 103 P C -2.358 174.930 177.300 -0.021 0.000 1.226 103 P CA -1.105 61.980 63.100 -0.023 0.000 0.765 103 P CB -0.174 31.515 31.700 -0.019 0.000 0.835 104 P HA 0.034 nan 4.420 nan 0.000 0.263 104 P C -0.187 177.120 177.300 0.011 0.000 1.195 104 P CA 0.312 63.418 63.100 0.010 0.000 0.762 104 P CB 0.516 32.232 31.700 0.026 0.000 0.799 105 L N 2.765 123.998 121.223 0.016 0.000 2.452 105 L HA 0.194 4.533 4.340 -0.001 0.000 0.267 105 L C 1.618 178.502 176.870 0.023 0.000 1.188 105 L CA -0.182 54.667 54.840 0.016 0.000 0.821 105 L CB -0.054 42.016 42.059 0.019 0.000 1.102 105 L HN 0.442 nan 8.230 nan 0.000 0.470 106 T N -2.317 112.247 114.554 0.017 0.000 2.881 106 T HA 0.154 4.503 4.350 -0.001 0.000 0.278 106 T C 0.762 175.474 174.700 0.020 0.000 0.982 106 T CA -0.731 61.379 62.100 0.017 0.000 0.989 106 T CB 1.586 70.460 68.868 0.011 0.000 1.058 106 T HN 0.579 nan 8.240 nan 0.000 0.529 107 E N -0.008 120.203 120.200 0.018 0.000 2.153 107 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 107 E C 1.987 178.597 176.600 0.016 0.000 0.988 107 E CA 1.323 57.734 56.400 0.018 0.000 0.811 107 E CB -0.130 29.579 29.700 0.015 0.000 0.746 107 E HN 0.872 nan 8.360 nan 0.000 0.466 108 E N -0.659 119.549 120.200 0.013 0.000 2.152 108 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 108 E C 1.947 178.554 176.600 0.011 0.000 0.983 108 E CA 0.709 57.116 56.400 0.011 0.000 0.818 108 E CB 0.046 29.751 29.700 0.009 0.000 0.758 108 E HN -0.061 nan 8.360 nan 0.000 0.467 109 R N 0.696 121.202 120.500 0.012 0.000 2.090 109 R HA 0.054 4.394 4.340 -0.001 0.000 0.228 109 R C 2.040 178.348 176.300 0.014 0.000 1.110 109 R CA 1.330 57.436 56.100 0.010 0.000 0.973 109 R CB -0.145 30.160 30.300 0.007 0.000 0.869 109 R HN 0.065 nan 8.270 nan 0.000 0.440 110 R N 0.192 120.704 120.500 0.020 0.000 2.081 110 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 110 R C 2.107 178.421 176.300 0.024 0.000 1.131 110 R CA 1.984 58.100 56.100 0.026 0.000 0.960 110 R CB -0.132 30.188 30.300 0.034 0.000 0.856 110 R HN 0.193 nan 8.270 nan 0.000 0.436 111 K N 0.241 120.653 120.400 0.020 0.000 2.002 111 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 111 K C 1.688 178.299 176.600 0.018 0.000 1.048 111 K CA 1.679 57.977 56.287 0.019 0.000 0.930 111 K CB -0.158 32.351 32.500 0.015 0.000 0.714 111 K HN 0.076 nan 8.250 nan 0.000 0.438 112 D N 1.139 121.548 120.400 0.015 0.000 2.104 112 D HA -0.145 4.494 4.640 -0.001 0.000 0.194 112 D C 1.879 178.188 176.300 0.015 0.000 0.994 112 D CA 1.070 55.078 54.000 0.013 0.000 0.830 112 D CB -0.182 40.623 40.800 0.010 0.000 0.959 112 D HN 0.075 nan 8.370 nan 0.000 0.452 113 L N 0.102 121.334 121.223 0.015 0.000 2.141 113 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 113 L C 2.325 179.209 176.870 0.023 0.000 1.094 113 L CA 0.954 55.803 54.840 0.015 0.000 0.763 113 L CB -0.359 41.706 42.059 0.009 0.000 0.908 113 L HN 0.046 nan 8.230 nan 0.000 0.437 114 T N -0.479 114.091 114.554 0.027 0.000 2.821 114 T HA -0.154 4.196 4.350 -0.001 0.000 0.267 114 T C 1.892 176.614 174.700 0.037 0.000 1.046 114 T CA 1.104 63.224 62.100 0.034 0.000 1.139 114 T CB -0.005 68.882 68.868 0.032 0.000 0.871 114 T HN 0.290 nan 8.240 nan 0.000 0.454 115 K N 0.762 121.180 120.400 0.030 0.000 2.026 115 K HA 0.006 4.325 4.320 -0.001 0.000 0.208 115 K C 2.186 178.807 176.600 0.036 0.000 1.048 115 K CA 1.216 57.520 56.287 0.029 0.000 0.929 115 K CB -0.369 32.144 32.500 0.021 0.000 0.713 115 K HN 0.340 nan 8.250 nan 0.000 0.439 116 I N 0.790 121.380 120.570 0.034 0.000 2.208 116 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 116 I C 2.225 178.380 176.117 0.064 0.000 1.097 116 I CA 1.061 62.385 61.300 0.039 0.000 1.363 116 I CB -0.369 37.648 38.000 0.027 0.000 1.051 116 I HN -0.070 nan 8.210 nan 0.000 0.413 117 V N 0.615 120.571 119.914 0.070 0.000 2.453 117 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 117 V C 2.532 178.726 176.094 0.166 0.000 1.048 117 V CA 1.636 64.007 62.300 0.118 0.000 1.049 117 V CB -0.706 31.170 31.823 0.089 0.000 0.672 117 V HN 0.342 nan 8.190 nan 0.000 0.457 118 R N 0.018 120.579 120.500 0.101 0.000 2.148 118 R HA -0.065 4.274 4.340 -0.001 0.000 0.227 118 R C 2.350 178.681 176.300 0.052 0.000 1.103 118 R CA 1.207 57.351 56.100 0.073 0.000 0.983 118 R CB -0.505 29.822 30.300 0.045 0.000 0.874 118 R HN 0.595 nan 8.270 nan 0.000 0.451 119 G N 0.412 109.247 108.800 0.059 0.000 2.408 119 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 119 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 119 G C 1.029 175.961 174.900 0.054 0.000 1.156 119 G CA 0.191 45.316 45.100 0.042 0.000 0.793 119 G HN 0.296 nan 8.290 nan 0.000 0.535 120 E N 0.531 120.801 120.200 0.117 0.000 2.208 120 E HA 0.077 4.426 4.350 -0.001 0.000 0.193 120 E C 2.799 179.469 176.600 0.117 0.000 0.988 120 E CA 0.583 57.089 56.400 0.178 0.000 0.828 120 E CB -0.057 29.813 29.700 0.283 0.000 0.763 120 E HN 0.405 nan 8.360 nan 0.000 0.478 121 A N 1.351 124.185 122.820 0.023 0.000 1.873 121 A HA -0.213 4.106 4.320 -0.001 0.000 0.215 121 A C 2.108 179.505 177.584 -0.313 0.000 1.186 121 A CA 1.522 53.278 52.037 -0.468 0.000 0.616 121 A CB -0.314 18.519 19.000 -0.278 0.000 0.823 121 A HN 0.104 nan 8.150 nan 0.000 0.442 122 E N -0.004 120.114 120.200 -0.136 0.000 2.110 122 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 122 E C 2.125 178.673 176.600 -0.087 0.000 0.988 122 E CA 1.721 58.062 56.400 -0.098 0.000 0.804 122 E CB -0.362 29.309 29.700 -0.048 0.000 0.745 122 E HN 0.698 nan 8.360 nan 0.000 0.458 123 Q N -0.658 119.105 119.800 -0.062 0.000 2.119 123 Q HA -0.113 4.226 4.340 -0.001 0.000 0.201 123 Q C 1.938 177.904 176.000 -0.056 0.000 0.972 123 Q CA 1.458 57.240 55.803 -0.035 0.000 0.847 123 Q CB -0.175 28.566 28.738 0.005 0.000 0.903 123 Q HN 0.337 nan 8.270 nan 0.000 0.433 124 A N 0.841 123.591 122.820 -0.116 0.000 1.929 124 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 124 A C 2.055 179.549 177.584 -0.150 0.000 1.176 124 A CA 0.907 52.860 52.037 -0.140 0.000 0.628 124 A CB -0.320 18.488 19.000 -0.319 0.000 0.816 124 A HN 0.295 nan 8.150 nan 0.000 0.444 125 R N -0.668 119.723 120.500 -0.181 0.000 2.092 125 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 125 R C 1.966 178.220 176.300 -0.078 0.000 1.119 125 R CA 1.400 57.420 56.100 -0.133 0.000 0.970 125 R CB -0.405 29.815 30.300 -0.133 0.000 0.864 125 R HN 0.392 nan 8.270 nan 0.000 0.440 126 V N 0.841 120.716 119.914 -0.065 0.000 2.515 126 V HA -0.194 3.925 4.120 -0.001 0.000 0.250 126 V C 2.372 178.448 176.094 -0.030 0.000 1.058 126 V CA 1.818 64.094 62.300 -0.040 0.000 1.064 126 V CB -0.489 31.315 31.823 -0.031 0.000 0.675 126 V HN 0.374 nan 8.190 nan 0.000 0.461 127 A N -0.243 122.559 122.820 -0.031 0.000 1.898 127 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 127 A C 2.381 179.955 177.584 -0.017 0.000 1.181 127 A CA 1.878 53.904 52.037 -0.017 0.000 0.620 127 A CB -0.577 18.418 19.000 -0.009 0.000 0.819 127 A HN 0.328 nan 8.150 nan 0.000 0.442 128 V N -0.080 119.818 119.914 -0.027 0.000 2.343 128 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 128 V C 2.652 178.735 176.094 -0.019 0.000 1.051 128 V CA 2.260 64.547 62.300 -0.023 0.000 1.036 128 V CB -0.781 31.022 31.823 -0.033 0.000 0.654 128 V HN 0.527 nan 8.190 nan 0.000 0.451 129 R N 0.121 120.607 120.500 -0.024 0.000 2.075 129 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 129 R C 2.234 178.526 176.300 -0.013 0.000 1.126 129 R CA 1.565 57.654 56.100 -0.019 0.000 0.963 129 R CB -0.410 29.877 30.300 -0.021 0.000 0.858 129 R HN 0.476 nan 8.270 nan 0.000 0.435 130 N N 0.172 118.865 118.700 -0.013 0.000 2.223 130 N HA -0.120 4.619 4.740 -0.001 0.000 0.185 130 N C 1.700 177.207 175.510 -0.006 0.000 1.016 130 N CA 0.931 53.976 53.050 -0.008 0.000 0.863 130 N CB -0.156 38.326 38.487 -0.007 0.000 0.983 130 N HN 0.021 nan 8.380 nan 0.000 0.429 131 V N 0.229 120.139 119.914 -0.006 0.000 2.379 131 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 131 V C 2.312 178.404 176.094 -0.003 0.000 1.044 131 V CA 1.942 64.240 62.300 -0.003 0.000 1.036 131 V CB -0.993 30.829 31.823 -0.002 0.000 0.664 131 V HN 0.336 nan 8.190 nan 0.000 0.453 132 G N -0.474 108.323 108.800 -0.005 0.000 2.403 132 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 132 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 132 G C 1.694 176.591 174.900 -0.005 0.000 1.154 132 G CA 0.754 45.851 45.100 -0.005 0.000 0.784 132 G HN 0.423 nan 8.290 nan 0.000 0.538 133 R N 1.182 121.679 120.500 -0.005 0.000 2.096 133 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 133 R C 2.275 178.573 176.300 -0.003 0.000 1.127 133 R CA 2.145 58.242 56.100 -0.005 0.000 0.968 133 R CB -0.363 29.934 30.300 -0.006 0.000 0.861 133 R HN 0.514 nan 8.270 nan 0.000 0.440 134 D N -0.421 119.978 120.400 -0.003 0.000 2.224 134 D HA -0.074 4.565 4.640 -0.001 0.000 0.205 134 D C 1.675 177.974 176.300 -0.001 0.000 0.965 134 D CA 1.051 55.050 54.000 -0.002 0.000 0.852 134 D CB -0.094 40.705 40.800 -0.001 0.000 0.947 134 D HN 0.282 nan 8.370 nan 0.000 0.494 135 A N 0.400 123.219 122.820 -0.001 0.000 1.969 135 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 135 A C 1.990 179.573 177.584 -0.001 0.000 1.169 135 A CA 1.342 53.379 52.037 -0.001 0.000 0.635 135 A CB -0.845 18.154 19.000 -0.001 0.000 0.810 135 A HN 0.317 nan 8.150 nan 0.000 0.445 136 N N -0.197 118.502 118.700 -0.002 0.000 2.216 136 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 136 N C 0.840 176.349 175.510 -0.001 0.000 1.017 136 N CA 0.981 54.030 53.050 -0.002 0.000 0.861 136 N CB -0.117 38.368 38.487 -0.002 0.000 0.986 136 N HN 0.356 nan 8.380 nan 0.000 0.428 137 D N 1.203 121.602 120.400 -0.001 0.000 2.178 137 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 137 D C 1.592 177.892 176.300 -0.001 0.000 0.980 137 D CA 1.085 55.084 54.000 -0.001 0.000 0.842 137 D CB -0.031 40.768 40.800 -0.001 0.000 0.948 137 D HN 0.286 nan 8.370 nan 0.000 0.472 138 K N 0.351 120.751 120.400 -0.000 0.000 2.103 138 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 138 K C 2.189 178.788 176.600 -0.000 0.000 1.052 138 K CA 0.496 56.783 56.287 -0.000 0.000 0.945 138 K CB 0.024 32.524 32.500 0.000 0.000 0.722 138 K HN 0.036 nan 8.250 nan 0.000 0.443 139 V N 1.654 121.568 119.914 -0.000 0.000 2.379 139 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 139 V C 2.271 178.365 176.094 -0.000 0.000 1.044 139 V CA 1.568 63.868 62.300 -0.000 0.000 1.036 139 V CB -0.347 31.475 31.823 -0.000 0.000 0.664 139 V HN 0.237 nan 8.190 nan 0.000 0.453 140 K N 0.739 121.139 120.400 -0.001 0.000 2.097 140 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 140 K C 2.108 178.708 176.600 -0.000 0.000 1.049 140 K CA 1.499 57.785 56.287 -0.001 0.000 0.933 140 K CB -0.482 32.018 32.500 -0.001 0.000 0.717 140 K HN 0.432 nan 8.250 nan 0.000 0.442 141 A N 0.576 123.395 122.820 -0.000 0.000 1.902 141 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 141 A C 2.079 179.663 177.584 -0.000 0.000 1.181 141 A CA 1.404 53.441 52.037 -0.000 0.000 0.623 141 A CB -0.622 18.378 19.000 0.000 0.000 0.818 141 A HN 0.303 nan 8.150 nan 0.000 0.443 142 L N -1.110 120.113 121.223 0.000 0.000 2.083 142 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 142 L C 2.558 179.428 176.870 0.000 0.000 1.083 142 L CA 1.205 56.045 54.840 0.000 0.000 0.752 142 L CB -0.507 41.552 42.059 0.000 0.000 0.899 142 L HN 0.489 nan 8.230 nan 0.000 0.433 143 L N -0.037 121.186 121.223 -0.000 0.000 2.093 143 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 143 L C 2.403 179.273 176.870 -0.000 0.000 1.085 143 L CA 1.700 56.540 54.840 -0.000 0.000 0.755 143 L CB -0.450 41.608 42.059 -0.000 0.000 0.904 143 L HN 0.060 nan 8.230 nan 0.000 0.435 144 K N -0.262 120.138 120.400 -0.000 0.000 2.360 144 K HA -0.108 4.211 4.320 -0.001 0.000 0.201 144 K C 0.958 177.558 176.600 -0.000 0.000 1.046 144 K CA 1.092 57.379 56.287 -0.000 0.000 0.945 144 K CB -0.113 32.387 32.500 -0.000 0.000 0.750 144 K HN 0.528 nan 8.250 nan 0.000 0.464 145 D N 0.292 120.692 120.400 0.000 0.000 2.373 145 D HA 0.017 4.656 4.640 -0.001 0.000 0.265 145 D C 1.352 177.652 176.300 0.000 0.000 1.316 145 D CA 0.833 54.833 54.000 0.000 0.000 1.005 145 D CB 0.224 41.025 40.800 0.000 0.000 0.936 145 D HN 0.108 nan 8.370 nan 0.000 0.299 146 K N -0.918 119.482 120.400 0.000 0.000 2.532 146 K HA 0.163 4.483 4.320 -0.001 0.000 0.169 146 K C 1.426 178.026 176.600 0.000 0.000 1.870 146 K CA -0.203 56.084 56.287 0.000 0.000 1.217 146 K CB 0.479 32.979 32.500 0.000 0.000 1.863 146 K HN -0.150 nan 8.250 nan 0.000 0.566 147 E N 1.485 121.685 120.200 0.000 0.000 2.114 147 E HA -0.074 4.276 4.350 -0.001 0.000 0.199 147 E C 0.297 176.897 176.600 0.000 0.000 1.008 147 E CA 1.144 57.544 56.400 0.000 0.000 0.810 147 E CB 0.106 29.806 29.700 0.000 0.000 0.739 147 E HN 0.316 nan 8.360 nan 0.000 0.456 148 I N 0.360 120.930 120.570 0.000 0.000 2.460 148 I HA 0.060 4.230 4.170 -0.001 0.000 0.298 148 I C 0.300 176.417 176.117 -0.000 0.000 0.989 148 I CA -0.325 60.975 61.300 0.000 0.000 1.173 148 I CB 1.975 39.975 38.000 0.000 0.000 1.338 148 I HN -0.123 nan 8.210 nan 0.000 0.456 149 S N 2.812 118.512 115.700 -0.000 0.000 2.707 149 S HA 0.127 4.596 4.470 -0.001 0.000 0.276 149 S C 0.976 175.576 174.600 -0.000 0.000 1.179 149 S CA -0.472 57.728 58.200 -0.000 0.000 0.992 149 S CB 1.318 64.518 63.200 -0.000 0.000 1.030 149 S HN 0.707 nan 8.310 nan 0.000 0.554 150 E N 0.044 120.244 120.200 -0.000 0.000 2.418 150 E HA -0.131 4.218 4.350 -0.001 0.000 0.197 150 E C 0.809 177.408 176.600 -0.000 0.000 1.026 150 E CA 0.693 57.093 56.400 -0.000 0.000 0.862 150 E CB 0.128 29.828 29.700 -0.000 0.000 0.799 150 E HN 0.612 nan 8.360 nan 0.000 0.518 151 D N 0.058 120.458 120.400 -0.000 0.000 2.201 151 D HA -0.123 4.516 4.640 -0.001 0.000 0.209 151 D C 1.335 177.635 176.300 -0.000 0.000 0.961 151 D CA 1.022 55.022 54.000 -0.000 0.000 0.861 151 D CB 0.153 40.953 40.800 -0.000 0.000 0.997 151 D HN 0.048 nan 8.370 nan 0.000 0.486 152 D N 0.190 120.590 120.400 -0.000 0.000 2.097 152 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 152 D C 1.504 177.804 176.300 -0.000 0.000 0.989 152 D CA 1.093 55.093 54.000 -0.000 0.000 0.827 152 D CB -0.562 40.238 40.800 -0.000 0.000 0.966 152 D HN 0.317 nan 8.370 nan 0.000 0.456 153 D N 0.572 120.972 120.400 -0.000 0.000 2.104 153 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 153 D C 2.132 178.431 176.300 -0.001 0.000 0.994 153 D CA 1.582 55.581 54.000 -0.001 0.000 0.830 153 D CB 0.013 40.813 40.800 -0.001 0.000 0.959 153 D HN 0.235 nan 8.370 nan 0.000 0.452 154 R N -0.277 120.223 120.500 -0.001 0.000 2.096 154 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 154 R C 2.190 178.489 176.300 -0.001 0.000 1.127 154 R CA 1.108 57.207 56.100 -0.001 0.000 0.968 154 R CB -0.302 29.997 30.300 -0.001 0.000 0.861 154 R HN 0.027 nan 8.270 nan 0.000 0.440 155 R N 0.782 121.282 120.500 -0.001 0.000 2.075 155 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 155 R C 2.578 178.878 176.300 -0.001 0.000 1.126 155 R CA 1.680 57.779 56.100 -0.001 0.000 0.963 155 R CB -0.471 29.829 30.300 -0.000 0.000 0.858 155 R HN 0.299 nan 8.270 nan 0.000 0.435 156 S N 0.091 115.791 115.700 -0.001 0.000 2.368 156 S HA -0.181 4.289 4.470 -0.001 0.000 0.225 156 S C 1.801 176.400 174.600 -0.001 0.000 1.030 156 S CA 1.227 59.427 58.200 -0.001 0.000 0.999 156 S CB -0.061 63.138 63.200 -0.001 0.000 0.844 156 S HN 0.350 nan 8.310 nan 0.000 0.459 157 Q N 0.025 119.824 119.800 -0.001 0.000 2.124 157 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 157 Q C 1.708 177.706 176.000 -0.002 0.000 0.977 157 Q CA 1.694 57.495 55.803 -0.002 0.000 0.850 157 Q CB -0.274 28.463 28.738 -0.002 0.000 0.901 157 Q HN 0.536 nan 8.270 nan 0.000 0.429 158 D N 0.614 121.013 120.400 -0.002 0.000 2.084 158 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 158 D C 1.562 177.861 176.300 -0.002 0.000 0.985 158 D CA 0.983 54.982 54.000 -0.002 0.000 0.826 158 D CB -0.319 40.480 40.800 -0.001 0.000 0.978 158 D HN 0.113 nan 8.370 nan 0.000 0.456 159 D N -0.008 120.391 120.400 -0.001 0.000 2.123 159 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 159 D C 2.077 178.376 176.300 -0.001 0.000 0.992 159 D CA 0.536 54.535 54.000 -0.001 0.000 0.833 159 D CB 0.069 40.869 40.800 -0.000 0.000 0.954 159 D HN 0.013 nan 8.370 nan 0.000 0.455 160 V N 0.615 120.528 119.914 -0.002 0.000 2.427 160 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 160 V C 2.527 178.619 176.094 -0.004 0.000 1.051 160 V CA 1.641 63.940 62.300 -0.002 0.000 1.048 160 V CB -0.496 31.326 31.823 -0.002 0.000 0.666 160 V HN 0.186 nan 8.190 nan 0.000 0.456 161 Q N 0.669 120.467 119.800 -0.004 0.000 2.124 161 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 161 Q C 2.139 178.136 176.000 -0.005 0.000 0.977 161 Q CA 1.772 57.572 55.803 -0.005 0.000 0.850 161 Q CB -0.272 28.463 28.738 -0.005 0.000 0.901 161 Q HN 0.525 nan 8.270 nan 0.000 0.429 162 K N -0.044 120.354 120.400 -0.003 0.000 2.026 162 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 162 K C 2.199 178.798 176.600 -0.003 0.000 1.048 162 K CA 1.376 57.661 56.287 -0.003 0.000 0.929 162 K CB -0.394 32.106 32.500 -0.001 0.000 0.713 162 K HN 0.292 nan 8.250 nan 0.000 0.439 163 L N 1.053 122.275 121.223 -0.002 0.000 2.079 163 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 163 L C 2.476 179.344 176.870 -0.004 0.000 1.081 163 L CA 1.393 56.232 54.840 -0.001 0.000 0.752 163 L CB -0.770 41.289 42.059 -0.001 0.000 0.896 163 L HN 0.256 nan 8.230 nan 0.000 0.433 164 T N -1.306 113.244 114.554 -0.007 0.000 2.737 164 T HA -0.165 4.185 4.350 -0.001 0.000 0.265 164 T C 1.446 176.138 174.700 -0.013 0.000 1.038 164 T CA 1.391 63.484 62.100 -0.011 0.000 1.144 164 T CB -0.241 68.620 68.868 -0.013 0.000 0.866 164 T HN 0.297 nan 8.240 nan 0.000 0.434 165 D N 1.391 121.785 120.400 -0.011 0.000 2.144 165 D HA 0.005 4.644 4.640 -0.001 0.000 0.199 165 D C 2.325 178.620 176.300 -0.008 0.000 0.984 165 D CA 1.147 55.141 54.000 -0.011 0.000 0.834 165 D CB -0.432 40.364 40.800 -0.008 0.000 0.955 165 D HN 0.407 nan 8.370 nan 0.000 0.465 166 A N 0.913 123.731 122.820 -0.004 0.000 1.898 166 A HA 0.009 4.328 4.320 -0.001 0.000 0.216 166 A C 2.293 179.878 177.584 0.002 0.000 1.181 166 A CA 2.067 54.104 52.037 0.000 0.000 0.620 166 A CB -0.598 18.404 19.000 0.003 0.000 0.819 166 A HN 0.236 nan 8.150 nan 0.000 0.442 167 A N -0.198 122.621 122.820 -0.002 0.000 1.897 167 A HA 0.028 4.347 4.320 -0.001 0.000 0.215 167 A C 2.061 179.637 177.584 -0.012 0.000 1.181 167 A CA 1.286 53.323 52.037 -0.000 0.000 0.620 167 A CB -0.552 18.446 19.000 -0.003 0.000 0.821 167 A HN 0.456 nan 8.150 nan 0.000 0.443 168 I N -0.525 120.030 120.570 -0.026 0.000 2.454 168 I HA -0.224 3.945 4.170 -0.001 0.000 0.254 168 I C 2.193 178.289 176.117 -0.034 0.000 1.156 168 I CA 0.993 62.265 61.300 -0.047 0.000 1.433 168 I CB -0.147 37.826 38.000 -0.046 0.000 1.082 168 I HN 0.189 nan 8.210 nan 0.000 0.432 169 K N 1.141 121.534 120.400 -0.013 0.000 2.103 169 K HA -0.100 4.219 4.320 -0.001 0.000 0.204 169 K C 1.938 178.547 176.600 0.016 0.000 1.052 169 K CA 1.135 57.422 56.287 -0.000 0.000 0.945 169 K CB -0.177 32.325 32.500 0.004 0.000 0.722 169 K HN 0.376 nan 8.250 nan 0.000 0.443 170 K N 0.329 120.743 120.400 0.023 0.000 2.211 170 K HA -0.008 4.311 4.320 -0.001 0.000 0.203 170 K C 2.185 178.840 176.600 0.091 0.000 1.050 170 K CA 0.799 57.118 56.287 0.052 0.000 0.945 170 K CB -0.055 32.477 32.500 0.053 0.000 0.732 170 K HN 0.071 nan 8.250 nan 0.000 0.451 171 I N 1.387 121.984 120.570 0.044 0.000 2.406 171 I HA -0.189 3.981 4.170 -0.001 0.000 0.249 171 I C 2.151 178.292 176.117 0.040 0.000 1.122 171 I CA 1.003 62.306 61.300 0.007 0.000 1.431 171 I CB -0.012 37.818 38.000 -0.284 0.000 1.087 171 I HN 0.088 nan 8.210 nan 0.000 0.424 172 E N 0.966 121.168 120.200 0.004 0.000 2.152 172 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 172 E C 2.284 178.923 176.600 0.066 0.000 0.983 172 E CA 1.278 57.691 56.400 0.021 0.000 0.818 172 E CB -0.201 29.499 29.700 -0.001 0.000 0.758 172 E HN 0.496 nan 8.360 nan 0.000 0.467 173 A N 1.655 124.518 122.820 0.072 0.000 1.897 173 A HA 0.062 4.381 4.320 -0.001 0.000 0.215 173 A C 2.432 180.074 177.584 0.097 0.000 1.181 173 A CA 1.576 53.655 52.037 0.070 0.000 0.620 173 A CB -0.437 18.596 19.000 0.055 0.000 0.821 173 A HN 0.254 nan 8.150 nan 0.000 0.443 174 A N -0.150 122.760 122.820 0.151 0.000 1.930 174 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 174 A C 2.204 179.891 177.584 0.173 0.000 1.175 174 A CA 1.453 53.583 52.037 0.155 0.000 0.627 174 A CB -0.642 18.489 19.000 0.218 0.000 0.815 174 A HN 0.715 nan 8.150 nan 0.000 0.443 175 L N -0.610 120.785 121.223 0.287 0.000 2.017 175 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 175 L C 2.697 179.645 176.870 0.130 0.000 1.073 175 L CA 1.828 56.823 54.840 0.258 0.000 0.745 175 L CB -0.432 41.769 42.059 0.236 0.000 0.894 175 L HN 0.341 nan 8.230 nan 0.000 0.432 176 A N -0.176 122.703 122.820 0.098 0.000 1.883 176 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 176 A C 1.939 179.558 177.584 0.059 0.000 1.186 176 A CA 2.087 54.163 52.037 0.065 0.000 0.624 176 A CB -0.899 18.131 19.000 0.050 0.000 0.822 176 A HN 0.580 nan 8.150 nan 0.000 0.444 177 D N -0.587 119.848 120.400 0.059 0.000 2.123 177 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 177 D C 1.942 178.273 176.300 0.052 0.000 0.992 177 D CA 1.709 55.739 54.000 0.050 0.000 0.833 177 D CB -0.196 40.630 40.800 0.043 0.000 0.954 177 D HN 0.396 nan 8.370 nan 0.000 0.455 178 K N 1.255 121.682 120.400 0.044 0.000 2.097 178 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 178 K C 1.826 178.456 176.600 0.050 0.000 1.049 178 K CA 1.102 57.408 56.287 0.031 0.000 0.933 178 K CB -0.053 32.450 32.500 0.005 0.000 0.717 178 K HN 0.129 nan 8.250 nan 0.000 0.442 179 E N -0.321 119.913 120.200 0.058 0.000 2.051 179 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 179 E C 1.982 178.618 176.600 0.060 0.000 0.991 179 E CA 1.139 57.573 56.400 0.056 0.000 0.799 179 E CB -0.228 29.504 29.700 0.053 0.000 0.748 179 E HN 0.426 nan 8.360 nan 0.000 0.449 180 A N 1.554 124.410 122.820 0.060 0.000 1.908 180 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 180 A C 2.046 179.692 177.584 0.104 0.000 1.181 180 A CA 1.821 53.893 52.037 0.058 0.000 0.627 180 A CB -0.539 18.488 19.000 0.045 0.000 0.818 180 A HN 0.262 nan 8.150 nan 0.000 0.445 181 E N -0.450 119.838 120.200 0.148 0.000 2.153 181 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 181 E C 1.916 178.678 176.600 0.270 0.000 0.988 181 E CA 0.870 57.439 56.400 0.282 0.000 0.811 181 E CB -0.171 29.633 29.700 0.173 0.000 0.746 181 E HN 0.649 nan 8.360 nan 0.000 0.466 182 L N -0.074 121.233 121.223 0.140 0.000 2.027 182 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 182 L C 2.398 179.342 176.870 0.123 0.000 1.074 182 L CA 0.740 55.643 54.840 0.106 0.000 0.745 182 L CB -0.178 41.917 42.059 0.060 0.000 0.898 182 L HN 0.280 nan 8.230 nan 0.000 0.433 183 M N -1.103 118.556 119.600 0.099 0.000 2.419 183 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 183 M C 2.042 178.379 176.300 0.062 0.000 1.082 183 M CA 1.247 56.588 55.300 0.068 0.000 1.119 183 M CB -0.706 31.917 32.600 0.038 0.000 1.398 183 M HN 0.284 nan 8.290 nan 0.000 0.453 184 Q N -0.098 119.751 119.800 0.081 0.000 2.331 184 Q HA 0.061 4.400 4.340 -0.001 0.000 0.203 184 Q C -0.412 175.577 176.000 -0.019 0.000 0.944 184 Q CA 0.617 56.361 55.803 -0.099 0.000 0.892 184 Q CB 0.623 29.155 28.738 -0.344 0.000 0.983 184 Q HN 0.448 nan 8.270 nan 0.000 0.482 185 F N 0.000 119.949 119.950 -0.001 0.000 2.286 185 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 185 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 185 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 185 F HN 0.000 nan 8.300 nan 0.000 0.574