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 3mm8_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.598 176.600 -0.003 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 5 G N 1.242 110.043 108.800 0.001 0.000 2.629 5 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.313 5 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.313 5 G C -0.261 174.644 174.900 0.009 0.000 1.217 5 G CA 0.542 45.646 45.100 0.007 0.000 0.994 5 G HN 0.861 nan 8.290 nan 0.000 0.549 6 V N 1.558 121.483 119.914 0.018 0.000 2.567 6 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 6 V C -0.080 176.041 176.094 0.045 0.000 1.047 6 V CA -1.110 61.206 62.300 0.027 0.000 0.880 6 V CB 1.760 33.606 31.823 0.038 0.000 1.009 6 V HN 0.646 nan 8.190 nan 0.000 0.429 7 K N 3.088 123.506 120.400 0.029 0.000 2.295 7 K HA 0.614 4.933 4.320 -0.000 0.000 0.270 7 K C 0.288 177.019 176.600 0.218 0.000 1.011 7 K CA 0.116 56.436 56.287 0.054 0.000 0.953 7 K CB 1.479 33.945 32.500 -0.056 0.000 0.956 7 K HN 0.984 nan 8.250 nan 0.000 0.477 8 T N -2.004 112.719 114.554 0.281 0.000 2.841 8 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 8 T C -0.818 174.049 174.700 0.279 0.000 1.166 8 T CA -0.937 61.352 62.100 0.315 0.000 1.007 8 T CB 1.116 70.065 68.868 0.134 0.000 1.253 8 T HN 0.540 nan 8.240 nan 0.000 0.511 9 D N -0.270 120.157 120.400 0.045 0.000 2.772 9 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 9 D C 0.193 176.507 176.300 0.023 0.000 1.143 9 D CA 1.288 55.273 54.000 -0.025 0.000 0.700 9 D CB -1.762 39.054 40.800 0.025 0.000 1.076 9 D HN 0.635 nan 8.370 nan 0.000 0.430 10 F N -1.680 118.279 119.950 0.015 0.000 2.678 10 F HA 0.453 4.980 4.527 -0.000 0.000 0.291 10 F C 1.571 177.386 175.800 0.026 0.000 1.123 10 F CA 0.238 58.247 58.000 0.016 0.000 1.395 10 F CB -0.019 38.990 39.000 0.014 0.000 1.121 10 F HN 0.213 nan 8.300 nan 0.000 0.592 11 G N 1.834 110.409 108.800 -0.374 0.000 2.828 11 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.463 11 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.463 11 G C -2.527 172.365 174.900 -0.013 0.000 1.394 11 G CA -0.763 44.235 45.100 -0.170 0.000 0.862 11 G HN 0.382 nan 8.290 nan 0.000 0.540 12 P HA 0.407 nan 4.420 nan 0.000 0.273 12 P C -2.276 175.129 177.300 0.175 0.000 1.250 12 P CA -0.796 62.369 63.100 0.109 0.000 0.793 12 P CB -0.591 31.166 31.700 0.096 0.000 1.011 13 P HA 0.046 nan 4.420 nan 0.000 0.269 13 P C -0.601 176.847 177.300 0.247 0.000 1.215 13 P CA 0.025 63.241 63.100 0.194 0.000 0.780 13 P CB -0.059 31.736 31.700 0.158 0.000 0.898 14 Y N 3.452 123.788 120.300 0.061 0.000 2.605 14 Y HA 0.052 4.601 4.550 -0.000 0.000 0.336 14 Y C 1.286 177.150 175.900 -0.060 0.000 1.111 14 Y CA -1.009 57.077 58.100 -0.024 0.000 1.422 14 Y CB -0.449 37.937 38.460 -0.124 0.000 1.193 14 Y HN 0.392 nan 8.280 nan 0.000 0.526 15 F N 3.390 123.242 119.950 -0.163 0.000 2.192 15 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 15 F C 2.060 177.684 175.800 -0.293 0.000 1.079 15 F CA 1.676 59.583 58.000 -0.156 0.000 1.303 15 F CB -0.528 38.429 39.000 -0.072 0.000 1.024 15 F HN 0.447 nan 8.300 nan 0.000 0.494 16 R N 0.620 120.178 120.500 -1.571 0.000 2.120 16 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 16 R C 1.339 177.358 176.300 -0.468 0.000 1.123 16 R CA 1.690 57.149 56.100 -1.068 0.000 0.975 16 R CB -0.449 28.948 30.300 -1.505 0.000 0.866 16 R HN 0.303 nan 8.270 nan 0.000 0.446 17 D N 0.049 120.237 120.400 -0.355 0.000 2.312 17 D HA -0.073 4.567 4.640 -0.000 0.000 0.211 17 D C 0.832 177.182 176.300 0.082 0.000 0.964 17 D CA 0.840 54.797 54.000 -0.071 0.000 0.877 17 D CB 0.188 40.995 40.800 0.012 0.000 0.924 17 D HN 0.279 nan 8.370 nan 0.000 0.515 18 L N 0.493 121.778 121.223 0.103 0.000 2.848 18 L HA 0.250 4.590 4.340 -0.000 0.000 0.240 18 L C 0.134 177.213 176.870 0.349 0.000 1.232 18 L CA -0.123 54.911 54.840 0.324 0.000 1.031 18 L CB 0.090 42.303 42.059 0.258 0.000 1.338 18 L HN -0.187 nan 8.230 nan 0.000 0.509 19 L N -0.523 120.727 121.223 0.045 0.000 2.322 19 L HA 0.348 4.688 4.340 -0.000 0.000 0.279 19 L C 0.491 176.852 176.870 -0.848 0.000 1.036 19 L CA -0.704 54.013 54.840 -0.207 0.000 0.807 19 L CB 1.235 43.235 42.059 -0.098 0.000 1.226 19 L HN 0.130 nan 8.230 nan 0.000 0.433 20 H N 4.525 123.065 119.070 -0.883 0.000 2.886 20 H HA 0.050 4.606 4.556 -0.000 0.000 0.329 20 H C -1.886 173.185 175.328 -0.429 0.000 1.044 20 H CA -1.155 54.389 56.048 -0.840 0.000 1.456 20 H CB 1.664 31.213 29.762 -0.355 0.000 1.464 20 H HN 0.358 nan 8.280 nan 0.000 0.573 21 P HA -0.280 nan 4.420 nan 0.000 0.221 21 P C 1.758 178.945 177.300 -0.187 0.000 1.160 21 P CA 1.576 64.440 63.100 -0.393 0.000 0.933 21 P CB 0.118 31.578 31.700 -0.400 0.000 0.793 22 V N -1.001 118.878 119.914 -0.060 0.000 2.358 22 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 22 V C 2.495 178.629 176.094 0.067 0.000 1.047 22 V CA 1.578 63.923 62.300 0.075 0.000 1.035 22 V CB -1.120 30.836 31.823 0.223 0.000 0.658 22 V HN 0.052 nan 8.190 nan 0.000 0.452 23 I N 0.617 121.283 120.570 0.160 0.000 2.226 23 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 23 I C 2.701 178.886 176.117 0.114 0.000 1.100 23 I CA 1.447 62.844 61.300 0.162 0.000 1.374 23 I CB -0.598 37.394 38.000 -0.012 0.000 1.057 23 I HN 0.286 nan 8.210 nan 0.000 0.413 24 A N 0.853 123.679 122.820 0.009 0.000 1.877 24 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 24 A C 2.416 179.987 177.584 -0.021 0.000 1.186 24 A CA 2.023 54.052 52.037 -0.014 0.000 0.620 24 A CB -0.583 18.346 19.000 -0.119 0.000 0.822 24 A HN 0.354 nan 8.150 nan 0.000 0.443 25 K N -0.412 119.946 120.400 -0.069 0.000 2.032 25 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 25 K C 0.563 177.077 176.600 -0.144 0.000 1.048 25 K CA 1.587 57.816 56.287 -0.098 0.000 0.927 25 K CB -0.189 32.247 32.500 -0.106 0.000 0.712 25 K HN 0.433 nan 8.250 nan 0.000 0.441 26 N N 0.493 119.038 118.700 -0.259 0.000 2.327 26 N HA -0.047 4.692 4.740 -0.000 0.000 0.231 26 N C -0.881 174.286 175.510 -0.571 0.000 1.130 26 N CA -0.069 52.650 53.050 -0.551 0.000 0.845 26 N CB 0.093 37.974 38.487 -1.010 0.000 1.073 26 N HN 0.189 nan 8.380 nan 0.000 0.496 27 Y N 1.212 121.343 120.300 -0.282 0.000 2.721 27 Y HA 0.036 4.586 4.550 -0.000 0.000 0.329 27 Y C 1.670 177.512 175.900 -0.096 0.000 1.211 27 Y CA 1.074 59.118 58.100 -0.093 0.000 1.512 27 Y CB 0.234 38.684 38.460 -0.017 0.000 1.249 27 Y HN 0.442 nan 8.280 nan 0.000 0.549 28 G N 4.294 112.984 108.800 -0.184 0.000 2.186 28 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.266 28 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.266 28 G C 0.309 175.171 174.900 -0.063 0.000 0.982 28 G CA 0.584 45.651 45.100 -0.055 0.000 0.670 28 G HN 0.613 nan 8.290 nan 0.000 0.533 29 K N -0.558 119.684 120.400 -0.262 0.000 3.022 29 K HA 0.384 4.704 4.320 -0.000 0.000 0.178 29 K C -0.684 175.653 176.600 -0.438 0.000 1.089 29 K CA -0.578 55.544 56.287 -0.275 0.000 0.916 29 K CB 0.503 32.848 32.500 -0.258 0.000 1.159 29 K HN 0.350 nan 8.250 nan 0.000 0.592 30 W N 0.336 121.598 121.300 -0.062 0.000 2.570 30 W HA 0.393 5.052 4.660 -0.000 0.000 0.337 30 W C 1.234 177.724 176.519 -0.047 0.000 1.067 30 W CA -0.783 56.513 57.345 -0.081 0.000 1.229 30 W CB 1.395 30.794 29.460 -0.101 0.000 1.355 30 W HN 0.092 nan 8.180 nan 0.000 0.555 31 K N 0.750 121.264 120.400 0.190 0.000 2.172 31 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 31 K C -0.758 176.008 176.600 0.278 0.000 1.040 31 K CA 0.746 57.143 56.287 0.183 0.000 0.974 31 K CB 0.386 32.990 32.500 0.175 0.000 0.857 31 K HN 0.525 nan 8.250 nan 0.000 0.464 32 Y N -0.893 119.469 120.300 0.102 0.000 2.565 32 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 32 Y C -1.166 174.744 175.900 0.016 0.000 1.150 32 Y CA -1.529 56.595 58.100 0.041 0.000 1.055 32 Y CB 0.333 38.781 38.460 -0.019 0.000 1.337 32 Y HN 0.025 nan 8.280 nan 0.000 0.457 33 H N 1.422 120.513 119.070 0.035 0.000 2.479 33 H HA 0.708 5.264 4.556 -0.000 0.000 0.335 33 H C -1.510 173.825 175.328 0.012 0.000 1.142 33 H CA -0.655 55.343 56.048 -0.084 0.000 1.234 33 H CB 2.555 32.219 29.762 -0.163 0.000 1.503 33 H HN 0.980 nan 8.280 nan 0.000 0.510 34 E N 3.224 123.350 120.200 -0.123 0.000 2.281 34 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 34 E C -1.331 175.250 176.600 -0.032 0.000 0.893 34 E CA -0.802 55.520 56.400 -0.130 0.000 0.798 34 E CB 2.152 31.838 29.700 -0.023 0.000 1.245 34 E HN 0.477 nan 8.360 nan 0.000 0.410 35 V N 5.672 125.568 119.914 -0.031 0.000 2.403 35 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 35 V C 1.490 177.585 176.094 0.002 0.000 1.034 35 V CA 0.078 62.365 62.300 -0.022 0.000 1.036 35 V CB 0.388 32.173 31.823 -0.063 0.000 1.032 35 V HN 0.660 nan 8.190 nan 0.000 0.478 36 V N 4.966 124.896 119.914 0.026 0.000 2.214 36 V HA -0.137 3.983 4.120 -0.000 0.000 0.244 36 V C 1.191 177.291 176.094 0.010 0.000 1.045 36 V CA 2.183 64.506 62.300 0.038 0.000 0.993 36 V CB -0.526 31.341 31.823 0.074 0.000 0.633 36 V HN 1.047 nan 8.190 nan 0.000 0.449 37 K N 0.005 120.396 120.400 -0.016 0.000 1.956 37 K HA 0.496 4.816 4.320 -0.000 0.000 0.245 37 K C -3.060 173.486 176.600 -0.089 0.000 1.015 37 K CA -1.736 54.518 56.287 -0.055 0.000 0.864 37 K CB 0.307 32.754 32.500 -0.089 0.000 1.570 37 K HN 0.041 nan 8.250 nan 0.000 0.577 38 P HA 0.187 nan 4.420 nan 0.000 0.286 38 P C 0.165 177.316 177.300 -0.248 0.000 1.269 38 P CA 0.523 63.420 63.100 -0.339 0.000 0.787 38 P CB 1.102 32.444 31.700 -0.596 0.000 0.920 39 G N 1.687 110.354 108.800 -0.221 0.000 2.234 39 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.235 39 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.235 39 G C -0.262 174.489 174.900 -0.249 0.000 0.997 39 G CA -0.053 44.870 45.100 -0.295 0.000 0.623 39 G HN 0.527 nan 8.290 nan 0.000 0.514 40 V N 1.881 121.699 119.914 -0.159 0.000 2.376 40 V HA 0.678 4.798 4.120 -0.000 0.000 0.287 40 V C -0.027 176.046 176.094 -0.035 0.000 1.015 40 V CA -0.688 61.561 62.300 -0.086 0.000 0.834 40 V CB 1.372 33.162 31.823 -0.055 0.000 1.001 40 V HN 0.387 nan 8.190 nan 0.000 0.428 41 I N 3.728 124.277 120.570 -0.034 0.000 2.362 41 I HA 0.510 4.679 4.170 -0.000 0.000 0.289 41 I C -0.006 176.094 176.117 -0.029 0.000 0.994 41 I CA -0.581 60.693 61.300 -0.045 0.000 1.158 41 I CB 1.452 39.375 38.000 -0.129 0.000 1.315 41 I HN 0.497 nan 8.210 nan 0.000 0.451 42 K N 6.616 126.989 120.400 -0.044 0.000 2.249 42 K HA 0.497 4.817 4.320 -0.000 0.000 0.280 42 K C -0.658 175.774 176.600 -0.280 0.000 1.033 42 K CA -0.470 55.659 56.287 -0.263 0.000 0.946 42 K CB 0.841 33.217 32.500 -0.207 0.000 1.005 42 K HN 0.606 nan 8.250 nan 0.000 0.469 43 R N 2.880 123.146 120.500 -0.390 0.000 2.561 43 R HA 0.406 4.746 4.340 -0.000 0.000 0.297 43 R C -1.342 174.830 176.300 -0.214 0.000 0.969 43 R CA -0.969 54.925 56.100 -0.344 0.000 0.879 43 R CB 2.050 32.029 30.300 -0.535 0.000 1.178 43 R HN 0.330 nan 8.270 nan 0.000 0.445 44 V N 1.550 121.337 119.914 -0.212 0.000 2.604 44 V HA 0.717 4.837 4.120 -0.000 0.000 0.305 44 V C -0.246 175.891 176.094 0.071 0.000 1.043 44 V CA -0.910 61.251 62.300 -0.233 0.000 0.888 44 V CB 1.780 33.078 31.823 -0.873 0.000 0.995 44 V HN 0.915 nan 8.190 nan 0.000 0.429 45 A N 2.185 125.020 122.820 0.025 0.000 2.355 45 A HA 0.670 4.990 4.320 -0.000 0.000 0.324 45 A C 0.753 178.265 177.584 -0.120 0.000 1.117 45 A CA -0.525 51.441 52.037 -0.117 0.000 0.785 45 A CB 0.957 19.642 19.000 -0.525 0.000 1.254 45 A HN 0.916 nan 8.150 nan 0.000 0.453 46 E N 0.796 120.930 120.200 -0.110 0.000 2.164 46 E HA -0.314 4.036 4.350 -0.000 0.000 0.206 46 E C 2.172 178.731 176.600 -0.068 0.000 1.032 46 E CA 2.328 58.691 56.400 -0.062 0.000 0.832 46 E CB -0.223 29.437 29.700 -0.066 0.000 0.742 46 E HN 0.871 nan 8.360 nan 0.000 0.460 47 S N -0.401 115.229 115.700 -0.116 0.000 2.374 47 S HA -0.121 4.348 4.470 -0.000 0.000 0.227 47 S C 1.611 176.175 174.600 -0.059 0.000 1.037 47 S CA 1.009 59.153 58.200 -0.093 0.000 1.024 47 S CB -0.347 62.778 63.200 -0.126 0.000 0.861 47 S HN 0.519 nan 8.310 nan 0.000 0.456 48 G N 1.231 109.993 108.800 -0.063 0.000 2.455 48 G HA2 0.032 3.991 3.960 -0.000 0.000 0.169 48 G HA3 0.032 3.991 3.960 -0.000 0.000 0.169 48 G C -0.990 173.892 174.900 -0.031 0.000 1.074 48 G CA -0.143 44.938 45.100 -0.031 0.000 0.796 48 G HN 0.512 nan 8.290 nan 0.000 0.489 49 D N -0.484 119.886 120.400 -0.049 0.000 2.619 49 D HA 0.638 5.278 4.640 -0.000 0.000 0.241 49 D C -0.228 176.072 176.300 -0.001 0.000 1.087 49 D CA -0.382 53.606 54.000 -0.021 0.000 0.851 49 D CB 2.591 43.369 40.800 -0.036 0.000 1.474 49 D HN 0.170 nan 8.370 nan 0.000 0.478 50 V N 2.308 122.227 119.914 0.009 0.000 2.487 50 V HA 0.521 4.640 4.120 -0.000 0.000 0.298 50 V C -0.109 175.957 176.094 -0.046 0.000 1.028 50 V CA -0.760 61.501 62.300 -0.065 0.000 0.860 50 V CB 1.970 33.725 31.823 -0.113 0.000 0.991 50 V HN 0.463 nan 8.190 nan 0.000 0.427 51 I N 4.065 124.564 120.570 -0.118 0.000 2.647 51 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 51 I C -1.610 174.370 176.117 -0.228 0.000 1.078 51 I CA -0.643 60.625 61.300 -0.054 0.000 1.048 51 I CB 2.313 40.345 38.000 0.053 0.000 1.239 51 I HN 0.585 nan 8.210 nan 0.000 0.421 52 Y N 6.208 126.533 120.300 0.041 0.000 2.356 52 Y HA 0.430 4.980 4.550 -0.001 0.000 0.334 52 Y C -0.142 175.790 175.900 0.053 0.000 0.958 52 Y CA -0.796 57.319 58.100 0.025 0.000 1.196 52 Y CB 1.425 39.902 38.460 0.029 0.000 1.137 52 Y HN 0.142 nan 8.280 nan 0.000 0.485 53 V N 4.891 124.880 119.914 0.126 0.000 2.508 53 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 53 V C -0.050 176.081 176.094 0.062 0.000 1.041 53 V CA -0.618 61.754 62.300 0.119 0.000 1.016 53 V CB 0.608 32.452 31.823 0.035 0.000 0.984 53 V HN 0.476 nan 8.190 nan 0.000 0.478 54 V N 5.668 125.630 119.914 0.079 0.000 2.376 54 V HA 0.481 4.601 4.120 -0.000 0.000 0.287 54 V C 0.062 176.097 176.094 -0.099 0.000 1.015 54 V CA -0.713 61.560 62.300 -0.044 0.000 0.834 54 V CB 1.287 33.133 31.823 0.038 0.000 1.001 54 V HN 0.879 nan 8.190 nan 0.000 0.428 55 R N 3.771 124.074 120.500 -0.328 0.000 2.346 55 R HA 0.731 5.070 4.340 -0.000 0.000 0.311 55 R C -1.694 174.363 176.300 -0.406 0.000 0.983 55 R CA -0.381 55.599 56.100 -0.199 0.000 0.880 55 R CB 1.084 31.303 30.300 -0.135 0.000 1.100 55 R HN 0.539 nan 8.270 nan 0.000 0.453 56 F N 0.794 120.815 119.950 0.119 0.000 2.563 56 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 56 F C 0.847 176.788 175.800 0.236 0.000 1.076 56 F CA -0.925 57.199 58.000 0.206 0.000 0.921 56 F CB 2.001 41.123 39.000 0.204 0.000 1.209 56 F HN 0.583 nan 8.300 nan 0.000 0.462 57 G N 0.450 109.532 108.800 0.471 0.000 2.403 57 G HA2 0.489 4.449 3.960 -0.000 0.000 0.259 57 G HA3 0.489 4.449 3.960 -0.000 0.000 0.259 57 G C -0.581 174.172 174.900 -0.245 0.000 1.244 57 G CA -0.265 44.915 45.100 0.132 0.000 0.849 57 G HN 0.744 nan 8.290 nan 0.000 0.532 58 T N 0.237 114.619 114.554 -0.287 0.000 2.893 58 T HA 0.614 4.964 4.350 -0.000 0.000 0.291 58 T C -2.013 172.512 174.700 -0.291 0.000 1.028 58 T CA -1.851 59.879 62.100 -0.618 0.000 0.995 58 T CB 2.909 71.633 68.868 -0.240 0.000 1.051 58 T HN 0.212 nan 8.240 nan 0.000 0.470 59 P HA 0.065 nan 4.420 nan 0.000 0.252 59 P C 0.920 178.257 177.300 0.062 0.000 1.265 59 P CA 0.084 63.149 63.100 -0.058 0.000 0.775 59 P CB -0.165 31.520 31.700 -0.025 0.000 1.128 60 R N -1.602 118.930 120.500 0.053 0.000 1.247 60 R HA -0.254 4.086 4.340 -0.000 0.000 0.031 60 R C 0.038 176.363 176.300 0.041 0.000 0.958 60 R CA 1.452 57.577 56.100 0.041 0.000 1.979 60 R CB -2.097 28.170 30.300 -0.056 0.000 0.185 60 R HN 0.243 nan 8.270 nan 0.000 0.728 61 L N 2.712 123.973 121.223 0.063 0.000 2.500 61 L HA 0.405 4.744 4.340 -0.000 0.000 0.272 61 L C -1.039 175.895 176.870 0.106 0.000 1.149 61 L CA 0.376 55.255 54.840 0.065 0.000 0.897 61 L CB 0.821 42.928 42.059 0.079 0.000 1.178 61 L HN 0.297 nan 8.230 nan 0.000 0.473 62 L N 4.357 125.641 121.223 0.102 0.000 2.386 62 L HA 0.477 4.816 4.340 -0.000 0.000 0.271 62 L C 0.078 177.025 176.870 0.127 0.000 0.993 62 L CA 0.017 54.954 54.840 0.160 0.000 0.819 62 L CB 1.896 44.077 42.059 0.204 0.000 1.294 62 L HN 0.656 nan 8.230 nan 0.000 0.414 63 S N 1.753 117.549 115.700 0.160 0.000 2.564 63 S HA 0.190 4.660 4.470 -0.000 0.000 0.278 63 S C 1.595 176.267 174.600 0.120 0.000 1.333 63 S CA -0.314 57.985 58.200 0.166 0.000 1.048 63 S CB 0.300 63.639 63.200 0.232 0.000 0.900 63 S HN 0.486 nan 8.310 nan 0.000 0.505 64 I N 2.881 123.469 120.570 0.030 0.000 2.567 64 I HA -0.031 4.139 4.170 -0.000 0.000 0.257 64 I C 1.333 177.354 176.117 -0.161 0.000 1.184 64 I CA 1.314 62.549 61.300 -0.108 0.000 1.451 64 I CB -0.729 37.134 38.000 -0.229 0.000 1.089 64 I HN 0.697 nan 8.210 nan 0.000 0.441 65 Y N 1.538 121.863 120.300 0.041 0.000 2.395 65 Y HA -0.058 4.492 4.550 -0.001 0.000 0.293 65 Y C 2.633 178.546 175.900 0.023 0.000 1.123 65 Y CA 1.497 59.614 58.100 0.029 0.000 1.227 65 Y CB -0.826 37.648 38.460 0.023 0.000 1.012 65 Y HN 0.157 nan 8.280 nan 0.000 0.552 66 T N -0.940 113.719 114.554 0.176 0.000 2.904 66 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 66 T C 2.051 176.803 174.700 0.087 0.000 1.059 66 T CA 1.162 63.320 62.100 0.095 0.000 1.137 66 T CB -0.472 68.476 68.868 0.134 0.000 0.879 66 T HN 0.094 nan 8.240 nan 0.000 0.467 67 V N 1.622 121.606 119.914 0.117 0.000 2.323 67 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 67 V C 2.681 178.825 176.094 0.084 0.000 1.041 67 V CA 1.374 63.759 62.300 0.141 0.000 1.025 67 V CB -0.495 31.401 31.823 0.122 0.000 0.656 67 V HN 0.364 nan 8.190 nan 0.000 0.451 68 R N 0.089 120.611 120.500 0.036 0.000 2.083 68 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 68 R C 2.254 178.576 176.300 0.036 0.000 1.137 68 R CA 1.849 57.963 56.100 0.024 0.000 0.951 68 R CB -0.396 29.905 30.300 0.001 0.000 0.851 68 R HN 0.593 nan 8.270 nan 0.000 0.434 69 E N 0.576 120.796 120.200 0.035 0.000 2.204 69 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 69 E C 2.015 178.603 176.600 -0.019 0.000 0.989 69 E CA 0.603 57.005 56.400 0.002 0.000 0.824 69 E CB 0.014 29.702 29.700 -0.021 0.000 0.756 69 E HN 0.286 nan 8.360 nan 0.000 0.477 70 L N -0.203 121.021 121.223 0.002 0.000 2.109 70 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 70 L C 2.418 179.330 176.870 0.070 0.000 1.086 70 L CA 0.553 55.413 54.840 0.033 0.000 0.760 70 L CB -0.209 41.888 42.059 0.064 0.000 0.910 70 L HN 0.309 nan 8.230 nan 0.000 0.437 71 C N -0.249 119.083 119.300 0.053 0.000 2.446 71 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 71 C C 2.434 177.460 174.990 0.061 0.000 1.275 71 C CA 0.387 59.432 59.018 0.045 0.000 1.727 71 C CB -0.703 27.058 27.740 0.035 0.000 2.010 71 C HN 0.546 nan 8.230 nan 0.000 0.486 72 D N 0.899 121.331 120.400 0.053 0.000 2.149 72 D HA -0.104 4.535 4.640 -0.000 0.000 0.198 72 D C 1.909 178.268 176.300 0.097 0.000 0.990 72 D CA 1.271 55.307 54.000 0.059 0.000 0.839 72 D CB -0.283 40.541 40.800 0.039 0.000 0.948 72 D HN 0.505 nan 8.370 nan 0.000 0.460 73 I N 1.461 122.087 120.570 0.093 0.000 2.202 73 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 73 I C 2.631 178.925 176.117 0.296 0.000 1.091 73 I CA 0.909 62.282 61.300 0.123 0.000 1.368 73 I CB -0.272 37.685 38.000 -0.072 0.000 1.058 73 I HN -0.097 nan 8.210 nan 0.000 0.410 74 A N 0.240 123.247 122.820 0.312 0.000 2.024 74 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 74 A C 1.966 179.699 177.584 0.247 0.000 1.164 74 A CA 1.957 54.181 52.037 0.312 0.000 0.643 74 A CB -0.624 18.409 19.000 0.056 0.000 0.806 74 A HN 0.436 nan 8.150 nan 0.000 0.451 75 D N -0.365 120.144 120.400 0.182 0.000 2.085 75 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 75 D C 1.049 177.431 176.300 0.137 0.000 0.981 75 D CA 1.079 55.159 54.000 0.133 0.000 0.834 75 D CB -0.127 40.721 40.800 0.079 0.000 0.992 75 D HN 0.399 nan 8.370 nan 0.000 0.457 76 K N -0.351 120.118 120.400 0.116 0.000 2.627 76 K HA 0.072 4.391 4.320 -0.000 0.000 0.212 76 K C 0.154 176.620 176.600 -0.223 0.000 1.041 76 K CA 0.021 56.282 56.287 -0.042 0.000 1.205 76 K CB 0.398 32.829 32.500 -0.115 0.000 0.936 76 K HN 0.276 nan 8.250 nan 0.000 0.489 77 Y N -1.909 118.461 120.300 0.116 0.000 2.589 77 Y HA -0.047 4.502 4.550 -0.000 0.000 0.274 77 Y C 1.334 177.352 175.900 0.197 0.000 1.177 77 Y CA -0.197 57.979 58.100 0.126 0.000 1.123 77 Y CB 1.052 39.563 38.460 0.085 0.000 1.330 77 Y HN 0.059 nan 8.280 nan 0.000 0.518 78 S N -1.116 114.823 115.700 0.398 0.000 2.902 78 S HA 0.211 4.681 4.470 -0.000 0.000 0.250 78 S C -0.468 174.414 174.600 0.471 0.000 1.046 78 S CA -0.229 58.209 58.200 0.396 0.000 1.069 78 S CB -0.040 63.373 63.200 0.355 0.000 0.967 78 S HN 0.242 nan 8.310 nan 0.000 0.530 79 D N 1.654 122.285 120.400 0.385 0.000 2.737 79 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 79 D C 1.212 177.711 176.300 0.331 0.000 1.155 79 D CA 1.935 56.150 54.000 0.359 0.000 0.667 79 D CB -1.543 39.487 40.800 0.384 0.000 1.060 79 D HN 1.227 nan 8.370 nan 0.000 0.427 80 G N -1.800 107.117 108.800 0.194 0.000 2.176 80 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.253 80 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.253 80 G C 0.072 174.877 174.900 -0.159 0.000 0.979 80 G CA 0.528 45.611 45.100 -0.028 0.000 0.641 80 G HN 0.458 nan 8.290 nan 0.000 0.530 81 Y N -0.129 120.291 120.300 0.200 0.000 2.487 81 Y HA 0.795 5.344 4.550 -0.000 0.000 0.337 81 Y C 0.666 176.568 175.900 0.004 0.000 1.076 81 Y CA -0.504 57.737 58.100 0.235 0.000 1.115 81 Y CB 1.761 40.500 38.460 0.465 0.000 1.235 81 Y HN 0.595 nan 8.280 nan 0.000 0.468 82 L N -0.023 121.254 121.223 0.090 0.000 2.940 82 L HA 0.836 5.176 4.340 -0.000 0.000 0.270 82 L C -1.429 175.349 176.870 -0.152 0.000 1.030 82 L CA -1.413 53.096 54.840 -0.552 0.000 0.928 82 L CB 2.612 44.156 42.059 -0.859 0.000 1.506 82 L HN 0.734 nan 8.230 nan 0.000 0.405 83 R N -0.718 119.583 120.500 -0.331 0.000 2.817 83 R HA 0.625 4.965 4.340 -0.000 0.000 0.268 83 R C -1.909 174.337 176.300 -0.091 0.000 1.027 83 R CA -0.859 55.276 56.100 0.058 0.000 0.928 83 R CB 1.637 32.114 30.300 0.293 0.000 1.228 83 R HN 0.704 nan 8.270 nan 0.000 0.469 84 W N 1.118 122.442 121.300 0.040 0.000 2.576 84 W HA 0.362 5.022 4.660 -0.000 0.000 0.360 84 W C 0.010 176.566 176.519 0.063 0.000 1.109 84 W CA -0.486 56.891 57.345 0.053 0.000 1.237 84 W CB 2.422 31.911 29.460 0.048 0.000 1.369 84 W HN 0.775 nan 8.180 nan 0.000 0.609 85 T N -2.175 112.546 114.554 0.278 0.000 2.937 85 T HA 0.181 4.531 4.350 -0.000 0.000 0.283 85 T C 1.120 175.927 174.700 0.177 0.000 1.012 85 T CA -0.265 61.946 62.100 0.185 0.000 0.997 85 T CB 1.409 70.363 68.868 0.144 0.000 1.136 85 T HN 0.345 nan 8.240 nan 0.000 0.551 86 S N -0.075 115.702 115.700 0.129 0.000 2.469 86 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 86 S C 1.316 175.973 174.600 0.095 0.000 0.998 86 S CA 0.230 58.489 58.200 0.097 0.000 0.957 86 S CB -0.496 62.748 63.200 0.074 0.000 0.764 86 S HN 0.732 nan 8.310 nan 0.000 0.514 87 R N 1.320 121.897 120.500 0.127 0.000 2.694 87 R HA 0.294 4.634 4.340 -0.000 0.000 0.334 87 R C -0.389 176.001 176.300 0.149 0.000 1.143 87 R CA -0.216 55.959 56.100 0.125 0.000 1.073 87 R CB -0.165 30.223 30.300 0.147 0.000 1.366 87 R HN 0.263 nan 8.270 nan 0.000 0.577 88 N N 0.733 119.535 118.700 0.169 0.000 2.714 88 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 88 N C -0.973 174.710 175.510 0.289 0.000 1.117 88 N CA 0.964 54.150 53.050 0.227 0.000 0.719 88 N CB -1.448 37.100 38.487 0.102 0.000 1.081 88 N HN 0.506 nan 8.380 nan 0.000 0.557 89 N N -0.219 118.635 118.700 0.256 0.000 2.473 89 N HA 0.386 5.125 4.740 -0.000 0.000 0.291 89 N C -0.357 175.190 175.510 0.062 0.000 1.083 89 N CA -0.488 52.678 53.050 0.195 0.000 0.951 89 N CB 2.204 40.810 38.487 0.198 0.000 1.164 89 N HN -0.048 nan 8.380 nan 0.000 0.480 90 V N 2.303 122.177 119.914 -0.067 0.000 2.406 90 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 90 V C -0.226 175.853 176.094 -0.026 0.000 1.043 90 V CA -0.092 61.961 62.300 -0.412 0.000 0.915 90 V CB 0.651 32.104 31.823 -0.617 0.000 0.988 90 V HN 0.655 nan 8.190 nan 0.000 0.466 91 E N 4.951 125.051 120.200 -0.167 0.000 2.250 91 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 91 E C -1.417 174.994 176.600 -0.315 0.000 1.018 91 E CA -0.373 55.993 56.400 -0.057 0.000 0.873 91 E CB 1.969 31.629 29.700 -0.067 0.000 1.134 91 E HN 0.662 nan 8.360 nan 0.000 0.403 92 F N 0.701 120.466 119.950 -0.308 0.000 2.593 92 F HA 0.451 4.978 4.527 -0.000 0.000 0.320 92 F C -0.827 174.732 175.800 -0.402 0.000 1.060 92 F CA -0.909 56.818 58.000 -0.455 0.000 0.940 92 F CB 1.230 40.173 39.000 -0.095 0.000 1.268 92 F HN 0.309 nan 8.300 nan 0.000 0.475 93 F N 2.266 122.313 119.950 0.161 0.000 2.430 93 F HA 0.566 5.092 4.527 -0.001 0.000 0.362 93 F C -0.584 175.237 175.800 0.035 0.000 1.103 93 F CA -1.255 56.748 58.000 0.005 0.000 1.045 93 F CB 0.734 39.609 39.000 -0.208 0.000 1.276 93 F HN -0.076 nan 8.300 nan 0.000 0.444 94 V N 2.526 122.602 119.914 0.271 0.000 2.483 94 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 94 V C 0.684 176.947 176.094 0.281 0.000 1.035 94 V CA -0.289 62.168 62.300 0.262 0.000 0.896 94 V CB 1.673 33.640 31.823 0.241 0.000 0.986 94 V HN 0.909 nan 8.190 nan 0.000 0.447 95 T N 0.293 114.996 114.554 0.248 0.000 3.356 95 T HA 0.056 4.405 4.350 -0.000 0.000 0.220 95 T C 0.670 175.513 174.700 0.240 0.000 0.963 95 T CA 0.203 62.456 62.100 0.256 0.000 1.540 95 T CB -0.275 68.736 68.868 0.238 0.000 1.320 95 T HN 0.540 nan 8.240 nan 0.000 0.448 96 D N 3.180 123.675 120.400 0.158 0.000 2.531 96 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 96 D C 0.509 176.833 176.300 0.040 0.000 1.144 96 D CA 0.093 54.151 54.000 0.097 0.000 0.869 96 D CB 0.864 41.702 40.800 0.062 0.000 1.160 96 D HN 0.767 nan 8.370 nan 0.000 0.484 97 E N 0.738 120.917 120.200 -0.035 0.000 2.501 97 E HA 0.050 4.400 4.350 -0.000 0.000 0.200 97 E C 1.322 177.825 176.600 -0.162 0.000 1.016 97 E CA -0.138 56.123 56.400 -0.232 0.000 0.921 97 E CB 0.216 29.483 29.700 -0.720 0.000 1.034 97 E HN 0.224 nan 8.360 nan 0.000 0.468 98 S N 1.681 117.341 115.700 -0.067 0.000 2.371 98 S HA -0.146 4.323 4.470 -0.000 0.000 0.224 98 S C 1.596 176.179 174.600 -0.028 0.000 1.029 98 S CA 0.463 58.637 58.200 -0.044 0.000 0.978 98 S CB -0.187 63.002 63.200 -0.019 0.000 0.833 98 S HN 0.155 nan 8.310 nan 0.000 0.466 99 K N 1.324 121.721 120.400 -0.005 0.000 2.555 99 K HA 0.224 4.543 4.320 -0.000 0.000 0.193 99 K C 1.791 178.447 176.600 0.094 0.000 1.032 99 K CA 0.103 56.421 56.287 0.053 0.000 1.004 99 K CB -0.561 31.967 32.500 0.048 0.000 0.804 99 K HN 0.477 nan 8.250 nan 0.000 0.496 100 I N 1.861 122.428 120.570 -0.005 0.000 2.208 100 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 100 I C 1.352 177.461 176.117 -0.013 0.000 1.097 100 I CA 1.648 62.927 61.300 -0.035 0.000 1.363 100 I CB -0.169 37.728 38.000 -0.171 0.000 1.051 100 I HN 0.209 nan 8.210 nan 0.000 0.413 101 D N 0.427 120.819 120.400 -0.013 0.000 2.240 101 D HA -0.125 4.515 4.640 -0.000 0.000 0.206 101 D C 1.511 177.810 176.300 -0.002 0.000 0.963 101 D CA 1.042 55.031 54.000 -0.019 0.000 0.863 101 D CB -0.281 40.502 40.800 -0.029 0.000 0.973 101 D HN 0.505 nan 8.370 nan 0.000 0.501 102 D N 1.280 121.703 120.400 0.038 0.000 2.269 102 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 102 D C 2.209 178.482 176.300 -0.045 0.000 0.963 102 D CA 0.096 54.123 54.000 0.044 0.000 0.864 102 D CB -0.599 40.258 40.800 0.094 0.000 0.936 102 D HN 0.159 nan 8.370 nan 0.000 0.505 103 L N 1.110 122.258 121.223 -0.126 0.000 1.951 103 L HA -0.227 4.113 4.340 -0.000 0.000 0.222 103 L C 2.313 178.979 176.870 -0.341 0.000 1.078 103 L CA 1.901 56.378 54.840 -0.605 0.000 0.778 103 L CB -0.669 41.094 42.059 -0.493 0.000 0.893 103 L HN -0.023 nan 8.230 nan 0.000 0.436 104 I N -0.235 120.296 120.570 -0.065 0.000 2.290 104 I HA -0.394 3.775 4.170 -0.000 0.000 0.253 104 I C 2.281 178.420 176.117 0.037 0.000 1.112 104 I CA 2.132 63.510 61.300 0.130 0.000 1.377 104 I CB -1.450 36.584 38.000 0.056 0.000 1.060 104 I HN 0.563 nan 8.210 nan 0.000 0.428 105 N N 0.526 119.199 118.700 -0.045 0.000 2.148 105 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 105 N C 1.880 177.337 175.510 -0.088 0.000 1.031 105 N CA 0.819 53.845 53.050 -0.040 0.000 0.848 105 N CB 0.019 38.492 38.487 -0.022 0.000 1.005 105 N HN 0.386 nan 8.380 nan 0.000 0.427 106 E N 0.669 120.777 120.200 -0.152 0.000 2.153 106 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 106 E C 1.951 178.409 176.600 -0.236 0.000 0.988 106 E CA 0.473 56.775 56.400 -0.165 0.000 0.811 106 E CB 0.271 29.878 29.700 -0.156 0.000 0.746 106 E HN 0.092 nan 8.360 nan 0.000 0.466 107 V N 0.591 120.291 119.914 -0.357 0.000 2.295 107 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 107 V C 2.346 178.295 176.094 -0.243 0.000 1.049 107 V CA 2.025 64.060 62.300 -0.442 0.000 1.024 107 V CB -0.495 30.861 31.823 -0.778 0.000 0.648 107 V HN 0.246 nan 8.190 nan 0.000 0.447 108 Q N -0.477 119.261 119.800 -0.104 0.000 2.124 108 Q HA -0.174 4.165 4.340 -0.000 0.000 0.202 108 Q C 2.291 178.270 176.000 -0.034 0.000 0.977 108 Q CA 1.500 57.301 55.803 -0.004 0.000 0.850 108 Q CB -0.128 28.640 28.738 0.051 0.000 0.901 108 Q HN 0.577 nan 8.270 nan 0.000 0.429 109 E N -0.543 119.619 120.200 -0.064 0.000 2.152 109 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 109 E C 1.865 178.422 176.600 -0.073 0.000 0.983 109 E CA 0.845 57.213 56.400 -0.054 0.000 0.818 109 E CB 0.157 29.828 29.700 -0.048 0.000 0.758 109 E HN 0.321 nan 8.360 nan 0.000 0.467 110 R N -0.130 120.297 120.500 -0.122 0.000 2.103 110 R HA 0.010 4.350 4.340 -0.000 0.000 0.212 110 R C 2.355 178.549 176.300 -0.177 0.000 1.107 110 R CA 1.009 57.030 56.100 -0.132 0.000 1.025 110 R CB 0.284 30.499 30.300 -0.141 0.000 0.929 110 R HN 0.090 nan 8.270 nan 0.000 0.456 111 V N -3.753 115.982 119.914 -0.298 0.000 3.635 111 V HA 0.456 4.576 4.120 -0.000 0.000 0.266 111 V C 0.908 176.832 176.094 -0.283 0.000 1.316 111 V CA 0.483 62.501 62.300 -0.470 0.000 1.060 111 V CB 0.591 31.783 31.823 -1.051 0.000 0.820 111 V HN 0.413 nan 8.190 nan 0.000 0.447 112 G N 0.886 109.627 108.800 -0.099 0.000 2.225 112 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 112 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 112 G C -0.494 174.651 174.900 0.409 0.000 1.060 112 G CA 0.303 45.476 45.100 0.122 0.000 0.833 112 G HN 0.454 nan 8.290 nan 0.000 0.498 113 F N 1.163 121.141 119.950 0.047 0.000 2.415 113 F HA 0.506 5.033 4.527 -0.001 0.000 0.348 113 F C -1.587 174.361 175.800 0.247 0.000 1.119 113 F CA -3.698 54.375 58.000 0.121 0.000 1.069 113 F CB 1.759 40.811 39.000 0.086 0.000 1.124 113 F HN -0.042 nan 8.300 nan 0.000 0.472 114 P HA 0.143 nan 4.420 nan 0.000 0.294 114 P C -0.442 177.139 177.300 0.468 0.000 1.294 114 P CA -0.417 62.948 63.100 0.442 0.000 0.827 114 P CB 1.592 33.553 31.700 0.434 0.000 0.992 115 C N 3.485 122.930 119.300 0.240 0.000 2.632 115 C HA 0.680 5.140 4.460 -0.000 0.000 0.415 115 C C 1.111 176.015 174.990 -0.144 0.000 1.332 115 C CA 1.804 60.691 59.018 -0.218 0.000 1.874 115 C CB -1.704 25.743 27.740 -0.488 0.000 2.596 115 C HN 0.894 nan 8.230 nan 0.000 0.590 116 G N 2.342 110.952 108.800 -0.317 0.000 2.455 116 G HA2 0.489 4.449 3.960 -0.000 0.000 0.223 116 G HA3 0.489 4.449 3.960 -0.000 0.000 0.223 116 G C 0.425 174.815 174.900 -0.851 0.000 1.226 116 G CA 0.487 45.209 45.100 -0.630 0.000 0.948 116 G HN 2.018 nan 8.290 nan 0.000 0.478 117 G N -1.283 106.662 108.800 -1.425 0.000 2.155 117 G HA2 0.113 4.073 3.960 -0.000 0.000 0.257 117 G HA3 0.113 4.073 3.960 -0.000 0.000 0.257 117 G C 0.777 175.624 174.900 -0.088 0.000 0.983 117 G CA 1.895 46.555 45.100 -0.733 0.000 0.676 117 G HN 2.269 nan 8.290 nan 0.000 0.528 118 T N -2.533 111.964 114.554 -0.095 0.000 2.892 118 T HA 0.785 5.135 4.350 -0.000 0.000 0.280 118 T C -0.190 174.674 174.700 0.274 0.000 1.004 118 T CA -0.096 61.968 62.100 -0.060 0.000 0.950 118 T CB 1.969 70.734 68.868 -0.173 0.000 1.309 118 T HN 1.727 nan 8.240 nan 0.000 0.592 119 W N -0.627 120.582 121.300 -0.152 0.000 3.464 119 W HA 0.621 5.281 4.660 -0.001 0.000 0.292 119 W C -2.401 173.818 176.519 -0.500 0.000 1.262 119 W CA -0.914 56.148 57.345 -0.472 0.000 1.202 119 W CB 0.555 29.906 29.460 -0.181 0.000 1.334 119 W HN 0.787 nan 8.180 nan 0.000 0.561 120 D N 1.487 121.541 120.400 -0.576 0.000 2.440 120 D HA 0.552 5.192 4.640 -0.000 0.000 0.239 120 D C 0.809 176.880 176.300 -0.381 0.000 1.084 120 D CA -0.058 53.729 54.000 -0.355 0.000 0.843 120 D CB 2.087 42.724 40.800 -0.272 0.000 1.097 120 D HN 0.678 nan 8.370 nan 0.000 0.531 121 A N 2.988 125.728 122.820 -0.134 0.000 2.015 121 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 121 A C 1.909 179.555 177.584 0.103 0.000 1.163 121 A CA 0.965 53.012 52.037 0.018 0.000 0.646 121 A CB -0.330 18.790 19.000 0.201 0.000 0.806 121 A HN 0.506 nan 8.150 nan 0.000 0.448 122 V N 0.301 120.225 119.914 0.018 0.000 2.223 122 V HA -0.257 3.862 4.120 -0.000 0.000 0.244 122 V C 2.537 178.653 176.094 0.037 0.000 1.045 122 V CA 2.471 64.782 62.300 0.018 0.000 1.000 122 V CB -0.688 31.110 31.823 -0.042 0.000 0.635 122 V HN 0.667 nan 8.190 nan 0.000 0.445 123 K N 0.594 120.985 120.400 -0.014 0.000 2.025 123 K HA 0.023 4.343 4.320 -0.000 0.000 0.207 123 K C 1.150 177.748 176.600 -0.004 0.000 1.049 123 K CA 1.712 57.991 56.287 -0.014 0.000 0.933 123 K CB -0.272 32.205 32.500 -0.038 0.000 0.714 123 K HN 0.631 nan 8.250 nan 0.000 0.438 124 G N 0.549 109.320 108.800 -0.049 0.000 2.338 124 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.115 124 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.115 124 G C -1.191 173.639 174.900 -0.117 0.000 1.053 124 G CA -0.165 44.887 45.100 -0.080 0.000 0.733 124 G HN 0.304 nan 8.290 nan 0.000 0.482 125 E N 0.112 120.153 120.200 -0.264 0.000 2.220 125 E HA 0.524 4.874 4.350 -0.000 0.000 0.256 125 E C -1.080 175.342 176.600 -0.297 0.000 0.881 125 E CA -0.726 55.602 56.400 -0.120 0.000 0.766 125 E CB 1.423 31.112 29.700 -0.018 0.000 1.187 125 E HN 0.325 nan 8.360 nan 0.000 0.419 126 Y N 0.584 120.903 120.300 0.032 0.000 2.409 126 Y HA 0.616 5.165 4.550 -0.001 0.000 0.339 126 Y C 0.847 176.875 175.900 0.213 0.000 1.033 126 Y CA -0.779 57.373 58.100 0.086 0.000 1.094 126 Y CB 2.018 40.520 38.460 0.071 0.000 1.210 126 Y HN 0.517 nan 8.280 nan 0.000 0.456 127 G N 1.489 110.562 108.800 0.454 0.000 2.597 127 G HA2 0.543 4.503 3.960 -0.000 0.000 0.317 127 G HA3 0.543 4.503 3.960 -0.000 0.000 0.317 127 G C -1.732 173.345 174.900 0.296 0.000 1.230 127 G CA -0.788 44.539 45.100 0.379 0.000 0.996 127 G HN 0.482 nan 8.290 nan 0.000 0.490 128 L N 0.424 121.805 121.223 0.263 0.000 2.350 128 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 128 L C 0.722 177.762 176.870 0.284 0.000 1.099 128 L CA -0.028 54.963 54.840 0.252 0.000 0.808 128 L CB 1.587 43.817 42.059 0.285 0.000 1.149 128 L HN 0.491 nan 8.230 nan 0.000 0.442 129 S N 3.075 118.943 115.700 0.279 0.000 2.747 129 S HA 0.425 4.894 4.470 -0.000 0.000 0.300 129 S C -0.068 174.770 174.600 0.397 0.000 1.121 129 S CA -0.827 57.599 58.200 0.377 0.000 0.995 129 S CB 0.855 64.227 63.200 0.287 0.000 1.113 129 S HN 0.774 nan 8.310 nan 0.000 0.547 130 N N 1.168 120.110 118.700 0.404 0.000 2.329 130 N HA 0.026 4.766 4.740 -0.000 0.000 0.237 130 N C -0.541 175.057 175.510 0.146 0.000 1.258 130 N CA 0.568 53.747 53.050 0.215 0.000 0.866 130 N CB 0.035 38.635 38.487 0.190 0.000 1.102 130 N HN 0.534 nan 8.380 nan 0.000 0.440 131 I N 2.697 123.330 120.570 0.105 0.000 2.371 131 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 131 I C 0.518 176.759 176.117 0.207 0.000 1.028 131 I CA -0.917 60.440 61.300 0.096 0.000 1.345 131 I CB 0.968 38.975 38.000 0.012 0.000 1.407 131 I HN 0.194 nan 8.210 nan 0.000 0.501 132 V N 4.995 124.988 119.914 0.131 0.000 2.614 132 V HA 0.442 4.561 4.120 -0.000 0.000 0.291 132 V C 0.028 176.210 176.094 0.146 0.000 1.049 132 V CA 0.088 62.443 62.300 0.091 0.000 1.038 132 V CB 0.564 32.402 31.823 0.025 0.000 0.980 132 V HN 0.932 nan 8.190 nan 0.000 0.481 133 H N 1.832 120.884 119.070 -0.029 0.000 2.917 133 H HA 0.678 5.234 4.556 -0.000 0.000 0.269 133 H C -0.370 174.937 175.328 -0.035 0.000 1.488 133 H CA -0.093 55.926 56.048 -0.048 0.000 1.173 133 H CB 1.020 30.733 29.762 -0.082 0.000 1.868 133 H HN 0.705 nan 8.280 nan 0.000 0.600 134 T N -2.090 112.507 114.554 0.072 0.000 2.586 134 T HA 0.227 4.576 4.350 -0.000 0.000 0.224 134 T C 0.808 175.553 174.700 0.074 0.000 0.878 134 T CA -0.615 61.496 62.100 0.019 0.000 1.153 134 T CB 1.025 69.910 68.868 0.029 0.000 1.777 134 T HN 0.477 nan 8.240 nan 0.000 0.522 135 Q N 0.151 119.993 119.800 0.070 0.000 2.324 135 Q HA 0.293 4.633 4.340 -0.000 0.000 0.207 135 Q C 1.567 177.608 176.000 0.068 0.000 0.928 135 Q CA 1.029 56.891 55.803 0.100 0.000 0.890 135 Q CB -0.297 28.539 28.738 0.163 0.000 1.001 135 Q HN 1.038 nan 8.270 nan 0.000 0.517 136 G N 1.124 109.928 108.800 0.007 0.000 2.583 136 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 136 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 136 G C 0.222 175.166 174.900 0.074 0.000 1.203 136 G CA 0.263 45.281 45.100 -0.137 0.000 0.987 136 G HN 0.372 nan 8.290 nan 0.000 0.554 137 W N 0.548 121.927 121.300 0.132 0.000 3.256 137 W HA 0.393 5.053 4.660 -0.000 0.000 0.269 137 W C 2.456 179.057 176.519 0.136 0.000 1.310 137 W CA 0.145 57.578 57.345 0.146 0.000 1.673 137 W CB -1.097 28.454 29.460 0.152 0.000 1.115 137 W HN 0.391 nan 8.180 nan 0.000 0.686 138 I N -0.386 120.360 120.570 0.292 0.000 2.226 138 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 138 I C 2.354 178.646 176.117 0.290 0.000 1.100 138 I CA 1.723 63.173 61.300 0.249 0.000 1.374 138 I CB -0.247 37.866 38.000 0.187 0.000 1.057 138 I HN 0.100 nan 8.210 nan 0.000 0.413 139 H N -2.290 116.877 119.070 0.162 0.000 3.935 139 H HA 0.176 4.732 4.556 -0.000 0.000 0.264 139 H C 0.100 175.533 175.328 0.176 0.000 1.148 139 H CA -0.245 55.888 56.048 0.141 0.000 1.177 139 H CB 0.868 30.689 29.762 0.099 0.000 1.511 139 H HN 0.239 nan 8.280 nan 0.000 0.745 140 C N 2.800 122.257 119.300 0.262 0.000 2.398 140 C HA 0.214 4.674 4.460 -0.000 0.000 0.364 140 C C 1.886 177.087 174.990 0.352 0.000 1.219 140 C CA -0.231 58.967 59.018 0.300 0.000 2.312 140 C CB 0.343 28.241 27.740 0.263 0.000 2.428 140 C HN 0.663 nan 8.230 nan 0.000 0.564 141 H N 0.962 120.143 119.070 0.186 0.000 2.622 141 H HA 0.169 4.725 4.556 -0.000 0.000 0.269 141 H C 0.782 176.346 175.328 0.394 0.000 0.977 141 H CA 0.540 56.717 56.048 0.214 0.000 1.179 141 H CB -0.543 29.280 29.762 0.101 0.000 1.458 141 H HN 0.622 nan 8.280 nan 0.000 0.531 142 T N 2.036 116.650 114.554 0.100 0.000 3.129 142 T HA 0.225 4.575 4.350 -0.000 0.000 0.267 142 T C -2.409 172.544 174.700 0.422 0.000 1.018 142 T CA -0.798 61.478 62.100 0.294 0.000 0.903 142 T CB 0.540 69.435 68.868 0.045 0.000 1.067 142 T HN 0.350 nan 8.240 nan 0.000 0.549 143 P HA 0.513 nan 4.420 nan 0.000 0.282 143 P C 0.325 177.722 177.300 0.161 0.000 1.249 143 P CA -0.233 63.019 63.100 0.254 0.000 0.806 143 P CB 1.573 33.427 31.700 0.257 0.000 0.984 144 A N 3.282 126.050 122.820 -0.086 0.000 2.035 144 A HA 0.252 4.572 4.320 -0.000 0.000 0.208 144 A C 1.238 178.828 177.584 0.010 0.000 1.206 144 A CA 0.535 52.425 52.037 -0.244 0.000 0.773 144 A CB -0.518 18.114 19.000 -0.612 0.000 0.878 144 A HN 0.669 nan 8.150 nan 0.000 0.469 145 I N -3.864 116.647 120.570 -0.100 0.000 3.522 145 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 145 I C -1.220 174.483 176.117 -0.691 0.000 1.147 145 I CA -1.123 60.026 61.300 -0.252 0.000 1.032 145 I CB 1.715 39.535 38.000 -0.300 0.000 1.337 145 I HN -0.081 nan 8.210 nan 0.000 0.496 146 D N 0.580 120.395 120.400 -0.975 0.000 2.471 146 D HA 0.624 5.263 4.640 -0.000 0.000 0.245 146 D C 0.512 176.370 176.300 -0.736 0.000 1.116 146 D CA -0.232 53.126 54.000 -1.070 0.000 0.853 146 D CB 2.086 42.045 40.800 -1.402 0.000 1.123 146 D HN 0.773 nan 8.370 nan 0.000 0.540 147 A N 2.632 125.174 122.820 -0.463 0.000 1.836 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 147 A C 2.170 179.492 177.584 -0.437 0.000 1.214 147 A CA 1.734 53.556 52.037 -0.359 0.000 0.636 147 A CB -1.036 17.912 19.000 -0.087 0.000 0.847 147 A HN 0.563 nan 8.150 nan 0.000 0.451 148 S N -0.618 114.919 115.700 -0.272 0.000 2.400 148 S HA -0.192 4.278 4.470 -0.000 0.000 0.234 148 S C 1.930 176.378 174.600 -0.253 0.000 1.049 148 S CA 1.599 59.658 58.200 -0.236 0.000 1.039 148 S CB -0.792 62.385 63.200 -0.039 0.000 0.856 148 S HN 0.862 nan 8.310 nan 0.000 0.465 149 G N 1.207 109.838 108.800 -0.281 0.000 2.434 149 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 149 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 149 G C 1.334 176.008 174.900 -0.376 0.000 1.202 149 G CA 0.797 45.771 45.100 -0.210 0.000 0.788 149 G HN 0.513 nan 8.290 nan 0.000 0.539 150 I N 0.520 120.599 120.570 -0.819 0.000 2.208 150 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 150 I C 2.817 178.701 176.117 -0.389 0.000 1.097 150 I CA 0.494 61.356 61.300 -0.730 0.000 1.363 150 I CB -0.392 37.054 38.000 -0.924 0.000 1.051 150 I HN 0.022 nan 8.210 nan 0.000 0.413 151 V N 1.183 120.849 119.914 -0.413 0.000 2.231 151 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 151 V C 2.593 178.559 176.094 -0.213 0.000 1.054 151 V CA 2.377 64.470 62.300 -0.344 0.000 1.015 151 V CB -0.746 30.737 31.823 -0.567 0.000 0.638 151 V HN 0.396 nan 8.190 nan 0.000 0.444 152 K N 1.084 121.374 120.400 -0.183 0.000 2.044 152 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 152 K C 2.019 178.589 176.600 -0.051 0.000 1.049 152 K CA 2.141 58.371 56.287 -0.094 0.000 0.927 152 K CB -0.912 31.557 32.500 -0.052 0.000 0.713 152 K HN 0.409 nan 8.250 nan 0.000 0.443 153 A N -0.053 122.749 122.820 -0.029 0.000 1.877 153 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 153 A C 2.402 179.988 177.584 0.003 0.000 1.186 153 A CA 1.882 53.935 52.037 0.027 0.000 0.620 153 A CB -0.764 18.308 19.000 0.120 0.000 0.822 153 A HN 0.140 nan 8.150 nan 0.000 0.443 154 V N -0.113 119.778 119.914 -0.040 0.000 2.358 154 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 154 V C 2.577 178.670 176.094 -0.002 0.000 1.047 154 V CA 1.840 64.123 62.300 -0.029 0.000 1.035 154 V CB -0.591 31.191 31.823 -0.068 0.000 0.658 154 V HN 0.490 nan 8.190 nan 0.000 0.452 155 M N -0.581 119.006 119.600 -0.020 0.000 2.374 155 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 155 M C 1.787 178.122 176.300 0.058 0.000 1.067 155 M CA 1.211 56.518 55.300 0.012 0.000 1.103 155 M CB -1.211 31.361 32.600 -0.046 0.000 1.402 155 M HN 0.383 nan 8.290 nan 0.000 0.444 156 D N 0.378 120.791 120.400 0.021 0.000 2.091 156 D HA -0.124 4.515 4.640 -0.000 0.000 0.199 156 D C 1.702 178.049 176.300 0.077 0.000 0.980 156 D CA 1.074 55.084 54.000 0.016 0.000 0.831 156 D CB 0.017 40.809 40.800 -0.013 0.000 0.987 156 D HN 0.208 nan 8.370 nan 0.000 0.460 157 E N 0.135 120.378 120.200 0.071 0.000 2.472 157 E HA 0.004 4.353 4.350 -0.000 0.000 0.200 157 E C 1.202 177.892 176.600 0.149 0.000 1.046 157 E CA 0.206 56.662 56.400 0.092 0.000 0.871 157 E CB 0.069 29.804 29.700 0.059 0.000 0.806 157 E HN 0.377 nan 8.360 nan 0.000 0.533 158 L N -0.611 120.715 121.223 0.171 0.000 3.267 158 L HA 0.175 4.515 4.340 -0.000 0.000 0.289 158 L C 1.169 178.234 176.870 0.325 0.000 1.260 158 L CA -0.286 54.697 54.840 0.238 0.000 1.034 158 L CB -0.012 42.117 42.059 0.118 0.000 1.413 158 L HN -0.023 nan 8.230 nan 0.000 0.594 159 Y N 2.618 123.005 120.300 0.145 0.000 2.070 159 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 159 Y C 2.251 178.272 175.900 0.203 0.000 1.148 159 Y CA 2.550 60.726 58.100 0.127 0.000 1.125 159 Y CB 0.022 38.523 38.460 0.067 0.000 0.975 159 Y HN 0.418 nan 8.280 nan 0.000 0.492 160 E N -1.195 119.096 120.200 0.152 0.000 2.097 160 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 160 E C 1.906 178.450 176.600 -0.093 0.000 1.000 160 E CA 2.002 58.369 56.400 -0.055 0.000 0.804 160 E CB -1.305 28.353 29.700 -0.069 0.000 0.740 160 E HN 0.603 nan 8.360 nan 0.000 0.454 161 Y N 0.151 120.480 120.300 0.048 0.000 2.097 161 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 161 Y C 2.221 178.170 175.900 0.082 0.000 1.152 161 Y CA 1.652 59.794 58.100 0.070 0.000 1.136 161 Y CB -0.784 37.741 38.460 0.108 0.000 0.975 161 Y HN 0.120 nan 8.280 nan 0.000 0.498 162 F N 1.024 121.046 119.950 0.120 0.000 2.192 162 F HA -0.273 4.254 4.527 -0.001 0.000 0.301 162 F C 2.307 178.061 175.800 -0.078 0.000 1.079 162 F CA 1.851 59.874 58.000 0.038 0.000 1.303 162 F CB -0.399 38.611 39.000 0.017 0.000 1.024 162 F HN 0.101 nan 8.300 nan 0.000 0.494 163 T N -2.867 111.660 114.554 -0.046 0.000 3.169 163 T HA 0.209 4.558 4.350 -0.000 0.000 0.250 163 T C 0.010 174.564 174.700 -0.243 0.000 1.111 163 T CA 0.148 62.131 62.100 -0.195 0.000 1.010 163 T CB -0.217 68.476 68.868 -0.292 0.000 0.984 163 T HN 0.275 nan 8.240 nan 0.000 0.537 164 D N -0.646 119.622 120.400 -0.219 0.000 2.812 164 D HA 0.384 5.024 4.640 -0.000 0.000 0.318 164 D C -0.858 175.321 176.300 -0.200 0.000 1.234 164 D CA -0.837 52.999 54.000 -0.274 0.000 0.989 164 D CB 1.262 41.938 40.800 -0.206 0.000 1.442 164 D HN 0.342 nan 8.370 nan 0.000 0.537 165 H N -0.251 118.793 119.070 -0.042 0.000 2.534 165 H HA 0.272 4.828 4.556 -0.001 0.000 0.250 165 H C -0.220 175.122 175.328 0.023 0.000 1.256 165 H CA -0.165 55.893 56.048 0.018 0.000 1.000 165 H CB 0.602 30.361 29.762 -0.006 0.000 1.801 165 H HN -0.112 nan 8.280 nan 0.000 0.569 166 K N 1.477 121.928 120.400 0.086 0.000 2.773 166 K HA 0.069 4.389 4.320 -0.000 0.000 0.222 166 K C -0.499 176.171 176.600 0.118 0.000 0.985 166 K CA 0.386 56.683 56.287 0.017 0.000 1.126 166 K CB -0.007 32.365 32.500 -0.213 0.000 0.919 166 K HN 0.350 nan 8.250 nan 0.000 0.487 167 L N 0.687 122.005 121.223 0.160 0.000 2.404 167 L HA 0.229 4.569 4.340 -0.000 0.000 0.272 167 L C -1.579 175.321 176.870 0.050 0.000 0.980 167 L CA -2.090 52.801 54.840 0.085 0.000 0.836 167 L CB 1.766 43.941 42.059 0.193 0.000 1.238 167 L HN -0.151 nan 8.230 nan 0.000 0.408 168 P HA -0.326 nan 4.420 nan 0.000 0.233 168 P C 0.308 177.568 177.300 -0.066 0.000 1.146 168 P CA 1.949 64.936 63.100 -0.189 0.000 0.931 168 P CB 0.333 31.757 31.700 -0.460 0.000 0.777 169 A N -2.672 120.107 122.820 -0.068 0.000 2.536 169 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 169 A C -0.811 176.484 177.584 -0.482 0.000 1.119 169 A CA -0.737 51.066 52.037 -0.390 0.000 0.654 169 A CB 0.377 19.348 19.000 -0.049 0.000 1.291 169 A HN 0.046 nan 8.150 nan 0.000 0.439 170 M N 0.770 119.806 119.600 -0.941 0.000 2.200 170 M HA 0.529 5.008 4.480 -0.000 0.000 0.355 170 M C -0.731 175.383 176.300 -0.311 0.000 1.283 170 M CA 0.028 54.982 55.300 -0.578 0.000 1.124 170 M CB 0.408 32.600 32.600 -0.680 0.000 1.625 170 M HN 0.968 nan 8.290 nan 0.000 0.463 171 C N 6.753 125.920 119.300 -0.222 0.000 2.397 171 C HA 0.678 5.138 4.460 -0.000 0.000 0.325 171 C C -0.975 173.887 174.990 -0.213 0.000 1.201 171 C CA -0.700 58.136 59.018 -0.303 0.000 1.377 171 C CB 1.216 28.740 27.740 -0.361 0.000 2.038 171 C HN 0.982 nan 8.230 nan 0.000 0.457 172 R N 5.336 125.700 120.500 -0.227 0.000 2.460 172 R HA 0.675 5.015 4.340 -0.000 0.000 0.303 172 R C -0.954 175.270 176.300 -0.127 0.000 0.968 172 R CA -0.433 55.575 56.100 -0.152 0.000 0.889 172 R CB 1.491 31.700 30.300 -0.152 0.000 1.123 172 R HN 0.762 nan 8.270 nan 0.000 0.455 173 I N 0.816 121.341 120.570 -0.075 0.000 2.530 173 I HA 0.364 4.533 4.170 -0.000 0.000 0.297 173 I C -0.032 176.061 176.117 -0.040 0.000 1.011 173 I CA -0.384 60.878 61.300 -0.064 0.000 1.107 173 I CB 2.123 40.093 38.000 -0.051 0.000 1.285 173 I HN 0.411 nan 8.210 nan 0.000 0.436 174 S N 5.676 121.349 115.700 -0.046 0.000 2.564 174 S HA 0.701 5.171 4.470 -0.000 0.000 0.274 174 S C -1.092 173.485 174.600 -0.038 0.000 1.124 174 S CA -0.648 57.537 58.200 -0.025 0.000 0.869 174 S CB 2.408 65.591 63.200 -0.029 0.000 1.105 174 S HN 0.494 nan 8.310 nan 0.000 0.472 175 L N 1.792 123.004 121.223 -0.018 0.000 2.408 175 L HA 0.893 5.232 4.340 -0.000 0.000 0.268 175 L C -1.038 175.816 176.870 -0.026 0.000 0.986 175 L CA -0.456 54.351 54.840 -0.055 0.000 0.820 175 L CB 1.506 43.496 42.059 -0.115 0.000 1.303 175 L HN 0.857 nan 8.230 nan 0.000 0.411 176 A N 3.024 125.811 122.820 -0.054 0.000 2.386 176 A HA 0.481 4.801 4.320 -0.000 0.000 0.311 176 A C 0.189 177.722 177.584 -0.084 0.000 1.068 176 A CA -0.574 51.437 52.037 -0.043 0.000 0.743 176 A CB 1.450 20.437 19.000 -0.022 0.000 1.258 176 A HN 0.929 nan 8.150 nan 0.000 0.429 177 C N 0.505 119.762 119.300 -0.072 0.000 2.594 177 C HA 0.305 4.764 4.460 -0.000 0.000 0.265 177 C C 1.080 176.021 174.990 -0.081 0.000 1.351 177 C CA 0.334 59.292 59.018 -0.100 0.000 1.744 177 C CB -2.213 25.482 27.740 -0.076 0.000 1.890 177 C HN 0.957 nan 8.230 nan 0.000 0.551 178 C N -2.497 116.772 119.300 -0.052 0.000 3.292 178 C HA 0.807 5.266 4.460 -0.000 0.000 0.369 178 C C 1.573 176.541 174.990 -0.037 0.000 1.664 178 C CA -0.163 58.828 59.018 -0.046 0.000 1.204 178 C CB 0.858 28.619 27.740 0.035 0.000 1.978 178 C HN 0.229 nan 8.230 nan 0.000 0.435 179 A N 0.255 123.065 122.820 -0.017 0.000 2.119 179 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 179 A C 1.535 179.087 177.584 -0.053 0.000 1.153 179 A CA 1.766 53.778 52.037 -0.041 0.000 0.692 179 A CB -1.230 17.754 19.000 -0.026 0.000 0.799 179 A HN 0.912 nan 8.150 nan 0.000 0.458 180 N N -0.988 117.700 118.700 -0.020 0.000 2.272 180 N HA -0.079 4.660 4.740 -0.000 0.000 0.185 180 N C 0.555 176.030 175.510 -0.060 0.000 1.014 180 N CA 0.875 53.908 53.050 -0.028 0.000 0.870 180 N CB -0.428 38.065 38.487 0.011 0.000 0.975 180 N HN 0.493 nan 8.380 nan 0.000 0.433 181 M N 0.655 120.225 119.600 -0.051 0.000 2.917 181 M HA -0.213 4.267 4.480 -0.000 0.000 0.176 181 M C -1.256 175.033 176.300 -0.018 0.000 1.181 181 M CA -0.146 55.122 55.300 -0.055 0.000 0.723 181 M CB -1.199 31.325 32.600 -0.126 0.000 1.207 181 M HN 0.177 nan 8.290 nan 0.000 0.761 182 C N 2.518 121.828 119.300 0.017 0.000 2.514 182 C HA 0.794 5.254 4.460 -0.000 0.000 0.392 182 C C 1.285 176.315 174.990 0.067 0.000 1.294 182 C CA 0.635 59.679 59.018 0.043 0.000 1.957 182 C CB -0.168 27.590 27.740 0.031 0.000 2.541 182 C HN 1.121 nan 8.230 nan 0.000 0.569 183 G N 2.089 110.945 108.800 0.093 0.000 2.566 183 G HA2 0.290 4.250 3.960 -0.000 0.000 0.599 183 G HA3 0.290 4.250 3.960 -0.000 0.000 0.599 183 G C -0.051 174.900 174.900 0.086 0.000 1.292 183 G CA -0.160 44.980 45.100 0.067 0.000 0.922 183 G HN 1.533 nan 8.290 nan 0.000 0.514 184 A N -0.356 122.450 122.820 -0.023 0.000 2.728 184 A HA 0.553 4.873 4.320 -0.000 0.000 0.258 184 A C 1.758 179.255 177.584 -0.145 0.000 1.454 184 A CA 1.109 53.047 52.037 -0.165 0.000 1.146 184 A CB -0.395 18.527 19.000 -0.130 0.000 0.985 184 A HN 1.546 nan 8.150 nan 0.000 0.603 185 V N 0.318 120.236 119.914 0.007 0.000 2.649 185 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 185 V C 2.246 178.387 176.094 0.078 0.000 1.054 185 V CA 1.750 64.083 62.300 0.054 0.000 1.073 185 V CB -0.945 30.930 31.823 0.086 0.000 0.699 185 V HN 0.913 nan 8.190 nan 0.000 0.463 186 H N 0.856 119.904 119.070 -0.036 0.000 2.546 186 H HA 0.342 4.897 4.556 -0.000 0.000 0.277 186 H C 0.897 176.209 175.328 -0.026 0.000 1.004 186 H CA 0.789 56.817 56.048 -0.034 0.000 1.231 186 H CB -0.176 29.567 29.762 -0.031 0.000 1.382 186 H HN 0.435 nan 8.280 nan 0.000 0.580 187 A N 0.451 123.160 122.820 -0.185 0.000 3.300 187 A HA 0.459 4.778 4.320 -0.000 0.000 0.300 187 A C -0.426 177.073 177.584 -0.142 0.000 1.099 187 A CA -0.230 51.720 52.037 -0.145 0.000 0.846 187 A CB 0.470 19.371 19.000 -0.164 0.000 1.255 187 A HN 0.239 nan 8.150 nan 0.000 0.519 188 S N -0.332 115.300 115.700 -0.113 0.000 2.595 188 S HA 0.476 4.945 4.470 -0.000 0.000 0.281 188 S C 0.296 174.816 174.600 -0.133 0.000 1.117 188 S CA -0.287 57.840 58.200 -0.121 0.000 0.873 188 S CB 1.310 64.448 63.200 -0.102 0.000 1.108 188 S HN 0.447 nan 8.310 nan 0.000 0.477 189 D N 1.357 121.650 120.400 -0.178 0.000 2.117 189 D HA 0.106 4.746 4.640 -0.000 0.000 0.197 189 D C 0.032 176.213 176.300 -0.198 0.000 0.987 189 D CA 1.413 55.271 54.000 -0.238 0.000 0.829 189 D CB 0.047 40.631 40.800 -0.361 0.000 0.961 189 D HN 0.393 nan 8.370 nan 0.000 0.460 190 I N -0.389 120.087 120.570 -0.157 0.000 2.533 190 I HA 0.539 4.708 4.170 -0.000 0.000 0.290 190 I C -1.224 174.845 176.117 -0.080 0.000 1.056 190 I CA -0.737 60.500 61.300 -0.105 0.000 1.057 190 I CB 2.262 40.201 38.000 -0.103 0.000 1.240 190 I HN -0.125 nan 8.210 nan 0.000 0.423 191 A N 6.932 129.716 122.820 -0.061 0.000 2.449 191 A HA 0.890 5.210 4.320 -0.000 0.000 0.302 191 A C -1.219 176.328 177.584 -0.061 0.000 1.048 191 A CA -0.418 51.586 52.037 -0.057 0.000 0.708 191 A CB 1.251 20.225 19.000 -0.043 0.000 1.274 191 A HN 0.588 nan 8.150 nan 0.000 0.410 192 I N 1.910 122.433 120.570 -0.077 0.000 2.418 192 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 192 I C -0.976 175.079 176.117 -0.104 0.000 1.008 192 I CA -0.788 60.450 61.300 -0.103 0.000 1.104 192 I CB 2.056 39.969 38.000 -0.145 0.000 1.264 192 I HN 0.313 nan 8.210 nan 0.000 0.438 193 V N 4.891 124.746 119.914 -0.098 0.000 2.443 193 V HA 0.469 4.589 4.120 -0.000 0.000 0.293 193 V C 0.626 176.657 176.094 -0.106 0.000 1.021 193 V CA -0.838 61.408 62.300 -0.090 0.000 0.848 193 V CB 1.574 33.358 31.823 -0.066 0.000 0.998 193 V HN 0.878 nan 8.190 nan 0.000 0.424 194 G N 5.494 114.217 108.800 -0.128 0.000 2.299 194 G HA2 0.451 4.411 3.960 -0.000 0.000 0.256 194 G HA3 0.451 4.411 3.960 -0.000 0.000 0.256 194 G C -0.306 174.492 174.900 -0.170 0.000 1.259 194 G CA 0.124 45.129 45.100 -0.159 0.000 0.943 194 G HN 0.912 nan 8.290 nan 0.000 0.479 195 I N -0.225 120.251 120.570 -0.156 0.000 2.785 195 I HA 0.560 4.730 4.170 -0.000 0.000 0.302 195 I C -0.525 175.462 176.117 -0.217 0.000 1.069 195 I CA -1.345 59.881 61.300 -0.123 0.000 1.045 195 I CB 2.273 40.289 38.000 0.026 0.000 1.236 195 I HN 0.342 nan 8.210 nan 0.000 0.429 196 H N 3.657 122.749 119.070 0.037 0.000 2.479 196 H HA 0.506 5.062 4.556 -0.000 0.000 0.335 196 H C -0.362 174.973 175.328 0.012 0.000 1.142 196 H CA -0.660 55.385 56.048 -0.005 0.000 1.234 196 H CB 2.292 32.036 29.762 -0.029 0.000 1.503 196 H HN 0.587 nan 8.280 nan 0.000 0.510 197 R N 0.420 120.879 120.500 -0.068 0.000 2.543 197 R HA 0.118 4.458 4.340 -0.000 0.000 0.323 197 R C -0.268 175.447 176.300 -0.974 0.000 1.002 197 R CA -0.006 55.831 56.100 -0.438 0.000 1.106 197 R CB 0.622 30.676 30.300 -0.410 0.000 1.280 197 R HN 0.539 nan 8.270 nan 0.000 0.549 198 T N -0.897 113.317 114.554 -0.568 0.000 2.848 198 T HA 0.441 4.790 4.350 -0.000 0.000 0.285 198 T C -2.830 171.815 174.700 -0.092 0.000 0.995 198 T CA -2.614 59.246 62.100 -0.401 0.000 0.970 198 T CB 2.604 71.359 68.868 -0.188 0.000 0.976 198 T HN -0.255 nan 8.240 nan 0.000 0.441 199 P HA 0.251 nan 4.420 nan 0.000 0.270 199 P C -2.571 174.773 177.300 0.074 0.000 1.227 199 P CA -1.086 62.134 63.100 0.201 0.000 0.788 199 P CB -0.404 31.392 31.700 0.160 0.000 0.926 200 P HA 0.333 nan 4.420 nan 0.000 0.296 200 P C -0.593 176.727 177.300 0.034 0.000 1.306 200 P CA -0.172 62.949 63.100 0.035 0.000 0.818 200 P CB 0.599 32.329 31.700 0.049 0.000 0.969 201 I N 5.752 126.335 120.570 0.021 0.000 2.337 201 I HA 0.183 4.352 4.170 -0.000 0.000 0.291 201 I C -1.895 174.238 176.117 0.028 0.000 1.046 201 I CA -2.225 59.087 61.300 0.020 0.000 1.324 201 I CB 0.528 38.534 38.000 0.010 0.000 1.409 201 I HN 0.121 nan 8.210 nan 0.000 0.494 202 P HA -0.020 nan 4.420 nan 0.000 0.264 202 P C -0.633 176.684 177.300 0.028 0.000 1.193 202 P CA -0.047 63.072 63.100 0.033 0.000 0.763 202 P CB 0.338 32.054 31.700 0.026 0.000 0.810 203 N N 2.420 121.141 118.700 0.035 0.000 2.949 203 N HA 0.067 4.807 4.740 -0.000 0.000 0.243 203 N C 0.023 175.546 175.510 0.022 0.000 1.113 203 N CA -0.108 52.959 53.050 0.028 0.000 0.980 203 N CB -0.325 38.183 38.487 0.034 0.000 1.256 203 N HN 0.123 nan 8.380 nan 0.000 0.508 204 D N 0.699 121.109 120.400 0.017 0.000 2.221 204 D HA -0.198 4.442 4.640 -0.000 0.000 0.204 204 D C 1.315 177.621 176.300 0.010 0.000 0.982 204 D CA 0.972 54.980 54.000 0.013 0.000 0.857 204 D CB 0.214 41.020 40.800 0.010 0.000 0.934 204 D HN 0.672 nan 8.370 nan 0.000 0.475 205 E N -0.160 120.046 120.200 0.009 0.000 2.110 205 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 205 E C 1.416 178.020 176.600 0.006 0.000 0.988 205 E CA 1.149 57.553 56.400 0.006 0.000 0.804 205 E CB 0.045 29.748 29.700 0.005 0.000 0.745 205 E HN 0.301 nan 8.360 nan 0.000 0.458 206 A N -0.300 122.525 122.820 0.008 0.000 2.431 206 A HA 0.230 4.550 4.320 -0.000 0.000 0.239 206 A C 1.647 179.234 177.584 0.005 0.000 1.230 206 A CA -0.370 51.670 52.037 0.005 0.000 0.928 206 A CB 0.121 19.124 19.000 0.006 0.000 1.006 206 A HN 0.162 nan 8.150 nan 0.000 0.520 207 I N -0.376 120.199 120.570 0.009 0.000 2.546 207 I HA -0.182 3.987 4.170 -0.000 0.000 0.255 207 I C 2.464 178.583 176.117 0.004 0.000 1.163 207 I CA 0.921 62.227 61.300 0.008 0.000 1.457 207 I CB -0.085 37.923 38.000 0.014 0.000 1.092 207 I HN 0.291 nan 8.210 nan 0.000 0.434 208 R N 0.295 120.797 120.500 0.003 0.000 2.161 208 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 208 R C 2.158 178.458 176.300 -0.001 0.000 1.055 208 R CA 0.544 56.645 56.100 0.002 0.000 0.996 208 R CB -0.065 30.236 30.300 0.002 0.000 0.901 208 R HN 0.270 nan 8.270 nan 0.000 0.456 209 K N 0.838 121.237 120.400 -0.002 0.000 2.098 209 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 209 K C 1.056 177.652 176.600 -0.006 0.000 1.051 209 K CA 1.433 57.718 56.287 -0.004 0.000 0.957 209 K CB 0.277 32.775 32.500 -0.004 0.000 0.738 209 K HN 0.172 nan 8.250 nan 0.000 0.447 210 T N -2.683 111.866 114.554 -0.008 0.000 2.780 210 T HA 0.315 4.665 4.350 -0.000 0.000 0.263 210 T C -0.005 174.689 174.700 -0.011 0.000 0.993 210 T CA -0.387 61.706 62.100 -0.012 0.000 1.010 210 T CB 0.547 69.403 68.868 -0.020 0.000 1.642 210 T HN 0.284 nan 8.240 nan 0.000 0.587 211 c N 1.415 120.006 118.600 -0.016 0.000 1.269 211 c HA -0.068 4.502 4.570 -0.000 0.000 0.191 211 c C 0.264 174.350 174.090 -0.007 0.000 0.636 211 c CA -0.433 55.888 56.329 -0.013 0.000 3.232 211 c CB -1.821 40.685 42.510 -0.007 0.000 2.126 211 c HN 0.904 nan 8.230 nan 0.000 0.434 212 E N 2.769 122.965 120.200 -0.006 0.000 1.791 212 E HA 0.206 4.555 4.350 -0.000 0.000 0.263 212 E C 1.095 177.695 176.600 0.001 0.000 1.213 212 E CA 0.039 56.438 56.400 -0.003 0.000 0.991 212 E CB 0.282 29.981 29.700 -0.002 0.000 1.068 212 E HN 0.643 nan 8.360 nan 0.000 0.417 213 I N 4.488 125.059 120.570 0.002 0.000 2.118 213 I HA -0.267 3.902 4.170 -0.000 0.000 0.241 213 I C -0.740 175.380 176.117 0.005 0.000 1.070 213 I CA 1.181 62.484 61.300 0.004 0.000 1.327 213 I CB -1.137 36.866 38.000 0.004 0.000 1.034 213 I HN 0.345 nan 8.210 nan 0.000 0.405 214 P HA -0.092 nan 4.420 nan 0.000 0.223 214 P C 1.606 178.909 177.300 0.004 0.000 1.151 214 P CA 1.437 64.539 63.100 0.004 0.000 0.787 214 P CB -0.067 31.635 31.700 0.003 0.000 0.788 215 S N -2.488 113.215 115.700 0.005 0.000 2.501 215 S HA -0.022 4.447 4.470 -0.000 0.000 0.220 215 S C 1.693 176.297 174.600 0.008 0.000 0.997 215 S CA 0.964 59.167 58.200 0.006 0.000 0.919 215 S CB -1.507 61.696 63.200 0.005 0.000 0.778 215 S HN 0.030 nan 8.310 nan 0.000 0.523 216 T N 2.402 116.961 114.554 0.009 0.000 2.737 216 T HA 0.020 4.370 4.350 -0.000 0.000 0.265 216 T C 1.861 176.570 174.700 0.015 0.000 1.038 216 T CA 1.397 63.505 62.100 0.013 0.000 1.144 216 T CB -0.526 68.350 68.868 0.014 0.000 0.866 216 T HN 0.280 nan 8.240 nan 0.000 0.434 217 V N 1.846 121.766 119.914 0.011 0.000 2.343 217 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 217 V C 2.883 178.981 176.094 0.005 0.000 1.051 217 V CA 1.636 63.941 62.300 0.008 0.000 1.036 217 V CB -1.139 30.687 31.823 0.005 0.000 0.654 217 V HN 0.531 nan 8.190 nan 0.000 0.451 218 A N -0.235 122.588 122.820 0.005 0.000 2.067 218 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 218 A C 2.052 179.639 177.584 0.005 0.000 1.158 218 A CA 1.423 53.462 52.037 0.003 0.000 0.661 218 A CB -0.398 18.604 19.000 0.003 0.000 0.801 218 A HN 0.586 nan 8.150 nan 0.000 0.452 219 A N -1.659 121.168 122.820 0.011 0.000 2.370 219 A HA 0.348 4.668 4.320 -0.000 0.000 0.238 219 A C 0.614 178.211 177.584 0.022 0.000 1.289 219 A CA 0.136 52.183 52.037 0.016 0.000 0.885 219 A CB -1.074 17.938 19.000 0.020 0.000 0.961 219 A HN 0.530 nan 8.150 nan 0.000 0.499 220 C N 0.760 120.069 119.300 0.015 0.000 2.255 220 C HA 0.582 5.042 4.460 -0.000 0.000 0.326 220 C C -1.063 173.928 174.990 0.003 0.000 1.258 220 C CA -1.660 57.367 59.018 0.015 0.000 1.676 220 C CB 0.415 28.160 27.740 0.009 0.000 2.314 220 C HN 0.462 nan 8.230 nan 0.000 0.509 221 P HA -0.047 nan 4.420 nan 0.000 0.221 221 P C 1.275 178.530 177.300 -0.075 0.000 1.150 221 P CA 1.582 64.678 63.100 -0.007 0.000 0.800 221 P CB 0.092 31.859 31.700 0.113 0.000 0.787 222 T N -6.392 108.133 114.554 -0.047 0.000 3.023 222 T HA 0.393 4.743 4.350 -0.000 0.000 0.253 222 T C 1.388 176.054 174.700 -0.057 0.000 1.038 222 T CA 0.347 62.404 62.100 -0.071 0.000 0.962 222 T CB -0.358 68.474 68.868 -0.060 0.000 1.018 222 T HN 0.177 nan 8.240 nan 0.000 0.521 223 G N 1.239 110.015 108.800 -0.040 0.000 2.160 223 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.244 223 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.244 223 G C 0.873 175.759 174.900 -0.024 0.000 1.022 223 G CA -0.042 45.040 45.100 -0.030 0.000 0.741 223 G HN 1.039 nan 8.290 nan 0.000 0.508 224 A N -0.900 121.907 122.820 -0.022 0.000 2.209 224 A HA 0.538 4.858 4.320 -0.000 0.000 0.212 224 A C 1.210 178.791 177.584 -0.004 0.000 1.158 224 A CA 0.791 52.819 52.037 -0.016 0.000 0.742 224 A CB 0.055 19.043 19.000 -0.020 0.000 0.790 224 A HN 0.770 nan 8.150 nan 0.000 0.472 225 L N 0.296 121.518 121.223 -0.002 0.000 2.282 225 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 225 L C -0.079 176.792 176.870 0.001 0.000 1.033 225 L CA -0.324 54.519 54.840 0.005 0.000 0.807 225 L CB 1.545 43.611 42.059 0.010 0.000 1.209 225 L HN 0.058 nan 8.230 nan 0.000 0.423 226 K N 4.256 124.657 120.400 0.003 0.000 2.292 226 K HA 0.430 4.750 4.320 -0.000 0.000 0.257 226 K C -2.486 174.117 176.600 0.004 0.000 0.940 226 K CA -1.734 54.554 56.287 0.001 0.000 0.811 226 K CB 2.279 34.778 32.500 -0.000 0.000 1.120 226 K HN 0.185 nan 8.250 nan 0.000 0.428 227 P HA 0.082 nan 4.420 nan 0.000 0.266 227 P C -1.022 176.280 177.300 0.003 0.000 1.586 227 P CA -0.418 62.684 63.100 0.004 0.000 1.088 227 P CB 0.117 31.819 31.700 0.003 0.000 1.584 228 D N 2.603 123.005 120.400 0.004 0.000 2.450 228 D HA 0.070 4.709 4.640 -0.000 0.000 0.247 228 D C 0.782 177.084 176.300 0.003 0.000 1.162 228 D CA 0.363 54.365 54.000 0.004 0.000 0.879 228 D CB 0.605 41.408 40.800 0.005 0.000 1.163 228 D HN 0.237 nan 8.370 nan 0.000 0.472 229 M N 2.445 122.046 119.600 0.002 0.000 2.356 229 M HA 0.154 4.633 4.480 -0.000 0.000 0.262 229 M C 1.294 177.595 176.300 0.002 0.000 1.097 229 M CA -0.223 55.078 55.300 0.002 0.000 0.991 229 M CB 0.484 33.085 32.600 0.001 0.000 1.450 229 M HN 0.245 nan 8.290 nan 0.000 0.495 230 K N 0.819 121.221 120.400 0.002 0.000 1.992 230 K HA 0.109 4.429 4.320 -0.000 0.000 0.210 230 K C 1.050 177.651 176.600 0.002 0.000 1.036 230 K CA 0.896 57.184 56.287 0.002 0.000 0.946 230 K CB 0.047 32.548 32.500 0.002 0.000 0.742 230 K HN 0.106 nan 8.250 nan 0.000 0.442 231 N N -0.509 118.193 118.700 0.002 0.000 1.997 231 N HA -0.213 4.526 4.740 -0.000 0.000 0.208 231 N C -0.954 174.558 175.510 0.003 0.000 1.299 231 N CA 1.664 54.715 53.050 0.003 0.000 3.527 231 N CB -0.671 37.818 38.487 0.003 0.000 0.748 231 N HN 0.241 nan 8.380 nan 0.000 0.365 232 K N 1.005 121.407 120.400 0.003 0.000 4.040 232 K HA -0.190 4.130 4.320 -0.000 0.000 0.279 232 K C -0.178 176.425 176.600 0.005 0.000 0.890 232 K CA 1.431 57.720 56.287 0.003 0.000 0.782 232 K CB -1.191 31.310 32.500 0.003 0.000 1.613 232 K HN 0.599 nan 8.250 nan 0.000 0.440 233 T N -0.334 114.224 114.554 0.006 0.000 2.671 233 T HA 0.726 5.076 4.350 -0.000 0.000 0.300 233 T C -1.330 173.376 174.700 0.010 0.000 1.238 233 T CA -0.934 61.171 62.100 0.008 0.000 1.020 233 T CB 1.155 70.028 68.868 0.009 0.000 1.503 233 T HN 0.238 nan 8.240 nan 0.000 0.497 234 I N 2.192 122.770 120.570 0.013 0.000 2.389 234 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 234 I C -0.069 176.057 176.117 0.015 0.000 0.999 234 I CA -0.796 60.512 61.300 0.014 0.000 1.129 234 I CB 1.749 39.760 38.000 0.018 0.000 1.288 234 I HN 0.364 nan 8.210 nan 0.000 0.444 235 K N 5.297 125.704 120.400 0.012 0.000 2.156 235 K HA 0.590 4.909 4.320 -0.000 0.000 0.271 235 K C -1.235 175.372 176.600 0.013 0.000 0.995 235 K CA -0.577 55.717 56.287 0.012 0.000 0.890 235 K CB 2.199 34.704 32.500 0.008 0.000 1.073 235 K HN 0.438 nan 8.250 nan 0.000 0.454 236 V N 4.215 124.138 119.914 0.016 0.000 2.357 236 V HA 0.157 4.276 4.120 -0.000 0.000 0.284 236 V C -1.055 175.048 176.094 0.015 0.000 1.018 236 V CA -0.666 61.645 62.300 0.017 0.000 0.841 236 V CB 1.359 33.199 31.823 0.027 0.000 0.991 236 V HN 0.808 nan 8.190 nan 0.000 0.437 237 D N 5.138 125.543 120.400 0.008 0.000 2.383 237 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 237 D C 1.294 177.598 176.300 0.007 0.000 1.263 237 D CA 0.422 54.424 54.000 0.004 0.000 0.936 237 D CB 1.325 42.123 40.800 -0.004 0.000 1.053 237 D HN 0.525 nan 8.370 nan 0.000 0.507 238 V N 1.902 121.828 119.914 0.020 0.000 2.688 238 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 238 V C 1.777 177.888 176.094 0.029 0.000 1.084 238 V CA 1.146 63.470 62.300 0.041 0.000 1.103 238 V CB -0.422 31.434 31.823 0.054 0.000 0.688 238 V HN 0.361 nan 8.190 nan 0.000 0.480 239 E N 1.418 121.623 120.200 0.009 0.000 2.160 239 E HA -0.187 4.162 4.350 -0.000 0.000 0.195 239 E C 2.020 178.602 176.600 -0.030 0.000 0.991 239 E CA 1.742 58.139 56.400 -0.005 0.000 0.810 239 E CB -0.159 29.536 29.700 -0.010 0.000 0.742 239 E HN 0.739 nan 8.360 nan 0.000 0.466 240 K N -0.467 119.908 120.400 -0.041 0.000 2.358 240 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 240 K C 0.623 177.156 176.600 -0.111 0.000 1.025 240 K CA -0.198 56.049 56.287 -0.066 0.000 1.104 240 K CB 0.540 33.011 32.500 -0.049 0.000 0.855 240 K HN -0.031 nan 8.250 nan 0.000 0.531 241 C N 2.485 121.704 119.300 -0.135 0.000 2.394 241 C HA 0.274 4.733 4.460 -0.000 0.000 0.362 241 C C 1.049 175.633 174.990 -0.676 0.000 1.268 241 C CA -0.648 58.230 59.018 -0.233 0.000 1.828 241 C CB -0.635 27.058 27.740 -0.079 0.000 2.442 241 C HN 0.423 nan 8.230 nan 0.000 0.549 242 M N 5.176 124.388 119.600 -0.648 0.000 2.560 242 M HA 0.420 4.900 4.480 -0.000 0.000 0.297 242 M C 0.009 175.904 176.300 -0.676 0.000 1.201 242 M CA -0.422 54.318 55.300 -0.933 0.000 0.973 242 M CB -1.030 31.366 32.600 -0.339 0.000 1.401 242 M HN 0.618 nan 8.290 nan 0.000 0.497 243 Y N -2.046 118.277 120.300 0.039 0.000 3.477 243 Y HA -0.319 4.231 4.550 -0.001 0.000 0.216 243 Y C 1.586 177.539 175.900 0.089 0.000 1.296 243 Y CA -0.097 58.032 58.100 0.048 0.000 1.535 243 Y CB -3.004 35.486 38.460 0.050 0.000 1.482 243 Y HN 0.737 nan 8.280 nan 0.000 0.597 244 C N -1.992 117.379 119.300 0.117 0.000 2.440 244 C HA 0.441 4.901 4.460 -0.000 0.000 0.278 244 C C 2.466 177.566 174.990 0.183 0.000 1.295 244 C CA 0.632 59.719 59.018 0.114 0.000 1.738 244 C CB -0.487 27.283 27.740 0.049 0.000 1.987 244 C HN 1.943 nan 8.230 nan 0.000 0.492 245 G N 1.221 110.109 108.800 0.147 0.000 2.141 245 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.231 245 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.231 245 G C 0.503 175.499 174.900 0.159 0.000 0.984 245 G CA 0.626 45.809 45.100 0.139 0.000 0.660 245 G HN 0.555 nan 8.290 nan 0.000 0.525 246 N N 0.129 118.898 118.700 0.115 0.000 2.300 246 N HA -0.043 4.696 4.740 -0.000 0.000 0.179 246 N C 2.541 178.105 175.510 0.090 0.000 1.016 246 N CA 2.216 55.321 53.050 0.091 0.000 0.876 246 N CB -0.505 38.021 38.487 0.065 0.000 0.979 246 N HN 0.942 nan 8.380 nan 0.000 0.432 247 C N -1.148 118.212 119.300 0.100 0.000 2.432 247 C HA 0.065 4.525 4.460 -0.000 0.000 0.280 247 C C 2.398 177.464 174.990 0.128 0.000 1.353 247 C CA -0.125 58.949 59.018 0.093 0.000 1.766 247 C CB -1.910 25.881 27.740 0.085 0.000 1.924 247 C HN 0.405 nan 8.230 nan 0.000 0.509 248 Y N 2.727 123.046 120.300 0.032 0.000 2.395 248 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 248 Y C 2.484 178.404 175.900 0.034 0.000 1.123 248 Y CA 1.810 59.930 58.100 0.033 0.000 1.227 248 Y CB -0.624 37.867 38.460 0.053 0.000 1.012 248 Y HN 0.334 nan 8.280 nan 0.000 0.552 249 T N 0.272 114.843 114.554 0.028 0.000 2.833 249 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 249 T C 1.759 176.445 174.700 -0.022 0.000 1.054 249 T CA 1.522 63.611 62.100 -0.020 0.000 1.135 249 T CB -0.119 68.769 68.868 0.033 0.000 0.869 249 T HN 0.226 nan 8.240 nan 0.000 0.466 250 M N -0.047 119.545 119.600 -0.014 0.000 2.388 250 M HA 0.244 4.723 4.480 -0.000 0.000 0.265 250 M C 0.946 177.222 176.300 -0.041 0.000 1.088 250 M CA 0.197 55.490 55.300 -0.012 0.000 1.134 250 M CB -0.623 31.982 32.600 0.009 0.000 1.384 250 M HN 0.298 nan 8.290 nan 0.000 0.447 251 c N 2.453 121.006 118.600 -0.078 0.000 2.599 251 c HA 0.454 5.024 4.570 -0.000 0.000 0.354 251 c C -1.656 172.335 174.090 -0.165 0.000 1.092 251 c CA -1.154 55.129 56.329 -0.077 0.000 1.280 251 c CB 1.505 44.009 42.510 -0.010 0.000 1.829 251 c HN 0.187 nan 8.230 nan 0.000 0.454 252 P HA 0.080 nan 4.420 nan 0.000 0.231 252 P C 0.979 178.297 177.300 0.030 0.000 1.158 252 P CA 1.241 64.218 63.100 -0.206 0.000 0.763 252 P CB 0.013 31.641 31.700 -0.119 0.000 0.805 253 G N -0.610 108.219 108.800 0.048 0.000 3.702 253 G HA2 0.230 4.190 3.960 -0.000 0.000 0.288 253 G HA3 0.230 4.190 3.960 -0.000 0.000 0.288 253 G C 0.555 175.531 174.900 0.126 0.000 1.193 253 G CA -0.068 45.083 45.100 0.086 0.000 0.952 253 G HN 0.047 nan 8.290 nan 0.000 0.544 254 M N 1.589 121.335 119.600 0.244 0.000 3.200 254 M HA 0.249 4.728 4.480 -0.000 0.000 0.335 254 M C -2.924 173.517 176.300 0.235 0.000 1.446 254 M CA -1.939 53.498 55.300 0.228 0.000 0.691 254 M CB 1.220 33.938 32.600 0.197 0.000 1.409 254 M HN -0.078 nan 8.290 nan 0.000 0.488 255 P HA 0.162 nan 4.420 nan 0.000 0.276 255 P C 0.583 177.813 177.300 -0.115 0.000 1.264 255 P CA -0.063 62.864 63.100 -0.289 0.000 0.769 255 P CB 0.296 31.844 31.700 -0.254 0.000 0.840 256 L N 0.667 121.817 121.223 -0.120 0.000 2.685 256 L HA 0.441 4.781 4.340 -0.000 0.000 0.233 256 L C -0.101 176.706 176.870 -0.104 0.000 1.173 256 L CA -0.445 54.327 54.840 -0.112 0.000 0.961 256 L CB -0.625 41.324 42.059 -0.183 0.000 1.217 256 L HN -0.055 nan 8.230 nan 0.000 0.478 257 F N 2.203 121.980 119.950 -0.289 0.000 2.494 257 F HA 0.185 4.712 4.527 -0.000 0.000 0.369 257 F C 0.454 176.216 175.800 -0.063 0.000 1.098 257 F CA -0.265 57.650 58.000 -0.142 0.000 1.154 257 F CB 0.442 39.346 39.000 -0.159 0.000 1.103 257 F HN 0.156 nan 8.300 nan 0.000 0.549 258 D N 7.032 127.465 120.400 0.055 0.000 2.440 258 D HA 0.276 4.915 4.640 -0.000 0.000 0.252 258 D C -2.002 174.326 176.300 0.048 0.000 1.180 258 D CA -2.521 51.500 54.000 0.036 0.000 0.894 258 D CB 1.720 42.512 40.800 -0.014 0.000 1.111 258 D HN 0.079 nan 8.370 nan 0.000 0.544 259 P HA -0.144 nan 4.420 nan 0.000 0.217 259 P C 0.932 178.287 177.300 0.092 0.000 1.148 259 P CA 0.995 64.137 63.100 0.070 0.000 0.828 259 P CB 0.470 32.190 31.700 0.032 0.000 0.783 260 E N -1.250 118.990 120.200 0.067 0.000 2.216 260 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 260 E C 1.360 178.029 176.600 0.116 0.000 0.988 260 E CA 0.839 57.288 56.400 0.082 0.000 0.834 260 E CB -0.636 29.084 29.700 0.034 0.000 0.772 260 E HN 0.496 nan 8.360 nan 0.000 0.479 261 N N 0.341 119.075 118.700 0.056 0.000 2.294 261 N HA -0.016 4.724 4.740 -0.000 0.000 0.186 261 N C -0.364 175.210 175.510 0.107 0.000 1.107 261 N CA -0.251 52.780 53.050 -0.032 0.000 0.884 261 N CB 0.686 39.064 38.487 -0.181 0.000 1.030 261 N HN -0.042 nan 8.380 nan 0.000 0.482 262 D N 0.571 121.067 120.400 0.160 0.000 2.424 262 D HA 0.259 4.898 4.640 -0.000 0.000 0.244 262 D C 0.575 177.086 176.300 0.352 0.000 1.134 262 D CA 0.729 54.828 54.000 0.166 0.000 0.881 262 D CB 1.567 42.392 40.800 0.043 0.000 1.191 262 D HN 0.251 nan 8.370 nan 0.000 0.445 263 G N -0.568 108.422 108.800 0.317 0.000 2.753 263 G HA2 0.672 4.632 3.960 -0.000 0.000 0.303 263 G HA3 0.672 4.632 3.960 -0.000 0.000 0.303 263 G C -1.826 173.059 174.900 -0.024 0.000 1.242 263 G CA -0.294 44.887 45.100 0.134 0.000 0.810 263 G HN 0.586 nan 8.290 nan 0.000 0.515 264 A N -1.101 121.615 122.820 -0.173 0.000 2.393 264 A HA 0.917 5.237 4.320 -0.000 0.000 0.306 264 A C 0.089 177.600 177.584 -0.122 0.000 1.050 264 A CA 0.264 52.218 52.037 -0.137 0.000 0.724 264 A CB 1.333 20.227 19.000 -0.176 0.000 1.248 264 A HN 2.118 nan 8.150 nan 0.000 0.424 265 A N 1.477 124.259 122.820 -0.063 0.000 2.302 265 A HA 0.721 5.041 4.320 -0.000 0.000 0.285 265 A C -0.377 177.162 177.584 -0.074 0.000 1.105 265 A CA -0.289 51.716 52.037 -0.053 0.000 0.816 265 A CB 0.109 19.093 19.000 -0.027 0.000 1.067 265 A HN 0.756 nan 8.150 nan 0.000 0.489 266 I N 1.886 122.414 120.570 -0.069 0.000 2.355 266 I HA 0.295 4.465 4.170 -0.000 0.000 0.288 266 I C -0.134 175.964 176.117 -0.030 0.000 0.999 266 I CA 0.205 61.474 61.300 -0.051 0.000 1.163 266 I CB 1.386 39.363 38.000 -0.039 0.000 1.316 266 I HN 0.643 nan 8.210 nan 0.000 0.454 267 M N 5.896 125.477 119.600 -0.031 0.000 2.654 267 M HA 0.723 5.203 4.480 -0.000 0.000 0.310 267 M C -0.752 175.537 176.300 -0.019 0.000 1.211 267 M CA -0.941 54.344 55.300 -0.025 0.000 0.947 267 M CB 2.535 35.116 32.600 -0.032 0.000 1.647 267 M HN 0.296 nan 8.290 nan 0.000 0.481 268 V N -0.121 119.784 119.914 -0.015 0.000 3.087 268 V HA 0.735 4.855 4.120 -0.000 0.000 0.306 268 V C -0.060 176.019 176.094 -0.026 0.000 1.187 268 V CA 0.330 62.619 62.300 -0.020 0.000 0.999 268 V CB 2.278 34.123 31.823 0.037 0.000 1.049 268 V HN 1.013 nan 8.190 nan 0.000 0.431 269 G N 3.333 112.079 108.800 -0.089 0.000 2.248 269 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.263 269 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.263 269 G C 0.292 175.148 174.900 -0.072 0.000 1.082 269 G CA 0.245 45.285 45.100 -0.100 0.000 0.863 269 G HN 1.577 nan 8.290 nan 0.000 0.495 270 G N -0.754 107.990 108.800 -0.093 0.000 2.412 270 G HA2 0.661 4.621 3.960 -0.000 0.000 0.318 270 G HA3 0.661 4.621 3.960 -0.000 0.000 0.318 270 G C -0.351 174.484 174.900 -0.108 0.000 1.146 270 G CA -0.330 44.721 45.100 -0.081 0.000 0.882 270 G HN 0.474 nan 8.290 nan 0.000 0.501 271 K N 1.385 121.732 120.400 -0.088 0.000 2.464 271 K HA 0.511 4.831 4.320 -0.000 0.000 0.253 271 K C 0.051 176.603 176.600 -0.079 0.000 0.933 271 K CA -0.763 55.466 56.287 -0.096 0.000 0.801 271 K CB 1.967 34.416 32.500 -0.086 0.000 1.271 271 K HN 0.364 nan 8.250 nan 0.000 0.430 272 L N 0.882 122.054 121.223 -0.085 0.000 2.453 272 L HA 0.141 4.480 4.340 -0.000 0.000 0.190 272 L C 0.817 177.658 176.870 -0.049 0.000 1.093 272 L CA -0.091 54.711 54.840 -0.064 0.000 0.834 272 L CB -0.069 41.949 42.059 -0.069 0.000 1.090 272 L HN 0.695 nan 8.230 nan 0.000 0.489 273 S N 0.317 115.983 115.700 -0.056 0.000 2.560 273 S HA -0.049 4.420 4.470 -0.000 0.000 0.276 273 S C 0.838 175.411 174.600 -0.044 0.000 1.350 273 S CA -0.162 58.013 58.200 -0.043 0.000 1.024 273 S CB 0.557 63.730 63.200 -0.045 0.000 0.864 273 S HN 0.213 nan 8.310 nan 0.000 0.536 274 E N 0.781 120.957 120.200 -0.040 0.000 2.447 274 E HA 0.165 4.514 4.350 -0.000 0.000 0.195 274 E C 0.928 177.500 176.600 -0.047 0.000 1.028 274 E CA 0.453 56.825 56.400 -0.046 0.000 0.876 274 E CB -0.281 29.384 29.700 -0.058 0.000 0.885 274 E HN 0.820 nan 8.360 nan 0.000 0.500 275 A N 1.680 124.475 122.820 -0.042 0.000 2.566 275 A HA -0.018 4.302 4.320 -0.000 0.000 0.245 275 A C 0.697 178.257 177.584 -0.040 0.000 1.056 275 A CA 0.588 52.601 52.037 -0.040 0.000 0.757 275 A CB -0.238 18.741 19.000 -0.033 0.000 0.979 275 A HN 0.373 nan 8.150 nan 0.000 0.508 276 R N -0.518 119.960 120.500 -0.037 0.000 2.299 276 R HA -0.288 4.052 4.340 -0.000 0.000 0.153 276 R C 0.620 176.905 176.300 -0.026 0.000 0.885 276 R CA 2.302 58.386 56.100 -0.026 0.000 1.883 276 R CB -1.156 29.136 30.300 -0.014 0.000 0.864 276 R HN 1.088 nan 8.270 nan 0.000 0.666 277 R N 0.295 120.776 120.500 -0.032 0.000 2.740 277 R HA 0.579 4.918 4.340 -0.000 0.000 0.273 277 R C -0.643 175.634 176.300 -0.038 0.000 0.998 277 R CA -0.970 55.110 56.100 -0.033 0.000 0.900 277 R CB 1.106 31.388 30.300 -0.030 0.000 1.223 277 R HN -0.035 nan 8.270 nan 0.000 0.466 278 M N 2.811 122.390 119.600 -0.034 0.000 2.252 278 M HA 0.183 4.663 4.480 -0.000 0.000 0.333 278 M C -1.765 174.515 176.300 -0.033 0.000 1.111 278 M CA -1.176 54.105 55.300 -0.032 0.000 1.140 278 M CB 0.407 32.991 32.600 -0.026 0.000 1.538 278 M HN 0.518 nan 8.290 nan 0.000 0.448 279 P HA 0.062 nan 4.420 nan 0.000 0.268 279 P C -1.177 176.111 177.300 -0.020 0.000 1.208 279 P CA 0.204 63.287 63.100 -0.028 0.000 0.777 279 P CB 0.572 32.261 31.700 -0.017 0.000 0.875 280 E N 1.014 121.201 120.200 -0.023 0.000 2.331 280 E HA 0.453 4.802 4.350 -0.000 0.000 0.275 280 E C -1.099 175.501 176.600 0.000 0.000 0.895 280 E CA -0.716 55.679 56.400 -0.007 0.000 0.753 280 E CB 0.959 30.651 29.700 -0.013 0.000 1.216 280 E HN 0.228 nan 8.360 nan 0.000 0.434 281 L N 2.147 123.388 121.223 0.030 0.000 2.417 281 L HA 0.371 4.710 4.340 -0.000 0.000 0.268 281 L C 0.261 177.143 176.870 0.021 0.000 1.158 281 L CA -0.312 54.551 54.840 0.038 0.000 0.819 281 L CB 1.176 43.282 42.059 0.077 0.000 1.112 281 L HN 0.495 nan 8.230 nan 0.000 0.458 282 S N 1.086 116.791 115.700 0.009 0.000 2.585 282 S HA 0.318 4.788 4.470 -0.000 0.000 0.273 282 S C -0.342 174.253 174.600 -0.008 0.000 1.339 282 S CA -0.540 57.657 58.200 -0.005 0.000 1.028 282 S CB 0.823 64.011 63.200 -0.019 0.000 0.906 282 S HN 0.351 nan 8.310 nan 0.000 0.528 283 K N 1.137 121.524 120.400 -0.020 0.000 2.345 283 K HA 0.463 4.783 4.320 -0.000 0.000 0.255 283 K C -1.204 175.352 176.600 -0.073 0.000 0.934 283 K CA -0.640 55.606 56.287 -0.068 0.000 0.801 283 K CB 1.513 33.926 32.500 -0.145 0.000 1.137 283 K HN 0.297 nan 8.250 nan 0.000 0.424 284 V N 3.607 123.479 119.914 -0.071 0.000 2.529 284 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 284 V C 1.065 177.142 176.094 -0.027 0.000 1.028 284 V CA 0.147 62.417 62.300 -0.050 0.000 1.074 284 V CB 0.446 32.237 31.823 -0.053 0.000 0.958 284 V HN 0.784 nan 8.190 nan 0.000 0.481 285 V N 2.851 122.777 119.914 0.019 0.000 3.539 285 V HA 0.351 4.471 4.120 -0.000 0.000 0.262 285 V C 0.335 176.488 176.094 0.098 0.000 1.381 285 V CA 0.088 62.463 62.300 0.125 0.000 1.060 285 V CB 0.787 32.696 31.823 0.144 0.000 0.842 285 V HN 0.444 nan 8.190 nan 0.000 0.445 286 V N 2.396 122.303 119.914 -0.011 0.000 2.378 286 V HA 0.438 4.557 4.120 -0.000 0.000 0.288 286 V C -1.605 174.434 176.094 -0.091 0.000 1.016 286 V CA -1.082 61.154 62.300 -0.108 0.000 0.840 286 V CB 1.506 33.190 31.823 -0.230 0.000 0.994 286 V HN 0.161 nan 8.190 nan 0.000 0.431 287 P HA -0.044 nan 4.420 nan 0.000 0.216 287 P C -0.345 176.995 177.300 0.065 0.000 1.153 287 P CA 1.034 64.101 63.100 -0.055 0.000 0.844 287 P CB 0.297 31.879 31.700 -0.196 0.000 0.787 288 W N -0.047 121.150 121.300 -0.171 0.000 3.624 288 W HA 0.442 5.102 4.660 -0.000 0.000 0.312 288 W C -1.913 174.550 176.519 -0.094 0.000 1.203 288 W CA -0.853 56.421 57.345 -0.119 0.000 1.225 288 W CB 1.242 30.634 29.460 -0.114 0.000 1.321 288 W HN -0.273 nan 8.180 nan 0.000 0.506 289 V N 3.788 123.194 119.914 -0.846 0.000 2.864 289 V HA 0.795 4.915 4.120 -0.000 0.000 0.314 289 V C -2.459 172.733 176.094 -1.503 0.000 1.073 289 V CA -2.730 59.004 62.300 -0.944 0.000 0.956 289 V CB 1.655 33.272 31.823 -0.342 0.000 1.023 289 V HN 0.451 nan 8.190 nan 0.000 0.435 290 P HA 0.210 nan 4.420 nan 0.000 0.276 290 P C -0.711 176.482 177.300 -0.178 0.000 1.244 290 P CA -0.394 62.266 63.100 -0.733 0.000 0.801 290 P CB 0.572 32.087 31.700 -0.308 0.000 1.006 291 N N 1.823 120.556 118.700 0.055 0.000 2.405 291 N HA 0.056 4.796 4.740 -0.000 0.000 0.260 291 N C -0.328 175.112 175.510 -0.117 0.000 1.152 291 N CA 0.381 53.571 53.050 0.233 0.000 0.948 291 N CB 0.140 38.851 38.487 0.373 0.000 1.111 291 N HN 0.374 nan 8.380 nan 0.000 0.485 292 E N 2.912 122.736 120.200 -0.626 0.000 3.037 292 E HA 0.265 4.615 4.350 -0.000 0.000 0.220 292 E C -2.423 173.395 176.600 -1.303 0.000 1.142 292 E CA -1.611 54.369 56.400 -0.701 0.000 0.888 292 E CB 1.137 30.603 29.700 -0.389 0.000 1.329 292 E HN 0.324 nan 8.360 nan 0.000 0.409 293 P HA -0.001 nan 4.420 nan 0.000 0.269 293 P C -1.825 175.181 177.300 -0.490 0.000 1.209 293 P CA -0.828 61.668 63.100 -1.007 0.000 0.776 293 P CB 0.489 31.949 31.700 -0.400 0.000 0.876 294 P HA 0.171 nan 4.420 nan 0.000 0.252 294 P C 0.806 178.070 177.300 -0.061 0.000 1.211 294 P CA 0.732 63.700 63.100 -0.221 0.000 0.824 294 P CB 0.676 32.350 31.700 -0.044 0.000 1.077 295 R N -1.592 118.865 120.500 -0.071 0.000 2.397 295 R HA 0.114 4.454 4.340 -0.000 0.000 0.241 295 R C 0.137 176.571 176.300 0.223 0.000 0.914 295 R CA -0.256 55.910 56.100 0.109 0.000 1.071 295 R CB -0.380 29.944 30.300 0.041 0.000 1.116 295 R HN 0.223 nan 8.270 nan 0.000 0.524 296 W N 1.623 122.903 121.300 -0.033 0.000 6.351 296 W HA -0.142 4.518 4.660 -0.001 0.000 0.403 296 W C -1.503 174.983 176.519 -0.055 0.000 1.540 296 W CA 0.173 57.487 57.345 -0.052 0.000 1.055 296 W CB -1.207 28.209 29.460 -0.073 0.000 2.721 296 W HN 0.142 nan 8.180 nan 0.000 1.542 297 P HA -0.252 nan 4.420 nan 0.000 0.214 297 P C 1.569 178.878 177.300 0.016 0.000 1.163 297 P CA 2.894 66.010 63.100 0.027 0.000 0.889 297 P CB -0.191 31.500 31.700 -0.014 0.000 0.790 298 T N 0.781 115.343 114.554 0.014 0.000 2.720 298 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 298 T C 1.951 176.711 174.700 0.100 0.000 1.037 298 T CA 1.112 63.225 62.100 0.021 0.000 1.144 298 T CB -0.992 67.894 68.868 0.030 0.000 0.864 298 T HN 0.044 nan 8.240 nan 0.000 0.444 299 L N 0.946 122.233 121.223 0.106 0.000 1.976 299 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 299 L C 2.563 179.479 176.870 0.075 0.000 1.071 299 L CA 1.377 56.274 54.840 0.096 0.000 0.746 299 L CB -0.482 41.615 42.059 0.062 0.000 0.890 299 L HN 0.082 nan 8.230 nan 0.000 0.432 300 V N 0.249 120.198 119.914 0.058 0.000 2.317 300 V HA -0.400 3.720 4.120 -0.000 0.000 0.251 300 V C 2.562 178.657 176.094 0.002 0.000 1.065 300 V CA 2.391 64.707 62.300 0.027 0.000 1.049 300 V CB -0.781 31.064 31.823 0.037 0.000 0.651 300 V HN 0.509 nan 8.190 nan 0.000 0.450 301 K N -0.833 119.541 120.400 -0.042 0.000 2.032 301 K HA -0.230 4.089 4.320 -0.000 0.000 0.209 301 K C 2.159 178.664 176.600 -0.158 0.000 1.048 301 K CA 2.165 58.367 56.287 -0.141 0.000 0.927 301 K CB -0.372 31.970 32.500 -0.263 0.000 0.712 301 K HN 0.553 nan 8.250 nan 0.000 0.441 302 Y N -0.074 120.221 120.300 -0.007 0.000 2.314 302 Y HA -0.164 4.386 4.550 -0.000 0.000 0.293 302 Y C 2.165 178.062 175.900 -0.004 0.000 1.129 302 Y CA 0.635 58.732 58.100 -0.005 0.000 1.201 302 Y CB 0.180 38.633 38.460 -0.011 0.000 0.999 302 Y HN -0.106 nan 8.280 nan 0.000 0.541 303 V N 0.136 120.121 119.914 0.118 0.000 2.307 303 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 303 V C 2.287 178.399 176.094 0.030 0.000 1.045 303 V CA 1.919 64.252 62.300 0.056 0.000 1.024 303 V CB -0.457 31.373 31.823 0.011 0.000 0.651 303 V HN 0.281 nan 8.190 nan 0.000 0.449 304 K N -0.254 120.153 120.400 0.012 0.000 2.002 304 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 304 K C 2.351 178.956 176.600 0.009 0.000 1.048 304 K CA 1.916 58.200 56.287 -0.006 0.000 0.930 304 K CB -0.201 32.297 32.500 -0.003 0.000 0.714 304 K HN 0.474 nan 8.250 nan 0.000 0.438 305 Q N 0.594 120.403 119.800 0.014 0.000 2.062 305 Q HA -0.225 4.114 4.340 -0.000 0.000 0.209 305 Q C 2.030 178.064 176.000 0.057 0.000 0.996 305 Q CA 2.261 58.079 55.803 0.026 0.000 0.859 305 Q CB -0.157 28.595 28.738 0.022 0.000 0.920 305 Q HN 0.379 nan 8.270 nan 0.000 0.415 306 I N 0.347 120.970 120.570 0.089 0.000 2.142 306 I HA -0.301 3.869 4.170 -0.000 0.000 0.240 306 I C 2.483 178.691 176.117 0.151 0.000 1.078 306 I CA 0.918 62.291 61.300 0.122 0.000 1.343 306 I CB -0.324 37.768 38.000 0.154 0.000 1.046 306 I HN 0.345 nan 8.210 nan 0.000 0.405 307 L N 0.707 121.991 121.223 0.101 0.000 2.013 307 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 307 L C 2.470 179.427 176.870 0.144 0.000 1.073 307 L CA 1.909 56.827 54.840 0.129 0.000 0.753 307 L CB -0.306 41.742 42.059 -0.020 0.000 0.890 307 L HN 0.242 nan 8.230 nan 0.000 0.432 308 E N -0.390 119.827 120.200 0.027 0.000 2.152 308 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 308 E C 2.144 178.720 176.600 -0.040 0.000 0.983 308 E CA 0.798 57.191 56.400 -0.013 0.000 0.818 308 E CB -0.145 29.560 29.700 0.009 0.000 0.758 308 E HN 0.701 nan 8.360 nan 0.000 0.467 309 A N 1.373 124.198 122.820 0.007 0.000 1.835 309 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 309 A C 1.931 179.398 177.584 -0.196 0.000 1.199 309 A CA 1.588 53.625 52.037 -0.001 0.000 0.615 309 A CB -1.314 17.743 19.000 0.095 0.000 0.838 309 A HN 0.570 nan 8.150 nan 0.000 0.444 310 W N 0.933 121.922 121.300 -0.518 0.000 2.304 310 W HA -0.225 4.435 4.660 0.000 0.000 0.315 310 W C 2.295 178.370 176.519 -0.741 0.000 1.233 310 W CA 2.633 59.293 57.345 -1.142 0.000 1.261 310 W CB -0.541 28.604 29.460 -0.526 0.000 1.150 310 W HN 0.413 nan 8.180 nan 0.000 0.494 311 A N 1.297 123.622 122.820 -0.826 0.000 1.884 311 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 311 A C 2.231 179.402 177.584 -0.689 0.000 1.197 311 A CA 3.317 54.764 52.037 -0.985 0.000 0.637 311 A CB -1.762 16.978 19.000 -0.432 0.000 0.827 311 A HN 0.700 nan 8.150 nan 0.000 0.450 312 A N -0.407 122.152 122.820 -0.436 0.000 1.940 312 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 312 A C 1.781 179.174 177.584 -0.319 0.000 1.176 312 A CA 2.181 54.045 52.037 -0.289 0.000 0.631 312 A CB -0.560 18.345 19.000 -0.158 0.000 0.814 312 A HN 0.623 nan 8.150 nan 0.000 0.446 313 N N -0.919 117.498 118.700 -0.471 0.000 2.322 313 N HA 0.328 5.068 4.740 -0.000 0.000 0.181 313 N C 0.408 175.667 175.510 -0.418 0.000 1.088 313 N CA 0.651 53.510 53.050 -0.319 0.000 0.885 313 N CB 0.013 38.487 38.487 -0.022 0.000 1.013 313 N HN 0.432 nan 8.380 nan 0.000 0.472 314 A N 0.700 123.059 122.820 -0.769 0.000 2.388 314 A HA 0.299 4.619 4.320 -0.000 0.000 0.257 314 A C 0.349 177.747 177.584 -0.310 0.000 1.095 314 A CA -0.461 51.220 52.037 -0.593 0.000 0.791 314 A CB 0.224 18.715 19.000 -0.849 0.000 1.029 314 A HN 0.118 nan 8.150 nan 0.000 0.489 315 N N 0.661 119.286 118.700 -0.125 0.000 2.354 315 N HA 0.083 4.822 4.740 -0.000 0.000 0.246 315 N C 0.060 175.506 175.510 -0.107 0.000 1.285 315 N CA -0.064 52.937 53.050 -0.081 0.000 0.925 315 N CB 0.338 38.824 38.487 -0.002 0.000 1.174 315 N HN 0.680 nan 8.380 nan 0.000 0.478 316 K N 0.863 121.193 120.400 -0.116 0.000 2.436 316 K HA -0.092 4.228 4.320 -0.000 0.000 0.282 316 K C -0.129 176.346 176.600 -0.208 0.000 1.044 316 K CA 0.386 56.533 56.287 -0.233 0.000 1.028 316 K CB -0.149 32.186 32.500 -0.275 0.000 0.919 316 K HN 0.550 nan 8.250 nan 0.000 0.474 317 H N 0.595 119.705 119.070 0.066 0.000 3.882 317 H HA -0.198 4.358 4.556 -0.000 0.000 0.165 317 H C -0.510 174.807 175.328 -0.019 0.000 0.896 317 H CA 1.126 57.181 56.048 0.012 0.000 1.243 317 H CB -1.060 28.748 29.762 0.076 0.000 0.958 317 H HN 0.798 nan 8.280 nan 0.000 0.400 318 E N 2.875 123.135 120.200 0.100 0.000 1.909 318 E HA 0.057 4.407 4.350 -0.000 0.000 0.253 318 E C 0.486 177.247 176.600 0.268 0.000 1.268 318 E CA -0.050 56.435 56.400 0.142 0.000 0.999 318 E CB 0.221 29.997 29.700 0.127 0.000 1.072 318 E HN 0.255 nan 8.360 nan 0.000 0.428 319 R N 1.707 122.296 120.500 0.147 0.000 2.980 319 R HA -0.038 4.302 4.340 -0.000 0.000 0.285 319 R C 1.581 177.902 176.300 0.036 0.000 1.072 319 R CA -0.345 55.788 56.100 0.056 0.000 1.203 319 R CB 0.328 30.548 30.300 -0.133 0.000 1.163 319 R HN 0.516 nan 8.270 nan 0.000 0.545 320 L N 0.714 121.708 121.223 -0.381 0.000 2.027 320 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 320 L C 2.202 179.010 176.870 -0.103 0.000 1.074 320 L CA 1.263 55.875 54.840 -0.380 0.000 0.745 320 L CB -0.226 41.462 42.059 -0.618 0.000 0.898 320 L HN 0.610 nan 8.230 nan 0.000 0.433 321 I N 0.014 120.485 120.570 -0.166 0.000 2.454 321 I HA -0.282 3.887 4.170 -0.000 0.000 0.254 321 I C 2.179 178.224 176.117 -0.119 0.000 1.156 321 I CA 1.545 62.746 61.300 -0.165 0.000 1.433 321 I CB -0.212 37.717 38.000 -0.118 0.000 1.082 321 I HN 0.343 nan 8.210 nan 0.000 0.432 322 E N -1.024 119.161 120.200 -0.026 0.000 2.051 322 E HA -0.244 4.105 4.350 -0.000 0.000 0.189 322 E C 1.794 178.453 176.600 0.099 0.000 0.979 322 E CA 1.269 57.684 56.400 0.025 0.000 0.803 322 E CB -0.444 29.290 29.700 0.057 0.000 0.761 322 E HN 0.586 nan 8.360 nan 0.000 0.451 323 W N 1.573 122.867 121.300 -0.010 0.000 2.290 323 W HA -0.311 4.348 4.660 -0.001 0.000 0.323 323 W C 2.036 178.495 176.519 -0.100 0.000 1.260 323 W CA 1.561 58.921 57.345 0.025 0.000 1.266 323 W CB -0.845 28.740 29.460 0.208 0.000 1.149 323 W HN -0.129 nan 8.180 nan 0.000 0.482 324 V N 1.145 120.894 119.914 -0.275 0.000 2.332 324 V HA -0.347 3.772 4.120 -0.000 0.000 0.248 324 V C 2.227 178.009 176.094 -0.519 0.000 1.055 324 V CA 2.448 64.328 62.300 -0.700 0.000 1.038 324 V CB -1.111 30.004 31.823 -1.181 0.000 0.651 324 V HN 0.089 nan 8.190 nan 0.000 0.450 325 D N -0.517 119.694 120.400 -0.315 0.000 2.172 325 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 325 D C 2.281 178.488 176.300 -0.155 0.000 0.999 325 D CA 1.400 55.283 54.000 -0.196 0.000 0.856 325 D CB -0.246 40.493 40.800 -0.103 0.000 0.934 325 D HN 0.347 nan 8.370 nan 0.000 0.453 326 R N 0.518 120.940 120.500 -0.131 0.000 2.052 326 R HA -0.015 4.324 4.340 -0.000 0.000 0.226 326 R C 2.613 178.833 176.300 -0.133 0.000 1.145 326 R CA 0.786 56.838 56.100 -0.079 0.000 0.952 326 R CB -0.202 30.106 30.300 0.013 0.000 0.847 326 R HN 0.298 nan 8.270 nan 0.000 0.431 327 I N -1.941 118.480 120.570 -0.247 0.000 2.716 327 I HA 0.224 4.393 4.170 -0.000 0.000 0.259 327 I C 0.764 176.742 176.117 -0.231 0.000 1.172 327 I CA 0.800 61.944 61.300 -0.260 0.000 1.478 327 I CB -0.317 37.425 38.000 -0.429 0.000 1.104 327 I HN 0.268 nan 8.210 nan 0.000 0.439 328 G N 0.508 109.124 108.800 -0.306 0.000 2.758 328 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 328 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 328 G C -0.449 174.321 174.900 -0.216 0.000 1.389 328 G CA -0.081 44.873 45.100 -0.243 0.000 0.845 328 G HN 0.482 nan 8.290 nan 0.000 0.572 329 W N 0.234 121.536 121.300 0.004 0.000 2.436 329 W HA 0.159 4.819 4.660 -0.000 0.000 0.284 329 W C 2.491 179.172 176.519 0.270 0.000 1.225 329 W CA 1.072 58.508 57.345 0.152 0.000 1.271 329 W CB -0.043 29.532 29.460 0.190 0.000 1.114 329 W HN 0.830 nan 8.180 nan 0.000 0.559 330 E N 0.592 120.972 120.200 0.301 0.000 2.035 330 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 330 E C 2.062 178.778 176.600 0.193 0.000 1.025 330 E CA 1.662 58.172 56.400 0.185 0.000 0.835 330 E CB -0.471 29.271 29.700 0.070 0.000 0.764 330 E HN 0.083 nan 8.360 nan 0.000 0.457 331 R N -0.249 120.305 120.500 0.090 0.000 2.189 331 R HA -0.054 4.285 4.340 -0.000 0.000 0.223 331 R C 2.259 178.557 176.300 -0.004 0.000 1.092 331 R CA 0.657 56.773 56.100 0.026 0.000 0.989 331 R CB -0.511 29.758 30.300 -0.051 0.000 0.876 331 R HN 0.262 nan 8.270 nan 0.000 0.457 332 F N 0.814 120.686 119.950 -0.130 0.000 2.113 332 F HA -0.143 4.383 4.527 -0.000 0.000 0.297 332 F C 1.788 177.560 175.800 -0.047 0.000 1.103 332 F CA 1.276 59.124 58.000 -0.252 0.000 1.248 332 F CB -0.374 38.439 39.000 -0.312 0.000 0.999 332 F HN -0.199 nan 8.300 nan 0.000 0.475 333 F N 1.119 121.139 119.950 0.116 0.000 2.134 333 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 333 F C 2.431 178.218 175.800 -0.022 0.000 1.097 333 F CA 1.828 59.859 58.000 0.052 0.000 1.264 333 F CB -0.840 38.291 39.000 0.218 0.000 1.001 333 F HN 0.019 nan 8.300 nan 0.000 0.479 334 E N -0.089 120.218 120.200 0.180 0.000 2.058 334 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 334 E C 2.091 178.720 176.600 0.047 0.000 0.997 334 E CA 1.231 57.694 56.400 0.104 0.000 0.801 334 E CB -0.290 29.462 29.700 0.087 0.000 0.746 334 E HN 0.183 nan 8.360 nan 0.000 0.450 335 L N 0.346 121.572 121.223 0.004 0.000 2.156 335 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 335 L C 2.530 179.397 176.870 -0.005 0.000 1.095 335 L CA 1.865 56.726 54.840 0.035 0.000 0.770 335 L CB -0.847 41.289 42.059 0.129 0.000 0.914 335 L HN 0.267 nan 8.230 nan 0.000 0.439 336 T N -4.628 109.829 114.554 -0.161 0.000 3.081 336 T HA 0.255 4.605 4.350 -0.000 0.000 0.255 336 T C 1.504 176.187 174.700 -0.028 0.000 1.113 336 T CA 0.462 62.461 62.100 -0.169 0.000 1.082 336 T CB -0.030 68.537 68.868 -0.500 0.000 0.939 336 T HN 0.372 nan 8.240 nan 0.000 0.506 337 G N 1.282 110.095 108.800 0.022 0.000 2.143 337 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 337 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 337 G C -0.083 174.911 174.900 0.157 0.000 0.991 337 G CA 0.251 45.407 45.100 0.093 0.000 0.689 337 G HN 0.621 nan 8.290 nan 0.000 0.522 338 L N -0.244 121.087 121.223 0.180 0.000 2.399 338 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 338 L C 0.650 177.752 176.870 0.387 0.000 1.089 338 L CA -0.754 54.246 54.840 0.268 0.000 0.802 338 L CB 1.292 43.494 42.059 0.239 0.000 1.180 338 L HN 0.130 nan 8.230 nan 0.000 0.454 339 E N 1.161 121.536 120.200 0.291 0.000 2.151 339 E HA 0.224 4.573 4.350 -0.000 0.000 0.275 339 E C -1.459 175.222 176.600 0.136 0.000 0.936 339 E CA -0.727 55.792 56.400 0.198 0.000 0.777 339 E CB 1.511 31.279 29.700 0.113 0.000 1.108 339 E HN 0.299 nan 8.360 nan 0.000 0.401 340 F N 3.874 123.693 119.950 -0.219 0.000 2.472 340 F HA 0.117 4.644 4.527 -0.000 0.000 0.364 340 F C 0.387 176.104 175.800 -0.139 0.000 1.090 340 F CA 0.167 57.934 58.000 -0.387 0.000 1.188 340 F CB 0.585 39.148 39.000 -0.728 0.000 1.105 340 F HN 0.297 nan 8.300 nan 0.000 0.536 341 T N 1.426 115.719 114.554 -0.436 0.000 2.910 341 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 341 T C 0.613 175.132 174.700 -0.302 0.000 1.050 341 T CA -0.354 61.647 62.100 -0.165 0.000 1.011 341 T CB 1.552 70.468 68.868 0.081 0.000 1.195 341 T HN 0.579 nan 8.240 nan 0.000 0.540 342 Q N 0.134 119.864 119.800 -0.117 0.000 2.234 342 Q HA -0.174 4.165 4.340 -0.000 0.000 0.206 342 Q C 1.405 177.262 176.000 -0.237 0.000 0.980 342 Q CA 2.157 57.852 55.803 -0.179 0.000 0.869 342 Q CB -1.197 27.428 28.738 -0.187 0.000 0.912 342 Q HN 0.895 nan 8.270 nan 0.000 0.436 343 H N -0.208 118.744 119.070 -0.196 0.000 2.422 343 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 343 H C 0.963 176.168 175.328 -0.206 0.000 1.098 343 H CA 1.226 57.181 56.048 -0.154 0.000 1.315 343 H CB -0.035 29.658 29.762 -0.114 0.000 1.382 343 H HN 0.140 nan 8.280 nan 0.000 0.523 344 L N 0.317 121.386 121.223 -0.257 0.000 2.552 344 L HA 0.090 4.429 4.340 -0.000 0.000 0.227 344 L C 0.247 176.979 176.870 -0.230 0.000 1.146 344 L CA 0.468 55.091 54.840 -0.362 0.000 0.858 344 L CB -0.445 41.152 42.059 -0.770 0.000 0.969 344 L HN 0.205 nan 8.230 nan 0.000 0.451 345 I N -0.109 120.370 120.570 -0.151 0.000 2.352 345 I HA 0.058 4.228 4.170 -0.000 0.000 0.290 345 I C 0.375 176.481 176.117 -0.019 0.000 1.036 345 I CA -0.526 60.769 61.300 -0.008 0.000 1.336 345 I CB 0.530 38.551 38.000 0.035 0.000 1.407 345 I HN -0.079 nan 8.210 nan 0.000 0.497 346 D N 5.867 126.267 120.400 -0.000 0.000 2.488 346 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 346 D C 0.170 176.484 176.300 0.022 0.000 1.138 346 D CA 0.425 54.433 54.000 0.013 0.000 0.873 346 D CB 0.783 41.596 40.800 0.023 0.000 1.183 346 D HN 0.656 nan 8.370 nan 0.000 0.458 347 D N 1.593 122.018 120.400 0.042 0.000 2.567 347 D HA -0.079 4.560 4.640 -0.000 0.000 0.268 347 D C -0.294 176.045 176.300 0.065 0.000 1.448 347 D CA -0.473 53.545 54.000 0.030 0.000 0.811 347 D CB -1.243 39.557 40.800 0.001 0.000 1.192 347 D HN 0.243 nan 8.370 nan 0.000 0.488 348 Y N 2.724 122.993 120.300 -0.052 0.000 2.640 348 Y HA 0.278 4.828 4.550 -0.000 0.000 0.355 348 Y C 1.462 177.328 175.900 -0.058 0.000 1.088 348 Y CA -0.310 57.755 58.100 -0.058 0.000 1.443 348 Y CB 0.399 38.824 38.460 -0.058 0.000 1.224 348 Y HN -0.172 nan 8.280 nan 0.000 0.516 349 R N 3.546 123.855 120.500 -0.319 0.000 2.115 349 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 349 R C 1.961 178.078 176.300 -0.306 0.000 1.111 349 R CA 1.460 57.411 56.100 -0.248 0.000 0.976 349 R CB -0.086 30.102 30.300 -0.187 0.000 0.870 349 R HN 0.776 nan 8.270 nan 0.000 0.445 350 I N 1.012 121.274 120.570 -0.514 0.000 2.546 350 I HA -0.116 4.054 4.170 -0.000 0.000 0.255 350 I C 0.032 175.985 176.117 -0.273 0.000 1.163 350 I CA 0.730 61.805 61.300 -0.375 0.000 1.457 350 I CB 0.168 37.926 38.000 -0.404 0.000 1.092 350 I HN -0.012 nan 8.210 nan 0.000 0.434 351 T N 4.572 118.978 114.554 -0.247 0.000 2.902 351 T HA 0.139 4.489 4.350 -0.000 0.000 0.301 351 T C -2.115 172.458 174.700 -0.211 0.000 1.012 351 T CA -0.822 61.178 62.100 -0.166 0.000 1.151 351 T CB 0.210 69.049 68.868 -0.049 0.000 0.946 351 T HN 0.218 nan 8.240 nan 0.000 0.542 352 P HA 0.157 nan 4.420 nan 0.000 0.284 352 P C 0.206 177.265 177.300 -0.402 0.000 1.253 352 P CA -0.695 62.099 63.100 -0.509 0.000 0.800 352 P CB 0.851 31.869 31.700 -1.138 0.000 0.961 353 Y N 3.126 123.224 120.300 -0.336 0.000 2.256 353 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 353 Y C 1.982 177.788 175.900 -0.157 0.000 1.155 353 Y CA 1.736 59.731 58.100 -0.176 0.000 1.203 353 Y CB -0.569 37.840 38.460 -0.084 0.000 0.980 353 Y HN 0.296 nan 8.280 nan 0.000 0.530 354 F N -2.011 117.964 119.950 0.042 0.000 2.451 354 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 354 F C 1.915 177.390 175.800 -0.542 0.000 1.101 354 F CA 0.573 58.497 58.000 -0.126 0.000 1.436 354 F CB -1.961 36.998 39.000 -0.070 0.000 1.074 354 F HN 0.133 nan 8.300 nan 0.000 0.553 355 Y N 2.622 122.615 120.300 -0.512 0.000 2.274 355 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 355 Y C 2.615 178.328 175.900 -0.311 0.000 1.145 355 Y CA 1.365 59.137 58.100 -0.546 0.000 1.203 355 Y CB -0.863 37.385 38.460 -0.353 0.000 0.984 355 Y HN 0.249 nan 8.280 nan 0.000 0.533 356 S N -0.821 114.626 115.700 -0.422 0.000 2.507 356 S HA -0.155 4.314 4.470 -0.000 0.000 0.235 356 S C 1.419 175.847 174.600 -0.287 0.000 0.988 356 S CA 1.364 59.300 58.200 -0.441 0.000 0.944 356 S CB -0.398 62.459 63.200 -0.570 0.000 0.762 356 S HN 0.697 nan 8.310 nan 0.000 0.526 357 E N -0.384 119.720 120.200 -0.160 0.000 2.476 357 E HA 0.261 4.611 4.350 -0.000 0.000 0.199 357 E C -0.633 176.100 176.600 0.220 0.000 1.021 357 E CA -0.329 56.102 56.400 0.053 0.000 0.907 357 E CB 0.213 30.014 29.700 0.168 0.000 0.974 357 E HN 0.407 nan 8.360 nan 0.000 0.489 358 F N 1.349 121.240 119.950 -0.098 0.000 2.389 358 F HA 0.246 4.772 4.527 -0.001 0.000 0.337 358 F C 0.979 176.704 175.800 -0.124 0.000 1.112 358 F CA -1.218 56.735 58.000 -0.077 0.000 1.192 358 F CB 0.536 39.522 39.000 -0.023 0.000 1.185 358 F HN -0.229 nan 8.300 nan 0.000 0.552 359 R N 2.265 122.812 120.500 0.077 0.000 2.612 359 R HA 0.444 4.783 4.340 -0.000 0.000 0.273 359 R C -0.436 175.890 176.300 0.044 0.000 1.376 359 R CA -0.213 55.903 56.100 0.026 0.000 1.171 359 R CB -0.313 29.987 30.300 -0.001 0.000 1.151 359 R HN 0.646 nan 8.270 nan 0.000 0.560 360 A N 3.272 126.101 122.820 0.015 0.000 3.091 360 A HA 0.252 4.572 4.320 -0.000 0.000 0.264 360 A C -0.341 177.270 177.584 0.045 0.000 1.673 360 A CA 0.075 52.139 52.037 0.044 0.000 1.362 360 A CB -0.002 18.992 19.000 -0.010 0.000 1.137 360 A HN 0.602 nan 8.150 nan 0.000 0.617 361 S N -0.778 114.960 115.700 0.064 0.000 2.715 361 S HA 0.237 4.707 4.470 -0.000 0.000 0.290 361 S C 0.621 175.280 174.600 0.097 0.000 1.008 361 S CA 0.299 58.531 58.200 0.052 0.000 0.850 361 S CB 0.117 63.332 63.200 0.024 0.000 1.059 361 S HN 1.183 nan 8.310 nan 0.000 0.455 362 T N 0.787 115.362 114.554 0.036 0.000 3.113 362 T HA 0.213 4.562 4.350 -0.000 0.000 0.256 362 T C 0.517 175.015 174.700 -0.337 0.000 1.131 362 T CA 0.422 62.502 62.100 -0.034 0.000 1.074 362 T CB -0.320 68.492 68.868 -0.093 0.000 0.944 362 T HN 0.592 nan 8.240 nan 0.000 0.516 363 Q N 1.810 121.502 119.800 -0.179 0.000 2.325 363 Q HA 0.476 4.816 4.340 -0.000 0.000 0.256 363 Q C -0.916 174.995 176.000 -0.149 0.000 1.142 363 Q CA -0.246 55.413 55.803 -0.240 0.000 0.902 363 Q CB -0.187 28.483 28.738 -0.113 0.000 1.350 363 Q HN 0.759 nan 8.270 nan 0.000 0.449 364 F N -0.953 118.854 119.950 -0.238 0.000 2.779 364 F HA 0.596 5.123 4.527 -0.000 0.000 0.316 364 F C -1.174 174.398 175.800 -0.380 0.000 1.164 364 F CA -1.591 56.243 58.000 -0.276 0.000 0.924 364 F CB 1.206 40.026 39.000 -0.301 0.000 1.348 364 F HN -0.088 nan 8.300 nan 0.000 0.467 365 K N 0.622 121.032 120.400 0.016 0.000 2.123 365 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 365 K C -1.427 175.168 176.600 -0.008 0.000 0.960 365 K CA -0.531 55.713 56.287 -0.071 0.000 0.872 365 K CB 1.764 34.270 32.500 0.011 0.000 1.079 365 K HN 0.654 nan 8.250 nan 0.000 0.440 366 W N 0.000 121.397 121.300 0.162 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 366 W CA 0.000 57.430 57.345 0.141 0.000 1.226 366 W CB 0.000 29.521 29.460 0.101 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535