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 2zb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVQRVVLNS RPGKNGNPVA ENFRMEEVYL PDNINEGQVQ VRTLYLSVDP DATA SEQUENCE YMRCRMNEDT GTDYITPWQL SQVVDGGGIG IIEESKHTNL TKGDFVTSFY DATA SEQUENCE WPWQTKVILD GNSLEKVDPQ LVDGHLSYFL GAIGMPGLTS LIGIQEKGHI DATA SEQUENCE TAGSNKTMVV SGAAGACGSV AGQIGHFLGC SRVVGICGTH EKCILLTSEL DATA SEQUENCE GFDAAINYKK DNVAEQLRES CPAGVDVYFD NVGGNISDTV ISQMNENSHI DATA SEQUENCE ILCGQISQYN KDVPYPPPLS PAIEAIQKER NITRERFLVL NYKDKFEPGI DATA SEQUENCE LQLSQWFKEG KLKIKETVIN GLENMGAAFQ SMMTGGNIGK QIVCISEEIS 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 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.372 55.300 0.121 0.000 0.988 1 M CB 0.000 32.689 32.600 0.148 0.000 1.302 2 I N 2.322 122.948 120.570 0.092 0.000 2.371 2 I HA 0.424 4.594 4.170 0.000 0.000 0.290 2 I C 0.086 176.179 176.117 -0.039 0.000 1.028 2 I CA -0.768 60.519 61.300 -0.021 0.000 1.345 2 I CB 0.821 38.801 38.000 -0.032 0.000 1.407 2 I HN -0.051 nan 8.210 nan 0.000 0.501 3 V N 2.997 122.865 119.914 -0.077 0.000 3.102 3 V HA 0.605 4.726 4.120 0.000 0.000 0.312 3 V C -0.910 175.152 176.094 -0.054 0.000 1.135 3 V CA -0.871 61.407 62.300 -0.036 0.000 1.022 3 V CB 1.952 33.772 31.823 -0.005 0.000 1.056 3 V HN 0.643 nan 8.190 nan 0.000 0.436 4 Q N 1.736 121.523 119.800 -0.022 0.000 2.274 4 Q HA 0.790 5.130 4.340 0.000 0.000 0.260 4 Q C -0.370 175.638 176.000 0.015 0.000 0.974 4 Q CA -0.468 55.325 55.803 -0.016 0.000 0.876 4 Q CB 1.938 30.669 28.738 -0.011 0.000 1.297 4 Q HN 0.946 nan 8.270 nan 0.000 0.446 5 R N -0.907 119.605 120.500 0.019 0.000 2.774 5 R HA 0.828 5.168 4.340 0.000 0.000 0.272 5 R C -1.450 174.890 176.300 0.066 0.000 1.000 5 R CA -0.956 55.177 56.100 0.054 0.000 0.906 5 R CB 0.967 31.287 30.300 0.033 0.000 1.227 5 R HN 0.324 nan 8.270 nan 0.000 0.468 6 V N 2.369 122.356 119.914 0.122 0.000 2.435 6 V HA 0.503 4.624 4.120 0.000 0.000 0.290 6 V C 0.153 176.270 176.094 0.038 0.000 1.030 6 V CA -0.584 61.801 62.300 0.142 0.000 0.881 6 V CB 1.420 33.434 31.823 0.319 0.000 0.983 6 V HN 0.665 nan 8.190 nan 0.000 0.445 7 V N 3.374 123.293 119.914 0.009 0.000 3.046 7 V HA 0.733 4.853 4.120 0.000 0.000 0.316 7 V C -0.609 175.418 176.094 -0.110 0.000 1.104 7 V CA -1.202 61.042 62.300 -0.092 0.000 1.006 7 V CB 1.994 33.773 31.823 -0.072 0.000 1.058 7 V HN 0.670 nan 8.190 nan 0.000 0.440 8 L N 2.479 123.569 121.223 -0.221 0.000 2.315 8 L HA 0.473 4.813 4.340 0.000 0.000 0.283 8 L C 0.918 177.677 176.870 -0.186 0.000 1.089 8 L CA 0.577 55.244 54.840 -0.288 0.000 0.833 8 L CB 0.306 42.189 42.059 -0.294 0.000 1.170 8 L HN 0.925 nan 8.230 nan 0.000 0.442 9 N N 1.639 120.228 118.700 -0.185 0.000 2.336 9 N HA 0.051 4.792 4.740 0.000 0.000 0.177 9 N C -0.418 175.033 175.510 -0.099 0.000 1.018 9 N CA 0.815 53.802 53.050 -0.105 0.000 0.878 9 N CB 0.425 38.876 38.487 -0.060 0.000 0.997 9 N HN 0.748 nan 8.380 nan 0.000 0.433 10 S N -1.519 114.100 115.700 -0.135 0.000 2.588 10 S HA 0.533 5.003 4.470 0.000 0.000 0.269 10 S C -1.197 173.335 174.600 -0.115 0.000 1.157 10 S CA -1.114 57.030 58.200 -0.093 0.000 0.824 10 S CB 2.034 65.200 63.200 -0.057 0.000 1.126 10 S HN 0.100 nan 8.310 nan 0.000 0.464 11 R N 1.012 121.472 120.500 -0.067 0.000 2.532 11 R HA 0.495 4.835 4.340 0.000 0.000 0.295 11 R C -1.724 174.563 176.300 -0.022 0.000 0.968 11 R CA -2.131 53.938 56.100 -0.051 0.000 0.916 11 R CB 1.173 31.456 30.300 -0.028 0.000 1.124 11 R HN 0.563 nan 8.270 nan 0.000 0.463 12 P HA 0.030 nan 4.420 nan 0.000 0.231 12 P C 0.167 177.485 177.300 0.030 0.000 1.168 12 P CA 0.566 63.683 63.100 0.028 0.000 0.779 12 P CB 0.498 32.237 31.700 0.066 0.000 0.844 13 G N 0.855 109.669 108.800 0.024 0.000 2.712 13 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 13 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 13 G C 0.314 175.235 174.900 0.035 0.000 1.181 13 G CA -0.263 44.851 45.100 0.024 0.000 0.762 13 G HN 0.062 nan 8.290 nan 0.000 0.641 14 K N -0.045 120.372 120.400 0.029 0.000 2.211 14 K HA -0.065 4.255 4.320 0.000 0.000 0.204 14 K C 1.709 178.341 176.600 0.053 0.000 1.047 14 K CA 1.446 57.756 56.287 0.037 0.000 0.935 14 K CB -0.055 32.462 32.500 0.028 0.000 0.728 14 K HN 0.453 nan 8.250 nan 0.000 0.452 15 N N -0.043 118.686 118.700 0.049 0.000 2.230 15 N HA 0.026 4.766 4.740 0.000 0.000 0.202 15 N C 0.395 175.940 175.510 0.058 0.000 1.119 15 N CA 0.116 53.199 53.050 0.055 0.000 0.851 15 N CB 1.070 39.583 38.487 0.044 0.000 0.990 15 N HN 0.082 nan 8.380 nan 0.000 0.497 16 G N 0.308 109.145 108.800 0.061 0.000 2.522 16 G HA2 0.365 4.325 3.960 0.000 0.000 0.304 16 G HA3 0.365 4.325 3.960 0.000 0.000 0.304 16 G C -0.404 174.548 174.900 0.086 0.000 1.210 16 G CA -0.385 44.754 45.100 0.064 0.000 0.960 16 G HN 0.056 nan 8.290 nan 0.000 0.497 17 N N 0.780 119.532 118.700 0.087 0.000 2.430 17 N HA 0.471 5.211 4.740 0.000 0.000 0.292 17 N C -2.424 173.167 175.510 0.135 0.000 1.051 17 N CA -1.003 52.111 53.050 0.107 0.000 0.917 17 N CB 2.061 40.600 38.487 0.085 0.000 1.164 17 N HN 0.283 nan 8.380 nan 0.000 0.484 18 P HA 0.143 nan 4.420 nan 0.000 0.275 18 P C -0.942 176.510 177.300 0.254 0.000 1.227 18 P CA -0.360 62.909 63.100 0.281 0.000 0.781 18 P CB 0.950 32.969 31.700 0.533 0.000 0.906 19 V N -1.713 118.353 119.914 0.254 0.000 3.040 19 V HA 0.686 4.806 4.120 0.000 0.000 0.312 19 V C 1.342 177.624 176.094 0.313 0.000 1.115 19 V CA -0.401 62.034 62.300 0.225 0.000 0.998 19 V CB 0.986 32.893 31.823 0.140 0.000 1.042 19 V HN 0.528 nan 8.190 nan 0.000 0.433 20 A N 0.442 123.428 122.820 0.277 0.000 1.948 20 A HA -0.132 4.188 4.320 0.000 0.000 0.220 20 A C 1.616 179.395 177.584 0.325 0.000 1.177 20 A CA 2.223 54.454 52.037 0.324 0.000 0.636 20 A CB -0.777 18.337 19.000 0.190 0.000 0.815 20 A HN 1.046 nan 8.150 nan 0.000 0.449 21 E N 0.235 120.554 120.200 0.198 0.000 2.472 21 E HA -0.095 4.256 4.350 0.000 0.000 0.200 21 E C 1.259 177.909 176.600 0.083 0.000 1.046 21 E CA 0.787 57.266 56.400 0.132 0.000 0.871 21 E CB -0.597 29.154 29.700 0.084 0.000 0.806 21 E HN 0.804 nan 8.360 nan 0.000 0.533 22 N N -0.808 117.926 118.700 0.056 0.000 2.550 22 N HA 0.002 4.743 4.740 0.000 0.000 0.186 22 N C -0.543 174.722 175.510 -0.409 0.000 1.110 22 N CA 0.129 53.062 53.050 -0.196 0.000 0.912 22 N CB 0.175 38.461 38.487 -0.336 0.000 0.968 22 N HN 0.036 nan 8.380 nan 0.000 0.448 23 F N -0.008 119.962 119.950 0.032 0.000 2.522 23 F HA 0.497 5.024 4.527 0.000 0.000 0.324 23 F C 0.251 176.059 175.800 0.014 0.000 1.077 23 F CA -1.012 56.991 58.000 0.005 0.000 0.944 23 F CB 1.651 40.687 39.000 0.061 0.000 1.175 23 F HN -0.309 nan 8.300 nan 0.000 0.468 24 R N 3.010 123.613 120.500 0.172 0.000 2.621 24 R HA 0.584 4.924 4.340 0.000 0.000 0.284 24 R C -1.601 174.750 176.300 0.085 0.000 0.998 24 R CA -0.725 55.434 56.100 0.099 0.000 0.895 24 R CB 2.027 32.351 30.300 0.040 0.000 1.195 24 R HN 0.888 nan 8.270 nan 0.000 0.450 25 M N 4.168 123.808 119.600 0.066 0.000 2.300 25 M HA 0.323 4.803 4.480 0.000 0.000 0.348 25 M C -0.949 175.362 176.300 0.018 0.000 1.151 25 M CA -0.103 55.224 55.300 0.046 0.000 1.046 25 M CB 1.269 33.892 32.600 0.038 0.000 1.647 25 M HN 0.753 nan 8.290 nan 0.000 0.451 26 E N 2.867 123.068 120.200 0.003 0.000 2.445 26 E HA 0.532 4.882 4.350 0.000 0.000 0.273 26 E C -1.596 174.978 176.600 -0.044 0.000 0.961 26 E CA -1.083 55.305 56.400 -0.020 0.000 0.807 26 E CB 1.730 31.417 29.700 -0.021 0.000 1.362 26 E HN 0.623 nan 8.360 nan 0.000 0.453 27 E N 0.302 120.454 120.200 -0.080 0.000 2.202 27 E HA 0.510 4.860 4.350 0.000 0.000 0.272 27 E C -0.662 175.816 176.600 -0.204 0.000 0.951 27 E CA -1.024 55.291 56.400 -0.141 0.000 0.813 27 E CB 2.374 31.967 29.700 -0.178 0.000 1.151 27 E HN 0.439 nan 8.360 nan 0.000 0.398 28 V N -0.856 118.909 119.914 -0.247 0.000 3.159 28 V HA 0.513 4.633 4.120 0.000 0.000 0.308 28 V C -1.404 174.470 176.094 -0.367 0.000 1.190 28 V CA -1.046 61.096 62.300 -0.262 0.000 1.037 28 V CB 0.956 32.726 31.823 -0.089 0.000 1.060 28 V HN 0.573 nan 8.190 nan 0.000 0.437 29 Y N 1.390 121.694 120.300 0.006 0.000 2.334 29 Y HA 0.707 5.257 4.550 0.001 0.000 0.328 29 Y C -0.038 175.865 175.900 0.004 0.000 1.130 29 Y CA -0.752 57.352 58.100 0.005 0.000 1.163 29 Y CB 1.810 40.272 38.460 0.003 0.000 1.207 29 Y HN 0.563 nan 8.280 nan 0.000 0.471 30 L N 7.157 128.468 121.223 0.148 0.000 2.287 30 L HA 0.486 4.827 4.340 0.000 0.000 0.280 30 L C -2.504 174.416 176.870 0.083 0.000 1.055 30 L CA -3.149 51.742 54.840 0.084 0.000 0.863 30 L CB -0.082 42.010 42.059 0.054 0.000 1.245 30 L HN 0.382 nan 8.230 nan 0.000 0.432 31 P HA 0.007 nan 4.420 nan 0.000 0.265 31 P C -0.327 176.991 177.300 0.031 0.000 1.193 31 P CA 0.035 63.161 63.100 0.044 0.000 0.765 31 P CB 0.493 32.210 31.700 0.029 0.000 0.823 32 D N 2.760 123.176 120.400 0.025 0.000 2.948 32 D HA -0.053 4.587 4.640 0.000 0.000 0.241 32 D C -0.628 175.679 176.300 0.012 0.000 1.198 32 D CA -0.081 53.931 54.000 0.019 0.000 0.926 32 D CB -1.159 39.650 40.800 0.016 0.000 1.151 32 D HN 0.056 nan 8.370 nan 0.000 0.441 33 N N 1.540 120.246 118.700 0.011 0.000 2.707 33 N HA 0.224 4.964 4.740 0.000 0.000 0.235 33 N C -0.514 174.999 175.510 0.006 0.000 1.028 33 N CA -0.370 52.684 53.050 0.007 0.000 0.906 33 N CB 0.896 39.386 38.487 0.005 0.000 1.131 33 N HN 0.292 nan 8.380 nan 0.000 0.509 34 I N 1.891 122.465 120.570 0.007 0.000 2.297 34 I HA 0.165 4.335 4.170 0.000 0.000 0.291 34 I C 0.161 176.283 176.117 0.007 0.000 1.033 34 I CA -0.561 60.743 61.300 0.007 0.000 1.253 34 I CB 0.452 38.458 38.000 0.010 0.000 1.396 34 I HN 0.173 nan 8.210 nan 0.000 0.476 35 N N 4.286 122.990 118.700 0.007 0.000 2.447 35 N HA 0.156 4.897 4.740 0.000 0.000 0.271 35 N C -0.100 175.416 175.510 0.010 0.000 1.226 35 N CA -0.736 52.317 53.050 0.006 0.000 0.980 35 N CB 0.506 38.995 38.487 0.003 0.000 1.206 35 N HN 0.415 nan 8.380 nan 0.000 0.558 36 E N 0.090 120.291 120.200 0.001 0.000 2.652 36 E HA 0.162 4.512 4.350 0.000 0.000 0.255 36 E C 0.858 177.460 176.600 0.002 0.000 0.952 36 E CA 1.181 57.577 56.400 -0.007 0.000 0.947 36 E CB -0.588 29.101 29.700 -0.019 0.000 0.912 36 E HN 0.726 nan 8.360 nan 0.000 0.489 37 G N 3.529 112.332 108.800 0.006 0.000 2.176 37 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 37 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 37 G C 0.156 175.160 174.900 0.173 0.000 0.979 37 G CA 0.445 45.583 45.100 0.063 0.000 0.641 37 G HN 0.542 nan 8.290 nan 0.000 0.530 38 Q N -0.608 119.249 119.800 0.094 0.000 2.241 38 Q HA 0.742 5.083 4.340 0.000 0.000 0.262 38 Q C 0.093 176.124 176.000 0.051 0.000 1.014 38 Q CA -0.448 55.391 55.803 0.060 0.000 0.885 38 Q CB 2.827 31.578 28.738 0.022 0.000 1.311 38 Q HN 0.855 nan 8.270 nan 0.000 0.461 39 V N -2.137 117.781 119.914 0.008 0.000 3.078 39 V HA 0.523 4.643 4.120 0.000 0.000 0.311 39 V C -1.253 174.829 176.094 -0.019 0.000 1.138 39 V CA -1.021 61.278 62.300 -0.000 0.000 1.007 39 V CB 1.899 33.711 31.823 -0.018 0.000 1.045 39 V HN 0.827 nan 8.190 nan 0.000 0.432 40 Q N 1.743 121.540 119.800 -0.005 0.000 2.307 40 Q HA 0.735 5.075 4.340 0.000 0.000 0.262 40 Q C -1.027 174.983 176.000 0.017 0.000 0.961 40 Q CA -0.650 55.152 55.803 -0.001 0.000 0.882 40 Q CB 2.008 30.752 28.738 0.010 0.000 1.264 40 Q HN 1.231 nan 8.270 nan 0.000 0.446 41 V N 1.209 121.143 119.914 0.033 0.000 2.864 41 V HA 0.680 4.800 4.120 0.000 0.000 0.314 41 V C -0.791 175.407 176.094 0.174 0.000 1.073 41 V CA -1.199 61.175 62.300 0.123 0.000 0.956 41 V CB 1.786 33.735 31.823 0.211 0.000 1.023 41 V HN 0.872 nan 8.190 nan 0.000 0.435 42 R N 1.776 122.389 120.500 0.188 0.000 2.255 42 R HA 0.503 4.844 4.340 0.000 0.000 0.326 42 R C -0.349 176.085 176.300 0.224 0.000 0.986 42 R CA -0.253 55.942 56.100 0.159 0.000 0.847 42 R CB 1.230 31.580 30.300 0.082 0.000 1.111 42 R HN 0.954 nan 8.270 nan 0.000 0.452 43 T N 5.788 120.485 114.554 0.238 0.000 2.870 43 T HA 0.121 4.471 4.350 0.000 0.000 0.300 43 T C 1.276 175.910 174.700 -0.111 0.000 0.989 43 T CA -0.115 62.056 62.100 0.119 0.000 1.139 43 T CB 0.839 69.818 68.868 0.186 0.000 0.920 43 T HN 0.560 nan 8.240 nan 0.000 0.537 44 L N 1.668 122.736 121.223 -0.259 0.000 2.347 44 L HA 0.329 4.669 4.340 0.000 0.000 0.196 44 L C -0.313 176.103 176.870 -0.757 0.000 1.072 44 L CA 0.382 54.963 54.840 -0.433 0.000 0.817 44 L CB 0.204 42.083 42.059 -0.300 0.000 1.029 44 L HN 0.571 nan 8.230 nan 0.000 0.478 45 Y N -0.487 119.676 120.300 -0.228 0.000 2.512 45 Y HA 0.650 5.201 4.550 0.001 0.000 0.348 45 Y C -0.588 175.141 175.900 -0.285 0.000 0.990 45 Y CA -0.767 57.208 58.100 -0.208 0.000 1.033 45 Y CB 1.862 40.236 38.460 -0.144 0.000 1.259 45 Y HN -0.201 nan 8.280 nan 0.000 0.461 46 L N 1.449 122.621 121.223 -0.085 0.000 2.401 46 L HA 0.600 4.940 4.340 0.000 0.000 0.266 46 L C -0.269 176.549 176.870 -0.087 0.000 0.991 46 L CA -0.856 53.887 54.840 -0.162 0.000 0.818 46 L CB 2.392 44.221 42.059 -0.384 0.000 1.321 46 L HN 0.617 nan 8.230 nan 0.000 0.413 47 S N 1.275 116.981 115.700 0.010 0.000 2.646 47 S HA 0.747 5.217 4.470 0.000 0.000 0.276 47 S C -0.648 174.001 174.600 0.082 0.000 1.222 47 S CA -0.595 57.648 58.200 0.071 0.000 1.014 47 S CB 1.413 64.719 63.200 0.177 0.000 0.991 47 S HN 0.400 nan 8.310 nan 0.000 0.533 48 V N 1.271 121.251 119.914 0.111 0.000 2.680 48 V HA 0.759 4.879 4.120 0.000 0.000 0.309 48 V C -1.026 175.208 176.094 0.233 0.000 1.052 48 V CA -0.769 61.670 62.300 0.231 0.000 0.908 48 V CB 1.816 33.786 31.823 0.244 0.000 1.001 48 V HN 0.867 nan 8.190 nan 0.000 0.431 49 D N 3.463 124.011 120.400 0.247 0.000 2.661 49 D HA 0.397 5.037 4.640 0.000 0.000 0.228 49 D C -2.396 174.020 176.300 0.194 0.000 1.183 49 D CA -1.154 52.952 54.000 0.176 0.000 0.844 49 D CB 3.066 43.966 40.800 0.167 0.000 1.555 49 D HN 0.215 nan 8.370 nan 0.000 0.453 50 P HA -0.179 nan 4.420 nan 0.000 0.216 50 P C 1.500 178.981 177.300 0.301 0.000 1.150 50 P CA 1.316 64.604 63.100 0.312 0.000 0.843 50 P CB -0.150 31.756 31.700 0.343 0.000 0.787 51 Y N -1.543 118.891 120.300 0.222 0.000 2.384 51 Y HA -0.124 4.426 4.550 0.000 0.000 0.289 51 Y C 1.892 177.766 175.900 -0.043 0.000 1.152 51 Y CA 0.926 59.046 58.100 0.034 0.000 1.258 51 Y CB -1.748 36.731 38.460 0.032 0.000 0.979 51 Y HN -0.112 nan 8.280 nan 0.000 0.549 52 M N 0.186 119.431 119.600 -0.593 0.000 2.358 52 M HA -0.134 4.346 4.480 0.000 0.000 0.264 52 M C 2.199 178.287 176.300 -0.353 0.000 1.064 52 M CA 1.613 56.518 55.300 -0.659 0.000 1.093 52 M CB -0.255 32.074 32.600 -0.451 0.000 1.401 52 M HN 0.223 nan 8.290 nan 0.000 0.440 53 R N 0.678 121.234 120.500 0.094 0.000 2.105 53 R HA -0.124 4.216 4.340 0.000 0.000 0.239 53 R C 1.862 178.145 176.300 -0.029 0.000 1.135 53 R CA 2.042 58.274 56.100 0.221 0.000 0.967 53 R CB -1.084 29.426 30.300 0.349 0.000 0.861 53 R HN 0.455 nan 8.270 nan 0.000 0.442 54 C N 0.012 119.227 119.300 -0.142 0.000 2.440 54 C HA 0.075 4.535 4.460 0.000 0.000 0.278 54 C C 2.331 177.181 174.990 -0.233 0.000 1.295 54 C CA 0.602 59.515 59.018 -0.175 0.000 1.738 54 C CB -0.864 26.765 27.740 -0.186 0.000 1.987 54 C HN 0.488 nan 8.230 nan 0.000 0.492 55 R N 0.742 120.983 120.500 -0.432 0.000 2.189 55 R HA 0.004 4.345 4.340 0.000 0.000 0.223 55 R C 1.948 177.995 176.300 -0.422 0.000 1.092 55 R CA 1.002 56.699 56.100 -0.671 0.000 0.989 55 R CB -0.312 29.051 30.300 -1.562 0.000 0.876 55 R HN 0.594 nan 8.270 nan 0.000 0.457 56 M N 0.522 119.973 119.600 -0.247 0.000 2.476 56 M HA -0.030 4.450 4.480 0.000 0.000 0.262 56 M C -0.018 176.271 176.300 -0.019 0.000 1.079 56 M CA 0.678 55.976 55.300 -0.003 0.000 1.104 56 M CB -0.057 32.560 32.600 0.029 0.000 1.409 56 M HN 0.004 nan 8.290 nan 0.000 0.467 57 N N 0.698 119.367 118.700 -0.052 0.000 2.508 57 N HA 0.029 4.769 4.740 0.000 0.000 0.285 57 N C 0.535 176.024 175.510 -0.035 0.000 1.144 57 N CA -0.063 52.967 53.050 -0.032 0.000 0.978 57 N CB 1.107 39.575 38.487 -0.032 0.000 1.180 57 N HN 0.152 nan 8.380 nan 0.000 0.484 58 E N 0.166 120.354 120.200 -0.021 0.000 2.118 58 E HA -0.205 4.145 4.350 0.000 0.000 0.195 58 E C -0.539 176.044 176.600 -0.029 0.000 0.992 58 E CA 1.245 57.633 56.400 -0.020 0.000 0.804 58 E CB 0.192 29.884 29.700 -0.014 0.000 0.741 58 E HN 0.596 nan 8.360 nan 0.000 0.458 59 D N -1.540 118.841 120.400 -0.032 0.000 2.492 59 D HA 0.052 4.692 4.640 0.000 0.000 0.248 59 D C 0.606 176.876 176.300 -0.050 0.000 1.101 59 D CA -0.108 53.869 54.000 -0.038 0.000 0.840 59 D CB 1.623 42.406 40.800 -0.029 0.000 1.209 59 D HN -0.016 nan 8.370 nan 0.000 0.524 60 T N 1.055 115.569 114.554 -0.065 0.000 3.023 60 T HA 0.210 4.561 4.350 0.000 0.000 0.266 60 T C 1.706 176.366 174.700 -0.066 0.000 1.093 60 T CA 0.683 62.735 62.100 -0.081 0.000 1.129 60 T CB -0.176 68.635 68.868 -0.095 0.000 0.899 60 T HN 0.920 nan 8.240 nan 0.000 0.491 61 G N 0.218 108.988 108.800 -0.051 0.000 2.157 61 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 61 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 61 G C 0.206 175.082 174.900 -0.039 0.000 0.979 61 G CA 0.483 45.563 45.100 -0.033 0.000 0.650 61 G HN 1.192 nan 8.290 nan 0.000 0.529 62 T N -1.628 112.885 114.554 -0.068 0.000 2.942 62 T HA 0.511 4.861 4.350 0.000 0.000 0.327 62 T C 0.114 174.713 174.700 -0.169 0.000 1.360 62 T CA 0.480 62.521 62.100 -0.097 0.000 1.055 62 T CB 1.235 70.080 68.868 -0.038 0.000 1.261 62 T HN -0.141 nan 8.240 nan 0.000 0.485 63 D N 1.510 121.707 120.400 -0.339 0.000 2.269 63 D HA 0.057 4.698 4.640 0.000 0.000 0.208 63 D C 1.032 177.088 176.300 -0.406 0.000 0.963 63 D CA 1.087 54.836 54.000 -0.417 0.000 0.864 63 D CB 0.004 40.446 40.800 -0.596 0.000 0.936 63 D HN 0.586 nan 8.370 nan 0.000 0.505 64 Y N 0.146 120.434 120.300 -0.020 0.000 2.561 64 Y HA 0.218 4.768 4.550 0.000 0.000 0.291 64 Y C 0.792 176.704 175.900 0.019 0.000 1.141 64 Y CA 0.054 58.152 58.100 -0.004 0.000 1.303 64 Y CB -0.049 38.398 38.460 -0.021 0.000 1.015 64 Y HN -0.107 nan 8.280 nan 0.000 0.547 65 I N 0.131 120.747 120.570 0.077 0.000 2.499 65 I HA 0.280 4.450 4.170 0.000 0.000 0.288 65 I C -0.265 175.840 176.117 -0.019 0.000 1.048 65 I CA -1.012 60.316 61.300 0.046 0.000 1.062 65 I CB 2.038 40.042 38.000 0.008 0.000 1.238 65 I HN -0.156 nan 8.210 nan 0.000 0.426 66 T N 2.942 117.484 114.554 -0.019 0.000 2.907 66 T HA 0.553 4.904 4.350 0.000 0.000 0.284 66 T C -2.560 172.082 174.700 -0.097 0.000 1.004 66 T CA -2.071 60.000 62.100 -0.047 0.000 1.063 66 T CB 1.496 70.348 68.868 -0.026 0.000 0.992 66 T HN 0.275 nan 8.240 nan 0.000 0.483 67 P HA 0.143 nan 4.420 nan 0.000 0.275 67 P C -0.333 176.975 177.300 0.014 0.000 1.228 67 P CA -0.588 62.458 63.100 -0.092 0.000 0.786 67 P CB 0.549 32.221 31.700 -0.047 0.000 0.927 68 W N 1.423 122.670 121.300 -0.088 0.000 2.161 68 W HA 0.181 4.842 4.660 0.001 0.000 0.344 68 W C 0.700 177.155 176.519 -0.106 0.000 1.262 68 W CA 0.218 57.492 57.345 -0.118 0.000 1.270 68 W CB -0.125 29.232 29.460 -0.173 0.000 1.126 68 W HN 0.317 nan 8.180 nan 0.000 0.598 69 Q N 1.711 121.583 119.800 0.120 0.000 2.282 69 Q HA 0.397 4.738 4.340 0.000 0.000 0.260 69 Q C -0.142 175.846 176.000 -0.021 0.000 0.964 69 Q CA -1.030 54.790 55.803 0.028 0.000 0.880 69 Q CB 1.894 30.637 28.738 0.008 0.000 1.286 69 Q HN 0.340 nan 8.270 nan 0.000 0.445 70 L N 1.206 122.413 121.223 -0.027 0.000 2.485 70 L HA -0.038 4.302 4.340 0.000 0.000 0.275 70 L C 0.994 177.832 176.870 -0.054 0.000 1.207 70 L CA 0.427 55.236 54.840 -0.052 0.000 0.855 70 L CB 0.185 42.219 42.059 -0.041 0.000 1.114 70 L HN 0.840 nan 8.230 nan 0.000 0.485 71 S N 0.089 115.748 115.700 -0.068 0.000 2.981 71 S HA -0.210 4.260 4.470 0.000 0.000 0.274 71 S C 0.174 174.736 174.600 -0.064 0.000 1.297 71 S CA 1.074 59.239 58.200 -0.058 0.000 1.266 71 S CB -0.857 62.320 63.200 -0.038 0.000 1.542 71 S HN 0.781 nan 8.310 nan 0.000 0.674 72 Q N 0.123 119.873 119.800 -0.083 0.000 2.215 72 Q HA 0.639 4.979 4.340 0.000 0.000 0.256 72 Q C 0.175 176.087 176.000 -0.146 0.000 0.972 72 Q CA -0.579 55.170 55.803 -0.089 0.000 0.889 72 Q CB 1.918 30.614 28.738 -0.070 0.000 1.281 72 Q HN 0.234 nan 8.270 nan 0.000 0.456 73 V N 2.097 121.934 119.914 -0.128 0.000 2.763 73 V HA 0.026 4.146 4.120 0.000 0.000 0.306 73 V C -0.149 175.743 176.094 -0.337 0.000 1.059 73 V CA 0.149 62.349 62.300 -0.167 0.000 1.138 73 V CB 0.797 32.569 31.823 -0.084 0.000 0.940 73 V HN 0.524 nan 8.190 nan 0.000 0.489 74 V N 6.367 125.937 119.914 -0.575 0.000 3.170 74 V HA 0.519 4.640 4.120 0.000 0.000 0.309 74 V C -0.050 175.488 176.094 -0.927 0.000 1.071 74 V CA -0.201 61.371 62.300 -1.213 0.000 1.063 74 V CB 1.695 32.330 31.823 -1.981 0.000 1.123 74 V HN 1.119 nan 8.190 nan 0.000 0.464 75 D N -0.043 119.900 120.400 -0.761 0.000 2.599 75 D HA 0.709 5.349 4.640 0.000 0.000 0.252 75 D C -0.383 176.021 176.300 0.174 0.000 1.232 75 D CA -0.114 53.800 54.000 -0.143 0.000 0.819 75 D CB 2.211 43.087 40.800 0.126 0.000 1.401 75 D HN 0.904 nan 8.370 nan 0.000 0.429 76 G N -1.215 107.836 108.800 0.418 0.000 2.341 76 G HA2 0.535 4.496 3.960 0.000 0.000 0.299 76 G HA3 0.535 4.496 3.960 0.000 0.000 0.299 76 G C -0.469 174.650 174.900 0.364 0.000 1.274 76 G CA -0.354 44.970 45.100 0.373 0.000 0.853 76 G HN 0.647 nan 8.290 nan 0.000 0.493 77 G N -0.942 108.057 108.800 0.332 0.000 2.353 77 G HA2 0.596 4.557 3.960 0.000 0.000 0.239 77 G HA3 0.596 4.557 3.960 0.000 0.000 0.239 77 G C 0.393 175.453 174.900 0.266 0.000 1.295 77 G CA 0.967 46.291 45.100 0.372 0.000 0.884 77 G HN 1.538 nan 8.290 nan 0.000 0.537 78 G N 0.281 109.197 108.800 0.193 0.000 2.692 78 G HA2 0.565 4.526 3.960 0.000 0.000 0.291 78 G HA3 0.565 4.526 3.960 0.000 0.000 0.291 78 G C -1.399 173.234 174.900 -0.446 0.000 1.423 78 G CA -0.712 44.241 45.100 -0.245 0.000 0.843 78 G HN 0.536 nan 8.290 nan 0.000 0.486 79 I N 0.377 120.533 120.570 -0.690 0.000 2.582 79 I HA 0.767 4.938 4.170 0.000 0.000 0.292 79 I C 0.441 176.169 176.117 -0.648 0.000 1.066 79 I CA -0.388 60.656 61.300 -0.427 0.000 1.053 79 I CB 1.543 39.547 38.000 0.006 0.000 1.241 79 I HN 0.858 nan 8.210 nan 0.000 0.421 80 G N 5.114 113.731 108.800 -0.305 0.000 2.687 80 G HA2 0.686 4.646 3.960 0.000 0.000 0.291 80 G HA3 0.686 4.646 3.960 0.000 0.000 0.291 80 G C -1.987 173.085 174.900 0.287 0.000 1.420 80 G CA -0.494 44.620 45.100 0.024 0.000 0.796 80 G HN 0.485 nan 8.290 nan 0.000 0.485 81 I N 0.156 120.860 120.570 0.224 0.000 2.509 81 I HA 0.527 4.698 4.170 0.000 0.000 0.293 81 I C -0.354 175.787 176.117 0.040 0.000 1.020 81 I CA -1.366 59.957 61.300 0.037 0.000 1.088 81 I CB 1.537 39.484 38.000 -0.088 0.000 1.267 81 I HN 0.340 nan 8.210 nan 0.000 0.430 82 I N 7.380 127.929 120.570 -0.035 0.000 2.517 82 I HA 0.077 4.248 4.170 0.000 0.000 0.285 82 I C 0.846 176.943 176.117 -0.033 0.000 1.106 82 I CA 0.299 61.592 61.300 -0.012 0.000 1.402 82 I CB 0.699 38.681 38.000 -0.031 0.000 1.399 82 I HN 0.724 nan 8.210 nan 0.000 0.535 83 E N 4.528 124.727 120.200 -0.002 0.000 2.307 83 E HA 0.074 4.424 4.350 0.000 0.000 0.195 83 E C 0.273 176.870 176.600 -0.005 0.000 0.975 83 E CA 0.336 56.731 56.400 -0.007 0.000 0.878 83 E CB 0.725 30.431 29.700 0.010 0.000 0.845 83 E HN 0.603 nan 8.360 nan 0.000 0.488 84 E N 0.622 120.822 120.200 0.001 0.000 2.335 84 E HA 0.252 4.602 4.350 0.000 0.000 0.280 84 E C -1.781 174.825 176.600 0.010 0.000 0.918 84 E CA -0.322 56.081 56.400 0.005 0.000 0.765 84 E CB 2.085 31.790 29.700 0.008 0.000 1.218 84 E HN -0.046 nan 8.360 nan 0.000 0.425 85 S N 3.287 118.997 115.700 0.017 0.000 2.521 85 S HA 0.480 4.950 4.470 0.000 0.000 0.295 85 S C -0.577 174.049 174.600 0.044 0.000 1.098 85 S CA -0.582 57.640 58.200 0.036 0.000 0.999 85 S CB 1.094 64.321 63.200 0.045 0.000 1.034 85 S HN 0.508 nan 8.310 nan 0.000 0.483 86 K N 2.721 123.158 120.400 0.061 0.000 2.792 86 K HA 0.148 4.468 4.320 0.000 0.000 0.207 86 K C -0.654 175.982 176.600 0.061 0.000 1.103 86 K CA -0.365 55.947 56.287 0.043 0.000 1.048 86 K CB 0.301 32.816 32.500 0.024 0.000 0.777 86 K HN 0.646 nan 8.250 nan 0.000 0.468 87 H N 1.109 120.177 119.070 -0.003 0.000 2.505 87 H HA 0.077 4.633 4.556 0.000 0.000 0.338 87 H C 0.825 176.154 175.328 0.002 0.000 1.057 87 H CA 0.084 56.132 56.048 -0.001 0.000 1.202 87 H CB 1.642 31.404 29.762 0.000 0.000 1.466 87 H HN 0.169 nan 8.280 nan 0.000 0.499 88 T N 1.065 115.512 114.554 -0.178 0.000 3.025 88 T HA -0.144 4.206 4.350 0.000 0.000 0.270 88 T C 1.100 175.844 174.700 0.073 0.000 1.126 88 T CA 1.080 63.149 62.100 -0.050 0.000 1.105 88 T CB 0.101 68.904 68.868 -0.108 0.000 0.884 88 T HN 0.359 nan 8.240 nan 0.000 0.522 89 N N -0.050 118.823 118.700 0.288 0.000 2.187 89 N HA 0.341 5.081 4.740 0.000 0.000 0.212 89 N C -0.754 174.867 175.510 0.185 0.000 1.152 89 N CA -0.240 52.954 53.050 0.240 0.000 0.872 89 N CB 0.126 38.767 38.487 0.256 0.000 1.025 89 N HN 0.434 nan 8.380 nan 0.000 0.514 90 L N -0.032 121.308 121.223 0.195 0.000 2.386 90 L HA 0.531 4.872 4.340 0.000 0.000 0.271 90 L C -0.455 176.445 176.870 0.051 0.000 0.993 90 L CA -0.596 54.280 54.840 0.061 0.000 0.819 90 L CB 2.340 44.381 42.059 -0.030 0.000 1.294 90 L HN -0.137 nan 8.230 nan 0.000 0.414 91 T N 1.020 115.585 114.554 0.018 0.000 2.887 91 T HA 0.264 4.614 4.350 0.000 0.000 0.288 91 T C -0.424 174.261 174.700 -0.025 0.000 1.021 91 T CA -0.778 61.325 62.100 0.005 0.000 1.000 91 T CB 2.003 70.874 68.868 0.004 0.000 1.034 91 T HN 0.427 nan 8.240 nan 0.000 0.467 92 K N 0.899 121.284 120.400 -0.025 0.000 2.550 92 K HA 0.211 4.532 4.320 0.000 0.000 0.280 92 K C 1.332 177.880 176.600 -0.087 0.000 0.987 92 K CA 1.414 57.674 56.287 -0.046 0.000 1.048 92 K CB -0.377 32.105 32.500 -0.029 0.000 0.879 92 K HN 0.920 nan 8.250 nan 0.000 0.491 93 G N 2.820 111.530 108.800 -0.151 0.000 2.225 93 G HA2 -0.225 3.736 3.960 0.000 0.000 0.254 93 G HA3 -0.225 3.736 3.960 0.000 0.000 0.254 93 G C -0.307 174.329 174.900 -0.440 0.000 0.988 93 G CA 0.253 45.192 45.100 -0.268 0.000 0.625 93 G HN 0.741 nan 8.290 nan 0.000 0.527 94 D N 0.299 120.539 120.400 -0.266 0.000 2.399 94 D HA 0.500 5.140 4.640 0.000 0.000 0.241 94 D C 0.322 176.440 176.300 -0.303 0.000 1.133 94 D CA 0.260 54.139 54.000 -0.201 0.000 0.890 94 D CB 0.274 41.040 40.800 -0.057 0.000 1.201 94 D HN 0.108 nan 8.370 nan 0.000 0.432 95 F N 0.735 120.721 119.950 0.060 0.000 2.421 95 F HA 0.398 4.925 4.527 0.000 0.000 0.337 95 F C 0.595 176.430 175.800 0.059 0.000 1.105 95 F CA -0.764 57.279 58.000 0.072 0.000 1.049 95 F CB 1.247 40.294 39.000 0.078 0.000 1.139 95 F HN 0.002 nan 8.300 nan 0.000 0.479 96 V N -0.662 119.421 119.914 0.281 0.000 3.130 96 V HA 0.889 5.009 4.120 0.000 0.000 0.310 96 V C -0.711 175.566 176.094 0.306 0.000 1.158 96 V CA -0.594 61.848 62.300 0.237 0.000 1.029 96 V CB 1.627 33.597 31.823 0.244 0.000 1.057 96 V HN 0.751 nan 8.190 nan 0.000 0.436 97 T N 0.458 115.179 114.554 0.278 0.000 2.883 97 T HA 0.792 5.142 4.350 0.000 0.000 0.296 97 T C -0.952 174.001 174.700 0.423 0.000 1.117 97 T CA 0.221 62.509 62.100 0.314 0.000 1.006 97 T CB 1.858 70.787 68.868 0.100 0.000 1.191 97 T HN 1.671 nan 8.240 nan 0.000 0.508 98 S N 1.254 117.270 115.700 0.527 0.000 2.550 98 S HA 0.486 4.957 4.470 0.000 0.000 0.270 98 S C -0.417 174.423 174.600 0.399 0.000 1.145 98 S CA -0.654 57.798 58.200 0.422 0.000 0.852 98 S CB 1.217 64.668 63.200 0.419 0.000 1.119 98 S HN 0.735 nan 8.310 nan 0.000 0.465 99 F N 2.168 122.104 119.950 -0.024 0.000 2.789 99 F HA 0.325 4.852 4.527 0.001 0.000 0.300 99 F C -0.287 175.278 175.800 -0.391 0.000 1.132 99 F CA 0.183 58.034 58.000 -0.248 0.000 1.404 99 F CB 0.246 38.934 39.000 -0.520 0.000 1.114 99 F HN 0.661 nan 8.300 nan 0.000 0.584 100 Y N -0.652 119.845 120.300 0.328 0.000 2.578 100 Y HA 0.132 4.682 4.550 0.000 0.000 0.317 100 Y C -0.203 175.835 175.900 0.230 0.000 0.940 100 Y CA -1.349 56.872 58.100 0.202 0.000 1.174 100 Y CB -0.723 37.820 38.460 0.138 0.000 1.198 100 Y HN 0.068 nan 8.280 nan 0.000 0.597 101 W N 5.097 126.538 121.300 0.235 0.000 2.356 101 W HA 0.274 4.934 4.660 0.000 0.000 0.311 101 W C -2.778 173.891 176.519 0.251 0.000 1.328 101 W CA -2.501 54.979 57.345 0.225 0.000 1.251 101 W CB 1.206 30.796 29.460 0.217 0.000 1.280 101 W HN 0.179 nan 8.180 nan 0.000 0.524 102 P HA -0.100 nan 4.420 nan 0.000 0.268 102 P C -0.558 177.051 177.300 0.516 0.000 1.205 102 P CA 0.373 63.612 63.100 0.233 0.000 0.771 102 P CB 0.287 32.015 31.700 0.047 0.000 0.858 103 W N 4.030 125.392 121.300 0.103 0.000 2.110 103 W HA 0.327 4.988 4.660 0.000 0.000 0.450 103 W C 0.545 177.096 176.519 0.052 0.000 0.893 103 W CA 0.461 57.849 57.345 0.071 0.000 1.688 103 W CB -0.971 28.460 29.460 -0.049 0.000 1.779 103 W HN 0.353 nan 8.180 nan 0.000 0.300 104 Q N 0.239 120.216 119.800 0.295 0.000 2.391 104 Q HA 0.146 4.486 4.340 0.000 0.000 0.279 104 Q C 1.117 177.219 176.000 0.171 0.000 1.028 104 Q CA -0.111 55.798 55.803 0.176 0.000 0.836 104 Q CB 1.683 30.499 28.738 0.130 0.000 1.414 104 Q HN 0.208 nan 8.270 nan 0.000 0.397 105 T N 0.132 114.745 114.554 0.099 0.000 2.746 105 T HA 0.065 4.415 4.350 0.000 0.000 0.267 105 T C 0.210 174.978 174.700 0.113 0.000 1.039 105 T CA 0.975 63.124 62.100 0.082 0.000 1.142 105 T CB 0.053 68.942 68.868 0.035 0.000 0.866 105 T HN 0.426 nan 8.240 nan 0.000 0.444 106 K N 0.367 120.826 120.400 0.098 0.000 2.464 106 K HA 0.698 5.018 4.320 0.000 0.000 0.253 106 K C -1.712 174.930 176.600 0.069 0.000 0.933 106 K CA -0.897 55.447 56.287 0.095 0.000 0.801 106 K CB 3.197 35.733 32.500 0.060 0.000 1.271 106 K HN 0.027 nan 8.250 nan 0.000 0.430 107 V N 2.173 122.112 119.914 0.042 0.000 3.049 107 V HA 0.522 4.642 4.120 0.000 0.000 0.309 107 V C -0.779 175.281 176.094 -0.057 0.000 1.148 107 V CA -0.972 61.310 62.300 -0.031 0.000 0.990 107 V CB 2.250 33.993 31.823 -0.133 0.000 1.039 107 V HN 0.666 nan 8.190 nan 0.000 0.430 108 I N 3.654 124.188 120.570 -0.060 0.000 2.389 108 I HA 0.576 4.746 4.170 0.000 0.000 0.288 108 I C -0.870 175.197 176.117 -0.083 0.000 0.999 108 I CA -0.261 61.007 61.300 -0.054 0.000 1.129 108 I CB 1.497 39.483 38.000 -0.023 0.000 1.288 108 I HN 0.356 nan 8.210 nan 0.000 0.444 109 L N 4.294 125.454 121.223 -0.104 0.000 2.327 109 L HA 0.495 4.835 4.340 0.000 0.000 0.258 109 L C -0.521 176.309 176.870 -0.067 0.000 1.024 109 L CA -0.991 53.778 54.840 -0.118 0.000 0.825 109 L CB 2.012 43.940 42.059 -0.218 0.000 1.386 109 L HN 0.441 nan 8.230 nan 0.000 0.417 110 D N 0.547 120.920 120.400 -0.046 0.000 2.348 110 D HA 0.108 4.748 4.640 0.000 0.000 0.253 110 D C 1.121 177.405 176.300 -0.026 0.000 1.161 110 D CA 0.209 54.210 54.000 0.001 0.000 0.876 110 D CB 2.022 42.829 40.800 0.011 0.000 1.160 110 D HN 0.628 nan 8.370 nan 0.000 0.459 111 G N 4.058 112.848 108.800 -0.017 0.000 2.462 111 G HA2 -0.297 3.664 3.960 0.000 0.000 0.220 111 G HA3 -0.297 3.664 3.960 0.000 0.000 0.220 111 G C 1.278 176.004 174.900 -0.289 0.000 1.121 111 G CA 0.204 45.124 45.100 -0.301 0.000 0.758 111 G HN 0.532 nan 8.290 nan 0.000 0.559 112 N N 0.727 119.408 118.700 -0.030 0.000 2.512 112 N HA -0.068 4.673 4.740 0.000 0.000 0.183 112 N C 2.206 177.729 175.510 0.022 0.000 1.073 112 N CA 1.144 54.216 53.050 0.036 0.000 0.911 112 N CB 0.048 38.604 38.487 0.115 0.000 0.964 112 N HN 0.479 nan 8.380 nan 0.000 0.447 113 S N -0.742 114.964 115.700 0.009 0.000 2.575 113 S HA 0.227 4.697 4.470 0.000 0.000 0.215 113 S C 0.590 175.232 174.600 0.070 0.000 0.966 113 S CA -0.363 57.870 58.200 0.055 0.000 0.911 113 S CB -0.003 63.226 63.200 0.049 0.000 0.780 113 S HN 0.046 nan 8.310 nan 0.000 0.514 114 L N 1.245 122.478 121.223 0.017 0.000 2.322 114 L HA 0.628 4.968 4.340 0.000 0.000 0.269 114 L C -0.155 176.742 176.870 0.044 0.000 1.012 114 L CA -0.700 54.168 54.840 0.047 0.000 0.815 114 L CB 1.734 43.791 42.059 -0.003 0.000 1.295 114 L HN 0.264 nan 8.230 nan 0.000 0.438 115 E N 2.348 122.593 120.200 0.076 0.000 2.218 115 E HA 0.230 4.581 4.350 0.000 0.000 0.263 115 E C -1.175 175.440 176.600 0.025 0.000 0.879 115 E CA -0.806 55.617 56.400 0.040 0.000 0.762 115 E CB 1.912 31.637 29.700 0.041 0.000 1.166 115 E HN 0.429 nan 8.360 nan 0.000 0.415 116 K N 3.750 124.156 120.400 0.010 0.000 2.350 116 K HA 0.189 4.509 4.320 0.000 0.000 0.279 116 K C -0.180 176.400 176.600 -0.033 0.000 1.027 116 K CA -0.445 55.852 56.287 0.017 0.000 0.969 116 K CB 0.825 33.340 32.500 0.024 0.000 0.954 116 K HN 0.421 nan 8.250 nan 0.000 0.474 117 V N 0.196 120.075 119.914 -0.057 0.000 2.994 117 V HA 0.443 4.563 4.120 0.000 0.000 0.318 117 V C -0.741 175.338 176.094 -0.025 0.000 1.085 117 V CA -0.918 61.238 62.300 -0.240 0.000 0.998 117 V CB 1.766 33.151 31.823 -0.731 0.000 1.063 117 V HN 0.817 nan 8.190 nan 0.000 0.447 118 D N 2.420 122.836 120.400 0.028 0.000 2.460 118 D HA 0.521 5.162 4.640 0.000 0.000 0.232 118 D C -1.884 174.622 176.300 0.343 0.000 1.079 118 D CA -2.235 51.876 54.000 0.185 0.000 0.864 118 D CB 1.979 42.871 40.800 0.153 0.000 1.048 118 D HN 0.330 nan 8.370 nan 0.000 0.523 119 P HA -0.194 nan 4.420 nan 0.000 0.218 119 P C 1.163 178.529 177.300 0.110 0.000 1.146 119 P CA 1.190 64.388 63.100 0.163 0.000 0.813 119 P CB 0.212 31.919 31.700 0.011 0.000 0.778 120 Q N -0.184 119.691 119.800 0.125 0.000 2.291 120 Q HA -0.121 4.219 4.340 0.000 0.000 0.205 120 Q C 1.779 177.847 176.000 0.113 0.000 0.970 120 Q CA 1.489 57.350 55.803 0.097 0.000 0.876 120 Q CB -1.600 27.189 28.738 0.084 0.000 0.935 120 Q HN 0.215 nan 8.270 nan 0.000 0.455 121 L N 0.501 121.817 121.223 0.155 0.000 2.265 121 L HA -0.044 4.296 4.340 0.000 0.000 0.215 121 L C 1.356 178.273 176.870 0.079 0.000 1.117 121 L CA 0.975 55.902 54.840 0.144 0.000 0.782 121 L CB -0.135 42.067 42.059 0.237 0.000 0.914 121 L HN 0.412 nan 8.230 nan 0.000 0.441 122 V N -6.057 113.833 119.914 -0.041 0.000 3.159 122 V HA 0.283 4.404 4.120 0.000 0.000 0.333 122 V C 0.028 176.183 176.094 0.100 0.000 1.424 122 V CA -0.471 61.757 62.300 -0.120 0.000 1.125 122 V CB 0.158 31.578 31.823 -0.672 0.000 1.075 122 V HN 0.210 nan 8.190 nan 0.000 0.482 123 D N 1.748 122.263 120.400 0.192 0.000 2.737 123 D HA -0.162 4.478 4.640 0.000 0.000 0.233 123 D C 1.558 177.877 176.300 0.033 0.000 1.155 123 D CA 2.096 56.201 54.000 0.175 0.000 0.667 123 D CB -1.413 39.586 40.800 0.330 0.000 1.060 123 D HN 1.402 nan 8.370 nan 0.000 0.427 124 G N -0.695 108.053 108.800 -0.087 0.000 2.179 124 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 124 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 124 G C 0.152 174.822 174.900 -0.383 0.000 0.977 124 G CA 0.272 45.241 45.100 -0.219 0.000 0.641 124 G HN 0.625 nan 8.290 nan 0.000 0.533 125 H N 1.026 119.792 119.070 -0.507 0.000 3.014 125 H HA 0.355 4.911 4.556 0.001 0.000 0.266 125 H C 1.891 176.749 175.328 -0.784 0.000 1.455 125 H CA 0.051 55.608 56.048 -0.818 0.000 1.402 125 H CB 0.140 28.901 29.762 -1.667 0.000 1.626 125 H HN 0.260 nan 8.280 nan 0.000 0.520 126 L N 1.533 122.507 121.223 -0.415 0.000 2.131 126 L HA -0.210 4.131 4.340 0.000 0.000 0.210 126 L C 2.491 179.221 176.870 -0.233 0.000 1.092 126 L CA 1.275 55.992 54.840 -0.206 0.000 0.759 126 L CB -0.338 41.682 42.059 -0.066 0.000 0.903 126 L HN 0.473 nan 8.230 nan 0.000 0.435 127 S N -1.306 114.047 115.700 -0.578 0.000 2.469 127 S HA -0.187 4.284 4.470 0.000 0.000 0.238 127 S C 1.872 176.405 174.600 -0.111 0.000 0.998 127 S CA 0.651 58.553 58.200 -0.496 0.000 0.957 127 S CB -0.563 62.160 63.200 -0.795 0.000 0.764 127 S HN 0.339 nan 8.310 nan 0.000 0.514 128 Y N 0.911 120.997 120.300 -0.356 0.000 2.421 128 Y HA 0.138 4.688 4.550 0.001 0.000 0.292 128 Y C 1.641 177.376 175.900 -0.275 0.000 1.136 128 Y CA -0.719 57.152 58.100 -0.382 0.000 1.255 128 Y CB -1.190 36.924 38.460 -0.576 0.000 0.991 128 Y HN 0.283 nan 8.280 nan 0.000 0.552 129 F N -0.714 119.245 119.950 0.015 0.000 2.546 129 F HA -0.084 4.443 4.527 0.000 0.000 0.298 129 F C 1.734 177.535 175.800 0.002 0.000 1.120 129 F CA 0.791 58.790 58.000 -0.002 0.000 1.456 129 F CB -0.615 38.383 39.000 -0.002 0.000 1.088 129 F HN -0.021 nan 8.300 nan 0.000 0.572 130 L N -1.704 119.613 121.223 0.156 0.000 2.607 130 L HA 0.304 4.644 4.340 0.000 0.000 0.228 130 L C 1.591 178.510 176.870 0.081 0.000 1.123 130 L CA 0.297 55.212 54.840 0.125 0.000 0.890 130 L CB -0.383 41.735 42.059 0.099 0.000 1.103 130 L HN 0.179 nan 8.230 nan 0.000 0.468 131 G N -1.063 107.754 108.800 0.029 0.000 3.088 131 G HA2 0.321 4.281 3.960 0.000 0.000 0.197 131 G HA3 0.321 4.281 3.960 0.000 0.000 0.197 131 G C 1.022 175.878 174.900 -0.073 0.000 1.611 131 G CA 0.469 45.553 45.100 -0.027 0.000 0.771 131 G HN -0.037 nan 8.290 nan 0.000 0.789 132 A N -0.224 122.491 122.820 -0.175 0.000 1.978 132 A HA 0.110 4.430 4.320 0.000 0.000 0.220 132 A C 1.363 178.867 177.584 -0.132 0.000 1.170 132 A CA 1.251 53.178 52.037 -0.184 0.000 0.636 132 A CB -0.358 18.449 19.000 -0.322 0.000 0.810 132 A HN 0.287 nan 8.150 nan 0.000 0.448 133 I N -0.623 119.863 120.570 -0.141 0.000 3.517 133 I HA 0.376 4.546 4.170 0.000 0.000 0.346 133 I C 0.768 176.916 176.117 0.051 0.000 1.510 133 I CA 0.386 61.647 61.300 -0.064 0.000 1.090 133 I CB -1.072 36.832 38.000 -0.161 0.000 1.506 133 I HN 0.222 nan 8.210 nan 0.000 0.477 134 G N 0.236 109.040 108.800 0.006 0.000 2.753 134 G HA2 0.271 4.231 3.960 0.000 0.000 0.303 134 G HA3 0.271 4.231 3.960 0.000 0.000 0.303 134 G C 0.530 175.376 174.900 -0.090 0.000 1.242 134 G CA -0.269 44.838 45.100 0.012 0.000 0.810 134 G HN -0.063 nan 8.290 nan 0.000 0.515 135 M N 0.452 119.991 119.600 -0.101 0.000 2.080 135 M HA -0.016 4.464 4.480 0.000 0.000 0.260 135 M C -0.617 175.642 176.300 -0.068 0.000 1.068 135 M CA 2.100 57.297 55.300 -0.173 0.000 1.109 135 M CB -1.547 30.962 32.600 -0.153 0.000 1.342 135 M HN 0.202 nan 8.290 nan 0.000 0.405 136 P HA -0.063 nan 4.420 nan 0.000 0.215 136 P C 1.460 178.774 177.300 0.024 0.000 1.157 136 P CA 2.113 65.246 63.100 0.055 0.000 0.863 136 P CB -0.560 31.176 31.700 0.061 0.000 0.787 137 G N -0.487 108.302 108.800 -0.018 0.000 2.408 137 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 137 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 137 G C 1.499 176.396 174.900 -0.004 0.000 1.150 137 G CA 0.437 45.526 45.100 -0.018 0.000 0.776 137 G HN 0.208 nan 8.290 nan 0.000 0.542 138 L N 0.445 121.628 121.223 -0.066 0.000 2.093 138 L HA -0.073 4.268 4.340 0.000 0.000 0.208 138 L C 3.194 180.072 176.870 0.013 0.000 1.085 138 L CA 1.452 56.230 54.840 -0.103 0.000 0.755 138 L CB -0.646 41.180 42.059 -0.388 0.000 0.904 138 L HN 0.163 nan 8.230 nan 0.000 0.435 139 T N -1.026 113.565 114.554 0.061 0.000 2.684 139 T HA -0.179 4.171 4.350 0.000 0.000 0.267 139 T C 2.136 176.991 174.700 0.259 0.000 1.036 139 T CA 1.751 64.005 62.100 0.256 0.000 1.148 139 T CB -0.128 68.899 68.868 0.265 0.000 0.863 139 T HN 0.272 nan 8.240 nan 0.000 0.436 140 S N 1.193 117.003 115.700 0.184 0.000 2.356 140 S HA -0.028 4.442 4.470 0.000 0.000 0.223 140 S C 1.918 176.565 174.600 0.079 0.000 1.032 140 S CA 0.684 58.970 58.200 0.143 0.000 1.005 140 S CB -0.508 62.616 63.200 -0.126 0.000 0.867 140 S HN 0.252 nan 8.310 nan 0.000 0.449 141 L N 2.257 123.519 121.223 0.065 0.000 1.976 141 L HA -0.016 4.324 4.340 0.000 0.000 0.209 141 L C 1.981 178.862 176.870 0.017 0.000 1.071 141 L CA 1.727 56.618 54.840 0.086 0.000 0.746 141 L CB -0.801 41.331 42.059 0.121 0.000 0.890 141 L HN 0.295 nan 8.230 nan 0.000 0.432 142 I N -0.542 120.032 120.570 0.008 0.000 2.226 142 I HA -0.215 3.955 4.170 0.000 0.000 0.245 142 I C 2.482 178.401 176.117 -0.331 0.000 1.100 142 I CA 1.240 62.500 61.300 -0.067 0.000 1.374 142 I CB -1.236 36.803 38.000 0.065 0.000 1.057 142 I HN 0.456 nan 8.210 nan 0.000 0.413 143 G N 1.311 109.778 108.800 -0.557 0.000 2.440 143 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 143 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 143 G C 1.717 176.293 174.900 -0.540 0.000 1.154 143 G CA 0.623 44.995 45.100 -1.213 0.000 0.767 143 G HN 0.311 nan 8.290 nan 0.000 0.552 144 I N 0.067 120.522 120.570 -0.191 0.000 2.252 144 I HA -0.178 3.992 4.170 0.000 0.000 0.245 144 I C 3.033 179.058 176.117 -0.152 0.000 1.102 144 I CA 1.083 62.326 61.300 -0.095 0.000 1.385 144 I CB -0.214 37.781 38.000 -0.009 0.000 1.064 144 I HN 0.223 nan 8.210 nan 0.000 0.414 145 Q N 0.175 119.892 119.800 -0.139 0.000 2.124 145 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 145 Q C 2.028 177.907 176.000 -0.202 0.000 0.977 145 Q CA 1.162 56.887 55.803 -0.129 0.000 0.850 145 Q CB 0.051 28.746 28.738 -0.071 0.000 0.901 145 Q HN 0.437 nan 8.270 nan 0.000 0.429 146 E N -0.017 120.032 120.200 -0.252 0.000 2.190 146 E HA -0.031 4.320 4.350 0.000 0.000 0.191 146 E C 1.379 177.828 176.600 -0.251 0.000 0.978 146 E CA 0.761 57.026 56.400 -0.224 0.000 0.839 146 E CB 0.368 29.947 29.700 -0.203 0.000 0.787 146 E HN 0.155 nan 8.360 nan 0.000 0.473 147 K N -0.640 119.588 120.400 -0.286 0.000 2.412 147 K HA 0.209 4.529 4.320 0.000 0.000 0.202 147 K C 1.706 178.217 176.600 -0.148 0.000 1.102 147 K CA 0.492 56.672 56.287 -0.178 0.000 1.027 147 K CB 1.036 33.440 32.500 -0.161 0.000 0.931 147 K HN 0.070 nan 8.250 nan 0.000 0.557 148 G N 0.571 109.239 108.800 -0.218 0.000 2.494 148 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 148 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 148 G C 0.250 175.079 174.900 -0.119 0.000 1.140 148 G CA 0.055 45.089 45.100 -0.109 0.000 0.801 148 G HN 0.447 nan 8.290 nan 0.000 0.536 149 H N -0.526 118.394 119.070 -0.250 0.000 2.692 149 H HA -0.131 4.425 4.556 0.000 0.000 0.316 149 H C -0.092 175.175 175.328 -0.102 0.000 1.176 149 H CA 0.859 56.770 56.048 -0.228 0.000 1.142 149 H CB -1.848 27.648 29.762 -0.443 0.000 1.475 149 H HN 0.349 nan 8.280 nan 0.000 0.423 150 I N 1.464 122.010 120.570 -0.039 0.000 2.359 150 I HA 0.230 4.400 4.170 0.000 0.000 0.294 150 I C 0.994 177.112 176.117 0.002 0.000 0.987 150 I CA -0.294 61.005 61.300 -0.001 0.000 1.225 150 I CB 1.856 39.848 38.000 -0.013 0.000 1.366 150 I HN 0.168 nan 8.210 nan 0.000 0.466 151 T N 2.292 116.858 114.554 0.019 0.000 2.887 151 T HA 0.743 5.093 4.350 0.000 0.000 0.288 151 T C -0.150 174.566 174.700 0.025 0.000 1.021 151 T CA -0.957 61.156 62.100 0.022 0.000 1.000 151 T CB 1.781 70.665 68.868 0.027 0.000 1.034 151 T HN 0.654 nan 8.240 nan 0.000 0.467 152 A N 0.851 123.689 122.820 0.029 0.000 2.540 152 A HA 0.528 4.848 4.320 0.000 0.000 0.239 152 A C 1.659 179.258 177.584 0.025 0.000 1.061 152 A CA 0.348 52.403 52.037 0.030 0.000 0.758 152 A CB -1.321 17.700 19.000 0.034 0.000 0.991 152 A HN 2.464 nan 8.150 nan 0.000 0.502 153 G N 1.338 110.151 108.800 0.023 0.000 2.153 153 G HA2 -0.266 3.695 3.960 0.000 0.000 0.252 153 G HA3 -0.266 3.695 3.960 0.000 0.000 0.252 153 G C 0.867 175.779 174.900 0.019 0.000 0.994 153 G CA 1.132 46.243 45.100 0.019 0.000 0.698 153 G HN 1.919 nan 8.290 nan 0.000 0.521 154 S N -0.326 115.387 115.700 0.022 0.000 2.558 154 S HA 0.169 4.639 4.470 0.000 0.000 0.217 154 S C 1.159 175.772 174.600 0.021 0.000 0.975 154 S CA 0.766 58.980 58.200 0.023 0.000 0.912 154 S CB 0.056 63.273 63.200 0.030 0.000 0.776 154 S HN 1.016 nan 8.310 nan 0.000 0.526 155 N N 1.455 120.167 118.700 0.019 0.000 2.735 155 N HA -0.143 4.597 4.740 0.000 0.000 0.248 155 N C -0.875 174.644 175.510 0.015 0.000 1.083 155 N CA 0.671 53.731 53.050 0.017 0.000 0.703 155 N CB -0.998 37.498 38.487 0.015 0.000 1.005 155 N HN 0.639 nan 8.380 nan 0.000 0.550 156 K N 0.024 120.433 120.400 0.015 0.000 2.126 156 K HA 0.255 4.575 4.320 0.000 0.000 0.257 156 K C 0.230 176.830 176.600 -0.000 0.000 1.007 156 K CA 0.035 56.331 56.287 0.015 0.000 0.928 156 K CB 0.665 33.182 32.500 0.027 0.000 1.013 156 K HN -0.020 nan 8.250 nan 0.000 0.473 157 T N 2.510 117.065 114.554 0.002 0.000 2.767 157 T HA 0.307 4.657 4.350 0.000 0.000 0.284 157 T C -0.422 174.272 174.700 -0.009 0.000 0.973 157 T CA -0.468 61.625 62.100 -0.012 0.000 0.996 157 T CB 0.547 69.412 68.868 -0.005 0.000 0.927 157 T HN 0.430 nan 8.240 nan 0.000 0.456 158 M N 4.253 123.826 119.600 -0.045 0.000 2.364 158 M HA 0.645 5.125 4.480 0.000 0.000 0.334 158 M C -1.617 174.691 176.300 0.014 0.000 1.107 158 M CA -0.705 54.586 55.300 -0.016 0.000 0.988 158 M CB 1.136 33.682 32.600 -0.090 0.000 1.673 158 M HN 0.303 nan 8.290 nan 0.000 0.441 159 V N 5.060 125.040 119.914 0.111 0.000 2.513 159 V HA 0.556 4.677 4.120 0.000 0.000 0.299 159 V C -0.763 175.529 176.094 0.329 0.000 1.035 159 V CA -0.678 61.715 62.300 0.155 0.000 0.889 159 V CB 1.989 33.840 31.823 0.047 0.000 0.988 159 V HN 0.704 nan 8.190 nan 0.000 0.440 160 V N 4.154 124.248 119.914 0.300 0.000 2.409 160 V HA 0.502 4.622 4.120 0.000 0.000 0.291 160 V C 0.243 176.534 176.094 0.329 0.000 1.020 160 V CA -0.467 62.034 62.300 0.334 0.000 0.848 160 V CB 1.913 33.885 31.823 0.249 0.000 0.990 160 V HN 0.998 nan 8.190 nan 0.000 0.430 161 S N 2.748 118.677 115.700 0.382 0.000 2.672 161 S HA 0.671 5.141 4.470 0.000 0.000 0.276 161 S C 1.031 175.734 174.600 0.171 0.000 1.207 161 S CA 0.103 58.468 58.200 0.274 0.000 1.002 161 S CB 1.421 64.816 63.200 0.324 0.000 0.998 161 S HN 2.225 nan 8.310 nan 0.000 0.542 162 G N 0.102 108.973 108.800 0.119 0.000 2.356 162 G HA2 -0.116 3.844 3.960 0.000 0.000 0.296 162 G HA3 -0.116 3.844 3.960 0.000 0.000 0.296 162 G C 0.834 175.770 174.900 0.060 0.000 1.022 162 G CA 0.315 45.466 45.100 0.086 0.000 0.961 162 G HN 1.524 nan 8.290 nan 0.000 0.510 163 A N -0.761 122.082 122.820 0.038 0.000 2.067 163 A HA 0.423 4.744 4.320 0.000 0.000 0.219 163 A C 2.439 179.942 177.584 -0.135 0.000 1.158 163 A CA 1.953 53.970 52.037 -0.033 0.000 0.661 163 A CB -0.121 18.803 19.000 -0.128 0.000 0.801 163 A HN 1.839 nan 8.150 nan 0.000 0.452 164 A N -0.666 122.081 122.820 -0.122 0.000 2.423 164 A HA 0.539 4.859 4.320 0.000 0.000 0.246 164 A C 1.162 178.704 177.584 -0.070 0.000 1.278 164 A CA 0.512 52.469 52.037 -0.133 0.000 0.903 164 A CB -0.613 18.303 19.000 -0.140 0.000 0.997 164 A HN 0.600 nan 8.150 nan 0.000 0.510 165 G N -2.118 106.661 108.800 -0.036 0.000 2.532 165 G HA2 0.464 4.424 3.960 0.000 0.000 0.291 165 G HA3 0.464 4.424 3.960 0.000 0.000 0.291 165 G C 1.149 176.036 174.900 -0.023 0.000 1.349 165 G CA 0.140 45.230 45.100 -0.015 0.000 1.038 165 G HN 0.432 nan 8.290 nan 0.000 0.518 166 A N -1.124 121.692 122.820 -0.006 0.000 1.845 166 A HA -0.105 4.215 4.320 0.000 0.000 0.215 166 A C 2.536 180.105 177.584 -0.025 0.000 1.195 166 A CA 2.233 54.259 52.037 -0.018 0.000 0.616 166 A CB -1.125 17.884 19.000 0.016 0.000 0.832 166 A HN 0.607 nan 8.150 nan 0.000 0.443 167 C N -1.065 118.247 119.300 0.019 0.000 2.446 167 C HA 0.061 4.522 4.460 0.000 0.000 0.277 167 C C 2.984 177.876 174.990 -0.162 0.000 1.275 167 C CA 0.566 59.583 59.018 -0.002 0.000 1.727 167 C CB -1.629 26.210 27.740 0.165 0.000 2.010 167 C HN 0.724 nan 8.230 nan 0.000 0.486 168 G N 0.783 109.530 108.800 -0.089 0.000 2.403 168 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 168 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 168 G C 1.756 176.619 174.900 -0.062 0.000 1.154 168 G CA 1.234 46.258 45.100 -0.127 0.000 0.784 168 G HN 0.643 nan 8.290 nan 0.000 0.538 169 S N 0.034 115.710 115.700 -0.040 0.000 2.423 169 S HA -0.002 4.468 4.470 0.000 0.000 0.231 169 S C 2.170 176.750 174.600 -0.034 0.000 1.014 169 S CA 1.149 59.365 58.200 0.026 0.000 0.965 169 S CB -0.071 63.110 63.200 -0.033 0.000 0.785 169 S HN 0.080 nan 8.310 nan 0.000 0.495 170 V N 2.026 121.860 119.914 -0.134 0.000 2.379 170 V HA 0.084 4.204 4.120 0.000 0.000 0.243 170 V C 3.090 178.992 176.094 -0.320 0.000 1.035 170 V CA 1.261 63.450 62.300 -0.184 0.000 1.035 170 V CB -1.227 30.515 31.823 -0.134 0.000 0.673 170 V HN 0.613 nan 8.190 nan 0.000 0.457 171 A N 0.695 123.246 122.820 -0.448 0.000 1.917 171 A HA -0.174 4.146 4.320 0.000 0.000 0.219 171 A C 2.390 179.626 177.584 -0.580 0.000 1.182 171 A CA 2.207 53.832 52.037 -0.686 0.000 0.633 171 A CB -1.305 16.809 19.000 -1.477 0.000 0.819 171 A HN 0.536 nan 8.150 nan 0.000 0.448 172 G N -1.001 107.488 108.800 -0.517 0.000 2.440 172 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 172 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 172 G C 1.615 175.968 174.900 -0.912 0.000 1.154 172 G CA 1.036 45.620 45.100 -0.859 0.000 0.767 172 G HN 0.669 nan 8.290 nan 0.000 0.552 173 Q N -0.246 119.100 119.800 -0.757 0.000 2.079 173 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 173 Q C 2.614 177.689 176.000 -1.542 0.000 0.974 173 Q CA 0.822 56.032 55.803 -0.987 0.000 0.840 173 Q CB -0.163 28.093 28.738 -0.803 0.000 0.898 173 Q HN 0.506 nan 8.270 nan 0.000 0.430 174 I N 0.619 120.520 120.570 -1.116 0.000 2.286 174 I HA -0.188 3.982 4.170 0.000 0.000 0.248 174 I C 2.308 178.085 176.117 -0.567 0.000 1.115 174 I CA 1.042 61.818 61.300 -0.874 0.000 1.392 174 I CB -0.622 37.168 38.000 -0.350 0.000 1.065 174 I HN 0.295 nan 8.210 nan 0.000 0.418 175 G N -0.233 108.256 108.800 -0.518 0.000 2.442 175 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 175 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 175 G C 1.413 176.122 174.900 -0.318 0.000 1.141 175 G CA 0.904 45.780 45.100 -0.373 0.000 0.763 175 G HN 0.448 nan 8.290 nan 0.000 0.554 176 H N -0.831 117.961 119.070 -0.464 0.000 2.363 176 H HA 0.102 4.658 4.556 0.000 0.000 0.301 176 H C 2.397 177.621 175.328 -0.173 0.000 1.074 176 H CA 0.905 56.760 56.048 -0.322 0.000 1.354 176 H CB -0.129 29.411 29.762 -0.369 0.000 1.397 176 H HN 0.425 nan 8.280 nan 0.000 0.516 177 F N 0.446 120.269 119.950 -0.211 0.000 2.161 177 F HA -0.200 4.327 4.527 0.000 0.000 0.300 177 F C 1.622 177.338 175.800 -0.140 0.000 1.089 177 F CA 0.436 58.254 58.000 -0.304 0.000 1.282 177 F CB -0.017 38.544 39.000 -0.732 0.000 1.010 177 F HN 0.125 nan 8.300 nan 0.000 0.485 178 L N -0.566 120.700 121.223 0.071 0.000 2.628 178 L HA 0.299 4.639 4.340 0.000 0.000 0.229 178 L C 1.529 178.423 176.870 0.040 0.000 1.137 178 L CA 0.674 55.558 54.840 0.075 0.000 0.909 178 L CB -0.094 42.002 42.059 0.061 0.000 1.137 178 L HN 0.415 nan 8.230 nan 0.000 0.470 179 G N -1.383 107.435 108.800 0.030 0.000 2.421 179 G HA2 -0.204 3.756 3.960 0.000 0.000 0.188 179 G HA3 -0.204 3.756 3.960 0.000 0.000 0.188 179 G C 0.283 175.193 174.900 0.016 0.000 1.001 179 G CA -0.386 44.729 45.100 0.025 0.000 0.693 179 G HN 0.215 nan 8.290 nan 0.000 0.479 180 C N 2.793 122.086 119.300 -0.012 0.000 2.653 180 C HA 0.501 4.961 4.460 0.000 0.000 0.421 180 C C 2.326 177.338 174.990 0.037 0.000 1.334 180 C CA 0.710 59.712 59.018 -0.026 0.000 1.885 180 C CB 0.847 28.513 27.740 -0.124 0.000 2.645 180 C HN 0.791 nan 8.230 nan 0.000 0.601 181 S N 1.961 117.681 115.700 0.033 0.000 2.458 181 S HA 0.018 4.488 4.470 0.000 0.000 0.223 181 S C 0.603 175.259 174.600 0.094 0.000 1.019 181 S CA 0.301 58.540 58.200 0.065 0.000 0.937 181 S CB 0.171 63.390 63.200 0.032 0.000 0.788 181 S HN 0.836 nan 8.310 nan 0.000 0.511 182 R N 0.246 120.759 120.500 0.022 0.000 2.628 182 R HA 0.650 4.990 4.340 0.000 0.000 0.288 182 R C -2.269 173.941 176.300 -0.149 0.000 0.980 182 R CA -0.508 55.595 56.100 0.006 0.000 0.891 182 R CB 2.075 32.379 30.300 0.006 0.000 1.188 182 R HN 0.126 nan 8.270 nan 0.000 0.450 183 V N 4.772 124.543 119.914 -0.240 0.000 2.525 183 V HA 0.396 4.516 4.120 0.000 0.000 0.299 183 V C -0.773 175.263 176.094 -0.097 0.000 1.034 183 V CA -0.757 61.314 62.300 -0.382 0.000 0.863 183 V CB 1.940 33.175 31.823 -0.980 0.000 0.999 183 V HN 0.519 nan 8.190 nan 0.000 0.423 184 V N 3.579 123.514 119.914 0.035 0.000 2.495 184 V HA 0.830 4.950 4.120 0.000 0.000 0.298 184 V C 0.643 176.893 176.094 0.260 0.000 1.031 184 V CA -0.312 62.084 62.300 0.160 0.000 0.871 184 V CB 1.927 33.794 31.823 0.073 0.000 0.988 184 V HN 0.928 nan 8.190 nan 0.000 0.432 185 G N 4.126 113.095 108.800 0.281 0.000 2.388 185 G HA2 0.770 4.730 3.960 0.000 0.000 0.330 185 G HA3 0.770 4.730 3.960 0.000 0.000 0.330 185 G C -0.987 173.934 174.900 0.035 0.000 1.142 185 G CA -0.585 44.596 45.100 0.135 0.000 0.908 185 G HN 0.605 nan 8.290 nan 0.000 0.473 186 I N 1.045 121.662 120.570 0.077 0.000 2.406 186 I HA 0.456 4.626 4.170 0.000 0.000 0.290 186 I C 0.206 176.402 176.117 0.132 0.000 0.999 186 I CA -0.617 60.746 61.300 0.106 0.000 1.124 186 I CB 1.667 39.751 38.000 0.140 0.000 1.289 186 I HN 0.734 nan 8.210 nan 0.000 0.441 187 C N 1.645 121.026 119.300 0.135 0.000 3.323 187 C HA 0.714 5.174 4.460 0.000 0.000 0.324 187 C C 1.178 176.144 174.990 -0.040 0.000 1.428 187 C CA -0.454 58.635 59.018 0.118 0.000 1.368 187 C CB 1.062 28.782 27.740 -0.033 0.000 1.731 187 C HN 0.902 nan 8.230 nan 0.000 0.455 188 G N -0.046 108.670 108.800 -0.141 0.000 2.813 188 G HA2 0.419 4.380 3.960 0.000 0.000 0.209 188 G HA3 0.419 4.380 3.960 0.000 0.000 0.209 188 G C 0.456 175.144 174.900 -0.352 0.000 1.150 188 G CA 1.245 46.009 45.100 -0.559 0.000 0.785 188 G HN 1.447 nan 8.290 nan 0.000 0.535 189 T N -5.372 109.070 114.554 -0.188 0.000 2.864 189 T HA 0.347 4.698 4.350 0.000 0.000 0.299 189 T C 0.583 175.261 174.700 -0.037 0.000 1.166 189 T CA -0.575 61.461 62.100 -0.105 0.000 1.007 189 T CB 1.904 70.730 68.868 -0.069 0.000 1.219 189 T HN 0.078 nan 8.240 nan 0.000 0.506 190 H N 0.435 119.440 119.070 -0.108 0.000 2.357 190 H HA -0.065 4.491 4.556 0.000 0.000 0.301 190 H C 1.481 176.763 175.328 -0.078 0.000 1.082 190 H CA 2.232 58.228 56.048 -0.086 0.000 1.342 190 H CB 0.288 30.008 29.762 -0.070 0.000 1.389 190 H HN 0.771 nan 8.280 nan 0.000 0.511 191 E N 0.822 121.009 120.200 -0.021 0.000 2.085 191 E HA -0.145 4.206 4.350 0.000 0.000 0.194 191 E C 2.290 178.816 176.600 -0.125 0.000 0.994 191 E CA 1.188 57.534 56.400 -0.090 0.000 0.801 191 E CB -0.014 29.664 29.700 -0.037 0.000 0.743 191 E HN 0.436 nan 8.360 nan 0.000 0.453 192 K N -0.230 120.103 120.400 -0.112 0.000 2.097 192 K HA -0.063 4.258 4.320 0.000 0.000 0.205 192 K C 2.181 178.675 176.600 -0.177 0.000 1.050 192 K CA 1.114 57.320 56.287 -0.134 0.000 0.938 192 K CB -0.250 32.179 32.500 -0.119 0.000 0.718 192 K HN 0.169 nan 8.250 nan 0.000 0.442 193 C N 0.899 120.093 119.300 -0.176 0.000 2.413 193 C HA -0.103 4.357 4.460 0.000 0.000 0.276 193 C C 2.488 177.358 174.990 -0.200 0.000 1.248 193 C CA 0.571 59.478 59.018 -0.186 0.000 1.742 193 C CB -0.655 26.991 27.740 -0.157 0.000 2.017 193 C HN 0.417 nan 8.230 nan 0.000 0.481 194 I N 0.432 120.861 120.570 -0.234 0.000 2.179 194 I HA -0.227 3.943 4.170 0.000 0.000 0.242 194 I C 2.379 178.413 176.117 -0.139 0.000 1.088 194 I CA 1.560 62.741 61.300 -0.199 0.000 1.357 194 I CB -0.385 37.477 38.000 -0.230 0.000 1.051 194 I HN 0.342 nan 8.210 nan 0.000 0.409 195 L N 0.003 121.144 121.223 -0.138 0.000 2.046 195 L HA -0.222 4.118 4.340 0.000 0.000 0.208 195 L C 2.541 179.338 176.870 -0.121 0.000 1.077 195 L CA 1.212 55.986 54.840 -0.110 0.000 0.747 195 L CB -0.549 41.446 42.059 -0.108 0.000 0.896 195 L HN 0.281 nan 8.230 nan 0.000 0.432 196 L N -0.290 120.809 121.223 -0.207 0.000 2.012 196 L HA -0.232 4.108 4.340 0.000 0.000 0.210 196 L C 2.813 179.642 176.870 -0.068 0.000 1.073 196 L CA 2.215 56.864 54.840 -0.318 0.000 0.748 196 L CB -0.977 40.718 42.059 -0.607 0.000 0.891 196 L HN 0.487 nan 8.230 nan 0.000 0.431 197 T N -4.506 110.016 114.554 -0.053 0.000 3.014 197 T HA -0.070 4.280 4.350 0.000 0.000 0.263 197 T C 1.925 176.632 174.700 0.013 0.000 1.078 197 T CA 0.853 62.967 62.100 0.023 0.000 1.135 197 T CB -0.174 68.694 68.868 -0.001 0.000 0.895 197 T HN 0.400 nan 8.240 nan 0.000 0.480 198 S N 0.409 116.097 115.700 -0.020 0.000 2.458 198 S HA 0.151 4.621 4.470 0.000 0.000 0.223 198 S C 1.908 176.505 174.600 -0.006 0.000 1.019 198 S CA 0.487 58.676 58.200 -0.018 0.000 0.937 198 S CB -0.049 63.129 63.200 -0.037 0.000 0.788 198 S HN 0.629 nan 8.310 nan 0.000 0.511 199 E N 0.238 120.438 120.200 -0.001 0.000 2.399 199 E HA 0.287 4.638 4.350 0.000 0.000 0.206 199 E C 1.341 177.963 176.600 0.037 0.000 0.812 199 E CA 0.037 56.442 56.400 0.008 0.000 1.138 199 E CB 0.262 29.957 29.700 -0.008 0.000 1.140 199 E HN 0.461 nan 8.360 nan 0.000 0.536 200 L N 0.087 121.355 121.223 0.075 0.000 2.592 200 L HA 0.306 4.646 4.340 0.000 0.000 0.227 200 L C 1.231 178.220 176.870 0.197 0.000 1.127 200 L CA 0.583 55.513 54.840 0.150 0.000 0.884 200 L CB 0.432 42.626 42.059 0.225 0.000 1.065 200 L HN 0.383 nan 8.230 nan 0.000 0.457 201 G N -0.041 108.852 108.800 0.155 0.000 2.148 201 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 201 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 201 G C 0.122 175.139 174.900 0.196 0.000 0.981 201 G CA -0.298 44.864 45.100 0.103 0.000 0.670 201 G HN 0.163 nan 8.290 nan 0.000 0.528 202 F N 1.242 121.213 119.950 0.035 0.000 2.459 202 F HA 0.315 4.843 4.527 0.000 0.000 0.346 202 F C 1.632 177.465 175.800 0.056 0.000 1.128 202 F CA -0.104 57.919 58.000 0.038 0.000 1.268 202 F CB 0.586 39.565 39.000 -0.034 0.000 1.161 202 F HN -0.004 nan 8.300 nan 0.000 0.583 203 D N 1.207 121.741 120.400 0.224 0.000 2.234 203 D HA 0.133 4.773 4.640 0.000 0.000 0.205 203 D C 0.439 176.803 176.300 0.107 0.000 0.962 203 D CA 0.991 55.074 54.000 0.138 0.000 0.855 203 D CB 0.297 41.164 40.800 0.111 0.000 0.951 203 D HN 0.427 nan 8.370 nan 0.000 0.500 204 A N -0.318 122.580 122.820 0.130 0.000 2.610 204 A HA 0.701 5.021 4.320 0.000 0.000 0.291 204 A C -1.671 175.955 177.584 0.070 0.000 1.086 204 A CA -0.273 51.810 52.037 0.076 0.000 0.677 204 A CB 1.771 20.801 19.000 0.051 0.000 1.278 204 A HN 0.053 nan 8.150 nan 0.000 0.414 205 A N 0.471 123.296 122.820 0.009 0.000 2.449 205 A HA 0.800 5.120 4.320 0.000 0.000 0.302 205 A C -1.123 176.450 177.584 -0.018 0.000 1.048 205 A CA -0.353 51.661 52.037 -0.037 0.000 0.708 205 A CB 0.883 19.814 19.000 -0.115 0.000 1.274 205 A HN 0.849 nan 8.150 nan 0.000 0.410 206 I N 2.170 122.736 120.570 -0.007 0.000 2.436 206 I HA 0.279 4.449 4.170 0.000 0.000 0.289 206 I C -0.467 175.660 176.117 0.017 0.000 1.010 206 I CA -0.814 60.495 61.300 0.016 0.000 1.098 206 I CB 2.006 40.028 38.000 0.038 0.000 1.266 206 I HN 0.657 nan 8.210 nan 0.000 0.434 207 N N 5.757 124.456 118.700 -0.002 0.000 2.437 207 N HA 0.051 4.791 4.740 0.000 0.000 0.243 207 N C 0.439 175.918 175.510 -0.051 0.000 1.041 207 N CA -0.329 52.683 53.050 -0.063 0.000 0.940 207 N CB 0.640 39.093 38.487 -0.057 0.000 1.133 207 N HN 0.541 nan 8.380 nan 0.000 0.506 208 Y N 3.077 123.375 120.300 -0.004 0.000 2.497 208 Y HA 0.165 4.715 4.550 0.000 0.000 0.292 208 Y C 1.177 177.075 175.900 -0.003 0.000 1.137 208 Y CA 0.909 59.007 58.100 -0.003 0.000 1.285 208 Y CB -0.023 38.437 38.460 0.001 0.000 0.991 208 Y HN 0.368 nan 8.280 nan 0.000 0.556 209 K N 0.487 120.694 120.400 -0.320 0.000 2.314 209 K HA 0.092 4.412 4.320 0.000 0.000 0.198 209 K C 1.251 177.805 176.600 -0.078 0.000 1.045 209 K CA 0.824 57.008 56.287 -0.172 0.000 0.988 209 K CB 0.138 32.466 32.500 -0.287 0.000 0.783 209 K HN 0.339 nan 8.250 nan 0.000 0.484 210 K N -0.102 120.250 120.400 -0.079 0.000 2.450 210 K HA 0.118 4.438 4.320 0.000 0.000 0.206 210 K C -0.412 176.173 176.600 -0.024 0.000 1.148 210 K CA 0.063 56.320 56.287 -0.050 0.000 1.014 210 K CB 0.976 33.433 32.500 -0.071 0.000 0.966 210 K HN -0.002 nan 8.250 nan 0.000 0.566 211 D N 1.236 121.632 120.400 -0.007 0.000 2.326 211 D HA 0.064 4.704 4.640 0.000 0.000 0.251 211 D C -0.735 175.577 176.300 0.019 0.000 1.023 211 D CA -0.437 53.567 54.000 0.007 0.000 0.966 211 D CB 0.968 41.777 40.800 0.015 0.000 1.156 211 D HN -0.039 nan 8.370 nan 0.000 0.494 212 N N 0.548 119.256 118.700 0.014 0.000 2.439 212 N HA 0.099 4.839 4.740 0.000 0.000 0.243 212 N C 1.039 176.559 175.510 0.017 0.000 1.088 212 N CA -0.445 52.614 53.050 0.014 0.000 0.940 212 N CB 0.650 39.141 38.487 0.006 0.000 1.180 212 N HN 0.034 nan 8.380 nan 0.000 0.505 213 V N 3.886 123.816 119.914 0.026 0.000 2.287 213 V HA -0.297 3.824 4.120 0.000 0.000 0.248 213 V C 2.395 178.489 176.094 -0.001 0.000 1.053 213 V CA 2.334 64.647 62.300 0.023 0.000 1.027 213 V CB -0.984 30.858 31.823 0.032 0.000 0.646 213 V HN 0.849 nan 8.190 nan 0.000 0.447 214 A N -0.446 122.370 122.820 -0.007 0.000 1.883 214 A HA -0.298 4.023 4.320 0.000 0.000 0.217 214 A C 2.327 179.904 177.584 -0.012 0.000 1.186 214 A CA 2.108 54.135 52.037 -0.017 0.000 0.624 214 A CB -0.591 18.400 19.000 -0.016 0.000 0.822 214 A HN 0.642 nan 8.150 nan 0.000 0.444 215 E N -0.768 119.429 120.200 -0.006 0.000 2.058 215 E HA -0.263 4.088 4.350 0.000 0.000 0.194 215 E C 2.049 178.647 176.600 -0.003 0.000 0.997 215 E CA 1.469 57.866 56.400 -0.004 0.000 0.801 215 E CB -0.149 29.550 29.700 -0.001 0.000 0.746 215 E HN 0.574 nan 8.360 nan 0.000 0.450 216 Q N 0.221 120.021 119.800 0.001 0.000 2.167 216 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 216 Q C 2.429 178.428 176.000 -0.001 0.000 0.970 216 Q CA 0.710 56.515 55.803 0.003 0.000 0.855 216 Q CB -0.189 28.555 28.738 0.010 0.000 0.911 216 Q HN 0.420 nan 8.270 nan 0.000 0.438 217 L N 0.358 121.575 121.223 -0.010 0.000 2.056 217 L HA -0.166 4.174 4.340 0.000 0.000 0.207 217 L C 2.556 179.416 176.870 -0.017 0.000 1.078 217 L CA 0.960 55.788 54.840 -0.020 0.000 0.749 217 L CB -0.284 41.749 42.059 -0.042 0.000 0.901 217 L HN 0.129 nan 8.230 nan 0.000 0.433 218 R N 0.625 121.116 120.500 -0.015 0.000 2.096 218 R HA -0.207 4.133 4.340 0.000 0.000 0.235 218 R C 2.026 178.322 176.300 -0.007 0.000 1.127 218 R CA 1.764 57.857 56.100 -0.013 0.000 0.968 218 R CB -0.353 29.940 30.300 -0.012 0.000 0.861 218 R HN 0.425 nan 8.270 nan 0.000 0.440 219 E N -0.650 119.548 120.200 -0.004 0.000 2.076 219 E HA -0.096 4.255 4.350 0.000 0.000 0.190 219 E C 1.260 177.862 176.600 0.003 0.000 0.979 219 E CA 1.362 57.762 56.400 0.000 0.000 0.807 219 E CB -0.007 29.694 29.700 0.002 0.000 0.761 219 E HN 0.484 nan 8.360 nan 0.000 0.454 220 S N -1.174 114.529 115.700 0.004 0.000 2.528 220 S HA 0.050 4.520 4.470 0.000 0.000 0.219 220 S C 0.791 175.396 174.600 0.007 0.000 0.985 220 S CA -0.179 58.027 58.200 0.010 0.000 0.914 220 S CB 0.172 63.383 63.200 0.017 0.000 0.776 220 S HN 0.229 nan 8.310 nan 0.000 0.526 221 C N 3.784 123.083 119.300 -0.001 0.000 3.273 221 C HA 0.486 4.946 4.460 0.000 0.000 0.227 221 C C -1.250 173.736 174.990 -0.006 0.000 1.409 221 C CA -1.471 57.544 59.018 -0.005 0.000 1.516 221 C CB 0.563 28.295 27.740 -0.014 0.000 1.853 221 C HN 0.438 nan 8.230 nan 0.000 0.472 222 P HA -0.103 nan 4.420 nan 0.000 0.223 222 P C 0.936 178.234 177.300 -0.004 0.000 1.144 222 P CA 1.470 64.568 63.100 -0.003 0.000 0.783 222 P CB 0.381 32.081 31.700 -0.000 0.000 0.771 223 A N -0.815 122.003 122.820 -0.003 0.000 2.465 223 A HA 0.579 4.899 4.320 0.000 0.000 0.255 223 A C 0.969 178.550 177.584 -0.006 0.000 1.274 223 A CA 0.267 52.302 52.037 -0.003 0.000 0.920 223 A CB -0.566 18.435 19.000 0.001 0.000 1.033 223 A HN 0.380 nan 8.150 nan 0.000 0.516 224 G N -1.411 107.382 108.800 -0.011 0.000 2.757 224 G HA2 0.033 3.994 3.960 0.000 0.000 0.638 224 G HA3 0.033 3.994 3.960 0.000 0.000 0.638 224 G C -0.617 174.274 174.900 -0.014 0.000 1.344 224 G CA -0.420 44.670 45.100 -0.016 0.000 0.855 224 G HN 0.943 nan 8.290 nan 0.000 0.537 225 V N 1.056 120.959 119.914 -0.019 0.000 2.417 225 V HA 0.467 4.588 4.120 0.000 0.000 0.291 225 V C 0.292 176.394 176.094 0.012 0.000 1.024 225 V CA -0.076 62.218 62.300 -0.010 0.000 0.861 225 V CB 1.741 33.540 31.823 -0.041 0.000 0.985 225 V HN 0.792 nan 8.190 nan 0.000 0.436 226 D N 2.545 122.965 120.400 0.033 0.000 2.338 226 D HA 0.139 4.779 4.640 0.000 0.000 0.208 226 D C 0.085 176.447 176.300 0.104 0.000 0.997 226 D CA 0.950 54.983 54.000 0.057 0.000 0.880 226 D CB 1.565 42.398 40.800 0.055 0.000 0.980 226 D HN 0.345 nan 8.370 nan 0.000 0.509 227 V N 1.234 121.215 119.914 0.111 0.000 2.668 227 V HA 0.199 4.320 4.120 0.000 0.000 0.304 227 V C -1.559 174.662 176.094 0.212 0.000 1.071 227 V CA -0.990 61.403 62.300 0.156 0.000 0.894 227 V CB 2.633 34.526 31.823 0.117 0.000 1.008 227 V HN -0.002 nan 8.190 nan 0.000 0.425 228 Y N 5.444 125.779 120.300 0.057 0.000 2.338 228 Y HA 0.581 5.132 4.550 0.000 0.000 0.328 228 Y C -1.149 174.789 175.900 0.064 0.000 0.965 228 Y CA -2.314 55.821 58.100 0.058 0.000 1.208 228 Y CB 1.506 39.983 38.460 0.028 0.000 1.132 228 Y HN 0.613 nan 8.280 nan 0.000 0.469 229 F N 6.832 126.752 119.950 -0.052 0.000 2.368 229 F HA 0.289 4.816 4.527 0.000 0.000 0.362 229 F C -0.228 175.302 175.800 -0.450 0.000 1.137 229 F CA -0.365 57.511 58.000 -0.208 0.000 1.161 229 F CB 0.215 39.159 39.000 -0.094 0.000 1.265 229 F HN 0.494 nan 8.300 nan 0.000 0.530 230 D N 4.785 124.695 120.400 -0.815 0.000 2.317 230 D HA 0.174 4.814 4.640 0.000 0.000 0.234 230 D C 0.104 176.224 176.300 -0.300 0.000 1.112 230 D CA -0.045 53.465 54.000 -0.818 0.000 0.840 230 D CB 0.694 40.915 40.800 -0.965 0.000 1.078 230 D HN 0.507 nan 8.370 nan 0.000 0.486 231 N N 2.419 121.081 118.700 -0.064 0.000 2.250 231 N HA 0.003 4.743 4.740 0.000 0.000 0.190 231 N C 1.336 176.831 175.510 -0.025 0.000 1.116 231 N CA 0.428 53.499 53.050 0.035 0.000 0.881 231 N CB 1.253 39.819 38.487 0.133 0.000 1.006 231 N HN 0.443 nan 8.380 nan 0.000 0.491 232 V N -3.770 116.119 119.914 -0.042 0.000 3.484 232 V HA 0.491 4.611 4.120 0.000 0.000 0.252 232 V C 1.168 177.219 176.094 -0.071 0.000 1.282 232 V CA 0.698 62.947 62.300 -0.085 0.000 1.104 232 V CB -0.003 31.762 31.823 -0.097 0.000 0.868 232 V HN 0.173 nan 8.190 nan 0.000 0.457 233 G N 0.683 109.476 108.800 -0.012 0.000 2.575 233 G HA2 0.218 4.179 3.960 0.000 0.000 0.267 233 G HA3 0.218 4.179 3.960 0.000 0.000 0.267 233 G C 1.116 176.014 174.900 -0.003 0.000 1.264 233 G CA 0.489 45.596 45.100 0.012 0.000 0.935 233 G HN 2.376 nan 8.290 nan 0.000 0.568 234 G N -1.022 107.776 108.800 -0.003 0.000 2.575 234 G HA2 -0.214 3.746 3.960 0.000 0.000 0.267 234 G HA3 -0.214 3.746 3.960 0.000 0.000 0.267 234 G C 0.995 175.885 174.900 -0.015 0.000 1.264 234 G CA 1.001 46.092 45.100 -0.015 0.000 0.935 234 G HN 1.695 nan 8.290 nan 0.000 0.568 235 N N -0.067 118.614 118.700 -0.031 0.000 2.166 235 N HA -0.067 4.673 4.740 0.000 0.000 0.186 235 N C 2.452 177.940 175.510 -0.038 0.000 1.019 235 N CA 1.637 54.670 53.050 -0.028 0.000 0.856 235 N CB -0.171 38.301 38.487 -0.025 0.000 0.993 235 N HN 0.563 nan 8.380 nan 0.000 0.426 236 I N 0.924 121.453 120.570 -0.069 0.000 2.208 236 I HA -0.230 3.940 4.170 0.000 0.000 0.245 236 I C 2.074 178.175 176.117 -0.028 0.000 1.097 236 I CA 0.978 62.236 61.300 -0.069 0.000 1.363 236 I CB -0.145 37.777 38.000 -0.130 0.000 1.051 236 I HN 0.023 nan 8.210 nan 0.000 0.413 237 S N 0.084 115.813 115.700 0.048 0.000 2.406 237 S HA -0.152 4.318 4.470 0.000 0.000 0.228 237 S C 1.538 176.154 174.600 0.025 0.000 1.020 237 S CA 1.016 59.299 58.200 0.139 0.000 0.965 237 S CB -0.252 63.105 63.200 0.262 0.000 0.798 237 S HN 0.417 nan 8.310 nan 0.000 0.488 238 D N 1.314 121.718 120.400 0.006 0.000 2.144 238 D HA -0.058 4.582 4.640 0.000 0.000 0.199 238 D C 1.993 178.268 176.300 -0.041 0.000 0.984 238 D CA 1.201 55.194 54.000 -0.011 0.000 0.834 238 D CB -0.569 40.225 40.800 -0.010 0.000 0.955 238 D HN 0.310 nan 8.370 nan 0.000 0.465 239 T N 0.407 114.927 114.554 -0.057 0.000 2.737 239 T HA -0.067 4.283 4.350 0.000 0.000 0.265 239 T C 2.290 176.917 174.700 -0.123 0.000 1.038 239 T CA 0.676 62.733 62.100 -0.072 0.000 1.144 239 T CB -0.291 68.542 68.868 -0.058 0.000 0.866 239 T HN -0.040 nan 8.240 nan 0.000 0.434 240 V N 1.671 121.455 119.914 -0.216 0.000 2.287 240 V HA -0.152 3.969 4.120 0.000 0.000 0.248 240 V C 2.400 178.345 176.094 -0.248 0.000 1.053 240 V CA 1.524 63.609 62.300 -0.358 0.000 1.027 240 V CB -0.675 30.632 31.823 -0.859 0.000 0.646 240 V HN 0.485 nan 8.190 nan 0.000 0.447 241 I N 0.102 120.573 120.570 -0.165 0.000 2.335 241 I HA -0.228 3.943 4.170 0.000 0.000 0.251 241 I C 2.480 178.561 176.117 -0.060 0.000 1.129 241 I CA 1.384 62.642 61.300 -0.070 0.000 1.402 241 I CB -0.431 37.565 38.000 -0.008 0.000 1.069 241 I HN 0.243 nan 8.210 nan 0.000 0.424 242 S N -0.008 115.654 115.700 -0.063 0.000 2.440 242 S HA -0.195 4.275 4.470 0.000 0.000 0.238 242 S C 1.549 176.119 174.600 -0.049 0.000 1.010 242 S CA 1.210 59.382 58.200 -0.048 0.000 0.972 242 S CB -0.186 62.988 63.200 -0.043 0.000 0.774 242 S HN 0.547 nan 8.310 nan 0.000 0.501 243 Q N -0.327 119.433 119.800 -0.066 0.000 2.172 243 Q HA 0.327 4.667 4.340 0.000 0.000 0.217 243 Q C -0.496 175.471 176.000 -0.054 0.000 0.832 243 Q CA -0.165 55.604 55.803 -0.056 0.000 1.010 243 Q CB 0.392 29.093 28.738 -0.061 0.000 1.133 243 Q HN 0.479 nan 8.270 nan 0.000 0.489 244 M N 1.197 120.765 119.600 -0.053 0.000 2.235 244 M HA 0.190 4.670 4.480 0.000 0.000 0.351 244 M C -0.051 176.231 176.300 -0.030 0.000 1.178 244 M CA -0.256 55.021 55.300 -0.038 0.000 1.143 244 M CB 0.696 33.279 32.600 -0.028 0.000 1.530 244 M HN 0.059 nan 8.290 nan 0.000 0.461 245 N N 1.642 120.328 118.700 -0.023 0.000 2.408 245 N HA 0.144 4.884 4.740 0.000 0.000 0.260 245 N C -0.517 174.972 175.510 -0.035 0.000 1.242 245 N CA -0.295 52.742 53.050 -0.023 0.000 0.959 245 N CB 0.515 38.995 38.487 -0.011 0.000 1.201 245 N HN 0.454 nan 8.380 nan 0.000 0.511 246 E N 1.193 121.374 120.200 -0.032 0.000 2.413 246 E HA -0.018 4.332 4.350 0.000 0.000 0.263 246 E C 0.062 176.627 176.600 -0.058 0.000 1.015 246 E CA 0.169 56.544 56.400 -0.042 0.000 0.916 246 E CB 0.064 29.746 29.700 -0.030 0.000 0.947 246 E HN 0.396 nan 8.360 nan 0.000 0.440 247 N N -0.044 118.599 118.700 -0.095 0.000 2.741 247 N HA -0.174 4.567 4.740 0.000 0.000 0.251 247 N C -0.170 175.201 175.510 -0.231 0.000 1.112 247 N CA 1.253 54.215 53.050 -0.147 0.000 0.750 247 N CB -1.694 36.749 38.487 -0.074 0.000 1.119 247 N HN 0.580 nan 8.380 nan 0.000 0.561 248 S N -0.521 115.061 115.700 -0.197 0.000 2.655 248 S HA 0.546 5.017 4.470 0.000 0.000 0.265 248 S C -0.065 174.307 174.600 -0.381 0.000 1.240 248 S CA -0.254 57.855 58.200 -0.152 0.000 0.986 248 S CB 1.418 64.597 63.200 -0.035 0.000 0.985 248 S HN 0.320 nan 8.310 nan 0.000 0.562 249 H N -0.997 118.095 119.070 0.037 0.000 2.667 249 H HA 0.507 5.063 4.556 0.000 0.000 0.353 249 H C -0.930 174.433 175.328 0.059 0.000 1.072 249 H CA -0.507 55.570 56.048 0.047 0.000 1.214 249 H CB 1.136 30.951 29.762 0.089 0.000 1.600 249 H HN 0.500 nan 8.280 nan 0.000 0.527 250 I N 4.400 125.044 120.570 0.124 0.000 2.304 250 I HA 0.197 4.367 4.170 0.000 0.000 0.291 250 I C -0.089 176.002 176.117 -0.042 0.000 1.018 250 I CA -0.340 60.992 61.300 0.052 0.000 1.260 250 I CB 0.753 38.777 38.000 0.039 0.000 1.390 250 I HN 0.448 nan 8.210 nan 0.000 0.475 251 I N 7.272 127.735 120.570 -0.179 0.000 2.308 251 I HA 0.053 4.224 4.170 0.000 0.000 0.293 251 I C -0.047 175.807 176.117 -0.438 0.000 1.078 251 I CA -0.366 60.731 61.300 -0.338 0.000 1.292 251 I CB 0.718 38.407 38.000 -0.518 0.000 1.423 251 I HN 0.409 nan 8.210 nan 0.000 0.493 252 L N 7.939 129.034 121.223 -0.213 0.000 2.375 252 L HA 0.142 4.482 4.340 0.000 0.000 0.276 252 L C 0.855 177.704 176.870 -0.035 0.000 1.162 252 L CA 0.480 55.243 54.840 -0.127 0.000 0.991 252 L CB 0.571 42.634 42.059 0.007 0.000 1.315 252 L HN 0.815 nan 8.230 nan 0.000 0.431 253 C N 2.880 122.047 119.300 -0.222 0.000 2.518 253 C HA 0.538 4.998 4.460 0.000 0.000 0.279 253 C C 1.247 176.331 174.990 0.156 0.000 1.279 253 C CA 0.696 59.676 59.018 -0.064 0.000 1.703 253 C CB -0.825 26.730 27.740 -0.307 0.000 2.072 253 C HN 0.859 nan 8.230 nan 0.000 0.487 254 G N -1.525 107.363 108.800 0.146 0.000 2.606 254 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 254 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 254 G C -1.746 173.306 174.900 0.253 0.000 1.360 254 G CA -0.098 45.189 45.100 0.311 0.000 0.783 254 G HN 0.224 nan 8.290 nan 0.000 0.484 255 Q N 0.385 120.371 119.800 0.311 0.000 2.903 255 Q HA 0.216 4.556 4.340 0.000 0.000 0.342 255 Q C 1.069 176.817 176.000 -0.420 0.000 0.808 255 Q CA -0.416 55.438 55.803 0.086 0.000 1.004 255 Q CB 1.429 30.350 28.738 0.305 0.000 1.470 255 Q HN 0.632 nan 8.270 nan 0.000 0.387 256 I N 0.921 121.032 120.570 -0.765 0.000 2.399 256 I HA -0.328 3.842 4.170 0.000 0.000 0.254 256 I C 1.985 177.801 176.117 -0.500 0.000 1.146 256 I CA 1.862 62.492 61.300 -1.115 0.000 1.412 256 I CB 0.351 38.017 38.000 -0.557 0.000 1.076 256 I HN 0.290 nan 8.210 nan 0.000 0.432 257 S N -0.283 115.265 115.700 -0.255 0.000 2.500 257 S HA -0.139 4.331 4.470 0.000 0.000 0.239 257 S C 1.590 176.172 174.600 -0.031 0.000 0.989 257 S CA 0.630 58.759 58.200 -0.119 0.000 0.951 257 S CB -0.140 62.995 63.200 -0.108 0.000 0.759 257 S HN 0.549 nan 8.310 nan 0.000 0.523 258 Q N -0.699 119.104 119.800 0.005 0.000 2.247 258 Q HA 0.246 4.587 4.340 0.000 0.000 0.211 258 Q C 0.505 176.701 176.000 0.328 0.000 0.861 258 Q CA 0.078 55.975 55.803 0.157 0.000 0.949 258 Q CB -0.250 28.601 28.738 0.189 0.000 1.115 258 Q HN 0.616 nan 8.270 nan 0.000 0.507 259 Y N 1.190 121.547 120.300 0.094 0.000 2.574 259 Y HA -0.009 4.541 4.550 0.000 0.000 0.294 259 Y C 1.115 177.067 175.900 0.087 0.000 1.142 259 Y CA 0.205 58.363 58.100 0.098 0.000 1.314 259 Y CB -0.051 38.467 38.460 0.096 0.000 0.991 259 Y HN 0.152 nan 8.280 nan 0.000 0.555 260 N N 0.709 119.546 118.700 0.229 0.000 2.320 260 N HA 0.070 4.810 4.740 0.000 0.000 0.237 260 N C -0.383 175.198 175.510 0.119 0.000 1.129 260 N CA 0.192 53.336 53.050 0.156 0.000 0.854 260 N CB 0.364 38.926 38.487 0.125 0.000 1.083 260 N HN 0.290 nan 8.380 nan 0.000 0.504 261 K N 0.087 120.563 120.400 0.126 0.000 2.435 261 K HA 0.172 4.492 4.320 0.000 0.000 0.251 261 K C -0.242 176.412 176.600 0.090 0.000 0.954 261 K CA -0.725 55.619 56.287 0.095 0.000 0.820 261 K CB 1.564 34.118 32.500 0.090 0.000 1.292 261 K HN -0.103 nan 8.250 nan 0.000 0.436 262 D N -0.199 120.240 120.400 0.065 0.000 2.338 262 D HA -0.023 4.618 4.640 0.000 0.000 0.239 262 D C 0.174 176.508 176.300 0.057 0.000 1.095 262 D CA -0.151 53.882 54.000 0.055 0.000 0.888 262 D CB -0.166 40.657 40.800 0.038 0.000 0.899 262 D HN 0.049 nan 8.370 nan 0.000 0.525 263 V N 0.889 120.845 119.914 0.069 0.000 2.673 263 V HA 0.146 4.267 4.120 0.000 0.000 0.303 263 V C -1.602 174.538 176.094 0.077 0.000 1.046 263 V CA -1.236 61.102 62.300 0.063 0.000 1.126 263 V CB 0.088 31.949 31.823 0.064 0.000 0.934 263 V HN 0.103 nan 8.190 nan 0.000 0.487 264 P HA 0.132 nan 4.420 nan 0.000 0.270 264 P C -1.082 176.282 177.300 0.107 0.000 1.223 264 P CA -0.100 63.045 63.100 0.075 0.000 0.785 264 P CB 0.278 32.005 31.700 0.045 0.000 0.923 265 Y N 2.727 123.041 120.300 0.024 0.000 2.342 265 Y HA 0.461 5.011 4.550 0.001 0.000 0.334 265 Y C -2.039 173.887 175.900 0.045 0.000 1.067 265 Y CA -2.104 56.022 58.100 0.043 0.000 1.128 265 Y CB 0.799 39.275 38.460 0.026 0.000 1.200 265 Y HN 0.319 nan 8.280 nan 0.000 0.464 266 P HA 0.374 nan 4.420 nan 0.000 0.286 266 P C -2.922 174.154 177.300 -0.373 0.000 1.261 266 P CA -1.777 60.649 63.100 -1.123 0.000 0.821 266 P CB 1.238 32.334 31.700 -1.005 0.000 1.013 267 P HA 0.229 nan 4.420 nan 0.000 0.269 267 P C -2.291 174.961 177.300 -0.080 0.000 1.215 267 P CA -0.659 62.392 63.100 -0.080 0.000 0.780 267 P CB -0.906 30.783 31.700 -0.019 0.000 0.898 268 P HA 0.216 nan 4.420 nan 0.000 0.276 268 P C -0.561 176.725 177.300 -0.023 0.000 1.252 268 P CA -0.234 62.845 63.100 -0.035 0.000 0.802 268 P CB 0.493 32.181 31.700 -0.020 0.000 1.035 269 L N 0.471 121.683 121.223 -0.018 0.000 2.375 269 L HA 0.278 4.618 4.340 0.000 0.000 0.271 269 L C 1.073 177.939 176.870 -0.006 0.000 1.107 269 L CA -0.559 54.276 54.840 -0.009 0.000 0.806 269 L CB 0.734 42.790 42.059 -0.006 0.000 1.146 269 L HN 0.490 nan 8.230 nan 0.000 0.447 270 S N 1.581 117.279 115.700 -0.004 0.000 2.576 270 S HA 0.113 4.583 4.470 0.000 0.000 0.272 270 S C -1.844 172.754 174.600 -0.004 0.000 1.352 270 S CA -0.920 57.279 58.200 -0.003 0.000 1.021 270 S CB 0.673 63.872 63.200 -0.002 0.000 0.887 270 S HN 0.436 nan 8.310 nan 0.000 0.542 271 P HA -0.131 nan 4.420 nan 0.000 0.216 271 P C 1.589 178.886 177.300 -0.005 0.000 1.154 271 P CA 2.174 65.271 63.100 -0.004 0.000 0.865 271 P CB -0.241 31.457 31.700 -0.003 0.000 0.789 272 A N -0.977 121.840 122.820 -0.005 0.000 1.930 272 A HA -0.141 4.180 4.320 0.000 0.000 0.217 272 A C 2.048 179.627 177.584 -0.008 0.000 1.175 272 A CA 1.331 53.364 52.037 -0.006 0.000 0.627 272 A CB -1.299 17.697 19.000 -0.006 0.000 0.815 272 A HN 0.045 nan 8.150 nan 0.000 0.443 273 I N -0.138 120.428 120.570 -0.007 0.000 2.406 273 I HA -0.128 4.042 4.170 0.000 0.000 0.249 273 I C 2.286 178.399 176.117 -0.007 0.000 1.122 273 I CA 1.393 62.688 61.300 -0.008 0.000 1.431 273 I CB -1.401 36.596 38.000 -0.004 0.000 1.087 273 I HN 0.532 nan 8.210 nan 0.000 0.424 274 E N 1.213 121.408 120.200 -0.007 0.000 2.150 274 E HA -0.172 4.178 4.350 0.000 0.000 0.193 274 E C 2.292 178.886 176.600 -0.010 0.000 0.985 274 E CA 1.148 57.543 56.400 -0.008 0.000 0.814 274 E CB 0.159 29.854 29.700 -0.008 0.000 0.752 274 E HN 0.417 nan 8.360 nan 0.000 0.466 275 A N 0.910 123.724 122.820 -0.009 0.000 1.933 275 A HA -0.157 4.163 4.320 0.000 0.000 0.218 275 A C 2.090 179.666 177.584 -0.013 0.000 1.175 275 A CA 1.101 53.132 52.037 -0.010 0.000 0.628 275 A CB -0.483 18.511 19.000 -0.009 0.000 0.814 275 A HN 0.305 nan 8.150 nan 0.000 0.444 276 I N -0.908 119.654 120.570 -0.014 0.000 2.252 276 I HA -0.263 3.907 4.170 0.000 0.000 0.245 276 I C 2.795 178.900 176.117 -0.021 0.000 1.102 276 I CA 1.503 62.793 61.300 -0.017 0.000 1.385 276 I CB -0.375 37.614 38.000 -0.018 0.000 1.064 276 I HN 0.497 nan 8.210 nan 0.000 0.414 277 Q N 1.407 121.196 119.800 -0.018 0.000 2.061 277 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 277 Q C 2.202 178.186 176.000 -0.027 0.000 0.984 277 Q CA 2.122 57.911 55.803 -0.022 0.000 0.846 277 Q CB 0.019 28.748 28.738 -0.015 0.000 0.902 277 Q HN 0.302 nan 8.270 nan 0.000 0.421 278 K N 0.407 120.795 120.400 -0.021 0.000 2.025 278 K HA -0.157 4.163 4.320 0.000 0.000 0.207 278 K C 1.824 178.411 176.600 -0.023 0.000 1.049 278 K CA 1.646 57.920 56.287 -0.021 0.000 0.933 278 K CB 0.026 32.517 32.500 -0.015 0.000 0.714 278 K HN 0.188 nan 8.250 nan 0.000 0.438 279 E N -0.081 120.107 120.200 -0.020 0.000 2.085 279 E HA -0.152 4.198 4.350 0.000 0.000 0.194 279 E C 1.531 178.116 176.600 -0.026 0.000 0.994 279 E CA 1.357 57.745 56.400 -0.020 0.000 0.801 279 E CB 0.112 29.802 29.700 -0.018 0.000 0.743 279 E HN 0.235 nan 8.360 nan 0.000 0.453 280 R N 0.312 120.793 120.500 -0.031 0.000 2.334 280 R HA 0.094 4.435 4.340 0.000 0.000 0.220 280 R C 0.178 176.445 176.300 -0.055 0.000 0.917 280 R CA 0.133 56.209 56.100 -0.039 0.000 1.073 280 R CB -0.066 30.211 30.300 -0.039 0.000 1.056 280 R HN 0.069 nan 8.270 nan 0.000 0.506 281 N N 1.402 120.069 118.700 -0.055 0.000 2.727 281 N HA -0.179 4.561 4.740 0.000 0.000 0.251 281 N C -1.056 174.383 175.510 -0.119 0.000 1.040 281 N CA 0.387 53.393 53.050 -0.073 0.000 0.712 281 N CB -1.125 37.321 38.487 -0.069 0.000 0.912 281 N HN 0.287 nan 8.380 nan 0.000 0.545 282 I N 0.612 121.119 120.570 -0.104 0.000 2.371 282 I HA 0.128 4.299 4.170 0.000 0.000 0.290 282 I C 0.749 176.791 176.117 -0.126 0.000 1.028 282 I CA -0.351 60.868 61.300 -0.135 0.000 1.345 282 I CB 1.191 39.149 38.000 -0.071 0.000 1.407 282 I HN 0.097 nan 8.210 nan 0.000 0.501 283 T N 6.721 121.156 114.554 -0.198 0.000 2.806 283 T HA 0.328 4.679 4.350 0.000 0.000 0.290 283 T C 0.140 174.844 174.700 0.006 0.000 0.966 283 T CA -0.446 61.607 62.100 -0.077 0.000 1.060 283 T CB 0.675 69.525 68.868 -0.030 0.000 0.927 283 T HN 0.509 nan 8.240 nan 0.000 0.485 284 R N 2.772 123.287 120.500 0.025 0.000 2.629 284 R HA 0.243 4.583 4.340 0.000 0.000 0.275 284 R C -0.745 175.580 176.300 0.042 0.000 1.719 284 R CA -0.323 55.794 56.100 0.029 0.000 1.472 284 R CB 0.525 30.830 30.300 0.008 0.000 1.237 284 R HN 0.664 nan 8.270 nan 0.000 0.589 285 E N 1.917 122.163 120.200 0.077 0.000 2.227 285 E HA 0.359 4.709 4.350 0.000 0.000 0.268 285 E C -0.433 176.243 176.600 0.126 0.000 0.990 285 E CA -1.041 55.419 56.400 0.099 0.000 0.856 285 E CB 1.837 31.616 29.700 0.133 0.000 1.159 285 E HN 0.276 nan 8.360 nan 0.000 0.401 286 R N 0.787 121.371 120.500 0.140 0.000 2.694 286 R HA 0.268 4.608 4.340 0.000 0.000 0.268 286 R C -0.761 175.707 176.300 0.279 0.000 1.061 286 R CA 0.122 56.337 56.100 0.192 0.000 1.133 286 R CB 0.373 30.778 30.300 0.175 0.000 1.020 286 R HN 0.364 nan 8.270 nan 0.000 0.475 287 F N 2.790 122.827 119.950 0.145 0.000 2.585 287 F HA 0.381 4.908 4.527 0.000 0.000 0.319 287 F C -1.878 174.023 175.800 0.169 0.000 1.165 287 F CA -1.136 56.955 58.000 0.152 0.000 0.949 287 F CB 1.197 40.228 39.000 0.052 0.000 1.218 287 F HN 0.273 nan 8.300 nan 0.000 0.453 288 L N 7.660 128.503 121.223 -0.632 0.000 2.404 288 L HA 0.485 4.825 4.340 0.000 0.000 0.272 288 L C -0.074 176.452 176.870 -0.572 0.000 0.980 288 L CA -0.327 54.246 54.840 -0.444 0.000 0.836 288 L CB 1.800 43.738 42.059 -0.203 0.000 1.238 288 L HN 0.608 nan 8.230 nan 0.000 0.408 289 V N 5.863 125.519 119.914 -0.430 0.000 2.594 289 V HA -0.179 3.941 4.120 0.000 0.000 0.253 289 V C 1.809 177.998 176.094 0.160 0.000 1.069 289 V CA 2.106 64.356 62.300 -0.082 0.000 1.082 289 V CB -0.312 31.555 31.823 0.074 0.000 0.680 289 V HN 0.823 nan 8.190 nan 0.000 0.469 290 L N 0.020 121.212 121.223 -0.052 0.000 2.456 290 L HA -0.107 4.233 4.340 0.000 0.000 0.224 290 L C 1.815 178.482 176.870 -0.338 0.000 1.148 290 L CA 1.486 56.235 54.840 -0.152 0.000 0.825 290 L CB -0.739 41.163 42.059 -0.261 0.000 0.937 290 L HN 0.454 nan 8.230 nan 0.000 0.450 291 N N -1.126 117.339 118.700 -0.392 0.000 2.461 291 N HA -0.037 4.704 4.740 0.000 0.000 0.188 291 N C -0.220 174.780 175.510 -0.851 0.000 1.134 291 N CA 0.175 52.826 53.050 -0.665 0.000 0.878 291 N CB 0.324 38.309 38.487 -0.836 0.000 0.972 291 N HN 0.310 nan 8.380 nan 0.000 0.456 292 Y N -0.547 119.639 120.300 -0.190 0.000 2.666 292 Y HA 0.298 4.848 4.550 0.000 0.000 0.264 292 Y C 0.761 176.426 175.900 -0.393 0.000 1.054 292 Y CA -0.615 57.413 58.100 -0.119 0.000 1.121 292 Y CB 0.238 38.766 38.460 0.114 0.000 1.190 292 Y HN -0.167 nan 8.280 nan 0.000 0.587 293 K N 0.711 120.688 120.400 -0.706 0.000 2.211 293 K HA -0.181 4.139 4.320 0.000 0.000 0.204 293 K C 1.496 177.676 176.600 -0.699 0.000 1.047 293 K CA 1.711 57.149 56.287 -1.416 0.000 0.935 293 K CB -0.035 31.907 32.500 -0.929 0.000 0.728 293 K HN 0.566 nan 8.250 nan 0.000 0.452 294 D N 0.880 121.097 120.400 -0.305 0.000 2.310 294 D HA -0.171 4.469 4.640 0.000 0.000 0.212 294 D C 0.986 177.288 176.300 0.004 0.000 0.965 294 D CA 0.886 54.816 54.000 -0.117 0.000 0.879 294 D CB 0.081 40.837 40.800 -0.072 0.000 0.921 294 D HN 0.174 nan 8.370 nan 0.000 0.510 295 K N -0.859 119.596 120.400 0.093 0.000 2.374 295 K HA 0.105 4.425 4.320 0.000 0.000 0.196 295 K C 1.159 177.959 176.600 0.334 0.000 1.023 295 K CA -0.386 56.023 56.287 0.202 0.000 1.103 295 K CB 0.196 32.843 32.500 0.244 0.000 0.848 295 K HN -0.018 nan 8.250 nan 0.000 0.528 296 F N 2.159 122.128 119.950 0.032 0.000 2.084 296 F HA -0.117 4.410 4.527 0.000 0.000 0.296 296 F C 2.090 177.899 175.800 0.014 0.000 1.111 296 F CA 1.208 59.219 58.000 0.019 0.000 1.224 296 F CB -0.639 38.362 39.000 0.001 0.000 0.991 296 F HN -0.010 nan 8.300 nan 0.000 0.471 297 E N 0.193 120.522 120.200 0.214 0.000 2.038 297 E HA -0.175 4.176 4.350 0.000 0.000 0.195 297 E C -0.392 176.252 176.600 0.073 0.000 1.000 297 E CA 1.807 58.277 56.400 0.117 0.000 0.803 297 E CB -1.722 28.026 29.700 0.079 0.000 0.750 297 E HN 0.251 nan 8.360 nan 0.000 0.448 298 P HA -0.061 nan 4.420 nan 0.000 0.221 298 P C 1.408 178.700 177.300 -0.012 0.000 1.150 298 P CA 1.566 64.674 63.100 0.014 0.000 0.800 298 P CB -0.003 31.706 31.700 0.013 0.000 0.787 299 G N 0.755 109.572 108.800 0.028 0.000 2.402 299 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 299 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 299 G C 1.547 176.427 174.900 -0.033 0.000 1.162 299 G CA 0.308 45.403 45.100 -0.007 0.000 0.777 299 G HN 0.107 nan 8.290 nan 0.000 0.539 300 I N 0.954 121.527 120.570 0.004 0.000 2.226 300 I HA -0.065 4.105 4.170 0.000 0.000 0.245 300 I C 2.803 178.925 176.117 0.009 0.000 1.100 300 I CA 0.846 62.161 61.300 0.025 0.000 1.374 300 I CB -0.995 37.052 38.000 0.079 0.000 1.057 300 I HN 0.167 nan 8.210 nan 0.000 0.413 301 L N -0.127 121.089 121.223 -0.012 0.000 2.093 301 L HA -0.231 4.110 4.340 0.000 0.000 0.208 301 L C 2.609 179.397 176.870 -0.137 0.000 1.085 301 L CA 1.066 55.882 54.840 -0.040 0.000 0.755 301 L CB -0.565 41.472 42.059 -0.037 0.000 0.904 301 L HN 0.250 nan 8.230 nan 0.000 0.435 302 Q N 0.722 120.388 119.800 -0.224 0.000 2.046 302 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 302 Q C 2.161 177.847 176.000 -0.522 0.000 0.975 302 Q CA 1.695 57.198 55.803 -0.499 0.000 0.836 302 Q CB -0.296 28.076 28.738 -0.610 0.000 0.896 302 Q HN 0.429 nan 8.270 nan 0.000 0.428 303 L N -0.226 120.872 121.223 -0.208 0.000 2.046 303 L HA -0.168 4.172 4.340 0.000 0.000 0.208 303 L C 2.591 179.524 176.870 0.105 0.000 1.077 303 L CA 1.428 56.298 54.840 0.050 0.000 0.747 303 L CB -0.741 41.357 42.059 0.065 0.000 0.896 303 L HN 0.274 nan 8.230 nan 0.000 0.432 304 S N -0.580 115.150 115.700 0.051 0.000 2.359 304 S HA -0.252 4.218 4.470 0.000 0.000 0.224 304 S C 1.990 176.670 174.600 0.133 0.000 1.035 304 S CA 1.550 59.829 58.200 0.131 0.000 1.018 304 S CB -0.116 63.142 63.200 0.096 0.000 0.876 304 S HN 0.439 nan 8.310 nan 0.000 0.448 305 Q N -0.587 119.205 119.800 -0.012 0.000 2.061 305 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 305 Q C 2.052 178.069 176.000 0.029 0.000 0.984 305 Q CA 1.728 57.496 55.803 -0.057 0.000 0.846 305 Q CB -0.323 28.293 28.738 -0.202 0.000 0.902 305 Q HN 0.653 nan 8.270 nan 0.000 0.421 306 W N 0.045 121.319 121.300 -0.043 0.000 2.342 306 W HA -0.187 4.473 4.660 0.000 0.000 0.297 306 W C 2.108 178.610 176.519 -0.028 0.000 1.213 306 W CA 0.538 57.805 57.345 -0.129 0.000 1.251 306 W CB -1.006 28.359 29.460 -0.158 0.000 1.136 306 W HN 0.180 nan 8.180 nan 0.000 0.526 307 F N 1.683 121.724 119.950 0.152 0.000 2.084 307 F HA -0.150 4.377 4.527 0.000 0.000 0.296 307 F C 2.118 177.941 175.800 0.038 0.000 1.111 307 F CA 1.905 59.946 58.000 0.069 0.000 1.224 307 F CB -0.662 38.360 39.000 0.035 0.000 0.991 307 F HN -0.259 nan 8.300 nan 0.000 0.471 308 K N 0.101 120.392 120.400 -0.181 0.000 2.283 308 K HA -0.135 4.186 4.320 0.000 0.000 0.202 308 K C 1.670 178.154 176.600 -0.194 0.000 1.048 308 K CA 1.417 57.524 56.287 -0.299 0.000 0.948 308 K CB -0.227 32.204 32.500 -0.115 0.000 0.742 308 K HN 0.423 nan 8.250 nan 0.000 0.458 309 E N -0.431 119.710 120.200 -0.099 0.000 2.502 309 E HA -0.013 4.337 4.350 0.000 0.000 0.194 309 E C 0.778 177.322 176.600 -0.095 0.000 1.062 309 E CA 0.289 56.645 56.400 -0.075 0.000 0.867 309 E CB 0.303 29.989 29.700 -0.023 0.000 0.888 309 E HN 0.472 nan 8.360 nan 0.000 0.510 310 G N 1.438 110.161 108.800 -0.129 0.000 2.159 310 G HA2 -0.356 3.605 3.960 0.000 0.000 0.256 310 G HA3 -0.356 3.605 3.960 0.000 0.000 0.256 310 G C 0.898 175.770 174.900 -0.048 0.000 0.977 310 G CA 0.844 45.883 45.100 -0.102 0.000 0.652 310 G HN 0.259 nan 8.290 nan 0.000 0.531 311 K N -1.176 119.194 120.400 -0.051 0.000 2.141 311 K HA 0.367 4.687 4.320 0.000 0.000 0.202 311 K C 1.031 177.716 176.600 0.140 0.000 1.045 311 K CA 0.336 56.588 56.287 -0.059 0.000 0.971 311 K CB 0.244 32.499 32.500 -0.408 0.000 0.795 311 K HN 0.304 nan 8.250 nan 0.000 0.459 312 L N 2.477 123.822 121.223 0.203 0.000 2.313 312 L HA 0.144 4.485 4.340 0.000 0.000 0.282 312 L C -1.011 175.994 176.870 0.224 0.000 1.092 312 L CA -0.190 54.846 54.840 0.326 0.000 0.831 312 L CB 0.502 42.796 42.059 0.393 0.000 1.159 312 L HN -0.134 nan 8.230 nan 0.000 0.442 313 K N 7.035 127.511 120.400 0.126 0.000 2.276 313 K HA 0.430 4.750 4.320 0.000 0.000 0.285 313 K C -0.636 175.937 176.600 -0.046 0.000 1.062 313 K CA -0.034 56.289 56.287 0.059 0.000 0.918 313 K CB 0.992 33.514 32.500 0.036 0.000 1.055 313 K HN 0.600 nan 8.250 nan 0.000 0.477 314 I N 3.942 124.424 120.570 -0.147 0.000 2.339 314 I HA 0.209 4.379 4.170 0.000 0.000 0.290 314 I C 0.197 176.124 176.117 -0.317 0.000 0.994 314 I CA -0.768 60.298 61.300 -0.389 0.000 1.191 314 I CB 1.019 38.455 38.000 -0.940 0.000 1.343 314 I HN 0.096 nan 8.210 nan 0.000 0.458 315 K N 6.565 126.825 120.400 -0.233 0.000 2.203 315 K HA 0.684 5.004 4.320 0.000 0.000 0.251 315 K C -0.677 175.840 176.600 -0.139 0.000 0.944 315 K CA -0.649 55.550 56.287 -0.148 0.000 0.829 315 K CB 2.349 34.790 32.500 -0.098 0.000 1.125 315 K HN 0.594 nan 8.250 nan 0.000 0.430 316 E N 0.291 120.443 120.200 -0.079 0.000 2.433 316 E HA 0.427 4.778 4.350 0.000 0.000 0.278 316 E C -1.104 175.481 176.600 -0.025 0.000 0.976 316 E CA -0.936 55.434 56.400 -0.050 0.000 0.793 316 E CB 1.898 31.584 29.700 -0.023 0.000 1.311 316 E HN 0.253 nan 8.360 nan 0.000 0.460 317 T N 0.974 115.517 114.554 -0.018 0.000 2.812 317 T HA 0.448 4.799 4.350 0.000 0.000 0.282 317 T C -0.873 173.826 174.700 -0.002 0.000 0.990 317 T CA -0.591 61.502 62.100 -0.011 0.000 0.960 317 T CB 1.286 70.144 68.868 -0.017 0.000 0.948 317 T HN 0.205 nan 8.240 nan 0.000 0.438 318 V N 4.740 124.658 119.914 0.007 0.000 2.495 318 V HA 0.591 4.711 4.120 0.000 0.000 0.298 318 V C -0.296 175.802 176.094 0.007 0.000 1.031 318 V CA -0.799 61.512 62.300 0.018 0.000 0.871 318 V CB 1.665 33.514 31.823 0.042 0.000 0.988 318 V HN 0.793 nan 8.190 nan 0.000 0.432 319 I N 4.090 124.659 120.570 -0.002 0.000 2.569 319 I HA 0.490 4.661 4.170 0.000 0.000 0.296 319 I C -0.453 175.649 176.117 -0.025 0.000 1.028 319 I CA -0.593 60.697 61.300 -0.018 0.000 1.082 319 I CB 2.142 40.123 38.000 -0.033 0.000 1.264 319 I HN 0.582 nan 8.210 nan 0.000 0.429 320 N N 3.734 122.416 118.700 -0.029 0.000 2.417 320 N HA 0.650 5.391 4.740 0.000 0.000 0.300 320 N C -0.305 175.171 175.510 -0.056 0.000 1.102 320 N CA -0.211 52.814 53.050 -0.041 0.000 0.886 320 N CB 2.136 40.605 38.487 -0.030 0.000 1.203 320 N HN 0.882 nan 8.380 nan 0.000 0.496 321 G N 0.386 109.141 108.800 -0.075 0.000 3.055 321 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 321 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 321 G C 0.428 175.269 174.900 -0.098 0.000 1.087 321 G CA -0.604 44.451 45.100 -0.075 0.000 0.779 321 G HN 0.510 nan 8.290 nan 0.000 0.599 322 L N 1.376 122.542 121.223 -0.095 0.000 2.127 322 L HA -0.014 4.326 4.340 0.000 0.000 0.211 322 L C 2.856 179.674 176.870 -0.086 0.000 1.089 322 L CA 2.803 57.576 54.840 -0.112 0.000 0.757 322 L CB -0.168 41.852 42.059 -0.064 0.000 0.899 322 L HN 0.870 nan 8.230 nan 0.000 0.434 323 E N -1.313 118.855 120.200 -0.052 0.000 2.401 323 E HA -0.216 4.134 4.350 0.000 0.000 0.199 323 E C 0.619 177.198 176.600 -0.035 0.000 1.023 323 E CA 0.968 57.352 56.400 -0.027 0.000 0.859 323 E CB -0.611 29.081 29.700 -0.014 0.000 0.780 323 E HN 0.589 nan 8.360 nan 0.000 0.523 324 N N 0.164 118.824 118.700 -0.068 0.000 2.235 324 N HA 0.106 4.846 4.740 0.000 0.000 0.209 324 N C 1.169 176.602 175.510 -0.129 0.000 1.122 324 N CA -0.065 52.944 53.050 -0.070 0.000 0.845 324 N CB 0.234 38.687 38.487 -0.057 0.000 1.004 324 N HN 0.135 nan 8.380 nan 0.000 0.499 325 M N 0.032 119.504 119.600 -0.212 0.000 2.108 325 M HA -0.034 4.446 4.480 0.000 0.000 0.261 325 M C 2.181 178.284 176.300 -0.328 0.000 1.066 325 M CA 1.162 56.219 55.300 -0.405 0.000 1.107 325 M CB -1.473 30.730 32.600 -0.662 0.000 1.356 325 M HN 0.115 nan 8.290 nan 0.000 0.406 326 G N -0.212 108.448 108.800 -0.234 0.000 2.421 326 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 326 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 326 G C 1.652 176.604 174.900 0.086 0.000 1.171 326 G CA 1.229 46.251 45.100 -0.130 0.000 0.775 326 G HN 0.552 nan 8.290 nan 0.000 0.543 327 A N 0.971 123.822 122.820 0.051 0.000 1.969 327 A HA 0.328 4.648 4.320 0.000 0.000 0.218 327 A C 2.749 180.355 177.584 0.036 0.000 1.169 327 A CA 2.099 54.171 52.037 0.059 0.000 0.635 327 A CB -0.586 18.432 19.000 0.030 0.000 0.810 327 A HN 0.736 nan 8.150 nan 0.000 0.445 328 A N -1.325 121.493 122.820 -0.004 0.000 1.929 328 A HA 0.048 4.369 4.320 0.000 0.000 0.216 328 A C 2.017 179.622 177.584 0.034 0.000 1.176 328 A CA 1.325 53.354 52.037 -0.013 0.000 0.628 328 A CB -0.623 18.338 19.000 -0.065 0.000 0.816 328 A HN 0.681 nan 8.150 nan 0.000 0.444 329 F N 0.217 120.131 119.950 -0.060 0.000 2.113 329 F HA -0.170 4.357 4.527 0.000 0.000 0.297 329 F C 2.481 178.332 175.800 0.084 0.000 1.103 329 F CA 2.067 60.082 58.000 0.025 0.000 1.248 329 F CB -0.072 38.959 39.000 0.053 0.000 0.999 329 F HN 0.251 nan 8.300 nan 0.000 0.475 330 Q N 0.382 120.210 119.800 0.046 0.000 2.084 330 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 330 Q C 2.414 178.365 176.000 -0.082 0.000 0.978 330 Q CA 1.984 57.776 55.803 -0.019 0.000 0.844 330 Q CB -0.662 28.154 28.738 0.129 0.000 0.898 330 Q HN 0.485 nan 8.270 nan 0.000 0.426 331 S N -0.080 115.593 115.700 -0.044 0.000 2.356 331 S HA -0.117 4.353 4.470 0.000 0.000 0.223 331 S C 1.906 176.462 174.600 -0.074 0.000 1.032 331 S CA 1.488 59.663 58.200 -0.042 0.000 1.005 331 S CB -0.295 62.891 63.200 -0.022 0.000 0.867 331 S HN 0.489 nan 8.310 nan 0.000 0.449 332 M N 0.612 120.150 119.600 -0.103 0.000 2.117 332 M HA -0.023 4.458 4.480 0.000 0.000 0.262 332 M C 1.716 177.930 176.300 -0.143 0.000 1.065 332 M CA 1.645 56.884 55.300 -0.101 0.000 1.114 332 M CB -0.819 31.732 32.600 -0.081 0.000 1.361 332 M HN 0.327 nan 8.290 nan 0.000 0.408 333 M N 0.370 119.808 119.600 -0.271 0.000 2.358 333 M HA -0.080 4.400 4.480 0.000 0.000 0.264 333 M C 1.597 177.832 176.300 -0.107 0.000 1.064 333 M CA 1.737 56.895 55.300 -0.237 0.000 1.093 333 M CB -1.643 30.732 32.600 -0.376 0.000 1.401 333 M HN 0.492 nan 8.290 nan 0.000 0.440 334 T N -4.025 110.481 114.554 -0.080 0.000 3.174 334 T HA 0.502 4.852 4.350 0.000 0.000 0.269 334 T C 1.133 175.825 174.700 -0.012 0.000 1.017 334 T CA 0.418 62.502 62.100 -0.027 0.000 0.899 334 T CB 0.212 69.071 68.868 -0.015 0.000 1.077 334 T HN 0.525 nan 8.240 nan 0.000 0.552 335 G N 0.331 109.119 108.800 -0.020 0.000 2.159 335 G HA2 -0.160 3.800 3.960 0.000 0.000 0.227 335 G HA3 -0.160 3.800 3.960 0.000 0.000 0.227 335 G C 1.024 175.912 174.900 -0.021 0.000 0.986 335 G CA -0.115 44.979 45.100 -0.010 0.000 0.651 335 G HN 0.872 nan 8.290 nan 0.000 0.523 336 G N 0.474 109.259 108.800 -0.026 0.000 2.534 336 G HA2 0.146 4.106 3.960 0.000 0.000 0.217 336 G HA3 0.146 4.106 3.960 0.000 0.000 0.217 336 G C 0.729 175.614 174.900 -0.025 0.000 1.128 336 G CA 0.912 45.998 45.100 -0.024 0.000 0.784 336 G HN 0.962 nan 8.290 nan 0.000 0.542 337 N N 0.147 118.831 118.700 -0.027 0.000 2.509 337 N HA 0.347 5.088 4.740 0.000 0.000 0.287 337 N C -1.016 174.475 175.510 -0.032 0.000 1.121 337 N CA -0.548 52.487 53.050 -0.026 0.000 0.977 337 N CB 2.009 40.483 38.487 -0.022 0.000 1.167 337 N HN -0.017 nan 8.380 nan 0.000 0.476 338 I N 0.912 121.460 120.570 -0.037 0.000 2.362 338 I HA 0.378 4.548 4.170 0.000 0.000 0.289 338 I C 1.094 177.181 176.117 -0.050 0.000 0.994 338 I CA -0.187 61.084 61.300 -0.048 0.000 1.158 338 I CB 1.012 38.981 38.000 -0.052 0.000 1.315 338 I HN 0.937 nan 8.210 nan 0.000 0.451 339 G N 5.704 114.470 108.800 -0.056 0.000 2.598 339 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 339 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 339 G C -0.321 174.552 174.900 -0.045 0.000 1.302 339 G CA -0.481 44.582 45.100 -0.063 0.000 0.903 339 G HN 0.674 nan 8.290 nan 0.000 0.575 340 K N 0.385 120.752 120.400 -0.055 0.000 2.379 340 K HA 0.502 4.822 4.320 0.000 0.000 0.284 340 K C 0.463 177.055 176.600 -0.014 0.000 1.044 340 K CA 0.208 56.478 56.287 -0.027 0.000 0.974 340 K CB 0.957 33.432 32.500 -0.041 0.000 0.962 340 K HN 0.742 nan 8.250 nan 0.000 0.474 341 Q N 4.427 124.231 119.800 0.006 0.000 2.304 341 Q HA 0.306 4.646 4.340 0.000 0.000 0.260 341 Q C -0.895 175.111 176.000 0.010 0.000 0.965 341 Q CA 0.045 55.851 55.803 0.004 0.000 0.898 341 Q CB 0.504 29.247 28.738 0.008 0.000 1.196 341 Q HN 0.559 nan 8.270 nan 0.000 0.402 342 I N 3.931 124.502 120.570 0.001 0.000 2.828 342 I HA 0.438 4.608 4.170 0.000 0.000 0.302 342 I C -1.020 175.101 176.117 0.007 0.000 1.101 342 I CA -0.892 60.414 61.300 0.010 0.000 1.031 342 I CB 2.199 40.202 38.000 0.005 0.000 1.231 342 I HN 0.416 nan 8.210 nan 0.000 0.427 343 V N 3.564 123.475 119.914 -0.004 0.000 2.444 343 V HA 0.283 4.403 4.120 0.000 0.000 0.294 343 V C -0.232 175.862 176.094 -0.000 0.000 1.022 343 V CA -0.702 61.569 62.300 -0.050 0.000 0.850 343 V CB 1.949 33.665 31.823 -0.178 0.000 0.992 343 V HN 0.901 nan 8.190 nan 0.000 0.426 344 C N 6.611 125.914 119.300 0.006 0.000 2.373 344 C HA 0.437 4.898 4.460 0.000 0.000 0.354 344 C C 1.519 176.397 174.990 -0.187 0.000 1.249 344 C CA -0.381 58.583 59.018 -0.090 0.000 1.784 344 C CB -0.880 26.856 27.740 -0.007 0.000 2.408 344 C HN 0.792 nan 8.230 nan 0.000 0.542 345 I N 3.871 124.270 120.570 -0.285 0.000 2.731 345 I HA 0.162 4.332 4.170 0.000 0.000 0.260 345 I C 1.236 177.246 176.117 -0.179 0.000 1.138 345 I CA 0.928 62.106 61.300 -0.203 0.000 1.461 345 I CB -0.886 37.001 38.000 -0.188 0.000 1.128 345 I HN 0.723 nan 8.210 nan 0.000 0.438 346 S N -0.581 114.970 115.700 -0.249 0.000 2.567 346 S HA 0.372 4.842 4.470 0.000 0.000 0.270 346 S C -0.164 174.306 174.600 -0.218 0.000 1.152 346 S CA -0.475 57.620 58.200 -0.174 0.000 0.835 346 S CB 1.714 64.850 63.200 -0.107 0.000 1.115 346 S HN 0.211 nan 8.310 nan 0.000 0.459 347 E N 0.234 120.361 120.200 -0.121 0.000 2.601 347 E HA 0.185 4.535 4.350 0.000 0.000 0.219 347 E C -0.817 175.767 176.600 -0.027 0.000 0.964 347 E CA -0.075 56.274 56.400 -0.084 0.000 1.050 347 E CB 0.537 30.204 29.700 -0.054 0.000 1.068 347 E HN 0.489 nan 8.360 nan 0.000 0.496 348 E N 1.375 121.560 120.200 -0.025 0.000 2.292 348 E HA -0.006 4.344 4.350 0.000 0.000 0.265 348 E C 0.335 176.952 176.600 0.029 0.000 1.093 348 E CA 0.229 56.630 56.400 0.002 0.000 0.922 348 E CB 0.134 29.832 29.700 -0.005 0.000 1.001 348 E HN 0.385 nan 8.360 nan 0.000 0.444 349 I N 0.658 121.259 120.570 0.050 0.000 3.817 349 I HA 0.363 4.533 4.170 0.000 0.000 0.325 349 I C -0.076 176.070 176.117 0.048 0.000 1.550 349 I CA -0.532 60.817 61.300 0.083 0.000 1.100 349 I CB 0.677 38.794 38.000 0.195 0.000 1.216 349 I HN 0.042 nan 8.210 nan 0.000 0.481 350 S N 0.000 115.716 115.700 0.027 0.000 2.498 350 S HA 0.000 4.470 4.470 0.000 0.000 0.327 350 S CA 0.000 58.210 58.200 0.017 0.000 1.107 350 S CB 0.000 63.210 63.200 0.017 0.000 0.593 350 S HN 0.000 nan 8.310 nan 0.000 0.517