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 2fpi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQEYQSKK LMSDNGVKVQ RFFVADTANE ALEAAKRLNA KEIVLKAQIL DATA SEQUENCE AGGRGKGVFS SGLKGGVHLT KDPEVVGQLA KQMIGYNLAT KQTPKEGVKV DATA SEQUENCE NKVMVAEALD ISRETYLAIL MDRSCNGPVL VGSPQGGVDI EEVAASNPEL DATA SEQUENCE IFKEQIDIIE GIKDSQAQRM AENLGFLGPL QNQAADQIKK LYNLFLKIDA DATA SEQUENCE TQVEVNPFGE TPEGQVVCFD AKINFDDNAE FRQKDIFAMD DKSENEPIEN DATA SEQUENCE EAAKYDLKYI GLDGNIACFV NGAGLAMATC DIIFLNGGKP ANFLDLGGGV DATA SEQUENCE KESQVYQAFK LLTADPKVEA ILVNIFGGIV NCAIIANGIT KACRELELKV DATA SEQUENCE PLVVRLEGTN VHEAQNILTN SGLPITSAVD LEDAAKKAVA SVT 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 N N 1.680 120.395 118.700 0.024 0.000 2.238 2 N HA 0.800 5.541 4.740 0.001 0.000 0.302 2 N C -1.423 174.086 175.510 -0.003 0.000 1.072 2 N CA -0.646 52.428 53.050 0.039 0.000 0.792 2 N CB 2.683 41.167 38.487 -0.004 0.000 1.425 2 N HN 0.514 nan 8.380 nan 0.000 0.478 3 L N 0.955 122.192 121.223 0.022 0.000 2.331 3 L HA 0.455 4.795 4.340 0.001 0.000 0.268 3 L C 0.197 177.005 176.870 -0.102 0.000 1.015 3 L CA -1.070 53.725 54.840 -0.074 0.000 0.807 3 L CB 0.965 42.971 42.059 -0.088 0.000 1.293 3 L HN 0.321 nan 8.230 nan 0.000 0.451 4 Q N 0.778 120.467 119.800 -0.185 0.000 2.373 4 Q HA -0.019 4.321 4.340 0.001 0.000 0.255 4 Q C 0.716 176.577 176.000 -0.233 0.000 0.980 4 Q CA 0.209 55.913 55.803 -0.165 0.000 0.882 4 Q CB 1.025 29.686 28.738 -0.127 0.000 1.249 4 Q HN 0.590 nan 8.270 nan 0.000 0.438 5 E N 2.102 122.240 120.200 -0.103 0.000 2.114 5 E HA -0.280 4.070 4.350 0.001 0.000 0.199 5 E C 1.437 177.914 176.600 -0.205 0.000 1.008 5 E CA 1.970 58.299 56.400 -0.117 0.000 0.810 5 E CB -0.126 29.538 29.700 -0.060 0.000 0.739 5 E HN 0.709 nan 8.360 nan 0.000 0.456 6 Y N 0.154 120.331 120.300 -0.204 0.000 2.352 6 Y HA -0.066 4.484 4.550 0.001 0.000 0.292 6 Y C 1.893 177.736 175.900 -0.096 0.000 1.136 6 Y CA 1.192 59.104 58.100 -0.313 0.000 1.227 6 Y CB -0.532 37.836 38.460 -0.153 0.000 0.991 6 Y HN 0.037 nan 8.280 nan 0.000 0.545 7 Q N 0.771 120.109 119.800 -0.769 0.000 2.137 7 Q HA -0.072 4.268 4.340 0.001 0.000 0.198 7 Q C 2.384 178.276 176.000 -0.180 0.000 0.960 7 Q CA 1.498 57.024 55.803 -0.462 0.000 0.847 7 Q CB -0.208 28.209 28.738 -0.535 0.000 0.915 7 Q HN 0.672 nan 8.270 nan 0.000 0.448 8 S N 0.664 116.271 115.700 -0.156 0.000 2.489 8 S HA 0.001 4.472 4.470 0.001 0.000 0.228 8 S C 1.705 176.286 174.600 -0.031 0.000 0.995 8 S CA 0.428 58.600 58.200 -0.047 0.000 0.934 8 S CB 0.039 63.218 63.200 -0.035 0.000 0.771 8 S HN 0.193 nan 8.310 nan 0.000 0.522 9 K N 1.089 121.454 120.400 -0.059 0.000 2.076 9 K HA 0.095 4.416 4.320 0.001 0.000 0.204 9 K C 2.180 178.857 176.600 0.129 0.000 1.051 9 K CA 0.481 56.771 56.287 0.004 0.000 0.949 9 K CB -0.178 32.262 32.500 -0.100 0.000 0.726 9 K HN 0.127 nan 8.250 nan 0.000 0.443 10 K N 1.778 122.288 120.400 0.182 0.000 2.000 10 K HA -0.190 4.131 4.320 0.001 0.000 0.218 10 K C 2.168 178.825 176.600 0.095 0.000 1.053 10 K CA 1.407 57.813 56.287 0.199 0.000 0.946 10 K CB -0.692 31.910 32.500 0.170 0.000 0.723 10 K HN 0.036 nan 8.250 nan 0.000 0.446 11 L N 1.079 122.336 121.223 0.057 0.000 2.013 11 L HA -0.202 4.138 4.340 0.001 0.000 0.212 11 L C 2.513 179.408 176.870 0.043 0.000 1.073 11 L CA 1.847 56.713 54.840 0.043 0.000 0.753 11 L CB -0.333 41.755 42.059 0.048 0.000 0.890 11 L HN 0.274 nan 8.230 nan 0.000 0.432 12 M N -2.196 117.427 119.600 0.040 0.000 2.159 12 M HA -0.201 4.279 4.480 0.001 0.000 0.263 12 M C 2.490 178.809 176.300 0.031 0.000 1.063 12 M CA 1.750 57.065 55.300 0.026 0.000 1.110 12 M CB -0.453 32.153 32.600 0.010 0.000 1.374 12 M HN 0.286 nan 8.290 nan 0.000 0.411 13 S N 0.425 116.155 115.700 0.050 0.000 2.348 13 S HA -0.158 4.312 4.470 0.001 0.000 0.221 13 S C 1.305 175.920 174.600 0.025 0.000 1.033 13 S CA 1.472 59.697 58.200 0.042 0.000 1.010 13 S CB -0.349 62.889 63.200 0.063 0.000 0.891 13 S HN 0.411 nan 8.310 nan 0.000 0.442 14 D N 1.383 121.801 120.400 0.029 0.000 2.392 14 D HA 0.010 4.650 4.640 0.001 0.000 0.228 14 D C 0.567 176.876 176.300 0.016 0.000 1.003 14 D CA 0.539 54.550 54.000 0.018 0.000 0.917 14 D CB -0.339 40.472 40.800 0.019 0.000 0.890 14 D HN 0.443 nan 8.370 nan 0.000 0.532 15 N N -0.244 118.467 118.700 0.018 0.000 2.401 15 N HA 0.176 4.916 4.740 0.001 0.000 0.264 15 N C 0.705 176.224 175.510 0.016 0.000 1.238 15 N CA 0.069 53.129 53.050 0.018 0.000 0.889 15 N CB 1.524 40.024 38.487 0.022 0.000 1.196 15 N HN 0.065 nan 8.380 nan 0.000 0.511 16 G N 0.618 109.424 108.800 0.011 0.000 2.160 16 G HA2 -0.260 3.700 3.960 0.001 0.000 0.251 16 G HA3 -0.260 3.700 3.960 0.001 0.000 0.251 16 G C -0.008 174.895 174.900 0.004 0.000 1.008 16 G CA 0.216 45.320 45.100 0.006 0.000 0.724 16 G HN 0.190 nan 8.290 nan 0.000 0.514 17 V N -0.270 119.648 119.914 0.006 0.000 2.472 17 V HA 0.481 4.601 4.120 0.001 0.000 0.290 17 V C 0.533 176.624 176.094 -0.004 0.000 1.037 17 V CA -0.984 61.319 62.300 0.004 0.000 0.908 17 V CB 1.712 33.536 31.823 0.002 0.000 0.985 17 V HN 0.332 nan 8.190 nan 0.000 0.454 18 K N 3.789 124.176 120.400 -0.021 0.000 2.312 18 K HA 0.572 4.892 4.320 0.001 0.000 0.287 18 K C -0.317 176.243 176.600 -0.066 0.000 1.062 18 K CA -0.230 56.030 56.287 -0.044 0.000 0.934 18 K CB 1.176 33.631 32.500 -0.075 0.000 1.027 18 K HN 0.656 nan 8.250 nan 0.000 0.478 19 V N -0.579 119.321 119.914 -0.024 0.000 3.156 19 V HA 0.363 4.484 4.120 0.001 0.000 0.311 19 V C -0.504 175.621 176.094 0.052 0.000 1.208 19 V CA -1.437 60.860 62.300 -0.005 0.000 1.063 19 V CB 1.495 33.354 31.823 0.060 0.000 1.098 19 V HN 0.665 nan 8.190 nan 0.000 0.452 20 Q N 0.536 120.405 119.800 0.115 0.000 2.392 20 Q HA 0.365 4.705 4.340 0.001 0.000 0.262 20 Q C -0.335 175.781 176.000 0.194 0.000 1.003 20 Q CA -0.193 55.707 55.803 0.161 0.000 0.888 20 Q CB 0.720 29.581 28.738 0.205 0.000 1.260 20 Q HN 0.563 nan 8.270 nan 0.000 0.435 21 R N 1.566 122.118 120.500 0.086 0.000 2.643 21 R HA 0.345 4.685 4.340 0.001 0.000 0.270 21 R C -0.455 175.832 176.300 -0.021 0.000 1.061 21 R CA 0.212 56.270 56.100 -0.069 0.000 1.107 21 R CB 0.206 30.451 30.300 -0.092 0.000 0.999 21 R HN 0.509 nan 8.270 nan 0.000 0.460 22 F N -0.722 119.032 119.950 -0.326 0.000 2.741 22 F HA 0.608 5.135 4.527 0.001 0.000 0.311 22 F C -1.900 173.559 175.800 -0.568 0.000 1.149 22 F CA -1.698 56.132 58.000 -0.283 0.000 0.930 22 F CB 1.045 40.002 39.000 -0.071 0.000 1.312 22 F HN 0.212 nan 8.300 nan 0.000 0.450 23 F N 1.262 121.367 119.950 0.258 0.000 2.576 23 F HA 0.748 5.276 4.527 0.001 0.000 0.313 23 F C -0.579 175.356 175.800 0.225 0.000 1.078 23 F CA -1.265 56.819 58.000 0.141 0.000 0.921 23 F CB 2.330 41.358 39.000 0.047 0.000 1.232 23 F HN 0.470 nan 8.300 nan 0.000 0.459 24 V N 2.006 122.108 119.914 0.315 0.000 2.547 24 V HA 0.885 5.005 4.120 0.001 0.000 0.299 24 V C -0.358 175.755 176.094 0.033 0.000 1.040 24 V CA -0.781 61.559 62.300 0.068 0.000 0.913 24 V CB 1.452 33.158 31.823 -0.195 0.000 0.992 24 V HN 0.894 nan 8.190 nan 0.000 0.449 25 A N 2.016 124.826 122.820 -0.017 0.000 2.422 25 A HA 0.664 4.985 4.320 0.001 0.000 0.302 25 A C -0.014 177.556 177.584 -0.023 0.000 1.041 25 A CA -0.574 51.459 52.037 -0.006 0.000 0.708 25 A CB 1.273 20.285 19.000 0.019 0.000 1.257 25 A HN 0.807 nan 8.150 nan 0.000 0.414 26 D N 0.855 121.245 120.400 -0.018 0.000 2.366 26 D HA 0.054 4.695 4.640 0.001 0.000 0.205 26 D C 0.806 177.106 176.300 0.000 0.000 1.022 26 D CA 1.358 55.352 54.000 -0.010 0.000 0.868 26 D CB 0.548 41.342 40.800 -0.010 0.000 0.953 26 D HN 0.682 nan 8.370 nan 0.000 0.514 27 T N -3.045 111.508 114.554 -0.002 0.000 2.916 27 T HA 0.605 4.956 4.350 0.001 0.000 0.292 27 T C 0.882 175.582 174.700 -0.001 0.000 1.064 27 T CA -0.496 61.604 62.100 -0.000 0.000 1.011 27 T CB 2.395 71.259 68.868 -0.006 0.000 1.152 27 T HN -0.141 nan 8.240 nan 0.000 0.510 28 A N 0.862 123.682 122.820 -0.001 0.000 2.119 28 A HA 0.076 4.396 4.320 0.001 0.000 0.217 28 A C 2.039 179.615 177.584 -0.015 0.000 1.153 28 A CA 1.331 53.363 52.037 -0.009 0.000 0.692 28 A CB -1.104 17.890 19.000 -0.011 0.000 0.799 28 A HN 0.843 nan 8.150 nan 0.000 0.458 29 N N -0.132 118.559 118.700 -0.015 0.000 2.336 29 N HA -0.051 4.689 4.740 0.001 0.000 0.177 29 N C 1.522 177.014 175.510 -0.029 0.000 1.018 29 N CA 1.330 54.367 53.050 -0.022 0.000 0.878 29 N CB -0.137 38.338 38.487 -0.020 0.000 0.997 29 N HN 0.554 nan 8.380 nan 0.000 0.433 30 E N -0.229 119.955 120.200 -0.027 0.000 2.152 30 E HA -0.041 4.310 4.350 0.001 0.000 0.192 30 E C 1.801 178.380 176.600 -0.035 0.000 0.983 30 E CA 0.885 57.262 56.400 -0.038 0.000 0.818 30 E CB -0.077 29.607 29.700 -0.028 0.000 0.758 30 E HN 0.451 nan 8.360 nan 0.000 0.467 31 A N 1.475 124.287 122.820 -0.013 0.000 1.855 31 A HA -0.167 4.154 4.320 0.001 0.000 0.215 31 A C 2.185 179.767 177.584 -0.004 0.000 1.191 31 A CA 1.172 53.213 52.037 0.007 0.000 0.613 31 A CB -0.634 18.373 19.000 0.012 0.000 0.829 31 A HN 0.261 nan 8.150 nan 0.000 0.442 32 L N -0.297 120.917 121.223 -0.016 0.000 2.042 32 L HA -0.123 4.217 4.340 0.001 0.000 0.210 32 L C 1.758 178.607 176.870 -0.034 0.000 1.076 32 L CA 2.463 57.291 54.840 -0.020 0.000 0.749 32 L CB -0.841 41.204 42.059 -0.023 0.000 0.893 32 L HN 0.314 nan 8.230 nan 0.000 0.432 33 E N -0.042 120.126 120.200 -0.053 0.000 2.418 33 E HA 0.025 4.375 4.350 0.001 0.000 0.197 33 E C 2.096 178.618 176.600 -0.132 0.000 1.026 33 E CA 0.900 57.252 56.400 -0.080 0.000 0.862 33 E CB -0.243 29.407 29.700 -0.084 0.000 0.799 33 E HN 0.672 nan 8.360 nan 0.000 0.518 34 A N 0.797 123.542 122.820 -0.124 0.000 1.935 34 A HA 0.149 4.469 4.320 0.001 0.000 0.214 34 A C 2.313 179.855 177.584 -0.070 0.000 1.178 34 A CA 1.172 53.091 52.037 -0.197 0.000 0.640 34 A CB -0.254 18.697 19.000 -0.081 0.000 0.825 34 A HN 0.228 nan 8.150 nan 0.000 0.447 35 A N 0.037 122.857 122.820 0.001 0.000 2.015 35 A HA -0.102 4.218 4.320 0.001 0.000 0.219 35 A C 2.068 179.664 177.584 0.020 0.000 1.163 35 A CA 1.671 53.734 52.037 0.043 0.000 0.646 35 A CB -0.299 18.723 19.000 0.037 0.000 0.806 35 A HN 0.526 nan 8.150 nan 0.000 0.448 36 K N -0.791 119.598 120.400 -0.019 0.000 2.044 36 K HA 0.016 4.337 4.320 0.001 0.000 0.204 36 K C 2.229 178.808 176.600 -0.034 0.000 1.049 36 K CA 0.856 57.129 56.287 -0.023 0.000 0.945 36 K CB -0.149 32.329 32.500 -0.038 0.000 0.724 36 K HN 0.299 nan 8.250 nan 0.000 0.440 37 R N 0.991 121.434 120.500 -0.095 0.000 2.152 37 R HA -0.048 4.292 4.340 0.001 0.000 0.232 37 R C 2.276 178.565 176.300 -0.018 0.000 1.117 37 R CA 0.777 56.795 56.100 -0.136 0.000 0.981 37 R CB -0.270 29.813 30.300 -0.361 0.000 0.870 37 R HN 0.179 nan 8.270 nan 0.000 0.451 38 L N 0.250 121.520 121.223 0.079 0.000 1.925 38 L HA -0.169 4.172 4.340 0.001 0.000 0.215 38 L C 0.343 177.288 176.870 0.124 0.000 1.082 38 L CA 1.220 56.201 54.840 0.234 0.000 0.764 38 L CB -0.302 41.900 42.059 0.238 0.000 0.887 38 L HN 0.313 nan 8.230 nan 0.000 0.432 39 N N -1.167 117.583 118.700 0.083 0.000 2.933 39 N HA -0.006 4.734 4.740 0.001 0.000 0.269 39 N C -1.040 174.504 175.510 0.057 0.000 1.154 39 N CA 0.694 53.777 53.050 0.054 0.000 0.662 39 N CB -0.840 37.673 38.487 0.044 0.000 1.049 39 N HN 0.560 nan 8.380 nan 0.000 0.549 40 A N 2.193 125.044 122.820 0.053 0.000 2.586 40 A HA 0.642 4.963 4.320 0.001 0.000 0.290 40 A C 0.707 178.315 177.584 0.040 0.000 1.086 40 A CA -0.213 51.854 52.037 0.049 0.000 0.665 40 A CB 0.660 19.698 19.000 0.062 0.000 1.279 40 A HN 0.289 nan 8.150 nan 0.000 0.423 41 K N -0.074 120.347 120.400 0.035 0.000 2.000 41 K HA -0.142 4.178 4.320 0.001 0.000 0.218 41 K C 0.767 177.384 176.600 0.029 0.000 1.053 41 K CA 2.192 58.496 56.287 0.028 0.000 0.946 41 K CB -0.004 32.510 32.500 0.023 0.000 0.723 41 K HN 0.690 nan 8.250 nan 0.000 0.446 42 E N -0.658 119.563 120.200 0.035 0.000 2.355 42 E HA 0.536 4.887 4.350 0.001 0.000 0.261 42 E C -1.261 175.371 176.600 0.053 0.000 0.943 42 E CA -0.668 55.755 56.400 0.037 0.000 0.806 42 E CB 1.650 31.366 29.700 0.027 0.000 1.286 42 E HN 0.026 nan 8.360 nan 0.000 0.424 43 I N 1.148 121.753 120.570 0.057 0.000 2.722 43 I HA 0.315 4.486 4.170 0.001 0.000 0.295 43 I C -1.151 175.013 176.117 0.078 0.000 1.161 43 I CA -1.046 60.300 61.300 0.076 0.000 1.032 43 I CB 2.162 40.210 38.000 0.079 0.000 1.244 43 I HN 0.184 nan 8.210 nan 0.000 0.421 44 V N 5.576 125.545 119.914 0.090 0.000 2.417 44 V HA 0.463 4.583 4.120 0.001 0.000 0.291 44 V C -0.583 175.573 176.094 0.105 0.000 1.024 44 V CA -0.653 61.699 62.300 0.087 0.000 0.861 44 V CB 1.776 33.643 31.823 0.074 0.000 0.985 44 V HN 0.445 nan 8.190 nan 0.000 0.436 45 L N 5.961 127.253 121.223 0.114 0.000 2.325 45 L HA 0.650 4.990 4.340 0.001 0.000 0.281 45 L C -0.487 176.462 176.870 0.132 0.000 1.004 45 L CA -0.164 54.750 54.840 0.124 0.000 0.823 45 L CB 1.252 43.386 42.059 0.125 0.000 1.236 45 L HN 0.642 nan 8.230 nan 0.000 0.415 46 K N 5.186 125.656 120.400 0.116 0.000 2.507 46 K HA 0.764 5.085 4.320 0.001 0.000 0.252 46 K C -0.576 176.106 176.600 0.138 0.000 0.943 46 K CA -0.747 55.608 56.287 0.113 0.000 0.808 46 K CB 1.875 34.416 32.500 0.069 0.000 1.142 46 K HN 0.723 nan 8.250 nan 0.000 0.426 47 A N 2.904 125.844 122.820 0.201 0.000 2.466 47 A HA 0.058 4.378 4.320 0.001 0.000 0.238 47 A C -0.192 177.487 177.584 0.158 0.000 1.074 47 A CA -0.023 52.158 52.037 0.239 0.000 0.774 47 A CB 0.221 19.488 19.000 0.445 0.000 1.015 47 A HN 0.598 nan 8.150 nan 0.000 0.498 48 Q N 1.030 120.921 119.800 0.151 0.000 2.400 48 Q HA 0.526 4.867 4.340 0.001 0.000 0.255 48 Q C -0.685 175.380 176.000 0.107 0.000 1.008 48 Q CA 0.073 55.956 55.803 0.134 0.000 0.841 48 Q CB 0.930 29.781 28.738 0.189 0.000 1.220 48 Q HN 0.706 nan 8.270 nan 0.000 0.474 49 I N -1.656 118.954 120.570 0.066 0.000 2.802 49 I HA 0.349 4.519 4.170 0.001 0.000 0.298 49 I C 0.231 176.358 176.117 0.017 0.000 1.176 49 I CA -0.932 60.390 61.300 0.037 0.000 1.025 49 I CB 1.587 39.591 38.000 0.008 0.000 1.243 49 I HN 0.317 nan 8.210 nan 0.000 0.424 50 L N 2.882 124.109 121.223 0.008 0.000 2.291 50 L HA 0.205 4.545 4.340 0.001 0.000 0.214 50 L C 1.572 178.435 176.870 -0.012 0.000 1.120 50 L CA 0.773 55.610 54.840 -0.005 0.000 0.799 50 L CB -0.502 41.553 42.059 -0.007 0.000 0.925 50 L HN 0.816 nan 8.230 nan 0.000 0.446 51 A N 0.694 123.505 122.820 -0.014 0.000 2.440 51 A HA 0.470 4.790 4.320 0.001 0.000 0.251 51 A C 0.787 178.358 177.584 -0.023 0.000 1.089 51 A CA 0.198 52.222 52.037 -0.021 0.000 0.779 51 A CB 0.046 19.030 19.000 -0.027 0.000 1.022 51 A HN 0.234 nan 8.150 nan 0.000 0.492 52 G N -0.069 108.718 108.800 -0.021 0.000 2.653 52 G HA2 0.515 4.476 3.960 0.001 0.000 0.265 52 G HA3 0.515 4.476 3.960 0.001 0.000 0.265 52 G C 1.120 176.005 174.900 -0.025 0.000 1.237 52 G CA 0.095 45.183 45.100 -0.019 0.000 0.946 52 G HN 2.211 nan 8.290 nan 0.000 0.522 53 G N -0.919 107.867 108.800 -0.024 0.000 2.232 53 G HA2 -0.271 3.689 3.960 0.001 0.000 0.226 53 G HA3 -0.271 3.689 3.960 0.001 0.000 0.226 53 G C 1.414 176.289 174.900 -0.041 0.000 0.996 53 G CA 0.801 45.882 45.100 -0.031 0.000 0.626 53 G HN 0.735 nan 8.290 nan 0.000 0.509 54 R N 0.607 121.082 120.500 -0.042 0.000 2.165 54 R HA -0.180 4.160 4.340 0.001 0.000 0.254 54 R C 2.886 179.160 176.300 -0.044 0.000 1.153 54 R CA 2.177 58.248 56.100 -0.047 0.000 0.971 54 R CB -0.781 29.509 30.300 -0.017 0.000 0.878 54 R HN 0.574 nan 8.270 nan 0.000 0.449 55 G N 2.204 110.978 108.800 -0.043 0.000 2.586 55 G HA2 -0.335 3.626 3.960 0.001 0.000 0.218 55 G HA3 -0.335 3.626 3.960 0.001 0.000 0.218 55 G C 1.119 175.987 174.900 -0.053 0.000 1.216 55 G CA 1.447 46.511 45.100 -0.061 0.000 0.786 55 G HN 0.478 nan 8.290 nan 0.000 0.583 56 K N 0.883 121.264 120.400 -0.033 0.000 2.404 56 K HA 0.342 4.662 4.320 0.001 0.000 0.194 56 K C 1.286 177.877 176.600 -0.015 0.000 1.023 56 K CA 0.218 56.494 56.287 -0.017 0.000 1.094 56 K CB 0.264 32.755 32.500 -0.015 0.000 0.841 56 K HN 0.277 nan 8.250 nan 0.000 0.523 57 G N 1.120 109.900 108.800 -0.034 0.000 2.684 57 G HA2 0.284 4.245 3.960 0.001 0.000 0.255 57 G HA3 0.284 4.245 3.960 0.001 0.000 0.255 57 G C -0.858 174.020 174.900 -0.036 0.000 1.219 57 G CA -0.502 44.562 45.100 -0.060 0.000 0.901 57 G HN 0.098 nan 8.290 nan 0.000 0.548 58 V N 0.004 119.877 119.914 -0.067 0.000 2.638 58 V HA 0.702 4.822 4.120 0.001 0.000 0.306 58 V C -0.941 175.126 176.094 -0.044 0.000 1.052 58 V CA -1.135 61.169 62.300 0.006 0.000 0.885 58 V CB 1.176 33.018 31.823 0.031 0.000 0.999 58 V HN 0.523 nan 8.190 nan 0.000 0.424 59 F N 3.505 123.479 119.950 0.041 0.000 2.375 59 F HA 0.393 4.921 4.527 0.001 0.000 0.313 59 F C 1.681 177.505 175.800 0.041 0.000 1.176 59 F CA 0.740 58.769 58.000 0.049 0.000 1.142 59 F CB 1.932 40.945 39.000 0.022 0.000 1.275 59 F HN 0.665 nan 8.300 nan 0.000 0.544 60 S N -1.788 114.117 115.700 0.341 0.000 2.605 60 S HA -0.008 4.462 4.470 0.001 0.000 0.217 60 S C 1.023 175.743 174.600 0.201 0.000 0.958 60 S CA 0.319 58.671 58.200 0.253 0.000 0.919 60 S CB -0.653 62.714 63.200 0.278 0.000 0.780 60 S HN 0.557 nan 8.310 nan 0.000 0.507 61 S N -0.267 115.407 115.700 -0.044 0.000 2.556 61 S HA 0.545 5.015 4.470 0.001 0.000 0.216 61 S C 1.604 176.080 174.600 -0.208 0.000 0.970 61 S CA 0.280 58.167 58.200 -0.523 0.000 0.912 61 S CB -0.142 62.388 63.200 -1.115 0.000 0.790 61 S HN 1.201 nan 8.310 nan 0.000 0.504 62 G N 0.894 109.669 108.800 -0.043 0.000 2.279 62 G HA2 -0.244 3.717 3.960 0.001 0.000 0.223 62 G HA3 -0.244 3.717 3.960 0.001 0.000 0.223 62 G C -0.032 174.881 174.900 0.021 0.000 1.015 62 G CA -0.127 44.969 45.100 -0.006 0.000 0.621 62 G HN 0.703 nan 8.290 nan 0.000 0.506 63 L N 2.620 123.841 121.223 -0.004 0.000 2.601 63 L HA 0.444 4.784 4.340 0.001 0.000 0.277 63 L C 0.378 177.366 176.870 0.196 0.000 1.219 63 L CA -0.129 54.730 54.840 0.033 0.000 0.915 63 L CB 0.178 42.169 42.059 -0.113 0.000 1.160 63 L HN 0.195 nan 8.230 nan 0.000 0.494 64 K N 4.880 125.375 120.400 0.158 0.000 2.172 64 K HA 0.676 4.997 4.320 0.001 0.000 0.276 64 K C 0.106 176.885 176.600 0.298 0.000 1.013 64 K CA 0.083 56.479 56.287 0.182 0.000 0.913 64 K CB 1.054 33.622 32.500 0.113 0.000 1.055 64 K HN 1.006 nan 8.250 nan 0.000 0.461 65 G N 0.752 109.709 108.800 0.260 0.000 3.190 65 G HA2 -0.112 3.848 3.960 0.001 0.000 0.686 65 G HA3 -0.112 3.848 3.960 0.001 0.000 0.686 65 G C 0.416 175.554 174.900 0.397 0.000 1.033 65 G CA -0.430 44.802 45.100 0.221 0.000 0.797 65 G HN 0.686 nan 8.290 nan 0.000 0.567 66 G N -0.485 108.401 108.800 0.143 0.000 3.126 66 G HA2 0.513 4.473 3.960 0.001 0.000 0.224 66 G HA3 0.513 4.473 3.960 0.001 0.000 0.224 66 G C 0.286 175.239 174.900 0.088 0.000 1.142 66 G CA 0.827 46.080 45.100 0.254 0.000 0.759 66 G HN 1.363 nan 8.290 nan 0.000 0.550 67 V N 1.365 121.140 119.914 -0.232 0.000 2.686 67 V HA 0.525 4.645 4.120 0.001 0.000 0.306 67 V C -1.257 174.458 176.094 -0.632 0.000 1.065 67 V CA -0.902 61.255 62.300 -0.239 0.000 0.894 67 V CB 2.043 33.788 31.823 -0.130 0.000 1.004 67 V HN 0.303 nan 8.190 nan 0.000 0.424 68 H N 4.788 123.891 119.070 0.055 0.000 2.974 68 H HA 0.556 5.112 4.556 0.001 0.000 0.366 68 H C -1.338 174.009 175.328 0.031 0.000 1.155 68 H CA -0.577 55.493 56.048 0.038 0.000 1.186 68 H CB 2.399 32.179 29.762 0.030 0.000 1.799 68 H HN 0.411 nan 8.280 nan 0.000 0.541 69 L N 1.923 123.222 121.223 0.125 0.000 2.305 69 L HA 0.535 4.875 4.340 0.001 0.000 0.284 69 L C 0.232 177.145 176.870 0.071 0.000 1.013 69 L CA -0.329 54.557 54.840 0.078 0.000 0.819 69 L CB 2.021 44.105 42.059 0.041 0.000 1.227 69 L HN 0.487 nan 8.230 nan 0.000 0.417 70 T N 1.139 115.729 114.554 0.059 0.000 3.097 70 T HA 0.233 4.583 4.350 0.001 0.000 0.332 70 T C 0.356 175.077 174.700 0.035 0.000 1.269 70 T CA -0.688 61.436 62.100 0.040 0.000 1.076 70 T CB 1.370 70.257 68.868 0.031 0.000 1.209 70 T HN 0.687 nan 8.240 nan 0.000 0.474 71 K N 1.649 122.065 120.400 0.026 0.000 2.432 71 K HA 0.072 4.393 4.320 0.001 0.000 0.196 71 K C 0.040 176.652 176.600 0.020 0.000 1.038 71 K CA 0.086 56.387 56.287 0.024 0.000 0.986 71 K CB 0.135 32.646 32.500 0.019 0.000 0.782 71 K HN 0.382 nan 8.250 nan 0.000 0.485 72 D N 1.600 122.009 120.400 0.015 0.000 2.412 72 D HA 0.157 4.798 4.640 0.001 0.000 0.224 72 D C -2.013 174.291 176.300 0.007 0.000 1.093 72 D CA -2.784 51.221 54.000 0.008 0.000 0.850 72 D CB 1.725 42.526 40.800 0.002 0.000 1.046 72 D HN -0.266 nan 8.370 nan 0.000 0.507 73 P HA -0.202 nan 4.420 nan 0.000 0.219 73 P C 0.789 178.086 177.300 -0.005 0.000 1.145 73 P CA 1.061 64.163 63.100 0.004 0.000 0.813 73 P CB 0.382 32.081 31.700 -0.001 0.000 0.771 74 E N -0.985 119.209 120.200 -0.009 0.000 2.033 74 E HA -0.067 4.283 4.350 0.001 0.000 0.189 74 E C 2.175 178.761 176.600 -0.024 0.000 0.979 74 E CA 0.844 57.233 56.400 -0.017 0.000 0.802 74 E CB -1.219 28.471 29.700 -0.017 0.000 0.763 74 E HN 0.089 nan 8.360 nan 0.000 0.449 75 V N 1.675 121.576 119.914 -0.022 0.000 2.380 75 V HA -0.259 3.861 4.120 0.001 0.000 0.251 75 V C 2.600 178.669 176.094 -0.042 0.000 1.063 75 V CA 1.476 63.755 62.300 -0.035 0.000 1.055 75 V CB -0.802 31.005 31.823 -0.025 0.000 0.657 75 V HN 0.031 nan 8.190 nan 0.000 0.455 76 V N 0.952 120.855 119.914 -0.019 0.000 2.219 76 V HA -0.285 3.835 4.120 0.001 0.000 0.248 76 V C 2.680 178.754 176.094 -0.032 0.000 1.053 76 V CA 2.536 64.829 62.300 -0.011 0.000 1.009 76 V CB -1.639 30.191 31.823 0.012 0.000 0.636 76 V HN 0.605 nan 8.190 nan 0.000 0.445 77 G N -1.375 107.407 108.800 -0.029 0.000 2.553 77 G HA2 -0.386 3.575 3.960 0.001 0.000 0.218 77 G HA3 -0.386 3.575 3.960 0.001 0.000 0.218 77 G C 1.485 176.353 174.900 -0.054 0.000 1.195 77 G CA 1.364 46.442 45.100 -0.036 0.000 0.779 77 G HN 0.528 nan 8.290 nan 0.000 0.577 78 Q N -0.243 119.520 119.800 -0.062 0.000 2.096 78 Q HA 0.027 4.367 4.340 0.001 0.000 0.204 78 Q C 2.689 178.617 176.000 -0.121 0.000 0.982 78 Q CA 1.137 56.891 55.803 -0.081 0.000 0.850 78 Q CB -0.312 28.381 28.738 -0.077 0.000 0.901 78 Q HN 0.527 nan 8.270 nan 0.000 0.422 79 L N -0.611 120.530 121.223 -0.137 0.000 2.056 79 L HA -0.171 4.169 4.340 0.001 0.000 0.207 79 L C 2.311 179.064 176.870 -0.196 0.000 1.078 79 L CA 0.908 55.624 54.840 -0.206 0.000 0.749 79 L CB -0.585 41.340 42.059 -0.223 0.000 0.901 79 L HN 0.254 nan 8.230 nan 0.000 0.433 80 A N 0.262 123.011 122.820 -0.118 0.000 1.851 80 A HA -0.290 4.030 4.320 0.001 0.000 0.216 80 A C 2.259 179.785 177.584 -0.097 0.000 1.195 80 A CA 2.101 54.084 52.037 -0.089 0.000 0.622 80 A CB -0.539 18.438 19.000 -0.038 0.000 0.831 80 A HN 0.276 nan 8.150 nan 0.000 0.444 81 K N -0.407 119.947 120.400 -0.076 0.000 2.127 81 K HA -0.256 4.065 4.320 0.001 0.000 0.212 81 K C 1.896 178.453 176.600 -0.073 0.000 1.050 81 K CA 2.171 58.431 56.287 -0.044 0.000 0.929 81 K CB -0.234 32.234 32.500 -0.053 0.000 0.715 81 K HN 0.668 nan 8.250 nan 0.000 0.457 82 Q N -0.790 118.872 119.800 -0.228 0.000 2.373 82 Q HA 0.072 4.412 4.340 0.001 0.000 0.206 82 Q C 1.285 176.956 176.000 -0.548 0.000 0.942 82 Q CA 0.337 55.872 55.803 -0.447 0.000 0.953 82 Q CB 0.335 28.796 28.738 -0.462 0.000 1.022 82 Q HN 0.424 nan 8.270 nan 0.000 0.502 83 M N -0.543 118.866 119.600 -0.318 0.000 2.971 83 M HA 0.155 4.635 4.480 0.001 0.000 0.238 83 M C 0.299 176.688 176.300 0.149 0.000 1.582 83 M CA -0.018 55.052 55.300 -0.384 0.000 1.223 83 M CB 0.731 33.056 32.600 -0.458 0.000 1.238 83 M HN 0.018 nan 8.290 nan 0.000 0.568 84 I N 1.951 122.588 120.570 0.111 0.000 2.752 84 I HA -0.010 4.160 4.170 0.001 0.000 0.289 84 I C 1.433 177.615 176.117 0.109 0.000 1.197 84 I CA 1.358 62.725 61.300 0.112 0.000 1.432 84 I CB -0.759 37.276 38.000 0.059 0.000 1.359 84 I HN 0.797 nan 8.210 nan 0.000 0.571 85 G N 5.341 114.149 108.800 0.014 0.000 2.336 85 G HA2 -0.285 3.676 3.960 0.001 0.000 0.233 85 G HA3 -0.285 3.676 3.960 0.001 0.000 0.233 85 G C 0.144 174.834 174.900 -0.350 0.000 1.053 85 G CA -0.218 44.763 45.100 -0.200 0.000 0.625 85 G HN 0.544 nan 8.290 nan 0.000 0.511 86 Y N 0.937 121.312 120.300 0.125 0.000 2.418 86 Y HA 0.664 5.214 4.550 0.001 0.000 0.327 86 Y C 0.783 176.817 175.900 0.224 0.000 1.309 86 Y CA -0.591 57.619 58.100 0.184 0.000 1.423 86 Y CB 0.529 39.135 38.460 0.243 0.000 1.423 86 Y HN 0.156 nan 8.280 nan 0.000 0.532 87 N N 0.479 119.385 118.700 0.342 0.000 2.361 87 N HA 0.453 5.194 4.740 0.001 0.000 0.302 87 N C -1.878 173.640 175.510 0.012 0.000 1.074 87 N CA -0.662 52.480 53.050 0.153 0.000 0.850 87 N CB 1.539 40.079 38.487 0.088 0.000 1.228 87 N HN 0.376 nan 8.380 nan 0.000 0.491 88 L N 1.410 122.525 121.223 -0.179 0.000 2.333 88 L HA 0.880 5.220 4.340 0.001 0.000 0.280 88 L C -0.916 175.818 176.870 -0.227 0.000 1.004 88 L CA -0.884 53.682 54.840 -0.457 0.000 0.820 88 L CB 0.971 42.566 42.059 -0.772 0.000 1.247 88 L HN 0.618 nan 8.230 nan 0.000 0.416 89 A N 3.101 125.807 122.820 -0.190 0.000 2.337 89 A HA 0.901 5.222 4.320 0.001 0.000 0.329 89 A C -0.246 177.277 177.584 -0.102 0.000 1.146 89 A CA 0.156 52.131 52.037 -0.103 0.000 0.800 89 A CB 1.065 20.032 19.000 -0.055 0.000 1.220 89 A HN 0.912 nan 8.150 nan 0.000 0.472 90 T N -1.228 113.282 114.554 -0.072 0.000 2.838 90 T HA 0.435 4.786 4.350 0.001 0.000 0.292 90 T C 0.284 174.961 174.700 -0.039 0.000 1.113 90 T CA -0.861 61.203 62.100 -0.060 0.000 1.008 90 T CB 1.141 69.971 68.868 -0.063 0.000 1.259 90 T HN 0.390 nan 8.240 nan 0.000 0.520 91 K N 0.307 120.688 120.400 -0.032 0.000 2.589 91 K HA -0.078 4.242 4.320 0.001 0.000 0.195 91 K C 1.052 177.637 176.600 -0.026 0.000 1.042 91 K CA 1.097 57.369 56.287 -0.025 0.000 0.940 91 K CB -0.143 32.343 32.500 -0.022 0.000 0.776 91 K HN 0.653 nan 8.250 nan 0.000 0.487 92 Q N -0.219 119.564 119.800 -0.029 0.000 2.140 92 Q HA 0.028 4.369 4.340 0.001 0.000 0.227 92 Q C 0.223 176.207 176.000 -0.027 0.000 0.798 92 Q CA -0.078 55.709 55.803 -0.028 0.000 0.987 92 Q CB 1.407 30.129 28.738 -0.027 0.000 1.161 92 Q HN 0.253 nan 8.270 nan 0.000 0.480 93 T N -2.286 112.251 114.554 -0.028 0.000 2.926 93 T HA 0.587 4.937 4.350 0.001 0.000 0.289 93 T C -2.707 171.983 174.700 -0.017 0.000 1.054 93 T CA -2.193 59.892 62.100 -0.024 0.000 1.015 93 T CB 1.687 70.536 68.868 -0.032 0.000 1.167 93 T HN -0.286 nan 8.240 nan 0.000 0.526 94 P HA 0.124 nan 4.420 nan 0.000 0.266 94 P C 0.762 178.060 177.300 -0.003 0.000 1.193 94 P CA -0.336 62.764 63.100 -0.001 0.000 0.770 94 P CB 0.481 32.186 31.700 0.007 0.000 0.836 95 K N 2.482 122.883 120.400 0.002 0.000 2.228 95 K HA -0.222 4.098 4.320 0.001 0.000 0.205 95 K C 0.916 177.519 176.600 0.005 0.000 1.045 95 K CA 1.617 57.906 56.287 0.003 0.000 0.931 95 K CB -0.298 32.207 32.500 0.009 0.000 0.727 95 K HN 0.458 nan 8.250 nan 0.000 0.458 96 E N 1.087 121.293 120.200 0.009 0.000 2.465 96 E HA 0.137 4.488 4.350 0.001 0.000 0.195 96 E C 0.743 177.347 176.600 0.008 0.000 1.028 96 E CA 0.231 56.641 56.400 0.015 0.000 0.899 96 E CB -0.252 29.463 29.700 0.024 0.000 1.032 96 E HN 0.394 nan 8.360 nan 0.000 0.468 97 G N 0.995 109.790 108.800 -0.007 0.000 2.915 97 G HA2 -0.285 3.675 3.960 0.001 0.000 0.291 97 G HA3 -0.285 3.675 3.960 0.001 0.000 0.291 97 G C -0.029 174.864 174.900 -0.011 0.000 1.445 97 G CA 0.021 45.107 45.100 -0.024 0.000 0.938 97 G HN 0.185 nan 8.290 nan 0.000 0.556 98 V N 1.153 121.053 119.914 -0.022 0.000 2.732 98 V HA 0.386 4.506 4.120 0.001 0.000 0.297 98 V C 1.092 177.196 176.094 0.016 0.000 1.060 98 V CA 0.154 62.453 62.300 -0.002 0.000 1.038 98 V CB 1.529 33.349 31.823 -0.005 0.000 1.003 98 V HN 0.928 nan 8.190 nan 0.000 0.481 99 K N 2.626 123.047 120.400 0.034 0.000 2.202 99 K HA 0.477 4.797 4.320 0.001 0.000 0.264 99 K C -1.143 175.508 176.600 0.084 0.000 1.010 99 K CA -0.399 55.923 56.287 0.059 0.000 0.940 99 K CB 1.264 33.785 32.500 0.035 0.000 0.983 99 K HN 0.454 nan 8.250 nan 0.000 0.475 100 V N 4.211 124.207 119.914 0.138 0.000 2.448 100 V HA 0.197 4.317 4.120 0.001 0.000 0.295 100 V C 0.039 176.207 176.094 0.123 0.000 1.025 100 V CA -0.725 61.674 62.300 0.164 0.000 0.859 100 V CB 1.517 33.524 31.823 0.307 0.000 0.988 100 V HN 0.885 nan 8.190 nan 0.000 0.431 101 N N 3.122 121.879 118.700 0.094 0.000 2.181 101 N HA 0.245 4.985 4.740 0.001 0.000 0.207 101 N C -0.078 175.460 175.510 0.047 0.000 1.182 101 N CA -0.006 53.081 53.050 0.062 0.000 0.893 101 N CB 1.319 39.835 38.487 0.049 0.000 1.032 101 N HN 0.570 nan 8.380 nan 0.000 0.513 102 K N 0.408 120.842 120.400 0.057 0.000 2.551 102 K HA 0.471 4.791 4.320 0.001 0.000 0.269 102 K C -1.071 175.555 176.600 0.044 0.000 0.949 102 K CA -0.723 55.571 56.287 0.013 0.000 0.849 102 K CB 3.192 35.652 32.500 -0.067 0.000 1.411 102 K HN -0.178 nan 8.250 nan 0.000 0.432 103 V N -1.536 118.394 119.914 0.026 0.000 3.046 103 V HA 0.679 4.799 4.120 0.001 0.000 0.316 103 V C -0.707 175.414 176.094 0.046 0.000 1.104 103 V CA -1.141 61.197 62.300 0.063 0.000 1.006 103 V CB 1.919 33.786 31.823 0.073 0.000 1.058 103 V HN 0.887 nan 8.190 nan 0.000 0.440 104 M N 2.764 122.411 119.600 0.078 0.000 2.227 104 M HA 0.718 5.198 4.480 0.001 0.000 0.335 104 M C -1.709 174.675 176.300 0.140 0.000 1.053 104 M CA -0.537 54.824 55.300 0.101 0.000 0.973 104 M CB 1.696 34.324 32.600 0.048 0.000 1.623 104 M HN 0.625 nan 8.290 nan 0.000 0.434 105 V N 5.013 125.051 119.914 0.206 0.000 2.284 105 V HA 0.742 4.862 4.120 0.001 0.000 0.274 105 V C -0.017 176.242 176.094 0.275 0.000 1.023 105 V CA -0.569 61.856 62.300 0.207 0.000 0.808 105 V CB 0.330 32.266 31.823 0.187 0.000 1.035 105 V HN 0.939 nan 8.190 nan 0.000 0.445 106 A N 3.815 126.768 122.820 0.222 0.000 2.322 106 A HA 0.844 5.164 4.320 0.001 0.000 0.327 106 A C -0.005 177.683 177.584 0.173 0.000 1.134 106 A CA -0.779 51.396 52.037 0.230 0.000 0.831 106 A CB 1.060 20.190 19.000 0.218 0.000 1.288 106 A HN 0.932 nan 8.150 nan 0.000 0.472 107 E N 1.344 121.638 120.200 0.156 0.000 2.180 107 E HA 0.546 4.896 4.350 0.001 0.000 0.283 107 E C 0.340 177.009 176.600 0.115 0.000 1.061 107 E CA -0.250 56.225 56.400 0.125 0.000 0.861 107 E CB 1.063 30.828 29.700 0.108 0.000 1.056 107 E HN 0.834 nan 8.360 nan 0.000 0.407 108 A N 4.638 127.511 122.820 0.090 0.000 2.454 108 A HA 0.344 4.664 4.320 0.001 0.000 0.256 108 A C -0.140 177.483 177.584 0.066 0.000 1.132 108 A CA -0.029 52.047 52.037 0.064 0.000 0.810 108 A CB 0.235 19.256 19.000 0.036 0.000 1.083 108 A HN 0.762 nan 8.150 nan 0.000 0.516 109 L N -1.089 120.146 121.223 0.020 0.000 2.582 109 L HA 0.287 4.627 4.340 0.001 0.000 0.257 109 L C -1.481 175.343 176.870 -0.077 0.000 0.974 109 L CA -0.890 53.968 54.840 0.030 0.000 0.851 109 L CB 2.242 44.403 42.059 0.169 0.000 1.424 109 L HN 0.683 nan 8.230 nan 0.000 0.412 110 D N 2.464 122.839 120.400 -0.041 0.000 2.308 110 D HA 0.371 5.012 4.640 0.001 0.000 0.251 110 D C -0.553 175.661 176.300 -0.144 0.000 1.127 110 D CA 0.098 54.051 54.000 -0.078 0.000 0.876 110 D CB 1.524 42.308 40.800 -0.026 0.000 1.176 110 D HN 0.130 nan 8.370 nan 0.000 0.446 111 I N 2.091 122.519 120.570 -0.236 0.000 2.307 111 I HA 0.069 4.240 4.170 0.001 0.000 0.289 111 I C 1.517 177.568 176.117 -0.110 0.000 1.021 111 I CA -0.127 60.988 61.300 -0.308 0.000 1.224 111 I CB 1.308 39.036 38.000 -0.453 0.000 1.376 111 I HN 0.145 nan 8.210 nan 0.000 0.470 112 S N 4.599 120.287 115.700 -0.021 0.000 2.325 112 S HA 0.043 4.513 4.470 0.001 0.000 0.213 112 S C 1.043 175.644 174.600 0.001 0.000 1.031 112 S CA 0.844 59.046 58.200 0.004 0.000 0.984 112 S CB -0.005 63.219 63.200 0.040 0.000 0.939 112 S HN 0.648 nan 8.310 nan 0.000 0.438 113 R N 1.512 122.033 120.500 0.035 0.000 2.562 113 R HA 0.322 4.663 4.340 0.001 0.000 0.298 113 R C -1.550 174.776 176.300 0.044 0.000 0.961 113 R CA -0.236 55.873 56.100 0.015 0.000 0.881 113 R CB 1.033 31.328 30.300 -0.009 0.000 1.159 113 R HN 0.199 nan 8.270 nan 0.000 0.450 114 E N 2.950 123.162 120.200 0.020 0.000 2.073 114 E HA 0.167 4.518 4.350 0.001 0.000 0.269 114 E C -0.646 175.996 176.600 0.071 0.000 0.917 114 E CA -0.439 56.002 56.400 0.068 0.000 0.757 114 E CB 1.863 31.589 29.700 0.043 0.000 1.111 114 E HN 0.684 nan 8.360 nan 0.000 0.410 115 T N -0.075 114.553 114.554 0.123 0.000 2.940 115 T HA 0.399 4.749 4.350 0.001 0.000 0.288 115 T C -0.904 173.942 174.700 0.243 0.000 1.045 115 T CA -0.728 61.450 62.100 0.130 0.000 1.018 115 T CB 1.100 69.997 68.868 0.048 0.000 1.151 115 T HN 0.341 nan 8.240 nan 0.000 0.529 116 Y N 1.067 121.425 120.300 0.097 0.000 2.331 116 Y HA 0.702 5.252 4.550 0.000 0.000 0.338 116 Y C -1.325 174.604 175.900 0.047 0.000 0.992 116 Y CA -1.475 56.670 58.100 0.075 0.000 1.121 116 Y CB 1.360 39.845 38.460 0.040 0.000 1.184 116 Y HN 0.796 nan 8.280 nan 0.000 0.469 117 L N 5.606 126.413 121.223 -0.693 0.000 2.493 117 L HA 0.939 5.279 4.340 0.001 0.000 0.265 117 L C -1.750 174.679 176.870 -0.735 0.000 0.954 117 L CA -0.403 54.109 54.840 -0.547 0.000 0.844 117 L CB 1.807 43.538 42.059 -0.546 0.000 1.302 117 L HN 0.737 nan 8.230 nan 0.000 0.405 118 A N 5.058 127.595 122.820 -0.472 0.000 2.572 118 A HA 0.914 5.234 4.320 0.001 0.000 0.295 118 A C -1.615 175.793 177.584 -0.293 0.000 1.072 118 A CA -0.486 51.325 52.037 -0.377 0.000 0.691 118 A CB 1.443 20.307 19.000 -0.228 0.000 1.291 118 A HN 0.619 nan 8.150 nan 0.000 0.404 119 I N 1.693 122.034 120.570 -0.383 0.000 2.533 119 I HA 0.686 4.856 4.170 0.001 0.000 0.290 119 I C -0.466 175.233 176.117 -0.695 0.000 1.056 119 I CA -0.614 60.343 61.300 -0.572 0.000 1.057 119 I CB 1.853 39.338 38.000 -0.859 0.000 1.240 119 I HN 0.856 nan 8.210 nan 0.000 0.423 120 L N 2.000 122.928 121.223 -0.492 0.000 2.669 120 L HA 0.683 5.024 4.340 0.001 0.000 0.255 120 L C -1.553 175.361 176.870 0.073 0.000 1.123 120 L CA -1.129 53.634 54.840 -0.129 0.000 0.941 120 L CB 2.020 44.069 42.059 -0.017 0.000 1.552 120 L HN 0.317 nan 8.230 nan 0.000 0.394 121 M N 1.818 121.536 119.600 0.197 0.000 2.113 121 M HA 0.336 4.816 4.480 0.001 0.000 0.352 121 M C -1.066 175.282 176.300 0.080 0.000 1.170 121 M CA 0.084 55.479 55.300 0.157 0.000 1.053 121 M CB 0.382 33.069 32.600 0.146 0.000 1.601 121 M HN 0.595 nan 8.290 nan 0.000 0.459 122 D N 1.818 122.254 120.400 0.060 0.000 2.225 122 D HA 0.219 4.860 4.640 0.001 0.000 0.248 122 D C 0.905 177.225 176.300 0.033 0.000 1.096 122 D CA -0.211 53.812 54.000 0.038 0.000 0.863 122 D CB 1.185 42.001 40.800 0.026 0.000 1.156 122 D HN 0.467 nan 8.370 nan 0.000 0.450 123 R N 1.712 122.227 120.500 0.024 0.000 2.377 123 R HA -0.068 4.272 4.340 0.001 0.000 0.207 123 R C 1.059 177.368 176.300 0.015 0.000 1.075 123 R CA 0.753 56.864 56.100 0.019 0.000 1.035 123 R CB 0.018 30.326 30.300 0.013 0.000 0.857 123 R HN 0.346 nan 8.270 nan 0.000 0.475 124 S N -1.754 113.954 115.700 0.015 0.000 2.649 124 S HA 0.025 4.496 4.470 0.001 0.000 0.246 124 S C 1.413 176.022 174.600 0.015 0.000 1.057 124 S CA -0.441 57.766 58.200 0.011 0.000 1.051 124 S CB 0.361 63.564 63.200 0.006 0.000 1.018 124 S HN 0.391 nan 8.310 nan 0.000 0.569 125 C N 1.244 120.556 119.300 0.021 0.000 2.558 125 C HA 0.458 4.918 4.460 0.001 0.000 0.288 125 C C 0.832 175.841 174.990 0.031 0.000 1.338 125 C CA -0.207 58.826 59.018 0.025 0.000 1.760 125 C CB -1.923 25.834 27.740 0.028 0.000 2.159 125 C HN 0.847 nan 8.230 nan 0.000 0.518 126 N N 0.184 118.906 118.700 0.036 0.000 2.497 126 N HA 0.195 4.936 4.740 0.001 0.000 0.289 126 N C -0.363 175.179 175.510 0.053 0.000 1.565 126 N CA 1.148 54.222 53.050 0.041 0.000 0.887 126 N CB -0.820 37.687 38.487 0.033 0.000 0.952 126 N HN 1.269 nan 8.380 nan 0.000 0.465 127 G N 1.740 110.583 108.800 0.072 0.000 2.576 127 G HA2 -0.023 3.938 3.960 0.001 0.000 0.686 127 G HA3 -0.023 3.938 3.960 0.001 0.000 0.686 127 G C -2.886 172.090 174.900 0.125 0.000 1.242 127 G CA -0.577 44.582 45.100 0.098 0.000 0.819 127 G HN 0.536 nan 8.290 nan 0.000 0.655 128 P HA 0.397 nan 4.420 nan 0.000 0.271 128 P C -0.125 177.249 177.300 0.123 0.000 1.233 128 P CA -0.142 63.095 63.100 0.229 0.000 0.795 128 P CB 0.656 32.627 31.700 0.451 0.000 0.936 129 V N 0.691 120.636 119.914 0.050 0.000 2.924 129 V HA 0.206 4.326 4.120 0.001 0.000 0.300 129 V C -0.918 175.152 176.094 -0.040 0.000 1.227 129 V CA -0.634 61.674 62.300 0.013 0.000 0.954 129 V CB 1.959 33.788 31.823 0.010 0.000 1.055 129 V HN 0.211 nan 8.190 nan 0.000 0.429 130 L N 4.167 125.377 121.223 -0.020 0.000 2.282 130 L HA 0.702 5.042 4.340 0.001 0.000 0.288 130 L C -0.177 176.694 176.870 0.002 0.000 1.033 130 L CA -0.220 54.593 54.840 -0.043 0.000 0.807 130 L CB 1.667 43.708 42.059 -0.030 0.000 1.209 130 L HN 0.490 nan 8.230 nan 0.000 0.423 131 V N 2.625 122.544 119.914 0.008 0.000 2.407 131 V HA 0.893 5.014 4.120 0.001 0.000 0.291 131 V C 0.272 176.471 176.094 0.175 0.000 1.018 131 V CA -0.497 61.868 62.300 0.108 0.000 0.842 131 V CB 1.420 33.325 31.823 0.135 0.000 0.996 131 V HN 0.847 nan 8.190 nan 0.000 0.426 132 G N 2.293 111.222 108.800 0.215 0.000 2.719 132 G HA2 0.635 4.596 3.960 0.001 0.000 0.298 132 G HA3 0.635 4.596 3.960 0.001 0.000 0.298 132 G C -1.238 173.827 174.900 0.274 0.000 1.411 132 G CA -0.476 44.770 45.100 0.245 0.000 0.991 132 G HN 0.724 nan 8.290 nan 0.000 0.509 133 S N 1.525 117.400 115.700 0.291 0.000 2.526 133 S HA 0.744 5.214 4.470 0.001 0.000 0.293 133 S C -1.921 172.743 174.600 0.106 0.000 1.092 133 S CA -1.595 56.729 58.200 0.208 0.000 0.980 133 S CB 2.706 66.002 63.200 0.159 0.000 1.048 133 S HN 0.330 nan 8.310 nan 0.000 0.483 134 P HA -0.024 nan 4.420 nan 0.000 0.237 134 P C 0.133 177.425 177.300 -0.013 0.000 1.178 134 P CA 0.521 63.579 63.100 -0.071 0.000 0.766 134 P CB 0.020 31.648 31.700 -0.119 0.000 0.876 135 Q N 0.966 120.791 119.800 0.042 0.000 3.035 135 Q HA 0.360 4.700 4.340 0.001 0.000 0.354 135 Q C 0.409 176.451 176.000 0.069 0.000 1.247 135 Q CA -0.552 55.274 55.803 0.039 0.000 1.068 135 Q CB -0.257 28.498 28.738 0.029 0.000 1.424 135 Q HN 0.005 nan 8.270 nan 0.000 0.486 136 G N -0.716 108.145 108.800 0.102 0.000 2.611 136 G HA2 0.427 4.388 3.960 0.001 0.000 0.273 136 G HA3 0.427 4.388 3.960 0.001 0.000 0.273 136 G C 0.765 175.727 174.900 0.103 0.000 1.305 136 G CA 0.230 45.427 45.100 0.162 0.000 1.010 136 G HN 0.748 nan 8.290 nan 0.000 0.509 137 G N -2.534 106.338 108.800 0.121 0.000 2.345 137 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 137 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 137 G C 0.333 175.266 174.900 0.054 0.000 1.058 137 G CA 0.498 45.641 45.100 0.072 0.000 0.632 137 G HN 1.304 nan 8.290 nan 0.000 0.508 138 V N 1.458 121.397 119.914 0.042 0.000 2.975 138 V HA 0.586 4.706 4.120 0.001 0.000 0.318 138 V C 0.312 176.401 176.094 -0.007 0.000 1.077 138 V CA -0.136 62.171 62.300 0.011 0.000 1.000 138 V CB 1.738 33.555 31.823 -0.010 0.000 1.066 138 V HN 0.348 nan 8.190 nan 0.000 0.452 139 D N 1.535 121.920 120.400 -0.024 0.000 2.380 139 D HA -0.026 4.614 4.640 0.001 0.000 0.270 139 D C 1.113 177.340 176.300 -0.122 0.000 1.363 139 D CA 0.051 54.022 54.000 -0.048 0.000 1.057 139 D CB -0.009 40.771 40.800 -0.034 0.000 1.096 139 D HN 0.463 nan 8.370 nan 0.000 0.524 140 I N 3.738 124.162 120.570 -0.243 0.000 2.317 140 I HA -0.411 3.759 4.170 0.001 0.000 0.244 140 I C 1.605 177.574 176.117 -0.247 0.000 0.986 140 I CA 2.005 63.047 61.300 -0.431 0.000 1.286 140 I CB -0.092 37.457 38.000 -0.752 0.000 0.983 140 I HN 0.534 nan 8.210 nan 0.000 0.422 141 E N -0.502 119.601 120.200 -0.161 0.000 2.401 141 E HA -0.227 4.123 4.350 0.001 0.000 0.199 141 E C 1.943 178.491 176.600 -0.087 0.000 1.023 141 E CA 1.256 57.592 56.400 -0.107 0.000 0.859 141 E CB -0.119 29.536 29.700 -0.074 0.000 0.780 141 E HN 0.678 nan 8.360 nan 0.000 0.523 142 E N -0.343 119.804 120.200 -0.089 0.000 2.127 142 E HA -0.062 4.289 4.350 0.001 0.000 0.191 142 E C 2.050 178.610 176.600 -0.067 0.000 0.964 142 E CA 0.376 56.737 56.400 -0.065 0.000 0.832 142 E CB 0.360 30.029 29.700 -0.052 0.000 0.790 142 E HN 0.016 nan 8.360 nan 0.000 0.465 143 V N 1.848 121.709 119.914 -0.087 0.000 2.220 143 V HA -0.319 3.801 4.120 0.001 0.000 0.246 143 V C 2.441 178.493 176.094 -0.071 0.000 1.049 143 V CA 1.971 64.226 62.300 -0.074 0.000 1.003 143 V CB -1.091 30.676 31.823 -0.093 0.000 0.634 143 V HN 0.335 nan 8.190 nan 0.000 0.444 144 A N 0.136 122.900 122.820 -0.094 0.000 2.001 144 A HA -0.327 3.993 4.320 0.001 0.000 0.224 144 A C 2.346 179.894 177.584 -0.060 0.000 1.203 144 A CA 3.171 55.161 52.037 -0.079 0.000 0.667 144 A CB -0.930 18.016 19.000 -0.090 0.000 0.823 144 A HN 0.725 nan 8.150 nan 0.000 0.473 145 A N -1.567 121.220 122.820 -0.056 0.000 1.843 145 A HA 0.087 4.408 4.320 0.001 0.000 0.213 145 A C 2.430 179.991 177.584 -0.038 0.000 1.202 145 A CA 1.786 53.796 52.037 -0.044 0.000 0.607 145 A CB -0.776 18.199 19.000 -0.041 0.000 0.847 145 A HN 0.480 nan 8.150 nan 0.000 0.445 146 S N -0.114 115.564 115.700 -0.036 0.000 2.406 146 S HA 0.003 4.474 4.470 0.001 0.000 0.228 146 S C 0.764 175.347 174.600 -0.028 0.000 1.020 146 S CA 0.769 58.952 58.200 -0.029 0.000 0.965 146 S CB -0.081 63.103 63.200 -0.026 0.000 0.798 146 S HN 0.553 nan 8.310 nan 0.000 0.488 147 N N 0.514 119.196 118.700 -0.031 0.000 2.687 147 N HA 0.182 4.922 4.740 0.001 0.000 0.275 147 N C -2.465 173.023 175.510 -0.037 0.000 1.789 147 N CA -1.005 52.029 53.050 -0.027 0.000 0.806 147 N CB 1.401 39.880 38.487 -0.013 0.000 1.256 147 N HN 0.129 nan 8.380 nan 0.000 0.500 148 P HA -0.173 nan 4.420 nan 0.000 0.219 148 P C 0.586 177.829 177.300 -0.096 0.000 1.145 148 P CA 1.351 64.411 63.100 -0.066 0.000 0.813 148 P CB 0.565 32.228 31.700 -0.063 0.000 0.771 149 E N -0.582 119.562 120.200 -0.093 0.000 2.481 149 E HA 0.074 4.424 4.350 0.001 0.000 0.195 149 E C 1.669 178.176 176.600 -0.156 0.000 1.047 149 E CA 0.269 56.576 56.400 -0.156 0.000 0.867 149 E CB -0.364 29.268 29.700 -0.113 0.000 0.858 149 E HN 0.446 nan 8.360 nan 0.000 0.513 150 L N 0.521 121.735 121.223 -0.015 0.000 2.653 150 L HA 0.287 4.628 4.340 0.001 0.000 0.232 150 L C 0.527 177.546 176.870 0.248 0.000 1.169 150 L CA 0.033 54.980 54.840 0.179 0.000 0.951 150 L CB 0.015 42.147 42.059 0.122 0.000 1.181 150 L HN -0.116 nan 8.230 nan 0.000 0.460 151 I N 0.245 120.838 120.570 0.039 0.000 2.405 151 I HA 0.291 4.461 4.170 0.001 0.000 0.280 151 I C -0.700 175.434 176.117 0.028 0.000 1.027 151 I CA -0.418 60.945 61.300 0.106 0.000 1.161 151 I CB 0.898 38.899 38.000 0.002 0.000 1.300 151 I HN -0.113 nan 8.210 nan 0.000 0.463 152 F N 5.093 125.054 119.950 0.018 0.000 2.432 152 F HA 0.605 5.133 4.527 0.001 0.000 0.329 152 F C 0.320 176.130 175.800 0.018 0.000 1.076 152 F CA -0.829 57.180 58.000 0.015 0.000 1.018 152 F CB 1.192 40.202 39.000 0.017 0.000 1.201 152 F HN 0.217 nan 8.300 nan 0.000 0.489 153 K N 0.940 121.444 120.400 0.172 0.000 2.469 153 K HA 0.500 4.820 4.320 0.001 0.000 0.254 153 K C -1.310 175.338 176.600 0.080 0.000 0.939 153 K CA -0.983 55.363 56.287 0.098 0.000 0.812 153 K CB 2.543 35.072 32.500 0.049 0.000 1.301 153 K HN 0.419 nan 8.250 nan 0.000 0.433 154 E N 2.465 122.696 120.200 0.051 0.000 2.409 154 E HA 0.124 4.475 4.350 0.001 0.000 0.259 154 E C -1.294 175.315 176.600 0.015 0.000 0.932 154 E CA -0.694 55.724 56.400 0.031 0.000 0.809 154 E CB 1.963 31.676 29.700 0.021 0.000 1.341 154 E HN 0.403 nan 8.360 nan 0.000 0.405 155 Q N 1.786 121.596 119.800 0.016 0.000 2.364 155 Q HA 0.251 4.591 4.340 0.001 0.000 0.267 155 Q C -0.147 175.858 176.000 0.007 0.000 0.999 155 Q CA 0.300 56.114 55.803 0.019 0.000 0.886 155 Q CB 0.649 29.399 28.738 0.020 0.000 1.243 155 Q HN 0.415 nan 8.270 nan 0.000 0.415 156 I N 1.589 122.173 120.570 0.023 0.000 2.603 156 I HA 0.220 4.391 4.170 0.001 0.000 0.300 156 I C -0.353 175.785 176.117 0.034 0.000 1.017 156 I CA -0.603 60.691 61.300 -0.009 0.000 1.098 156 I CB 1.930 39.906 38.000 -0.039 0.000 1.279 156 I HN 0.605 nan 8.210 nan 0.000 0.437 157 D N 4.862 125.264 120.400 0.004 0.000 2.428 157 D HA 0.082 4.722 4.640 0.001 0.000 0.221 157 D C 1.196 177.538 176.300 0.070 0.000 1.123 157 D CA -0.391 53.629 54.000 0.034 0.000 0.869 157 D CB 1.049 41.856 40.800 0.012 0.000 1.032 157 D HN 0.429 nan 8.370 nan 0.000 0.506 158 I N 5.022 125.660 120.570 0.113 0.000 2.367 158 I HA -0.312 3.858 4.170 0.001 0.000 0.256 158 I C 1.553 177.731 176.117 0.102 0.000 1.132 158 I CA 1.402 62.788 61.300 0.143 0.000 1.397 158 I CB 0.094 38.163 38.000 0.116 0.000 1.074 158 I HN 0.513 nan 8.210 nan 0.000 0.435 159 I N -0.279 120.331 120.570 0.066 0.000 2.429 159 I HA -0.131 4.040 4.170 0.001 0.000 0.247 159 I C 2.336 178.479 176.117 0.042 0.000 1.099 159 I CA 1.073 62.403 61.300 0.050 0.000 1.422 159 I CB -1.145 36.876 38.000 0.035 0.000 1.112 159 I HN 0.324 nan 8.210 nan 0.000 0.430 160 E N 0.653 120.870 120.200 0.029 0.000 2.005 160 E HA -0.023 4.327 4.350 0.001 0.000 0.198 160 E C 0.827 177.430 176.600 0.005 0.000 1.010 160 E CA 1.309 57.715 56.400 0.010 0.000 0.825 160 E CB 0.007 29.704 29.700 -0.005 0.000 0.769 160 E HN 0.495 nan 8.360 nan 0.000 0.456 161 G N -0.420 108.371 108.800 -0.015 0.000 2.392 161 G HA2 -0.119 3.842 3.960 0.001 0.000 0.677 161 G HA3 -0.119 3.842 3.960 0.001 0.000 0.677 161 G C -0.892 173.882 174.900 -0.210 0.000 1.334 161 G CA -0.472 44.593 45.100 -0.058 0.000 0.961 161 G HN 0.433 nan 8.290 nan 0.000 0.616 162 I N 0.250 120.554 120.570 -0.442 0.000 2.648 162 I HA 0.441 4.612 4.170 0.001 0.000 0.284 162 I C 0.624 176.615 176.117 -0.211 0.000 1.153 162 I CA -0.183 60.842 61.300 -0.458 0.000 1.426 162 I CB 0.397 38.003 38.000 -0.658 0.000 1.381 162 I HN 0.617 nan 8.210 nan 0.000 0.571 163 K N 5.439 125.749 120.400 -0.150 0.000 2.156 163 K HA 0.145 4.466 4.320 0.001 0.000 0.271 163 K C 0.514 177.075 176.600 -0.066 0.000 0.995 163 K CA -0.461 55.775 56.287 -0.086 0.000 0.890 163 K CB 1.453 33.918 32.500 -0.058 0.000 1.073 163 K HN 0.660 nan 8.250 nan 0.000 0.454 164 D N 1.111 121.484 120.400 -0.046 0.000 2.170 164 D HA -0.239 4.401 4.640 0.001 0.000 0.193 164 D C 1.403 177.690 176.300 -0.021 0.000 1.004 164 D CA 2.433 56.415 54.000 -0.030 0.000 0.860 164 D CB 0.203 40.991 40.800 -0.020 0.000 0.931 164 D HN 0.658 nan 8.370 nan 0.000 0.448 165 S N -0.556 115.132 115.700 -0.020 0.000 2.402 165 S HA -0.192 4.279 4.470 0.001 0.000 0.229 165 S C 1.847 176.442 174.600 -0.009 0.000 1.021 165 S CA 0.704 58.898 58.200 -0.010 0.000 0.974 165 S CB -0.357 62.839 63.200 -0.008 0.000 0.800 165 S HN 0.358 nan 8.310 nan 0.000 0.484 166 Q N 1.468 121.255 119.800 -0.022 0.000 2.046 166 Q HA 0.102 4.442 4.340 0.001 0.000 0.200 166 Q C 2.648 178.640 176.000 -0.013 0.000 0.975 166 Q CA 1.304 57.095 55.803 -0.021 0.000 0.836 166 Q CB -0.556 28.153 28.738 -0.048 0.000 0.896 166 Q HN 0.692 nan 8.270 nan 0.000 0.428 167 A N 0.880 123.687 122.820 -0.022 0.000 1.940 167 A HA -0.235 4.085 4.320 0.001 0.000 0.219 167 A C 2.087 179.685 177.584 0.023 0.000 1.176 167 A CA 1.308 53.344 52.037 -0.002 0.000 0.631 167 A CB -0.371 18.624 19.000 -0.009 0.000 0.814 167 A HN 0.240 nan 8.150 nan 0.000 0.446 168 Q N -0.830 118.978 119.800 0.014 0.000 2.083 168 Q HA -0.127 4.213 4.340 0.001 0.000 0.198 168 Q C 2.275 178.289 176.000 0.024 0.000 0.969 168 Q CA 1.565 57.382 55.803 0.023 0.000 0.838 168 Q CB -0.332 28.414 28.738 0.013 0.000 0.900 168 Q HN 0.756 nan 8.270 nan 0.000 0.436 169 R N -0.163 120.346 120.500 0.016 0.000 2.081 169 R HA -0.162 4.178 4.340 0.001 0.000 0.235 169 R C 2.208 178.510 176.300 0.003 0.000 1.131 169 R CA 1.618 57.728 56.100 0.017 0.000 0.960 169 R CB -0.092 30.224 30.300 0.027 0.000 0.856 169 R HN 0.125 nan 8.270 nan 0.000 0.436 170 M N 0.245 119.852 119.600 0.011 0.000 2.073 170 M HA 0.028 4.508 4.480 0.001 0.000 0.259 170 M C 2.091 178.394 176.300 0.005 0.000 1.079 170 M CA 2.044 57.341 55.300 -0.005 0.000 1.131 170 M CB -0.740 31.873 32.600 0.022 0.000 1.316 170 M HN 0.171 nan 8.290 nan 0.000 0.415 171 A N -0.189 122.691 122.820 0.100 0.000 1.909 171 A HA -0.365 3.955 4.320 0.001 0.000 0.221 171 A C 2.140 179.795 177.584 0.119 0.000 1.223 171 A CA 2.715 54.894 52.037 0.236 0.000 0.658 171 A CB -1.447 17.680 19.000 0.211 0.000 0.831 171 A HN 0.742 nan 8.150 nan 0.000 0.462 172 E N -0.360 119.861 120.200 0.036 0.000 2.033 172 E HA -0.263 4.087 4.350 0.001 0.000 0.199 172 E C 1.823 178.335 176.600 -0.147 0.000 1.011 172 E CA 1.807 58.192 56.400 -0.026 0.000 0.815 172 E CB -0.284 29.406 29.700 -0.016 0.000 0.755 172 E HN 0.788 nan 8.360 nan 0.000 0.451 173 N N -0.146 118.396 118.700 -0.262 0.000 2.272 173 N HA -0.149 4.591 4.740 0.001 0.000 0.185 173 N C 1.598 176.759 175.510 -0.582 0.000 1.014 173 N CA 0.799 53.474 53.050 -0.624 0.000 0.870 173 N CB -0.052 37.753 38.487 -1.137 0.000 0.975 173 N HN 0.181 nan 8.380 nan 0.000 0.433 174 L N -0.914 120.091 121.223 -0.364 0.000 2.465 174 L HA 0.068 4.409 4.340 0.001 0.000 0.224 174 L C 1.464 178.051 176.870 -0.471 0.000 1.145 174 L CA 0.547 55.183 54.840 -0.340 0.000 0.834 174 L CB -0.147 41.792 42.059 -0.200 0.000 0.944 174 L HN 0.401 nan 8.230 nan 0.000 0.451 175 G N -1.178 107.386 108.800 -0.393 0.000 2.201 175 G HA2 -0.246 3.714 3.960 0.001 0.000 0.212 175 G HA3 -0.246 3.714 3.960 0.001 0.000 0.212 175 G C 0.078 174.794 174.900 -0.308 0.000 0.994 175 G CA -0.665 44.224 45.100 -0.350 0.000 0.644 175 G HN 0.076 nan 8.290 nan 0.000 0.508 176 F N 2.113 122.031 119.950 -0.054 0.000 2.533 176 F HA 0.544 5.071 4.527 0.000 0.000 0.378 176 F C 1.244 177.020 175.800 -0.041 0.000 1.070 176 F CA -0.448 57.520 58.000 -0.052 0.000 1.172 176 F CB 0.431 39.395 39.000 -0.059 0.000 1.085 176 F HN 0.020 nan 8.300 nan 0.000 0.552 177 L N 3.151 124.464 121.223 0.150 0.000 2.375 177 L HA 0.465 4.805 4.340 0.001 0.000 0.271 177 L C 1.557 178.465 176.870 0.064 0.000 1.107 177 L CA -0.174 54.711 54.840 0.075 0.000 0.806 177 L CB 0.471 42.557 42.059 0.047 0.000 1.146 177 L HN 0.850 nan 8.230 nan 0.000 0.447 178 G N 2.971 111.795 108.800 0.039 0.000 2.928 178 G HA2 -0.348 3.612 3.960 0.001 0.000 0.329 178 G HA3 -0.348 3.612 3.960 0.001 0.000 0.329 178 G C -0.671 174.237 174.900 0.014 0.000 1.006 178 G CA 0.992 46.106 45.100 0.024 0.000 0.883 178 G HN 0.672 nan 8.290 nan 0.000 0.946 179 P HA -0.125 nan 4.420 nan 0.000 0.210 179 P C 2.361 179.640 177.300 -0.034 0.000 1.185 179 P CA 2.269 65.361 63.100 -0.014 0.000 0.924 179 P CB -0.422 31.270 31.700 -0.013 0.000 0.786 180 L N -0.633 120.568 121.223 -0.038 0.000 2.085 180 L HA -0.280 4.060 4.340 0.001 0.000 0.218 180 L C 3.157 179.930 176.870 -0.162 0.000 1.080 180 L CA 1.882 56.657 54.840 -0.109 0.000 0.776 180 L CB -1.260 40.772 42.059 -0.044 0.000 0.891 180 L HN 0.071 nan 8.230 nan 0.000 0.437 181 Q N -0.074 119.707 119.800 -0.032 0.000 2.029 181 Q HA -0.271 4.069 4.340 0.001 0.000 0.209 181 Q C 1.995 177.966 176.000 -0.048 0.000 0.999 181 Q CA 2.241 58.047 55.803 0.006 0.000 0.857 181 Q CB -0.251 28.518 28.738 0.052 0.000 0.926 181 Q HN 0.627 nan 8.270 nan 0.000 0.415 182 N N -0.029 118.645 118.700 -0.043 0.000 2.364 182 N HA -0.194 4.547 4.740 0.001 0.000 0.183 182 N C 1.691 177.159 175.510 -0.070 0.000 1.022 182 N CA 0.769 53.794 53.050 -0.042 0.000 0.883 182 N CB -0.068 38.401 38.487 -0.031 0.000 0.965 182 N HN 0.379 nan 8.380 nan 0.000 0.438 183 Q N 0.799 120.526 119.800 -0.123 0.000 2.250 183 Q HA 0.055 4.395 4.340 0.001 0.000 0.200 183 Q C 1.994 177.873 176.000 -0.201 0.000 0.941 183 Q CA 0.511 56.224 55.803 -0.150 0.000 0.872 183 Q CB 0.136 28.767 28.738 -0.179 0.000 0.965 183 Q HN 0.272 nan 8.270 nan 0.000 0.480 184 A N 1.359 123.983 122.820 -0.327 0.000 1.835 184 A HA -0.155 4.165 4.320 0.001 0.000 0.215 184 A C 2.344 179.921 177.584 -0.012 0.000 1.199 184 A CA 1.941 53.757 52.037 -0.369 0.000 0.615 184 A CB -1.285 17.364 19.000 -0.583 0.000 0.838 184 A HN 0.519 nan 8.150 nan 0.000 0.444 185 A N -0.360 122.464 122.820 0.006 0.000 1.927 185 A HA -0.309 4.011 4.320 0.001 0.000 0.220 185 A C 1.828 179.424 177.584 0.020 0.000 1.185 185 A CA 2.595 54.654 52.037 0.037 0.000 0.639 185 A CB -0.919 18.092 19.000 0.019 0.000 0.820 185 A HN 0.599 nan 8.150 nan 0.000 0.451 186 D N -1.702 118.696 120.400 -0.005 0.000 2.224 186 D HA -0.108 4.532 4.640 0.001 0.000 0.205 186 D C 2.145 178.455 176.300 0.016 0.000 0.965 186 D CA 0.990 54.990 54.000 -0.001 0.000 0.852 186 D CB -0.017 40.773 40.800 -0.016 0.000 0.947 186 D HN 0.331 nan 8.370 nan 0.000 0.494 187 Q N 0.032 119.852 119.800 0.034 0.000 2.046 187 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 187 Q C 2.505 178.534 176.000 0.049 0.000 0.975 187 Q CA 0.660 56.505 55.803 0.070 0.000 0.836 187 Q CB -0.309 28.529 28.738 0.166 0.000 0.896 187 Q HN 0.465 nan 8.270 nan 0.000 0.428 188 I N 0.987 121.591 120.570 0.057 0.000 2.118 188 I HA -0.354 3.816 4.170 0.001 0.000 0.241 188 I C 2.320 178.448 176.117 0.018 0.000 1.070 188 I CA 1.457 62.745 61.300 -0.019 0.000 1.327 188 I CB -0.297 37.710 38.000 0.011 0.000 1.034 188 I HN 0.215 nan 8.210 nan 0.000 0.405 189 K N 0.664 121.083 120.400 0.032 0.000 2.113 189 K HA -0.210 4.111 4.320 0.001 0.000 0.208 189 K C 2.071 178.727 176.600 0.095 0.000 1.047 189 K CA 1.360 57.680 56.287 0.055 0.000 0.928 189 K CB -0.160 32.355 32.500 0.025 0.000 0.716 189 K HN 0.374 nan 8.250 nan 0.000 0.446 190 K N 0.674 121.108 120.400 0.057 0.000 2.155 190 K HA -0.059 4.262 4.320 0.001 0.000 0.203 190 K C 2.219 178.850 176.600 0.052 0.000 1.052 190 K CA 0.800 57.119 56.287 0.053 0.000 0.948 190 K CB -0.087 32.431 32.500 0.029 0.000 0.728 190 K HN 0.105 nan 8.250 nan 0.000 0.448 191 L N -0.125 121.113 121.223 0.025 0.000 2.005 191 L HA -0.202 4.139 4.340 0.001 0.000 0.207 191 L C 2.531 179.428 176.870 0.045 0.000 1.072 191 L CA 1.321 56.156 54.840 -0.009 0.000 0.744 191 L CB -0.731 41.263 42.059 -0.108 0.000 0.895 191 L HN 0.087 nan 8.230 nan 0.000 0.433 192 Y N 1.425 121.707 120.300 -0.030 0.000 2.102 192 Y HA -0.357 4.193 4.550 0.000 0.000 0.280 192 Y C 2.498 178.487 175.900 0.148 0.000 1.178 192 Y CA 1.992 60.113 58.100 0.034 0.000 1.146 192 Y CB -0.403 38.053 38.460 -0.007 0.000 0.968 192 Y HN 0.252 nan 8.280 nan 0.000 0.504 193 N N 0.260 119.080 118.700 0.200 0.000 2.244 193 N HA -0.152 4.589 4.740 0.001 0.000 0.183 193 N C 1.870 177.390 175.510 0.016 0.000 1.016 193 N CA 1.327 54.444 53.050 0.111 0.000 0.866 193 N CB -0.462 38.112 38.487 0.146 0.000 0.980 193 N HN 0.430 nan 8.380 nan 0.000 0.430 194 L N 0.881 122.125 121.223 0.035 0.000 1.994 194 L HA -0.102 4.238 4.340 0.001 0.000 0.208 194 L C 2.142 179.018 176.870 0.011 0.000 1.071 194 L CA 1.442 56.297 54.840 0.025 0.000 0.745 194 L CB -1.147 40.930 42.059 0.030 0.000 0.892 194 L HN 0.000 nan 8.230 nan 0.000 0.431 195 F N 0.100 119.943 119.950 -0.177 0.000 2.065 195 F HA -0.267 4.260 4.527 0.000 0.000 0.298 195 F C 2.045 177.705 175.800 -0.234 0.000 1.112 195 F CA 2.264 60.123 58.000 -0.234 0.000 1.212 195 F CB -0.506 38.298 39.000 -0.327 0.000 0.975 195 F HN 0.104 nan 8.300 nan 0.000 0.476 196 L N 0.054 121.028 121.223 -0.416 0.000 2.156 196 L HA -0.158 4.182 4.340 0.001 0.000 0.208 196 L C 2.555 179.271 176.870 -0.258 0.000 1.095 196 L CA 1.387 55.957 54.840 -0.450 0.000 0.770 196 L CB -0.753 41.133 42.059 -0.288 0.000 0.914 196 L HN 0.173 nan 8.230 nan 0.000 0.439 197 K N 1.531 121.842 120.400 -0.148 0.000 2.057 197 K HA -0.156 4.164 4.320 0.001 0.000 0.206 197 K C 1.929 178.488 176.600 -0.068 0.000 1.050 197 K CA 1.451 57.691 56.287 -0.077 0.000 0.935 197 K CB -0.017 32.466 32.500 -0.028 0.000 0.715 197 K HN 0.472 nan 8.250 nan 0.000 0.439 198 I N -2.538 118.000 120.570 -0.054 0.000 3.793 198 I HA 0.088 4.258 4.170 0.001 0.000 0.315 198 I C -0.725 175.431 176.117 0.065 0.000 1.275 198 I CA 0.082 61.413 61.300 0.053 0.000 1.214 198 I CB 0.125 38.265 38.000 0.233 0.000 1.018 198 I HN 0.017 nan 8.210 nan 0.000 0.439 199 D N 2.306 122.627 120.400 -0.131 0.000 2.716 199 D HA -0.129 4.511 4.640 0.001 0.000 0.239 199 D C 0.325 176.564 176.300 -0.101 0.000 1.125 199 D CA 0.933 54.843 54.000 -0.149 0.000 0.681 199 D CB -0.698 40.066 40.800 -0.061 0.000 1.070 199 D HN 0.650 nan 8.370 nan 0.000 0.432 200 A N 0.123 122.746 122.820 -0.327 0.000 2.327 200 A HA 0.531 4.851 4.320 0.001 0.000 0.283 200 A C 1.591 179.040 177.584 -0.225 0.000 1.127 200 A CA 0.380 52.229 52.037 -0.313 0.000 0.810 200 A CB 0.789 19.613 19.000 -0.292 0.000 1.066 200 A HN 0.255 nan 8.150 nan 0.000 0.492 201 T N -0.648 113.859 114.554 -0.079 0.000 3.043 201 T HA 0.168 4.518 4.350 0.001 0.000 0.263 201 T C 0.532 175.337 174.700 0.174 0.000 1.094 201 T CA 1.053 63.172 62.100 0.033 0.000 1.127 201 T CB -0.127 68.752 68.868 0.018 0.000 0.905 201 T HN 0.748 nan 8.240 nan 0.000 0.490 202 Q N -0.202 119.664 119.800 0.111 0.000 2.352 202 Q HA 0.549 4.890 4.340 0.001 0.000 0.270 202 Q C -2.479 173.504 176.000 -0.030 0.000 1.006 202 Q CA -0.706 55.144 55.803 0.078 0.000 0.880 202 Q CB 2.614 31.342 28.738 -0.016 0.000 1.392 202 Q HN 0.126 nan 8.270 nan 0.000 0.401 203 V N 3.381 123.245 119.914 -0.084 0.000 2.376 203 V HA 0.390 4.511 4.120 0.001 0.000 0.287 203 V C -0.843 175.126 176.094 -0.208 0.000 1.015 203 V CA -0.448 61.767 62.300 -0.143 0.000 0.834 203 V CB 1.603 33.360 31.823 -0.110 0.000 1.001 203 V HN 0.739 nan 8.190 nan 0.000 0.428 204 E N 3.987 124.079 120.200 -0.180 0.000 2.171 204 E HA 0.675 5.025 4.350 0.001 0.000 0.271 204 E C -1.632 174.836 176.600 -0.221 0.000 0.916 204 E CA -0.498 55.776 56.400 -0.210 0.000 0.774 204 E CB 2.134 31.777 29.700 -0.096 0.000 1.128 204 E HN 0.436 nan 8.360 nan 0.000 0.403 205 V N 4.810 124.524 119.914 -0.334 0.000 2.407 205 V HA 0.425 4.546 4.120 0.001 0.000 0.291 205 V C -0.722 175.258 176.094 -0.190 0.000 1.018 205 V CA -0.786 61.377 62.300 -0.227 0.000 0.842 205 V CB 1.452 33.107 31.823 -0.281 0.000 0.996 205 V HN 0.660 nan 8.190 nan 0.000 0.426 206 N N 5.906 124.601 118.700 -0.008 0.000 2.752 206 N HA 0.396 5.137 4.740 0.001 0.000 0.268 206 N C -3.110 172.492 175.510 0.153 0.000 1.190 206 N CA -0.835 52.278 53.050 0.106 0.000 0.897 206 N CB 3.107 41.705 38.487 0.186 0.000 1.515 206 N HN 0.353 nan 8.380 nan 0.000 0.567 207 P HA 0.301 nan 4.420 nan 0.000 0.282 207 P C -1.147 176.400 177.300 0.412 0.000 1.249 207 P CA -0.389 62.885 63.100 0.291 0.000 0.806 207 P CB 0.859 32.717 31.700 0.264 0.000 0.984 208 F N 2.300 122.343 119.950 0.156 0.000 2.427 208 F HA 0.683 5.210 4.527 0.001 0.000 0.346 208 F C 0.081 176.037 175.800 0.260 0.000 1.120 208 F CA 0.106 58.168 58.000 0.104 0.000 1.033 208 F CB 1.213 40.234 39.000 0.036 0.000 1.126 208 F HN 0.592 nan 8.300 nan 0.000 0.462 209 G N 4.723 113.520 108.800 -0.006 0.000 2.664 209 G HA2 0.492 4.452 3.960 0.001 0.000 0.303 209 G HA3 0.492 4.452 3.960 0.001 0.000 0.303 209 G C -1.974 173.013 174.900 0.145 0.000 1.243 209 G CA -0.887 44.339 45.100 0.210 0.000 0.826 209 G HN 0.664 nan 8.290 nan 0.000 0.498 210 E N -0.594 119.787 120.200 0.301 0.000 2.266 210 E HA 0.601 4.951 4.350 0.001 0.000 0.268 210 E C -0.455 176.278 176.600 0.221 0.000 0.879 210 E CA -0.898 55.621 56.400 0.198 0.000 0.762 210 E CB 1.950 31.754 29.700 0.173 0.000 1.199 210 E HN 0.580 nan 8.360 nan 0.000 0.422 211 T N -0.894 113.767 114.554 0.179 0.000 2.874 211 T HA 0.261 4.612 4.350 0.001 0.000 0.281 211 T C -1.937 172.803 174.700 0.067 0.000 0.994 211 T CA -1.916 60.265 62.100 0.135 0.000 1.015 211 T CB 1.194 70.142 68.868 0.133 0.000 1.028 211 T HN 0.192 nan 8.240 nan 0.000 0.523 212 P HA 0.022 nan 4.420 nan 0.000 0.221 212 P C 0.784 178.099 177.300 0.024 0.000 1.150 212 P CA 0.676 63.793 63.100 0.028 0.000 0.800 212 P CB -0.051 31.659 31.700 0.017 0.000 0.787 213 E N -0.847 119.369 120.200 0.027 0.000 2.533 213 E HA 0.158 4.508 4.350 0.001 0.000 0.201 213 E C 1.354 177.959 176.600 0.008 0.000 1.097 213 E CA 0.789 57.199 56.400 0.017 0.000 0.887 213 E CB -1.127 28.586 29.700 0.021 0.000 0.855 213 E HN 0.181 nan 8.360 nan 0.000 0.540 214 G N 0.154 108.958 108.800 0.007 0.000 2.132 214 G HA2 -0.258 3.702 3.960 0.001 0.000 0.234 214 G HA3 -0.258 3.702 3.960 0.001 0.000 0.234 214 G C -0.081 174.793 174.900 -0.043 0.000 0.989 214 G CA -0.256 44.835 45.100 -0.014 0.000 0.676 214 G HN 0.141 nan 8.290 nan 0.000 0.522 215 Q N -0.526 119.252 119.800 -0.037 0.000 2.257 215 Q HA 0.620 4.960 4.340 0.001 0.000 0.262 215 Q C -0.124 175.788 176.000 -0.147 0.000 0.997 215 Q CA -0.730 55.023 55.803 -0.082 0.000 0.873 215 Q CB 2.589 31.296 28.738 -0.052 0.000 1.312 215 Q HN 0.208 nan 8.270 nan 0.000 0.450 216 V N 2.448 122.213 119.914 -0.249 0.000 2.333 216 V HA 0.306 4.426 4.120 0.001 0.000 0.274 216 V C -0.258 175.610 176.094 -0.377 0.000 1.028 216 V CA -0.412 61.636 62.300 -0.420 0.000 0.851 216 V CB 1.344 32.833 31.823 -0.557 0.000 1.000 216 V HN 0.447 nan 8.190 nan 0.000 0.456 217 V N 4.050 123.653 119.914 -0.519 0.000 2.680 217 V HA 0.365 4.485 4.120 0.001 0.000 0.309 217 V C -0.149 175.456 176.094 -0.815 0.000 1.052 217 V CA -0.673 61.200 62.300 -0.713 0.000 0.908 217 V CB 2.048 33.206 31.823 -1.108 0.000 1.001 217 V HN 0.859 nan 8.190 nan 0.000 0.431 218 C N 4.674 123.747 119.300 -0.379 0.000 2.168 218 C HA 0.391 4.851 4.460 0.001 0.000 0.333 218 C C 1.345 176.202 174.990 -0.222 0.000 1.106 218 C CA -0.471 58.480 59.018 -0.111 0.000 1.574 218 C CB -1.634 26.108 27.740 0.004 0.000 2.055 218 C HN 0.852 nan 8.230 nan 0.000 0.473 219 F N 0.372 120.378 119.950 0.093 0.000 2.293 219 F HA 0.080 4.607 4.527 0.001 0.000 0.297 219 F C 1.052 176.872 175.800 0.034 0.000 1.089 219 F CA 1.014 59.047 58.000 0.055 0.000 1.377 219 F CB -0.049 38.981 39.000 0.050 0.000 1.051 219 F HN 0.395 nan 8.300 nan 0.000 0.511 220 D N -1.108 119.411 120.400 0.199 0.000 2.732 220 D HA 0.687 5.328 4.640 0.001 0.000 0.229 220 D C -0.957 175.365 176.300 0.037 0.000 1.152 220 D CA -0.365 53.694 54.000 0.099 0.000 0.854 220 D CB 2.149 43.012 40.800 0.104 0.000 1.590 220 D HN -0.013 nan 8.370 nan 0.000 0.468 221 A N 1.249 124.066 122.820 -0.006 0.000 2.565 221 A HA 0.566 4.886 4.320 0.001 0.000 0.298 221 A C -1.255 176.293 177.584 -0.060 0.000 1.062 221 A CA -0.810 51.199 52.037 -0.047 0.000 0.723 221 A CB 1.187 20.146 19.000 -0.069 0.000 1.282 221 A HN 0.323 nan 8.150 nan 0.000 0.400 222 K N 0.943 121.299 120.400 -0.073 0.000 2.207 222 K HA 0.812 5.133 4.320 0.001 0.000 0.255 222 K C -1.194 175.328 176.600 -0.130 0.000 0.941 222 K CA -0.301 55.938 56.287 -0.081 0.000 0.825 222 K CB 2.053 34.521 32.500 -0.052 0.000 1.119 222 K HN 0.586 nan 8.250 nan 0.000 0.430 223 I N 2.877 123.342 120.570 -0.174 0.000 2.512 223 I HA 0.245 4.415 4.170 0.001 0.000 0.287 223 I C -1.177 174.687 176.117 -0.421 0.000 1.069 223 I CA -1.023 60.085 61.300 -0.320 0.000 1.056 223 I CB 1.874 39.624 38.000 -0.417 0.000 1.229 223 I HN 0.521 nan 8.210 nan 0.000 0.429 224 N N 6.385 124.848 118.700 -0.394 0.000 2.408 224 N HA 0.503 5.244 4.740 0.001 0.000 0.280 224 N C -1.101 174.153 175.510 -0.428 0.000 1.002 224 N CA -0.344 52.528 53.050 -0.296 0.000 0.907 224 N CB 1.301 39.715 38.487 -0.123 0.000 1.161 224 N HN 0.243 nan 8.380 nan 0.000 0.488 225 F N 0.016 119.932 119.950 -0.056 0.000 2.422 225 F HA 0.163 4.691 4.527 0.000 0.000 0.333 225 F C 1.054 176.880 175.800 0.043 0.000 1.095 225 F CA -0.993 56.986 58.000 -0.035 0.000 1.038 225 F CB 0.899 39.831 39.000 -0.114 0.000 1.156 225 F HN 0.292 nan 8.300 nan 0.000 0.483 226 D N 2.895 123.430 120.400 0.225 0.000 2.342 226 D HA -0.032 4.608 4.640 0.001 0.000 0.260 226 D C 0.790 177.218 176.300 0.213 0.000 1.278 226 D CA 0.174 54.263 54.000 0.148 0.000 0.910 226 D CB 0.370 41.198 40.800 0.048 0.000 1.079 226 D HN 0.440 nan 8.370 nan 0.000 0.496 227 D N 3.235 123.762 120.400 0.212 0.000 2.315 227 D HA -0.167 4.474 4.640 0.001 0.000 0.211 227 D C 1.044 177.346 176.300 0.002 0.000 0.977 227 D CA 0.654 54.767 54.000 0.189 0.000 0.894 227 D CB 0.241 41.136 40.800 0.159 0.000 0.910 227 D HN 0.445 nan 8.370 nan 0.000 0.490 228 N N 0.300 119.006 118.700 0.010 0.000 2.354 228 N HA -0.018 4.722 4.740 0.001 0.000 0.179 228 N C 1.470 176.929 175.510 -0.085 0.000 1.021 228 N CA 0.658 53.710 53.050 0.003 0.000 0.887 228 N CB -0.094 38.423 38.487 0.050 0.000 0.974 228 N HN 0.097 nan 8.380 nan 0.000 0.437 229 A N 0.725 123.420 122.820 -0.209 0.000 2.238 229 A HA -0.028 4.292 4.320 0.001 0.000 0.208 229 A C 1.929 179.095 177.584 -0.698 0.000 1.177 229 A CA 0.391 52.141 52.037 -0.479 0.000 0.804 229 A CB -0.407 18.434 19.000 -0.265 0.000 0.823 229 A HN 0.409 nan 8.150 nan 0.000 0.482 230 E N 0.556 120.312 120.200 -0.741 0.000 2.049 230 E HA -0.289 4.061 4.350 0.001 0.000 0.198 230 E C 1.589 177.782 176.600 -0.679 0.000 1.007 230 E CA 2.018 57.735 56.400 -1.138 0.000 0.809 230 E CB -0.560 28.303 29.700 -1.394 0.000 0.749 230 E HN 0.794 nan 8.360 nan 0.000 0.450 231 F N 1.702 121.474 119.950 -0.297 0.000 2.411 231 F HA -0.116 4.411 4.527 0.000 0.000 0.299 231 F C 1.748 177.471 175.800 -0.128 0.000 1.077 231 F CA 1.346 59.240 58.000 -0.176 0.000 1.439 231 F CB -0.484 38.442 39.000 -0.124 0.000 1.085 231 F HN 0.058 nan 8.300 nan 0.000 0.564 232 R N -0.281 119.734 120.500 -0.810 0.000 2.629 232 R HA 0.310 4.651 4.340 0.001 0.000 0.408 232 R C -0.118 176.013 176.300 -0.282 0.000 1.057 232 R CA -0.249 55.592 56.100 -0.432 0.000 1.119 232 R CB -0.076 29.915 30.300 -0.516 0.000 1.403 232 R HN 0.275 nan 8.270 nan 0.000 0.576 233 Q N 1.014 120.661 119.800 -0.255 0.000 2.275 233 Q HA 0.143 4.483 4.340 0.001 0.000 0.314 233 Q C 0.057 176.044 176.000 -0.023 0.000 0.851 233 Q CA -0.069 55.670 55.803 -0.107 0.000 1.083 233 Q CB 1.425 30.147 28.738 -0.027 0.000 1.341 233 Q HN 0.256 nan 8.270 nan 0.000 0.402 234 K N 0.602 120.967 120.400 -0.059 0.000 2.103 234 K HA -0.188 4.132 4.320 0.001 0.000 0.207 234 K C 0.838 177.444 176.600 0.010 0.000 1.048 234 K CA 1.678 57.955 56.287 -0.017 0.000 0.930 234 K CB 0.473 32.959 32.500 -0.023 0.000 0.716 234 K HN 0.134 nan 8.250 nan 0.000 0.444 235 D N 0.601 120.993 120.400 -0.015 0.000 2.078 235 D HA -0.163 4.477 4.640 0.001 0.000 0.193 235 D C 1.930 178.193 176.300 -0.062 0.000 0.990 235 D CA 1.230 55.212 54.000 -0.030 0.000 0.827 235 D CB -0.211 40.568 40.800 -0.035 0.000 0.975 235 D HN 0.234 nan 8.370 nan 0.000 0.451 236 I N 0.136 120.646 120.570 -0.100 0.000 2.099 236 I HA -0.282 3.888 4.170 0.001 0.000 0.239 236 I C 2.161 178.111 176.117 -0.278 0.000 1.066 236 I CA 0.958 62.097 61.300 -0.268 0.000 1.324 236 I CB -0.289 37.425 38.000 -0.478 0.000 1.037 236 I HN -0.098 nan 8.210 nan 0.000 0.401 237 F N 1.011 120.792 119.950 -0.281 0.000 2.408 237 F HA -0.149 4.378 4.527 0.001 0.000 0.300 237 F C 2.498 178.215 175.800 -0.139 0.000 1.090 237 F CA 0.940 58.813 58.000 -0.211 0.000 1.427 237 F CB -0.958 37.943 39.000 -0.164 0.000 1.070 237 F HN 0.026 nan 8.300 nan 0.000 0.549 238 A N 0.017 122.854 122.820 0.028 0.000 1.940 238 A HA -0.232 4.089 4.320 0.001 0.000 0.219 238 A C 2.201 179.765 177.584 -0.033 0.000 1.176 238 A CA 1.720 53.759 52.037 0.004 0.000 0.631 238 A CB -0.742 18.256 19.000 -0.003 0.000 0.814 238 A HN 0.373 nan 8.150 nan 0.000 0.446 239 M N -0.184 119.363 119.600 -0.088 0.000 2.549 239 M HA -0.048 4.433 4.480 0.001 0.000 0.260 239 M C 0.276 176.508 176.300 -0.114 0.000 1.076 239 M CA 0.417 55.656 55.300 -0.101 0.000 1.090 239 M CB -0.452 32.057 32.600 -0.152 0.000 1.418 239 M HN 0.256 nan 8.290 nan 0.000 0.486 240 D N 1.664 121.980 120.400 -0.140 0.000 2.342 240 D HA -0.046 4.594 4.640 0.001 0.000 0.260 240 D C 0.672 176.944 176.300 -0.047 0.000 1.278 240 D CA 0.260 54.184 54.000 -0.126 0.000 0.910 240 D CB 0.427 41.129 40.800 -0.162 0.000 1.079 240 D HN 0.052 nan 8.370 nan 0.000 0.496 241 D N 3.387 123.768 120.400 -0.031 0.000 2.116 241 D HA -0.203 4.437 4.640 0.001 0.000 0.193 241 D C 0.863 177.167 176.300 0.007 0.000 0.998 241 D CA 1.120 55.121 54.000 0.002 0.000 0.836 241 D CB 0.271 41.083 40.800 0.019 0.000 0.951 241 D HN 0.585 nan 8.370 nan 0.000 0.449 242 K N -1.530 118.873 120.400 0.004 0.000 3.547 242 K HA -0.212 4.108 4.320 0.001 0.000 0.309 242 K C 1.477 178.085 176.600 0.013 0.000 1.324 242 K CA 0.884 57.177 56.287 0.011 0.000 0.988 242 K CB -1.975 30.532 32.500 0.012 0.000 1.261 242 K HN 0.303 nan 8.250 nan 0.000 0.444 243 S N 0.386 116.096 115.700 0.017 0.000 2.368 243 S HA -0.157 4.313 4.470 0.001 0.000 0.225 243 S C 1.639 176.251 174.600 0.020 0.000 1.030 243 S CA 1.369 59.581 58.200 0.020 0.000 0.999 243 S CB -0.043 63.174 63.200 0.029 0.000 0.844 243 S HN 0.452 nan 8.310 nan 0.000 0.459 244 E N 1.362 121.574 120.200 0.021 0.000 2.299 244 E HA 0.085 4.435 4.350 0.001 0.000 0.193 244 E C -0.266 176.345 176.600 0.020 0.000 0.998 244 E CA -0.137 56.275 56.400 0.020 0.000 0.851 244 E CB -0.058 29.653 29.700 0.019 0.000 0.795 244 E HN 0.523 nan 8.360 nan 0.000 0.492 245 N N 2.249 120.961 118.700 0.021 0.000 2.441 245 N HA -0.063 4.677 4.740 0.001 0.000 0.251 245 N C 0.043 175.571 175.510 0.030 0.000 1.242 245 N CA 0.334 53.401 53.050 0.027 0.000 0.898 245 N CB 0.403 38.907 38.487 0.029 0.000 1.100 245 N HN 0.103 nan 8.380 nan 0.000 0.443 246 E N 2.022 122.247 120.200 0.043 0.000 2.413 246 E HA -0.004 4.346 4.350 0.001 0.000 0.263 246 E C -1.555 175.064 176.600 0.032 0.000 1.015 246 E CA -1.353 55.075 56.400 0.048 0.000 0.916 246 E CB 0.772 30.522 29.700 0.084 0.000 0.947 246 E HN 0.275 nan 8.360 nan 0.000 0.440 247 P HA -0.198 nan 4.420 nan 0.000 0.213 247 P C 1.330 178.597 177.300 -0.055 0.000 1.176 247 P CA 1.427 64.517 63.100 -0.015 0.000 0.919 247 P CB 0.059 31.750 31.700 -0.015 0.000 0.791 248 I N -0.668 119.839 120.570 -0.106 0.000 2.208 248 I HA -0.260 3.910 4.170 0.001 0.000 0.245 248 I C 2.427 178.392 176.117 -0.253 0.000 1.097 248 I CA 1.531 62.665 61.300 -0.278 0.000 1.363 248 I CB -0.652 37.026 38.000 -0.536 0.000 1.051 248 I HN 0.031 nan 8.210 nan 0.000 0.413 249 E N 0.695 120.862 120.200 -0.055 0.000 2.085 249 E HA -0.241 4.109 4.350 0.001 0.000 0.194 249 E C 1.944 178.565 176.600 0.036 0.000 0.994 249 E CA 1.227 57.691 56.400 0.107 0.000 0.801 249 E CB -0.177 29.622 29.700 0.166 0.000 0.743 249 E HN 0.501 nan 8.360 nan 0.000 0.453 250 N N 0.629 119.329 118.700 0.001 0.000 2.084 250 N HA -0.168 4.572 4.740 0.001 0.000 0.190 250 N C 1.831 177.309 175.510 -0.053 0.000 1.030 250 N CA 0.919 53.959 53.050 -0.016 0.000 0.849 250 N CB -0.180 38.297 38.487 -0.018 0.000 1.012 250 N HN 0.104 nan 8.380 nan 0.000 0.423 251 E N 1.219 121.380 120.200 -0.066 0.000 2.031 251 E HA -0.016 4.334 4.350 0.001 0.000 0.193 251 E C 1.839 178.396 176.600 -0.071 0.000 0.994 251 E CA 1.349 57.703 56.400 -0.077 0.000 0.800 251 E CB -0.570 29.105 29.700 -0.042 0.000 0.752 251 E HN 0.299 nan 8.360 nan 0.000 0.447 252 A N 0.668 123.474 122.820 -0.022 0.000 1.958 252 A HA -0.207 4.113 4.320 0.001 0.000 0.221 252 A C 2.377 179.990 177.584 0.049 0.000 1.178 252 A CA 2.435 54.504 52.037 0.054 0.000 0.642 252 A CB -0.954 18.072 19.000 0.045 0.000 0.816 252 A HN 0.346 nan 8.150 nan 0.000 0.453 253 A N -0.439 122.378 122.820 -0.005 0.000 2.015 253 A HA -0.096 4.224 4.320 0.001 0.000 0.219 253 A C 2.003 179.527 177.584 -0.100 0.000 1.163 253 A CA 1.540 53.569 52.037 -0.013 0.000 0.646 253 A CB -0.382 18.618 19.000 0.001 0.000 0.806 253 A HN 0.574 nan 8.150 nan 0.000 0.448 254 K N -1.275 118.961 120.400 -0.274 0.000 2.218 254 K HA -0.170 4.151 4.320 0.001 0.000 0.205 254 K C 0.083 176.414 176.600 -0.448 0.000 1.046 254 K CA 1.467 57.466 56.287 -0.480 0.000 0.933 254 K CB -0.280 31.707 32.500 -0.854 0.000 0.728 254 K HN 0.697 nan 8.250 nan 0.000 0.454 255 Y N 0.347 120.646 120.300 -0.003 0.000 2.756 255 Y HA 0.118 4.668 4.550 0.000 0.000 0.300 255 Y C 0.080 175.981 175.900 0.002 0.000 1.113 255 Y CA -0.872 57.226 58.100 -0.003 0.000 1.291 255 Y CB -0.242 38.207 38.460 -0.017 0.000 1.175 255 Y HN 0.086 nan 8.280 nan 0.000 0.534 256 D N -0.522 119.940 120.400 0.102 0.000 3.028 256 D HA -0.237 4.403 4.640 0.001 0.000 0.211 256 D C -0.333 176.018 176.300 0.085 0.000 1.136 256 D CA 0.795 54.842 54.000 0.078 0.000 0.987 256 D CB -0.797 40.046 40.800 0.071 0.000 1.128 256 D HN 0.353 nan 8.370 nan 0.000 0.406 257 L N -0.701 120.585 121.223 0.104 0.000 2.439 257 L HA 0.277 4.617 4.340 0.001 0.000 0.269 257 L C 0.720 177.659 176.870 0.114 0.000 1.179 257 L CA -0.029 54.864 54.840 0.089 0.000 0.828 257 L CB 0.728 42.834 42.059 0.079 0.000 1.106 257 L HN -0.060 nan 8.230 nan 0.000 0.467 258 K N 2.623 123.104 120.400 0.134 0.000 2.572 258 K HA 0.280 4.600 4.320 0.001 0.000 0.244 258 K C -1.362 175.416 176.600 0.298 0.000 0.965 258 K CA -0.389 56.023 56.287 0.210 0.000 0.943 258 K CB 0.531 33.171 32.500 0.233 0.000 1.154 258 K HN 0.315 nan 8.250 nan 0.000 0.447 259 Y N 4.429 124.823 120.300 0.158 0.000 2.420 259 Y HA 0.710 5.260 4.550 0.001 0.000 0.334 259 Y C -0.975 175.044 175.900 0.198 0.000 1.094 259 Y CA -1.077 57.128 58.100 0.176 0.000 1.126 259 Y CB 1.001 39.507 38.460 0.078 0.000 1.217 259 Y HN 0.521 nan 8.280 nan 0.000 0.462 260 I N 4.849 125.182 120.570 -0.394 0.000 2.611 260 I HA 0.332 4.502 4.170 0.001 0.000 0.287 260 I C -0.177 175.667 176.117 -0.455 0.000 1.184 260 I CA -0.830 60.315 61.300 -0.257 0.000 1.054 260 I CB 1.993 39.898 38.000 -0.158 0.000 1.257 260 I HN 0.861 nan 8.210 nan 0.000 0.435 261 G N 6.550 115.199 108.800 -0.251 0.000 2.415 261 G HA2 0.679 4.639 3.960 0.001 0.000 0.269 261 G HA3 0.679 4.639 3.960 0.001 0.000 0.269 261 G C -0.517 174.346 174.900 -0.061 0.000 1.209 261 G CA -0.246 44.779 45.100 -0.125 0.000 0.835 261 G HN 0.431 nan 8.290 nan 0.000 0.534 262 L N 0.567 121.768 121.223 -0.036 0.000 2.235 262 L HA 0.431 4.771 4.340 0.001 0.000 0.260 262 L C 0.397 177.276 176.870 0.015 0.000 1.025 262 L CA -1.079 53.749 54.840 -0.019 0.000 0.836 262 L CB 1.918 43.964 42.059 -0.021 0.000 1.395 262 L HN 0.624 nan 8.230 nan 0.000 0.443 263 D N -0.265 120.145 120.400 0.017 0.000 2.434 263 D HA 0.116 4.756 4.640 0.001 0.000 0.232 263 D C 0.364 176.691 176.300 0.046 0.000 1.166 263 D CA -0.054 53.966 54.000 0.033 0.000 0.830 263 D CB 0.341 41.157 40.800 0.027 0.000 0.960 263 D HN 0.565 nan 8.370 nan 0.000 0.497 264 G N 1.010 109.841 108.800 0.052 0.000 2.642 264 G HA2 0.268 4.229 3.960 0.001 0.000 0.291 264 G HA3 0.268 4.229 3.960 0.001 0.000 0.291 264 G C 0.565 175.503 174.900 0.062 0.000 1.345 264 G CA -0.707 44.430 45.100 0.062 0.000 1.043 264 G HN 0.196 nan 8.290 nan 0.000 0.528 265 N N -1.611 117.126 118.700 0.062 0.000 2.177 265 N HA 0.150 4.890 4.740 0.001 0.000 0.218 265 N C -0.210 175.337 175.510 0.063 0.000 1.182 265 N CA -0.110 52.976 53.050 0.060 0.000 0.882 265 N CB 0.511 39.029 38.487 0.051 0.000 1.052 265 N HN 0.312 nan 8.380 nan 0.000 0.519 266 I N 1.162 121.771 120.570 0.066 0.000 2.428 266 I HA 0.482 4.652 4.170 0.001 0.000 0.279 266 I C 0.086 176.245 176.117 0.069 0.000 1.040 266 I CA -0.947 60.392 61.300 0.065 0.000 1.171 266 I CB 1.246 39.282 38.000 0.060 0.000 1.312 266 I HN 0.077 nan 8.210 nan 0.000 0.470 267 A N 5.550 128.417 122.820 0.080 0.000 2.310 267 A HA 0.701 5.021 4.320 0.001 0.000 0.260 267 A C 0.060 177.686 177.584 0.070 0.000 1.112 267 A CA -0.195 51.894 52.037 0.086 0.000 0.804 267 A CB 0.592 19.659 19.000 0.112 0.000 1.081 267 A HN 0.936 nan 8.150 nan 0.000 0.499 268 C N -2.799 116.540 119.300 0.066 0.000 3.306 268 C HA 0.884 5.344 4.460 0.001 0.000 0.335 268 C C -1.217 173.828 174.990 0.092 0.000 1.382 268 C CA -0.703 58.337 59.018 0.037 0.000 1.254 268 C CB 0.599 28.339 27.740 0.000 0.000 1.555 268 C HN 1.917 nan 8.230 nan 0.000 0.463 269 F N 0.241 120.101 119.950 -0.151 0.000 2.639 269 F HA 0.806 5.333 4.527 0.001 0.000 0.320 269 F C -1.685 174.015 175.800 -0.167 0.000 1.128 269 F CA -0.873 57.009 58.000 -0.196 0.000 1.037 269 F CB 0.537 39.390 39.000 -0.246 0.000 1.288 269 F HN 0.714 nan 8.300 nan 0.000 0.463 270 V N 3.335 123.248 119.914 -0.002 0.000 3.130 270 V HA 0.541 4.661 4.120 0.001 0.000 0.310 270 V C -1.175 174.921 176.094 0.004 0.000 1.158 270 V CA -1.028 61.222 62.300 -0.084 0.000 1.029 270 V CB 2.520 34.274 31.823 -0.115 0.000 1.057 270 V HN 0.892 nan 8.190 nan 0.000 0.436 271 N N 1.800 120.507 118.700 0.012 0.000 2.469 271 N HA 0.644 5.384 4.740 0.001 0.000 0.253 271 N C -0.247 175.276 175.510 0.022 0.000 0.970 271 N CA 0.230 53.305 53.050 0.041 0.000 0.940 271 N CB 1.625 40.156 38.487 0.073 0.000 1.128 271 N HN 1.336 nan 8.380 nan 0.000 0.503 272 G N 0.087 108.892 108.800 0.008 0.000 2.841 272 G HA2 0.253 4.213 3.960 0.001 0.000 0.684 272 G HA3 0.253 4.213 3.960 0.001 0.000 0.684 272 G C 0.302 175.209 174.900 0.013 0.000 1.273 272 G CA -0.324 44.784 45.100 0.015 0.000 0.811 272 G HN 0.741 nan 8.290 nan 0.000 0.631 273 A N 1.039 123.900 122.820 0.068 0.000 1.897 273 A HA 0.365 4.685 4.320 0.001 0.000 0.215 273 A C 2.804 180.490 177.584 0.170 0.000 1.181 273 A CA 2.516 54.656 52.037 0.171 0.000 0.620 273 A CB -0.896 18.238 19.000 0.225 0.000 0.821 273 A HN 2.331 nan 8.150 nan 0.000 0.443 274 G N 0.013 108.868 108.800 0.092 0.000 2.491 274 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 274 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 274 G C 1.490 176.425 174.900 0.058 0.000 1.180 274 G CA 1.340 46.480 45.100 0.066 0.000 0.774 274 G HN 0.521 nan 8.290 nan 0.000 0.562 275 L N 1.083 122.322 121.223 0.026 0.000 2.275 275 L HA 0.290 4.630 4.340 0.001 0.000 0.215 275 L C 2.930 179.804 176.870 0.007 0.000 1.119 275 L CA 1.751 56.597 54.840 0.010 0.000 0.790 275 L CB -0.341 41.713 42.059 -0.007 0.000 0.919 275 L HN 0.234 nan 8.230 nan 0.000 0.443 276 A N -0.938 121.876 122.820 -0.010 0.000 1.929 276 A HA -0.135 4.185 4.320 0.001 0.000 0.216 276 A C 2.237 179.895 177.584 0.124 0.000 1.176 276 A CA 1.626 53.601 52.037 -0.103 0.000 0.628 276 A CB -0.391 18.279 19.000 -0.550 0.000 0.816 276 A HN 0.454 nan 8.150 nan 0.000 0.444 277 M N -0.440 119.325 119.600 0.274 0.000 2.059 277 M HA -0.154 4.326 4.480 0.001 0.000 0.259 277 M C 2.584 178.953 176.300 0.114 0.000 1.072 277 M CA 1.579 57.020 55.300 0.235 0.000 1.117 277 M CB -0.469 32.225 32.600 0.156 0.000 1.320 277 M HN 0.457 nan 8.290 nan 0.000 0.408 278 A N -0.045 122.820 122.820 0.076 0.000 1.958 278 A HA -0.208 4.112 4.320 0.001 0.000 0.221 278 A C 2.132 179.747 177.584 0.052 0.000 1.178 278 A CA 2.474 54.542 52.037 0.051 0.000 0.642 278 A CB -1.327 17.693 19.000 0.034 0.000 0.816 278 A HN 0.553 nan 8.150 nan 0.000 0.453 279 T N -0.752 113.828 114.554 0.044 0.000 2.708 279 T HA -0.197 4.154 4.350 0.001 0.000 0.266 279 T C 1.908 176.640 174.700 0.054 0.000 1.037 279 T CA 1.557 63.676 62.100 0.032 0.000 1.146 279 T CB -0.798 68.069 68.868 -0.002 0.000 0.865 279 T HN 0.606 nan 8.240 nan 0.000 0.435 280 C N 1.926 121.269 119.300 0.073 0.000 2.413 280 C HA -0.103 4.357 4.460 0.001 0.000 0.277 280 C C 2.592 177.636 174.990 0.091 0.000 1.265 280 C CA 0.460 59.527 59.018 0.082 0.000 1.752 280 C CB -1.066 26.729 27.740 0.091 0.000 1.998 280 C HN 0.560 nan 8.230 nan 0.000 0.489 281 D N 0.487 120.935 120.400 0.080 0.000 2.084 281 D HA -0.086 4.554 4.640 0.001 0.000 0.196 281 D C 1.924 178.309 176.300 0.143 0.000 0.985 281 D CA 0.896 54.956 54.000 0.100 0.000 0.826 281 D CB -0.627 40.213 40.800 0.067 0.000 0.978 281 D HN 0.478 nan 8.370 nan 0.000 0.456 282 I N 0.772 121.399 120.570 0.096 0.000 2.208 282 I HA -0.260 3.910 4.170 0.001 0.000 0.245 282 I C 2.198 178.370 176.117 0.091 0.000 1.097 282 I CA 0.943 62.292 61.300 0.083 0.000 1.363 282 I CB 0.039 38.071 38.000 0.053 0.000 1.051 282 I HN -0.072 nan 8.210 nan 0.000 0.413 283 I N 0.071 120.699 120.570 0.097 0.000 2.091 283 I HA -0.388 3.783 4.170 0.001 0.000 0.239 283 I C 2.420 178.613 176.117 0.127 0.000 1.061 283 I CA 2.018 63.374 61.300 0.093 0.000 1.317 283 I CB -0.593 37.465 38.000 0.096 0.000 1.031 283 I HN 0.272 nan 8.210 nan 0.000 0.401 284 F N 1.215 121.173 119.950 0.014 0.000 2.126 284 F HA -0.259 4.268 4.527 0.000 0.000 0.299 284 F C 2.226 178.032 175.800 0.009 0.000 1.096 284 F CA 1.552 59.559 58.000 0.012 0.000 1.255 284 F CB -0.297 38.710 39.000 0.011 0.000 0.997 284 F HN -0.092 nan 8.300 nan 0.000 0.479 285 L N 0.513 121.810 121.223 0.123 0.000 2.081 285 L HA -0.282 4.059 4.340 0.001 0.000 0.212 285 L C 1.800 178.607 176.870 -0.106 0.000 1.080 285 L CA 1.603 56.442 54.840 -0.000 0.000 0.754 285 L CB -0.616 41.486 42.059 0.073 0.000 0.893 285 L HN 0.171 nan 8.230 nan 0.000 0.433 286 N N -0.605 118.054 118.700 -0.067 0.000 2.314 286 N HA 0.057 4.797 4.740 0.001 0.000 0.200 286 N C 1.145 176.595 175.510 -0.099 0.000 1.135 286 N CA 0.909 53.919 53.050 -0.065 0.000 0.835 286 N CB 0.799 39.274 38.487 -0.021 0.000 0.989 286 N HN 0.460 nan 8.380 nan 0.000 0.478 287 G N -0.347 108.339 108.800 -0.189 0.000 2.176 287 G HA2 -0.204 3.756 3.960 0.001 0.000 0.232 287 G HA3 -0.204 3.756 3.960 0.001 0.000 0.232 287 G C 0.507 175.342 174.900 -0.109 0.000 0.986 287 G CA -0.046 44.942 45.100 -0.185 0.000 0.643 287 G HN 0.543 nan 8.290 nan 0.000 0.522 288 G N -0.660 108.112 108.800 -0.047 0.000 2.535 288 G HA2 0.564 4.524 3.960 0.001 0.000 0.282 288 G HA3 0.564 4.524 3.960 0.001 0.000 0.282 288 G C -0.280 174.683 174.900 0.105 0.000 1.350 288 G CA -0.325 44.793 45.100 0.030 0.000 1.039 288 G HN 0.269 nan 8.290 nan 0.000 0.509 289 K N 1.801 122.272 120.400 0.118 0.000 2.701 289 K HA 0.301 4.622 4.320 0.001 0.000 0.212 289 K C -2.715 173.951 176.600 0.111 0.000 1.035 289 K CA -1.836 54.541 56.287 0.149 0.000 1.048 289 K CB 1.870 34.436 32.500 0.110 0.000 1.234 289 K HN 0.294 nan 8.250 nan 0.000 0.540 290 P HA -0.069 nan 4.420 nan 0.000 0.264 290 P C 0.384 177.720 177.300 0.060 0.000 1.183 290 P CA 0.209 63.356 63.100 0.079 0.000 0.763 290 P CB 0.933 32.677 31.700 0.074 0.000 0.807 291 A N 3.691 126.547 122.820 0.059 0.000 1.975 291 A HA -0.008 4.312 4.320 0.001 0.000 0.215 291 A C 1.045 178.649 177.584 0.033 0.000 1.170 291 A CA 1.029 53.102 52.037 0.060 0.000 0.656 291 A CB -0.371 18.679 19.000 0.083 0.000 0.821 291 A HN 0.810 nan 8.150 nan 0.000 0.449 292 N N -2.727 115.974 118.700 0.000 0.000 3.378 292 N HA 0.339 5.080 4.740 0.001 0.000 0.294 292 N C -1.430 174.059 175.510 -0.034 0.000 1.544 292 N CA -0.473 52.503 53.050 -0.122 0.000 0.872 292 N CB 0.729 39.043 38.487 -0.289 0.000 1.670 292 N HN 0.241 nan 8.380 nan 0.000 0.551 293 F N 0.482 120.254 119.950 -0.297 0.000 2.539 293 F HA 0.720 5.247 4.527 0.000 0.000 0.318 293 F C -2.061 173.642 175.800 -0.163 0.000 1.135 293 F CA -0.838 57.063 58.000 -0.166 0.000 0.915 293 F CB 1.339 40.251 39.000 -0.147 0.000 1.176 293 F HN 0.492 nan 8.300 nan 0.000 0.440 294 L N 5.957 126.851 121.223 -0.548 0.000 2.409 294 L HA 0.535 4.875 4.340 0.001 0.000 0.272 294 L C -1.835 174.729 176.870 -0.509 0.000 0.980 294 L CA -0.256 54.380 54.840 -0.341 0.000 0.826 294 L CB 1.592 43.632 42.059 -0.031 0.000 1.268 294 L HN 0.722 nan 8.230 nan 0.000 0.407 295 D N 3.768 123.938 120.400 -0.383 0.000 2.391 295 D HA 0.381 5.021 4.640 0.001 0.000 0.245 295 D C 0.305 176.579 176.300 -0.042 0.000 1.069 295 D CA -0.279 53.579 54.000 -0.237 0.000 0.831 295 D CB 1.256 41.958 40.800 -0.163 0.000 1.204 295 D HN 0.580 nan 8.370 nan 0.000 0.503 296 L N 2.861 124.087 121.223 0.004 0.000 2.592 296 L HA 0.430 4.770 4.340 0.001 0.000 0.227 296 L C 1.599 178.496 176.870 0.045 0.000 1.127 296 L CA 0.132 54.992 54.840 0.033 0.000 0.884 296 L CB -0.727 41.373 42.059 0.069 0.000 1.065 296 L HN 0.695 nan 8.230 nan 0.000 0.457 297 G N 0.761 109.585 108.800 0.040 0.000 2.498 297 G HA2 -0.243 3.717 3.960 0.001 0.000 0.245 297 G HA3 -0.243 3.717 3.960 0.001 0.000 0.245 297 G C 0.521 175.449 174.900 0.047 0.000 1.204 297 G CA -0.253 44.874 45.100 0.046 0.000 0.933 297 G HN 0.289 nan 8.290 nan 0.000 0.574 298 G N 0.304 109.132 108.800 0.046 0.000 3.277 298 G HA2 0.558 4.518 3.960 0.001 0.000 0.243 298 G HA3 0.558 4.518 3.960 0.001 0.000 0.243 298 G C 0.808 175.738 174.900 0.051 0.000 1.107 298 G CA 1.163 46.293 45.100 0.049 0.000 0.771 298 G HN 1.684 nan 8.290 nan 0.000 0.544 299 G N 0.901 109.732 108.800 0.052 0.000 3.343 299 G HA2 0.391 4.352 3.960 0.001 0.000 0.279 299 G HA3 0.391 4.352 3.960 0.001 0.000 0.279 299 G C -0.102 174.833 174.900 0.058 0.000 0.919 299 G CA -0.283 44.847 45.100 0.051 0.000 1.812 299 G HN 0.316 nan 8.290 nan 0.000 0.584 300 V N 1.301 121.254 119.914 0.065 0.000 2.686 300 V HA 0.753 4.873 4.120 0.001 0.000 0.295 300 V C -0.136 175.996 176.094 0.062 0.000 1.055 300 V CA -0.298 62.048 62.300 0.078 0.000 1.050 300 V CB 1.315 33.187 31.823 0.081 0.000 0.984 300 V HN 0.554 nan 8.190 nan 0.000 0.482 301 K N 4.196 124.634 120.400 0.064 0.000 2.577 301 K HA 0.175 4.495 4.320 0.001 0.000 0.267 301 K C 0.602 177.236 176.600 0.056 0.000 0.979 301 K CA -0.175 56.142 56.287 0.050 0.000 0.942 301 K CB 1.227 33.752 32.500 0.041 0.000 1.343 301 K HN 0.856 nan 8.250 nan 0.000 0.436 302 E N 1.255 121.487 120.200 0.054 0.000 2.233 302 E HA -0.318 4.032 4.350 0.001 0.000 0.210 302 E C 1.229 177.871 176.600 0.069 0.000 1.046 302 E CA 2.352 58.789 56.400 0.062 0.000 0.844 302 E CB 0.097 29.817 29.700 0.033 0.000 0.741 302 E HN 0.590 nan 8.360 nan 0.000 0.465 303 S N -0.241 115.484 115.700 0.041 0.000 2.359 303 S HA -0.286 4.185 4.470 0.001 0.000 0.223 303 S C 1.910 176.530 174.600 0.034 0.000 1.039 303 S CA 1.967 60.188 58.200 0.036 0.000 1.042 303 S CB -0.180 63.028 63.200 0.012 0.000 0.915 303 S HN 0.373 nan 8.310 nan 0.000 0.439 304 Q N 0.009 119.806 119.800 -0.005 0.000 2.046 304 Q HA -0.034 4.307 4.340 0.001 0.000 0.200 304 Q C 2.342 178.279 176.000 -0.105 0.000 0.975 304 Q CA 1.608 57.364 55.803 -0.078 0.000 0.836 304 Q CB -0.428 28.286 28.738 -0.040 0.000 0.896 304 Q HN 0.480 nan 8.270 nan 0.000 0.428 305 V N 0.666 120.590 119.914 0.017 0.000 2.453 305 V HA -0.299 3.822 4.120 0.001 0.000 0.252 305 V C 1.940 178.119 176.094 0.143 0.000 1.068 305 V CA 1.988 64.340 62.300 0.086 0.000 1.070 305 V CB -0.738 31.263 31.823 0.297 0.000 0.664 305 V HN 0.386 nan 8.190 nan 0.000 0.461 306 Y N 0.775 121.084 120.300 0.014 0.000 2.153 306 Y HA -0.150 4.401 4.550 0.000 0.000 0.289 306 Y C 2.672 178.523 175.900 -0.083 0.000 1.127 306 Y CA 1.646 59.749 58.100 0.005 0.000 1.131 306 Y CB -0.258 38.172 38.460 -0.050 0.000 0.995 306 Y HN 0.156 nan 8.280 nan 0.000 0.505 307 Q N 0.364 119.909 119.800 -0.424 0.000 2.119 307 Q HA -0.116 4.224 4.340 0.001 0.000 0.201 307 Q C 2.528 178.267 176.000 -0.435 0.000 0.972 307 Q CA 1.369 56.818 55.803 -0.591 0.000 0.847 307 Q CB -0.884 27.367 28.738 -0.811 0.000 0.903 307 Q HN 0.621 nan 8.270 nan 0.000 0.433 308 A N -0.005 122.557 122.820 -0.430 0.000 1.908 308 A HA -0.170 4.151 4.320 0.001 0.000 0.218 308 A C 1.898 179.154 177.584 -0.547 0.000 1.181 308 A CA 1.285 52.967 52.037 -0.591 0.000 0.627 308 A CB -0.724 17.628 19.000 -1.081 0.000 0.818 308 A HN 0.269 nan 8.150 nan 0.000 0.445 309 F N -0.170 119.535 119.950 -0.409 0.000 2.187 309 F HA -0.014 4.513 4.527 0.001 0.000 0.295 309 F C 2.208 177.853 175.800 -0.258 0.000 1.091 309 F CA 1.609 59.467 58.000 -0.236 0.000 1.308 309 F CB -0.269 38.653 39.000 -0.129 0.000 1.030 309 F HN 0.207 nan 8.300 nan 0.000 0.487 310 K N 0.836 121.100 120.400 -0.227 0.000 2.052 310 K HA -0.249 4.072 4.320 0.001 0.000 0.215 310 K C 1.989 178.488 176.600 -0.168 0.000 1.053 310 K CA 2.094 58.203 56.287 -0.297 0.000 0.934 310 K CB -0.577 31.608 32.500 -0.525 0.000 0.717 310 K HN 0.249 nan 8.250 nan 0.000 0.450 311 L N 0.960 122.069 121.223 -0.191 0.000 1.971 311 L HA -0.257 4.083 4.340 0.001 0.000 0.215 311 L C 2.551 179.346 176.870 -0.125 0.000 1.072 311 L CA 1.526 56.258 54.840 -0.179 0.000 0.758 311 L CB -0.743 41.173 42.059 -0.238 0.000 0.889 311 L HN 0.273 nan 8.230 nan 0.000 0.433 312 L N -0.691 120.486 121.223 -0.075 0.000 2.137 312 L HA -0.270 4.071 4.340 0.001 0.000 0.213 312 L C 2.638 179.528 176.870 0.034 0.000 1.085 312 L CA 1.612 56.463 54.840 0.019 0.000 0.760 312 L CB -1.338 40.756 42.059 0.059 0.000 0.893 312 L HN 0.370 nan 8.230 nan 0.000 0.434 313 T N 0.040 114.606 114.554 0.020 0.000 2.699 313 T HA -0.252 4.098 4.350 0.001 0.000 0.268 313 T C 1.969 176.673 174.700 0.006 0.000 1.036 313 T CA 1.419 63.531 62.100 0.020 0.000 1.147 313 T CB -0.275 68.590 68.868 -0.004 0.000 0.862 313 T HN 0.527 nan 8.240 nan 0.000 0.446 314 A N 1.779 124.586 122.820 -0.021 0.000 1.908 314 A HA -0.138 4.182 4.320 0.001 0.000 0.211 314 A C 1.271 178.858 177.584 0.004 0.000 1.225 314 A CA 1.441 53.464 52.037 -0.023 0.000 0.689 314 A CB -1.247 17.713 19.000 -0.066 0.000 0.843 314 A HN 0.501 nan 8.150 nan 0.000 0.472 315 D N 1.013 121.422 120.400 0.015 0.000 2.950 315 D HA -0.002 4.639 4.640 0.001 0.000 0.265 315 D C -1.750 174.581 176.300 0.051 0.000 1.405 315 D CA -0.417 53.614 54.000 0.051 0.000 0.998 315 D CB 0.470 41.330 40.800 0.100 0.000 1.154 315 D HN 0.196 nan 8.370 nan 0.000 0.586 316 P HA 0.054 nan 4.420 nan 0.000 0.249 316 P C 0.278 177.604 177.300 0.042 0.000 1.593 316 P CA 0.091 63.214 63.100 0.038 0.000 0.896 316 P CB 0.178 31.896 31.700 0.030 0.000 1.581 317 K N -0.478 119.953 120.400 0.052 0.000 2.360 317 K HA 0.140 4.460 4.320 0.001 0.000 0.196 317 K C 0.335 176.969 176.600 0.057 0.000 1.049 317 K CA 0.186 56.504 56.287 0.052 0.000 1.049 317 K CB 0.516 33.050 32.500 0.057 0.000 0.881 317 K HN -0.087 nan 8.250 nan 0.000 0.542 318 V N 2.406 122.358 119.914 0.064 0.000 2.521 318 V HA 0.032 4.153 4.120 0.001 0.000 0.286 318 V C 0.596 176.726 176.094 0.061 0.000 1.034 318 V CA 0.549 62.891 62.300 0.070 0.000 1.045 318 V CB 1.249 33.122 31.823 0.083 0.000 0.974 318 V HN 0.282 nan 8.190 nan 0.000 0.480 319 E N 2.736 122.971 120.200 0.059 0.000 2.490 319 E HA 0.511 4.862 4.350 0.001 0.000 0.209 319 E C 0.325 176.959 176.600 0.056 0.000 0.971 319 E CA 0.411 56.843 56.400 0.052 0.000 0.988 319 E CB 1.251 30.977 29.700 0.043 0.000 1.029 319 E HN 0.833 nan 8.360 nan 0.000 0.496 320 A N 0.802 123.661 122.820 0.066 0.000 2.581 320 A HA 0.733 5.053 4.320 0.001 0.000 0.290 320 A C -1.657 175.980 177.584 0.088 0.000 1.119 320 A CA -0.651 51.428 52.037 0.071 0.000 0.670 320 A CB 1.206 20.239 19.000 0.055 0.000 1.280 320 A HN 0.068 nan 8.150 nan 0.000 0.425 321 I N 0.304 120.933 120.570 0.097 0.000 2.656 321 I HA 0.483 4.653 4.170 0.001 0.000 0.292 321 I C -1.243 174.917 176.117 0.072 0.000 1.144 321 I CA -0.422 60.944 61.300 0.110 0.000 1.038 321 I CB 2.153 40.269 38.000 0.192 0.000 1.244 321 I HN 0.629 nan 8.210 nan 0.000 0.420 322 L N 6.561 127.801 121.223 0.028 0.000 2.356 322 L HA 0.662 5.003 4.340 0.001 0.000 0.277 322 L C -1.404 175.395 176.870 -0.118 0.000 0.996 322 L CA -0.670 54.157 54.840 -0.021 0.000 0.822 322 L CB 1.871 43.921 42.059 -0.014 0.000 1.256 322 L HN 0.334 nan 8.230 nan 0.000 0.413 323 V N 4.117 123.918 119.914 -0.188 0.000 2.334 323 V HA 0.345 4.465 4.120 0.001 0.000 0.281 323 V C -0.385 175.510 176.094 -0.333 0.000 1.016 323 V CA -0.576 61.447 62.300 -0.462 0.000 0.832 323 V CB 1.406 32.912 31.823 -0.527 0.000 0.999 323 V HN 0.728 nan 8.190 nan 0.000 0.439 324 N N 5.293 123.796 118.700 -0.329 0.000 2.476 324 N HA 0.614 5.354 4.740 0.001 0.000 0.257 324 N C -1.167 174.244 175.510 -0.166 0.000 0.970 324 N CA -0.230 52.716 53.050 -0.173 0.000 0.938 324 N CB 0.850 39.281 38.487 -0.092 0.000 1.144 324 N HN 0.625 nan 8.380 nan 0.000 0.500 325 I N 2.761 123.258 120.570 -0.121 0.000 2.499 325 I HA 0.327 4.498 4.170 0.001 0.000 0.288 325 I C -1.159 174.960 176.117 0.003 0.000 1.048 325 I CA -0.900 60.366 61.300 -0.057 0.000 1.062 325 I CB 1.621 39.570 38.000 -0.086 0.000 1.238 325 I HN 0.390 nan 8.210 nan 0.000 0.426 326 F N 5.100 125.025 119.950 -0.042 0.000 2.334 326 F HA 0.486 5.013 4.527 0.000 0.000 0.367 326 F C 1.142 176.936 175.800 -0.010 0.000 1.115 326 F CA -0.281 57.706 58.000 -0.022 0.000 1.116 326 F CB 1.472 40.462 39.000 -0.017 0.000 1.230 326 F HN 0.561 nan 8.300 nan 0.000 0.484 327 G N 3.423 112.167 108.800 -0.093 0.000 2.453 327 G HA2 0.055 4.016 3.960 0.001 0.000 0.215 327 G HA3 0.055 4.016 3.960 0.001 0.000 0.215 327 G C 1.601 176.558 174.900 0.095 0.000 1.201 327 G CA 0.849 45.947 45.100 -0.005 0.000 0.784 327 G HN 1.194 nan 8.290 nan 0.000 0.545 328 G N 1.097 109.969 108.800 0.120 0.000 3.947 328 G HA2 -0.449 3.512 3.960 0.001 0.000 0.365 328 G HA3 -0.449 3.512 3.960 0.001 0.000 0.365 328 G C 1.251 176.202 174.900 0.085 0.000 1.532 328 G CA 1.465 46.662 45.100 0.161 0.000 1.426 328 G HN 1.538 nan 8.290 nan 0.000 0.794 329 I N -0.931 119.687 120.570 0.080 0.000 2.528 329 I HA 0.710 4.880 4.170 0.001 0.000 0.276 329 I C 0.178 176.319 176.117 0.040 0.000 1.056 329 I CA -0.309 61.023 61.300 0.053 0.000 1.858 329 I CB -0.152 37.878 38.000 0.050 0.000 1.448 329 I HN 0.750 nan 8.210 nan 0.000 0.776 330 V N 2.417 122.349 119.914 0.029 0.000 2.584 330 V HA -0.028 4.092 4.120 0.001 0.000 0.280 330 V C -1.035 175.062 176.094 0.004 0.000 1.820 330 V CA -0.817 61.494 62.300 0.018 0.000 0.823 330 V CB 1.388 33.225 31.823 0.023 0.000 1.346 330 V HN 0.793 nan 8.190 nan 0.000 0.378 331 N N 3.374 122.075 118.700 0.001 0.000 2.431 331 N HA 0.042 4.783 4.740 0.001 0.000 0.265 331 N C 1.060 176.557 175.510 -0.021 0.000 1.184 331 N CA 0.599 53.643 53.050 -0.010 0.000 0.943 331 N CB 1.213 39.695 38.487 -0.008 0.000 1.080 331 N HN 0.850 nan 8.380 nan 0.000 0.477 332 C N 3.219 122.496 119.300 -0.038 0.000 2.421 332 C HA -0.089 4.371 4.460 0.001 0.000 0.296 332 C C 2.309 177.271 174.990 -0.046 0.000 1.470 332 C CA 0.917 59.905 59.018 -0.049 0.000 1.779 332 C CB -1.859 25.836 27.740 -0.076 0.000 1.715 332 C HN 0.817 nan 8.230 nan 0.000 0.564 333 A N 0.168 122.960 122.820 -0.047 0.000 1.943 333 A HA 0.074 4.394 4.320 0.001 0.000 0.213 333 A C 1.909 179.477 177.584 -0.027 0.000 1.181 333 A CA 0.780 52.786 52.037 -0.052 0.000 0.653 333 A CB -0.383 18.575 19.000 -0.070 0.000 0.833 333 A HN 0.531 nan 8.150 nan 0.000 0.451 334 I N -0.344 120.217 120.570 -0.016 0.000 2.264 334 I HA -0.272 3.898 4.170 0.001 0.000 0.248 334 I C 2.028 178.153 176.117 0.013 0.000 1.111 334 I CA 1.142 62.441 61.300 -0.002 0.000 1.382 334 I CB -0.284 37.718 38.000 0.004 0.000 1.060 334 I HN 0.229 nan 8.210 nan 0.000 0.418 335 I N 0.798 121.377 120.570 0.014 0.000 2.353 335 I HA -0.175 3.996 4.170 0.001 0.000 0.248 335 I C 2.643 178.785 176.117 0.043 0.000 1.119 335 I CA 1.442 62.765 61.300 0.037 0.000 1.417 335 I CB -0.829 37.186 38.000 0.025 0.000 1.078 335 I HN 0.107 nan 8.210 nan 0.000 0.421 336 A N 0.254 123.081 122.820 0.012 0.000 1.898 336 A HA -0.229 4.091 4.320 0.001 0.000 0.216 336 A C 2.160 179.752 177.584 0.014 0.000 1.181 336 A CA 2.113 54.156 52.037 0.009 0.000 0.620 336 A CB -1.091 17.897 19.000 -0.020 0.000 0.819 336 A HN 0.517 nan 8.150 nan 0.000 0.442 337 N N -0.458 118.244 118.700 0.004 0.000 2.043 337 N HA -0.131 4.610 4.740 0.001 0.000 0.193 337 N C 1.840 177.358 175.510 0.014 0.000 1.037 337 N CA 1.044 54.095 53.050 0.000 0.000 0.851 337 N CB -0.349 38.135 38.487 -0.006 0.000 1.027 337 N HN 0.489 nan 8.380 nan 0.000 0.422 338 G N 0.817 109.638 108.800 0.035 0.000 2.448 338 G HA2 -0.162 3.798 3.960 0.001 0.000 0.219 338 G HA3 -0.162 3.798 3.960 0.001 0.000 0.219 338 G C 1.445 176.401 174.900 0.093 0.000 1.127 338 G CA 0.354 45.489 45.100 0.058 0.000 0.766 338 G HN 0.219 nan 8.290 nan 0.000 0.552 339 I N 1.410 122.042 120.570 0.104 0.000 2.193 339 I HA -0.154 4.016 4.170 0.001 0.000 0.240 339 I C 3.178 179.291 176.117 -0.007 0.000 1.084 339 I CA 1.734 63.118 61.300 0.140 0.000 1.365 339 I CB -0.520 37.578 38.000 0.164 0.000 1.064 339 I HN 0.263 nan 8.210 nan 0.000 0.410 340 T N -0.902 113.643 114.554 -0.016 0.000 2.821 340 T HA -0.206 4.144 4.350 0.001 0.000 0.267 340 T C 1.839 176.507 174.700 -0.054 0.000 1.046 340 T CA 1.143 63.212 62.100 -0.052 0.000 1.139 340 T CB -0.322 68.526 68.868 -0.033 0.000 0.871 340 T HN 0.266 nan 8.240 nan 0.000 0.454 341 K N 1.879 122.262 120.400 -0.029 0.000 2.009 341 K HA -0.035 4.285 4.320 0.001 0.000 0.210 341 K C 2.610 179.190 176.600 -0.034 0.000 1.049 341 K CA 1.408 57.676 56.287 -0.032 0.000 0.929 341 K CB -0.667 31.820 32.500 -0.023 0.000 0.714 341 K HN 0.359 nan 8.250 nan 0.000 0.440 342 A N 0.492 123.310 122.820 -0.004 0.000 2.019 342 A HA -0.142 4.178 4.320 0.001 0.000 0.219 342 A C 2.362 179.912 177.584 -0.057 0.000 1.164 342 A CA 1.551 53.626 52.037 0.063 0.000 0.644 342 A CB -0.853 18.250 19.000 0.172 0.000 0.805 342 A HN 0.580 nan 8.150 nan 0.000 0.449 343 C N -1.157 118.032 119.300 -0.184 0.000 2.518 343 C HA 0.006 4.466 4.460 0.001 0.000 0.279 343 C C 2.923 177.837 174.990 -0.126 0.000 1.279 343 C CA 0.973 59.837 59.018 -0.256 0.000 1.703 343 C CB -1.089 26.477 27.740 -0.290 0.000 2.072 343 C HN 0.659 nan 8.230 nan 0.000 0.487 344 R N 0.853 121.304 120.500 -0.082 0.000 2.062 344 R HA -0.139 4.202 4.340 0.001 0.000 0.231 344 R C 2.122 178.402 176.300 -0.033 0.000 1.136 344 R CA 1.385 57.454 56.100 -0.051 0.000 0.948 344 R CB -0.595 29.680 30.300 -0.042 0.000 0.845 344 R HN 0.588 nan 8.270 nan 0.000 0.430 345 E N 0.798 120.980 120.200 -0.029 0.000 2.448 345 E HA -0.173 4.177 4.350 0.001 0.000 0.203 345 E C 0.751 177.379 176.600 0.047 0.000 1.046 345 E CA 0.732 57.124 56.400 -0.013 0.000 0.871 345 E CB 0.133 29.805 29.700 -0.047 0.000 0.790 345 E HN 0.282 nan 8.360 nan 0.000 0.545 346 L N 0.821 122.067 121.223 0.038 0.000 3.358 346 L HA 0.119 4.459 4.340 0.001 0.000 0.301 346 L C -0.609 176.264 176.870 0.006 0.000 1.276 346 L CA -0.101 54.776 54.840 0.061 0.000 1.028 346 L CB 0.327 42.425 42.059 0.065 0.000 1.421 346 L HN 0.058 nan 8.230 nan 0.000 0.604 347 E N 0.743 120.940 120.200 -0.005 0.000 2.068 347 E HA -0.260 4.090 4.350 0.001 0.000 0.192 347 E C 0.173 176.765 176.600 -0.013 0.000 1.358 347 E CA 0.271 56.665 56.400 -0.010 0.000 0.696 347 E CB -1.855 27.845 29.700 0.001 0.000 1.065 347 E HN 0.550 nan 8.360 nan 0.000 0.327 348 L N -2.007 119.197 121.223 -0.032 0.000 2.461 348 L HA 0.236 4.576 4.340 0.001 0.000 0.272 348 L C 0.468 177.333 176.870 -0.008 0.000 1.197 348 L CA 0.029 54.855 54.840 -0.023 0.000 0.836 348 L CB 0.665 42.691 42.059 -0.055 0.000 1.105 348 L HN 0.065 nan 8.230 nan 0.000 0.477 349 K N 3.345 123.750 120.400 0.009 0.000 3.054 349 K HA 0.388 4.709 4.320 0.001 0.000 0.203 349 K C -1.464 175.151 176.600 0.024 0.000 1.126 349 K CA -0.290 56.004 56.287 0.013 0.000 1.023 349 K CB 1.248 33.755 32.500 0.012 0.000 0.722 349 K HN 0.554 nan 8.250 nan 0.000 0.441 350 V N 1.202 121.136 119.914 0.034 0.000 2.709 350 V HA 0.375 4.495 4.120 0.001 0.000 0.308 350 V C -2.449 173.676 176.094 0.051 0.000 1.062 350 V CA -2.426 59.903 62.300 0.047 0.000 0.901 350 V CB 1.689 33.552 31.823 0.067 0.000 1.003 350 V HN 0.152 nan 8.190 nan 0.000 0.425 351 P HA 0.117 nan 4.420 nan 0.000 0.262 351 P C -0.884 176.454 177.300 0.064 0.000 1.199 351 P CA 0.053 63.179 63.100 0.044 0.000 0.763 351 P CB 1.156 32.877 31.700 0.035 0.000 0.790 352 L N 5.869 127.131 121.223 0.065 0.000 2.322 352 L HA 0.449 4.790 4.340 0.001 0.000 0.279 352 L C -0.810 176.097 176.870 0.062 0.000 1.036 352 L CA -0.594 54.302 54.840 0.094 0.000 0.807 352 L CB 1.774 43.900 42.059 0.112 0.000 1.226 352 L HN 0.135 nan 8.230 nan 0.000 0.433 353 V N 5.805 125.753 119.914 0.058 0.000 2.419 353 V HA 0.475 4.595 4.120 0.001 0.000 0.287 353 V C -0.451 175.648 176.094 0.008 0.000 1.017 353 V CA -0.653 61.663 62.300 0.027 0.000 0.844 353 V CB 1.626 33.460 31.823 0.018 0.000 1.011 353 V HN 0.553 nan 8.190 nan 0.000 0.429 354 V N 4.964 124.878 119.914 0.001 0.000 2.547 354 V HA 0.664 4.784 4.120 0.001 0.000 0.299 354 V C 0.069 176.138 176.094 -0.041 0.000 1.040 354 V CA -0.747 61.536 62.300 -0.027 0.000 0.913 354 V CB 2.110 33.927 31.823 -0.009 0.000 0.992 354 V HN 0.768 nan 8.190 nan 0.000 0.449 355 R N 4.684 125.144 120.500 -0.066 0.000 2.468 355 R HA 0.534 4.874 4.340 0.001 0.000 0.302 355 R C -1.839 174.410 176.300 -0.086 0.000 1.041 355 R CA -0.391 55.673 56.100 -0.060 0.000 0.899 355 R CB 1.100 31.374 30.300 -0.044 0.000 1.167 355 R HN 0.729 nan 8.270 nan 0.000 0.483 356 L N 2.513 123.681 121.223 -0.091 0.000 2.331 356 L HA 0.532 4.872 4.340 0.001 0.000 0.275 356 L C -0.317 176.445 176.870 -0.178 0.000 1.022 356 L CA -0.756 54.011 54.840 -0.122 0.000 0.812 356 L CB 1.914 43.916 42.059 -0.096 0.000 1.257 356 L HN 0.537 nan 8.230 nan 0.000 0.435 357 E N 0.780 120.797 120.200 -0.304 0.000 2.321 357 E HA 0.651 5.001 4.350 0.001 0.000 0.281 357 E C -0.393 175.792 176.600 -0.691 0.000 0.910 357 E CA 0.266 56.370 56.400 -0.493 0.000 0.770 357 E CB 1.883 31.195 29.700 -0.646 0.000 1.225 357 E HN 0.622 nan 8.360 nan 0.000 0.417 358 G N 2.334 110.853 108.800 -0.469 0.000 2.313 358 G HA2 0.046 4.006 3.960 0.001 0.000 0.098 358 G HA3 0.046 4.006 3.960 0.001 0.000 0.098 358 G C -0.648 174.174 174.900 -0.130 0.000 1.736 358 G CA 0.105 45.007 45.100 -0.329 0.000 1.073 358 G HN 0.614 nan 8.290 nan 0.000 0.293 359 T N 1.056 115.559 114.554 -0.084 0.000 2.881 359 T HA 0.564 4.914 4.350 0.001 0.000 0.290 359 T C 0.075 174.766 174.700 -0.016 0.000 1.000 359 T CA 0.585 62.667 62.100 -0.029 0.000 0.978 359 T CB 1.292 70.153 68.868 -0.011 0.000 0.997 359 T HN 1.067 nan 8.240 nan 0.000 0.443 360 N N 2.341 121.058 118.700 0.027 0.000 2.727 360 N HA -0.167 4.574 4.740 0.001 0.000 0.251 360 N C 0.644 176.153 175.510 -0.001 0.000 1.040 360 N CA -0.060 53.023 53.050 0.056 0.000 0.712 360 N CB -0.581 37.910 38.487 0.006 0.000 0.912 360 N HN 0.349 nan 8.380 nan 0.000 0.545 361 V N 0.654 120.588 119.914 0.034 0.000 2.548 361 V HA -0.200 3.920 4.120 0.001 0.000 0.249 361 V C 2.325 178.414 176.094 -0.009 0.000 1.055 361 V CA 1.949 64.240 62.300 -0.015 0.000 1.065 361 V CB -0.539 31.266 31.823 -0.030 0.000 0.681 361 V HN 0.728 nan 8.190 nan 0.000 0.462 362 H N 1.925 120.974 119.070 -0.035 0.000 2.293 362 H HA -0.210 4.346 4.556 0.001 0.000 0.300 362 H C 2.130 177.445 175.328 -0.022 0.000 1.082 362 H CA 2.073 58.105 56.048 -0.026 0.000 1.308 362 H CB -0.585 29.165 29.762 -0.021 0.000 1.375 362 H HN 0.672 nan 8.280 nan 0.000 0.495 363 E N 1.541 121.167 120.200 -0.958 0.000 2.150 363 E HA -0.039 4.312 4.350 0.001 0.000 0.193 363 E C 2.430 178.880 176.600 -0.250 0.000 0.985 363 E CA 0.977 57.044 56.400 -0.554 0.000 0.814 363 E CB -0.284 29.084 29.700 -0.554 0.000 0.752 363 E HN 0.444 nan 8.360 nan 0.000 0.466 364 A N 1.125 123.820 122.820 -0.209 0.000 1.940 364 A HA -0.257 4.063 4.320 0.001 0.000 0.219 364 A C 2.169 179.703 177.584 -0.082 0.000 1.176 364 A CA 1.842 53.810 52.037 -0.114 0.000 0.631 364 A CB -0.560 18.384 19.000 -0.092 0.000 0.814 364 A HN 0.386 nan 8.150 nan 0.000 0.446 365 Q N -0.664 119.090 119.800 -0.077 0.000 2.230 365 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 365 Q C 1.870 177.846 176.000 -0.040 0.000 0.963 365 Q CA 0.900 56.676 55.803 -0.044 0.000 0.866 365 Q CB -0.127 28.596 28.738 -0.025 0.000 0.931 365 Q HN 0.609 nan 8.270 nan 0.000 0.452 366 N N 0.859 119.525 118.700 -0.057 0.000 2.069 366 N HA -0.146 4.595 4.740 0.001 0.000 0.191 366 N C 1.776 177.263 175.510 -0.039 0.000 1.031 366 N CA 1.199 54.223 53.050 -0.044 0.000 0.852 366 N CB -0.115 38.336 38.487 -0.060 0.000 1.018 366 N HN 0.227 nan 8.380 nan 0.000 0.423 367 I N 1.408 121.948 120.570 -0.050 0.000 2.208 367 I HA -0.277 3.894 4.170 0.001 0.000 0.245 367 I C 2.113 178.213 176.117 -0.028 0.000 1.097 367 I CA 0.954 62.230 61.300 -0.039 0.000 1.363 367 I CB -0.256 37.719 38.000 -0.042 0.000 1.051 367 I HN 0.085 nan 8.210 nan 0.000 0.413 368 L N -0.684 120.524 121.223 -0.026 0.000 2.141 368 L HA -0.162 4.179 4.340 0.001 0.000 0.209 368 L C 2.377 179.239 176.870 -0.014 0.000 1.094 368 L CA 1.329 56.159 54.840 -0.016 0.000 0.763 368 L CB -0.905 41.146 42.059 -0.013 0.000 0.908 368 L HN 0.209 nan 8.230 nan 0.000 0.437 369 T N -0.975 113.570 114.554 -0.015 0.000 3.035 369 T HA 0.023 4.374 4.350 0.001 0.000 0.259 369 T C 0.800 175.493 174.700 -0.011 0.000 1.078 369 T CA 0.487 62.581 62.100 -0.010 0.000 1.132 369 T CB -0.175 68.688 68.868 -0.008 0.000 0.900 369 T HN 0.402 nan 8.240 nan 0.000 0.480 370 N N 1.325 120.016 118.700 -0.015 0.000 3.025 370 N HA 0.191 4.931 4.740 0.001 0.000 0.315 370 N C 0.695 176.195 175.510 -0.017 0.000 1.511 370 N CA -0.246 52.795 53.050 -0.015 0.000 1.097 370 N CB 0.693 39.170 38.487 -0.016 0.000 1.395 370 N HN 0.208 nan 8.380 nan 0.000 0.511 371 S N -1.470 114.219 115.700 -0.017 0.000 2.631 371 S HA 0.322 4.792 4.470 0.001 0.000 0.246 371 S C 1.585 176.173 174.600 -0.019 0.000 1.068 371 S CA 0.335 58.523 58.200 -0.020 0.000 0.995 371 S CB 0.599 63.786 63.200 -0.023 0.000 0.944 371 S HN 0.427 nan 8.310 nan 0.000 0.529 372 G N 1.586 110.377 108.800 -0.015 0.000 2.320 372 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 372 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 372 G C 0.054 174.945 174.900 -0.015 0.000 1.033 372 G CA 0.352 45.444 45.100 -0.014 0.000 0.620 372 G HN 0.539 nan 8.290 nan 0.000 0.517 373 L N 2.456 123.667 121.223 -0.020 0.000 2.479 373 L HA 0.353 4.693 4.340 0.001 0.000 0.270 373 L C -1.011 175.850 176.870 -0.014 0.000 1.236 373 L CA -0.691 54.135 54.840 -0.023 0.000 0.823 373 L CB 0.207 42.244 42.059 -0.037 0.000 1.098 373 L HN 0.075 nan 8.230 nan 0.000 0.500 374 P HA 0.230 nan 4.420 nan 0.000 0.214 374 P C -0.575 176.728 177.300 0.005 0.000 1.826 374 P CA 0.266 63.366 63.100 -0.001 0.000 0.977 374 P CB -0.170 31.532 31.700 0.002 0.000 1.930 375 I N 0.234 120.805 120.570 0.002 0.000 2.822 375 I HA 0.459 4.630 4.170 0.001 0.000 0.312 375 I C 0.225 176.347 176.117 0.009 0.000 1.011 375 I CA -0.545 60.761 61.300 0.009 0.000 1.105 375 I CB 2.084 40.084 38.000 0.001 0.000 1.291 375 I HN -0.081 nan 8.210 nan 0.000 0.474 376 T N 2.158 116.719 114.554 0.012 0.000 3.143 376 T HA 0.138 4.488 4.350 0.001 0.000 0.312 376 T C -0.591 174.111 174.700 0.004 0.000 0.986 376 T CA -0.403 61.702 62.100 0.007 0.000 1.024 376 T CB 1.548 70.422 68.868 0.010 0.000 1.030 376 T HN 0.569 nan 8.240 nan 0.000 0.448 377 S N 2.122 117.820 115.700 -0.002 0.000 2.580 377 S HA 0.749 5.219 4.470 0.001 0.000 0.274 377 S C 0.013 174.608 174.600 -0.007 0.000 1.329 377 S CA -0.467 57.728 58.200 -0.008 0.000 1.036 377 S CB 0.313 63.507 63.200 -0.011 0.000 0.919 377 S HN 0.922 nan 8.310 nan 0.000 0.515 378 A N 3.830 126.643 122.820 -0.012 0.000 2.365 378 A HA 0.622 4.943 4.320 0.001 0.000 0.318 378 A C 0.774 178.351 177.584 -0.012 0.000 1.091 378 A CA -0.706 51.325 52.037 -0.010 0.000 0.763 378 A CB 1.333 20.327 19.000 -0.009 0.000 1.248 378 A HN 0.770 nan 8.150 nan 0.000 0.442 379 V N 1.027 120.938 119.914 -0.006 0.000 2.307 379 V HA -0.003 4.118 4.120 0.001 0.000 0.245 379 V C 0.670 176.762 176.094 -0.003 0.000 1.045 379 V CA 2.922 65.220 62.300 -0.004 0.000 1.024 379 V CB -0.538 31.285 31.823 0.001 0.000 0.651 379 V HN 1.106 nan 8.190 nan 0.000 0.449 380 D N -3.857 116.545 120.400 0.003 0.000 2.677 380 D HA 0.176 4.817 4.640 0.001 0.000 0.298 380 D C 0.305 176.614 176.300 0.015 0.000 1.250 380 D CA -0.598 53.410 54.000 0.013 0.000 0.888 380 D CB 0.654 41.467 40.800 0.022 0.000 1.397 380 D HN -0.136 nan 8.370 nan 0.000 0.461 381 L N -0.060 121.179 121.223 0.027 0.000 2.127 381 L HA -0.018 4.323 4.340 0.001 0.000 0.211 381 L C 1.907 178.788 176.870 0.019 0.000 1.089 381 L CA 2.077 56.932 54.840 0.024 0.000 0.757 381 L CB -0.908 41.174 42.059 0.037 0.000 0.899 381 L HN 0.692 nan 8.230 nan 0.000 0.434 382 E N -0.853 119.359 120.200 0.020 0.000 2.072 382 E HA -0.215 4.135 4.350 0.001 0.000 0.190 382 E C 1.869 178.476 176.600 0.011 0.000 0.982 382 E CA 1.170 57.580 56.400 0.016 0.000 0.803 382 E CB -0.093 29.616 29.700 0.015 0.000 0.755 382 E HN 0.572 nan 8.360 nan 0.000 0.453 383 D N -0.351 120.054 120.400 0.009 0.000 2.097 383 D HA -0.126 4.514 4.640 0.001 0.000 0.195 383 D C 1.818 178.120 176.300 0.005 0.000 0.989 383 D CA 1.693 55.696 54.000 0.006 0.000 0.827 383 D CB -0.296 40.507 40.800 0.004 0.000 0.966 383 D HN 0.228 nan 8.370 nan 0.000 0.456 384 A N 0.814 123.636 122.820 0.003 0.000 1.859 384 A HA -0.121 4.199 4.320 0.001 0.000 0.217 384 A C 2.453 180.040 177.584 0.005 0.000 1.198 384 A CA 3.034 55.072 52.037 0.000 0.000 0.629 384 A CB -1.449 17.547 19.000 -0.007 0.000 0.830 384 A HN 0.353 nan 8.150 nan 0.000 0.446 385 A N -0.629 122.196 122.820 0.010 0.000 1.865 385 A HA -0.231 4.090 4.320 0.001 0.000 0.217 385 A C 2.117 179.708 177.584 0.011 0.000 1.191 385 A CA 2.275 54.321 52.037 0.015 0.000 0.623 385 A CB -0.580 18.433 19.000 0.021 0.000 0.826 385 A HN 0.544 nan 8.150 nan 0.000 0.444 386 K N -0.227 120.177 120.400 0.007 0.000 2.044 386 K HA -0.189 4.131 4.320 0.001 0.000 0.210 386 K C 2.142 178.744 176.600 0.004 0.000 1.049 386 K CA 2.051 58.339 56.287 0.002 0.000 0.927 386 K CB -0.160 32.340 32.500 0.001 0.000 0.713 386 K HN 0.504 nan 8.250 nan 0.000 0.443 387 K N -0.031 120.372 120.400 0.006 0.000 1.963 387 K HA -0.116 4.204 4.320 0.001 0.000 0.216 387 K C 2.186 178.794 176.600 0.012 0.000 1.045 387 K CA 1.247 57.539 56.287 0.008 0.000 0.954 387 K CB -0.389 32.116 32.500 0.008 0.000 0.732 387 K HN 0.151 nan 8.250 nan 0.000 0.442 388 A N 1.168 123.997 122.820 0.016 0.000 1.923 388 A HA -0.275 4.046 4.320 0.001 0.000 0.222 388 A C 2.405 180.002 177.584 0.022 0.000 1.258 388 A CA 2.558 54.608 52.037 0.023 0.000 0.670 388 A CB -1.346 17.669 19.000 0.025 0.000 0.834 388 A HN 0.155 nan 8.150 nan 0.000 0.470 389 V N -0.503 119.421 119.914 0.017 0.000 2.255 389 V HA -0.281 3.839 4.120 0.001 0.000 0.247 389 V C 3.076 179.175 176.094 0.009 0.000 1.051 389 V CA 2.346 64.653 62.300 0.012 0.000 1.018 389 V CB -1.469 30.355 31.823 0.002 0.000 0.641 389 V HN 0.730 nan 8.190 nan 0.000 0.445 390 A N -0.594 122.230 122.820 0.007 0.000 1.892 390 A HA -0.290 4.031 4.320 0.001 0.000 0.218 390 A C 2.474 180.064 177.584 0.010 0.000 1.188 390 A CA 2.301 54.341 52.037 0.006 0.000 0.631 390 A CB -1.063 17.940 19.000 0.005 0.000 0.822 390 A HN 0.498 nan 8.150 nan 0.000 0.447 391 S N -1.084 114.624 115.700 0.014 0.000 2.547 391 S HA -0.061 4.409 4.470 0.001 0.000 0.255 391 S C 0.914 175.526 174.600 0.020 0.000 0.977 391 S CA 1.500 59.711 58.200 0.018 0.000 0.960 391 S CB -0.700 62.513 63.200 0.023 0.000 0.746 391 S HN 1.360 nan 8.310 nan 0.000 0.532 392 V N -0.566 119.360 119.914 0.019 0.000 2.965 392 V HA 0.470 4.591 4.120 0.001 0.000 0.403 392 V C -0.208 175.896 176.094 0.017 0.000 1.393 392 V CA -0.096 62.217 62.300 0.021 0.000 1.554 392 V CB 0.046 31.885 31.823 0.028 0.000 1.360 392 V HN 0.323 nan 8.190 nan 0.000 0.657 393 T N 0.000 114.561 114.554 0.012 0.000 3.816 393 T HA 0.000 4.350 4.350 0.001 0.000 0.228 393 T CA 0.000 62.105 62.100 0.009 0.000 1.349 393 T CB 0.000 68.870 68.868 0.004 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658