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 1vsu_1_D DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTAXXXXXXX XXXXXXDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 A N 2.564 125.370 122.820 -0.022 0.000 2.304 3 A HA 0.851 5.170 4.320 -0.000 0.000 0.271 3 A C 0.709 178.278 177.584 -0.024 0.000 1.091 3 A CA -0.429 51.591 52.037 -0.028 0.000 0.812 3 A CB 0.300 19.275 19.000 -0.041 0.000 1.056 3 A HN 1.002 nan 8.150 nan 0.000 0.489 4 T N -0.526 114.012 114.554 -0.027 0.000 2.829 4 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 4 T C -0.757 173.915 174.700 -0.047 0.000 0.999 4 T CA -0.555 61.533 62.100 -0.020 0.000 0.983 4 T CB 0.951 69.820 68.868 0.002 0.000 0.968 4 T HN 0.689 nan 8.240 nan 0.000 0.446 5 L N 2.582 123.777 121.223 -0.046 0.000 2.346 5 L HA 0.884 5.224 4.340 -0.000 0.000 0.274 5 L C 0.107 176.921 176.870 -0.093 0.000 1.007 5 L CA -0.155 54.629 54.840 -0.093 0.000 0.818 5 L CB 1.873 43.888 42.059 -0.074 0.000 1.284 5 L HN 1.065 nan 8.230 nan 0.000 0.424 6 G N 4.501 113.145 108.800 -0.260 0.000 2.448 6 G HA2 0.677 4.637 3.960 -0.000 0.000 0.324 6 G HA3 0.677 4.637 3.960 -0.000 0.000 0.324 6 G C -1.344 173.362 174.900 -0.323 0.000 1.203 6 G CA -0.467 44.441 45.100 -0.321 0.000 0.954 6 G HN 0.554 nan 8.290 nan 0.000 0.480 7 I N 1.468 122.070 120.570 0.053 0.000 2.418 7 I HA 0.234 4.403 4.170 -0.000 0.000 0.287 7 I C -0.785 175.531 176.117 0.333 0.000 1.008 7 I CA -0.879 60.495 61.300 0.123 0.000 1.104 7 I CB 2.228 40.341 38.000 0.187 0.000 1.264 7 I HN 0.328 nan 8.210 nan 0.000 0.438 8 N N 4.763 123.623 118.700 0.266 0.000 2.469 8 N HA 0.627 5.367 4.740 -0.000 0.000 0.253 8 N C -0.282 175.430 175.510 0.337 0.000 0.970 8 N CA 0.098 53.385 53.050 0.395 0.000 0.940 8 N CB 1.365 40.124 38.487 0.454 0.000 1.128 8 N HN 0.857 nan 8.380 nan 0.000 0.503 9 G N 3.015 112.021 108.800 0.343 0.000 3.055 9 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.654 9 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.654 9 G C -0.775 174.329 174.900 0.341 0.000 1.134 9 G CA -0.792 44.499 45.100 0.318 0.000 1.049 9 G HN 0.490 nan 8.290 nan 0.000 0.458 10 F N 3.658 123.690 119.950 0.137 0.000 2.871 10 F HA 0.523 5.050 4.527 -0.000 0.000 0.317 10 F C 1.186 177.026 175.800 0.066 0.000 1.193 10 F CA -0.221 57.830 58.000 0.085 0.000 1.311 10 F CB -0.126 38.909 39.000 0.058 0.000 1.380 10 F HN 0.605 nan 8.300 nan 0.000 0.557 11 G N 1.109 109.922 108.800 0.021 0.000 2.574 11 G HA2 0.150 4.110 3.960 -0.000 0.000 0.248 11 G HA3 0.150 4.110 3.960 -0.000 0.000 0.248 11 G C 1.065 175.880 174.900 -0.142 0.000 1.422 11 G CA -0.470 44.605 45.100 -0.042 0.000 1.051 11 G HN 0.176 nan 8.290 nan 0.000 0.560 12 R N -0.817 119.640 120.500 -0.072 0.000 2.094 12 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 12 R C 2.415 178.686 176.300 -0.047 0.000 1.137 12 R CA 1.034 57.099 56.100 -0.058 0.000 0.943 12 R CB -0.925 29.373 30.300 -0.002 0.000 0.850 12 R HN 0.405 nan 8.270 nan 0.000 0.433 13 I N 0.286 120.858 120.570 0.004 0.000 2.142 13 I HA -0.128 4.042 4.170 -0.000 0.000 0.240 13 I C 2.565 178.693 176.117 0.018 0.000 1.078 13 I CA 1.621 62.950 61.300 0.048 0.000 1.343 13 I CB -1.943 36.130 38.000 0.121 0.000 1.046 13 I HN 0.241 nan 8.210 nan 0.000 0.405 14 G N 0.976 109.789 108.800 0.022 0.000 2.513 14 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 14 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 14 G C 1.918 176.808 174.900 -0.016 0.000 1.160 14 G CA 0.797 45.937 45.100 0.066 0.000 0.767 14 G HN 0.342 nan 8.290 nan 0.000 0.571 15 R N -0.809 119.492 120.500 -0.331 0.000 2.075 15 R HA 0.048 4.388 4.340 -0.000 0.000 0.232 15 R C 2.487 178.709 176.300 -0.131 0.000 1.126 15 R CA 0.953 56.776 56.100 -0.460 0.000 0.963 15 R CB -0.525 29.352 30.300 -0.704 0.000 0.858 15 R HN 0.322 nan 8.270 nan 0.000 0.435 16 L N 0.557 121.714 121.223 -0.109 0.000 2.141 16 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 16 L C 2.024 178.868 176.870 -0.044 0.000 1.094 16 L CA 1.313 56.096 54.840 -0.095 0.000 0.763 16 L CB -0.123 41.853 42.059 -0.139 0.000 0.908 16 L HN -0.055 nan 8.230 nan 0.000 0.437 17 V N -0.722 119.186 119.914 -0.010 0.000 2.427 17 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 17 V C 2.388 178.504 176.094 0.036 0.000 1.051 17 V CA 1.825 64.128 62.300 0.006 0.000 1.048 17 V CB -0.330 31.504 31.823 0.019 0.000 0.666 17 V HN 0.490 nan 8.190 nan 0.000 0.456 18 L N -0.300 120.976 121.223 0.087 0.000 2.056 18 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 18 L C 2.736 179.687 176.870 0.134 0.000 1.078 18 L CA 1.595 56.515 54.840 0.133 0.000 0.749 18 L CB -0.292 41.912 42.059 0.242 0.000 0.901 18 L HN 0.164 nan 8.230 nan 0.000 0.433 19 R N -0.210 120.369 120.500 0.131 0.000 2.105 19 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 19 R C 2.296 178.622 176.300 0.043 0.000 1.135 19 R CA 1.294 57.482 56.100 0.148 0.000 0.967 19 R CB -0.532 29.825 30.300 0.096 0.000 0.861 19 R HN 0.543 nan 8.270 nan 0.000 0.442 20 A N 0.371 123.193 122.820 0.005 0.000 1.898 20 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 20 A C 2.346 179.925 177.584 -0.009 0.000 1.181 20 A CA 1.239 53.262 52.037 -0.024 0.000 0.620 20 A CB -0.760 18.216 19.000 -0.041 0.000 0.819 20 A HN 0.434 nan 8.150 nan 0.000 0.442 21 C N -0.687 118.620 119.300 0.012 0.000 2.413 21 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 21 C C 2.747 177.752 174.990 0.024 0.000 1.248 21 C CA 1.278 60.304 59.018 0.013 0.000 1.742 21 C CB -1.044 26.710 27.740 0.022 0.000 2.017 21 C HN 0.568 nan 8.230 nan 0.000 0.481 22 M N 0.678 120.312 119.600 0.057 0.000 2.530 22 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 22 M C 1.561 177.868 176.300 0.011 0.000 1.067 22 M CA 1.421 56.763 55.300 0.070 0.000 1.071 22 M CB -1.128 31.575 32.600 0.173 0.000 1.405 22 M HN 0.574 nan 8.290 nan 0.000 0.478 23 E N -0.453 119.738 120.200 -0.015 0.000 2.481 23 E HA 0.115 4.465 4.350 -0.000 0.000 0.198 23 E C 0.130 176.712 176.600 -0.031 0.000 1.027 23 E CA 0.000 56.376 56.400 -0.040 0.000 0.900 23 E CB 0.616 30.280 29.700 -0.060 0.000 0.993 23 E HN 0.442 nan 8.360 nan 0.000 0.482 24 R N 0.228 120.717 120.500 -0.019 0.000 2.778 24 R HA 0.324 4.664 4.340 -0.000 0.000 0.277 24 R C 0.099 176.392 176.300 -0.011 0.000 0.977 24 R CA -0.520 55.569 56.100 -0.019 0.000 0.950 24 R CB 0.951 31.238 30.300 -0.021 0.000 1.165 24 R HN -0.137 nan 8.270 nan 0.000 0.474 25 N N 0.374 119.067 118.700 -0.012 0.000 2.299 25 N HA -0.052 4.688 4.740 -0.000 0.000 0.187 25 N C -0.166 175.339 175.510 -0.008 0.000 1.099 25 N CA 0.350 53.395 53.050 -0.008 0.000 0.867 25 N CB 0.425 38.906 38.487 -0.009 0.000 0.974 25 N HN 0.566 nan 8.380 nan 0.000 0.477 26 D N -0.757 119.637 120.400 -0.011 0.000 2.349 26 D HA 0.164 4.804 4.640 -0.000 0.000 0.214 26 D C 0.221 176.512 176.300 -0.015 0.000 1.063 26 D CA 0.047 54.040 54.000 -0.012 0.000 0.847 26 D CB 0.814 41.607 40.800 -0.011 0.000 0.933 26 D HN 0.196 nan 8.370 nan 0.000 0.513 27 I N -0.783 119.780 120.570 -0.013 0.000 2.842 27 I HA 0.361 4.531 4.170 -0.000 0.000 0.297 27 I C -1.796 174.317 176.117 -0.007 0.000 1.380 27 I CA -0.395 60.896 61.300 -0.015 0.000 1.018 27 I CB 2.274 40.261 38.000 -0.022 0.000 1.311 27 I HN -0.217 nan 8.210 nan 0.000 0.439 28 T N 5.480 120.031 114.554 -0.005 0.000 2.881 28 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 28 T C -0.849 173.856 174.700 0.007 0.000 1.000 28 T CA -0.396 61.707 62.100 0.005 0.000 0.978 28 T CB 2.023 70.895 68.868 0.007 0.000 0.997 28 T HN 0.271 nan 8.240 nan 0.000 0.443 29 V N 3.751 123.675 119.914 0.017 0.000 2.530 29 V HA 0.178 4.298 4.120 -0.000 0.000 0.282 29 V C 0.787 176.894 176.094 0.022 0.000 1.048 29 V CA 0.087 62.399 62.300 0.021 0.000 0.997 29 V CB 1.306 33.149 31.823 0.034 0.000 0.987 29 V HN 0.863 nan 8.190 nan 0.000 0.477 30 V N 3.492 123.430 119.914 0.040 0.000 3.484 30 V HA 0.530 4.650 4.120 -0.000 0.000 0.252 30 V C 0.591 176.726 176.094 0.068 0.000 1.282 30 V CA 0.982 63.313 62.300 0.053 0.000 1.104 30 V CB 0.747 32.617 31.823 0.077 0.000 0.868 30 V HN 0.912 nan 8.190 nan 0.000 0.457 31 A N -0.063 122.839 122.820 0.137 0.000 2.606 31 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 31 A C -1.527 176.185 177.584 0.212 0.000 1.082 31 A CA -0.384 51.751 52.037 0.162 0.000 0.685 31 A CB 1.805 21.047 19.000 0.403 0.000 1.284 31 A HN 0.125 nan 8.150 nan 0.000 0.408 32 I N 0.882 121.475 120.570 0.038 0.000 2.619 32 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 32 I C -0.764 175.360 176.117 0.011 0.000 1.100 32 I CA -0.583 60.724 61.300 0.012 0.000 1.043 32 I CB 2.638 40.431 38.000 -0.345 0.000 1.239 32 I HN 0.737 nan 8.210 nan 0.000 0.420 33 N N 3.553 122.349 118.700 0.159 0.000 2.295 33 N HA 0.457 5.197 4.740 -0.000 0.000 0.293 33 N C -1.964 173.636 175.510 0.151 0.000 1.040 33 N CA -0.404 52.718 53.050 0.119 0.000 0.840 33 N CB 1.938 40.480 38.487 0.092 0.000 1.468 33 N HN 0.554 nan 8.380 nan 0.000 0.478 34 D N 3.322 123.774 120.400 0.087 0.000 2.591 34 D HA 0.199 4.839 4.640 -0.000 0.000 0.222 34 D C -2.395 173.889 176.300 -0.027 0.000 1.360 34 D CA -1.202 52.861 54.000 0.105 0.000 0.967 34 D CB 2.444 43.367 40.800 0.205 0.000 1.456 34 D HN 0.378 nan 8.370 nan 0.000 0.588 35 P HA 0.068 nan 4.420 nan 0.000 0.247 35 P C 0.391 177.325 177.300 -0.609 0.000 1.225 35 P CA 0.202 63.012 63.100 -0.482 0.000 0.768 35 P CB -0.155 31.134 31.700 -0.685 0.000 1.020 36 F N -0.944 119.091 119.950 0.140 0.000 2.735 36 F HA 0.434 4.961 4.527 -0.000 0.000 0.308 36 F C 0.868 176.786 175.800 0.195 0.000 1.112 36 F CA -0.197 57.889 58.000 0.144 0.000 1.235 36 F CB 0.146 39.232 39.000 0.144 0.000 1.027 36 F HN -0.220 nan 8.300 nan 0.000 0.528 37 M N 0.088 119.867 119.600 0.299 0.000 2.324 37 M HA 0.314 4.794 4.480 -0.000 0.000 0.288 37 M C -1.106 175.322 176.300 0.215 0.000 1.097 37 M CA -0.662 54.850 55.300 0.354 0.000 0.928 37 M CB 2.402 35.232 32.600 0.383 0.000 1.648 37 M HN -0.204 nan 8.290 nan 0.000 0.460 38 D N 1.155 121.687 120.400 0.220 0.000 2.377 38 D HA 0.155 4.795 4.640 -0.000 0.000 0.245 38 D C 1.089 177.460 176.300 0.118 0.000 1.196 38 D CA -0.190 53.886 54.000 0.127 0.000 0.962 38 D CB 1.578 42.442 40.800 0.106 0.000 1.127 38 D HN 0.322 nan 8.370 nan 0.000 0.471 39 V N 0.918 120.861 119.914 0.047 0.000 2.515 39 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 39 V C 1.966 178.090 176.094 0.051 0.000 1.058 39 V CA 1.618 63.920 62.300 0.004 0.000 1.064 39 V CB -0.493 31.305 31.823 -0.041 0.000 0.675 39 V HN 0.406 nan 8.190 nan 0.000 0.461 40 E N -0.517 119.738 120.200 0.092 0.000 2.047 40 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 40 E C 2.052 178.794 176.600 0.237 0.000 0.987 40 E CA 1.246 57.722 56.400 0.126 0.000 0.799 40 E CB -0.483 29.279 29.700 0.103 0.000 0.752 40 E HN 0.662 nan 8.360 nan 0.000 0.449 41 Y N 0.746 121.112 120.300 0.110 0.000 2.224 41 Y HA -0.147 4.403 4.550 -0.000 0.000 0.289 41 Y C 1.922 177.979 175.900 0.261 0.000 1.146 41 Y CA 1.348 59.559 58.100 0.185 0.000 1.182 41 Y CB -0.255 38.295 38.460 0.150 0.000 0.983 41 Y HN 0.019 nan 8.280 nan 0.000 0.524 42 M N -0.763 118.937 119.600 0.167 0.000 2.086 42 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 42 M C 2.479 178.860 176.300 0.136 0.000 1.067 42 M CA 1.857 57.234 55.300 0.129 0.000 1.116 42 M CB -0.670 31.905 32.600 -0.043 0.000 1.348 42 M HN 0.328 nan 8.290 nan 0.000 0.407 43 A N -0.390 122.476 122.820 0.077 0.000 1.908 43 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 43 A C 2.013 179.632 177.584 0.058 0.000 1.181 43 A CA 1.680 53.732 52.037 0.025 0.000 0.627 43 A CB -1.125 17.885 19.000 0.018 0.000 0.818 43 A HN 0.618 nan 8.150 nan 0.000 0.445 44 Y N 0.553 120.883 120.300 0.051 0.000 2.114 44 Y HA -0.150 4.399 4.550 -0.000 0.000 0.284 44 Y C 1.905 177.854 175.900 0.082 0.000 1.143 44 Y CA 1.910 60.084 58.100 0.123 0.000 1.135 44 Y CB -0.437 38.162 38.460 0.232 0.000 0.980 44 Y HN 0.193 nan 8.280 nan 0.000 0.499 45 L N -0.297 120.848 121.223 -0.130 0.000 2.191 45 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 45 L C 2.329 179.068 176.870 -0.218 0.000 1.103 45 L CA 1.010 55.686 54.840 -0.275 0.000 0.769 45 L CB -0.610 41.280 42.059 -0.283 0.000 0.908 45 L HN 0.371 nan 8.230 nan 0.000 0.438 46 L N 0.086 121.241 121.223 -0.113 0.000 2.095 46 L HA -0.112 4.228 4.340 -0.000 0.000 0.204 46 L C 2.416 179.185 176.870 -0.167 0.000 1.080 46 L CA 1.708 56.478 54.840 -0.116 0.000 0.759 46 L CB -0.512 41.505 42.059 -0.071 0.000 0.914 46 L HN -0.002 nan 8.230 nan 0.000 0.439 47 K N -0.842 119.396 120.400 -0.271 0.000 2.148 47 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 47 K C -0.461 175.856 176.600 -0.471 0.000 1.050 47 K CA 1.154 57.211 56.287 -0.383 0.000 0.942 47 K CB -0.245 31.885 32.500 -0.616 0.000 0.724 47 K HN 0.344 nan 8.250 nan 0.000 0.446 48 Y N -0.364 119.831 120.300 -0.174 0.000 2.393 48 Y HA 0.436 4.986 4.550 -0.000 0.000 0.341 48 Y C -0.982 174.818 175.900 -0.167 0.000 0.988 48 Y CA -1.681 56.313 58.100 -0.176 0.000 1.078 48 Y CB 1.872 40.159 38.460 -0.288 0.000 1.203 48 Y HN -0.060 nan 8.280 nan 0.000 0.453 49 D N -0.583 119.867 120.400 0.084 0.000 2.990 49 D HA 0.342 4.981 4.640 -0.000 0.000 0.227 49 D C -0.155 176.152 176.300 0.011 0.000 1.249 49 D CA -0.279 53.739 54.000 0.030 0.000 0.891 49 D CB 1.685 42.522 40.800 0.061 0.000 1.647 49 D HN 0.387 nan 8.370 nan 0.000 0.530 50 S N 1.128 116.817 115.700 -0.019 0.000 2.469 50 S HA -0.058 4.412 4.470 -0.000 0.000 0.238 50 S C 1.481 176.028 174.600 -0.090 0.000 0.998 50 S CA 0.571 58.748 58.200 -0.039 0.000 0.957 50 S CB 0.203 63.384 63.200 -0.031 0.000 0.764 50 S HN 0.448 nan 8.310 nan 0.000 0.514 51 V N -0.140 119.672 119.914 -0.170 0.000 3.013 51 V HA 0.112 4.232 4.120 -0.000 0.000 0.238 51 V C 1.064 176.901 176.094 -0.429 0.000 1.161 51 V CA 0.496 62.588 62.300 -0.347 0.000 1.170 51 V CB -0.200 31.295 31.823 -0.546 0.000 0.917 51 V HN 0.454 nan 8.190 nan 0.000 0.478 52 H N 0.769 119.835 119.070 -0.006 0.000 2.520 52 H HA 0.481 5.037 4.556 -0.000 0.000 0.284 52 H C 1.238 176.563 175.328 -0.006 0.000 1.037 52 H CA 0.779 56.823 56.048 -0.008 0.000 1.168 52 H CB 0.118 29.875 29.762 -0.009 0.000 1.497 52 H HN 0.460 nan 8.280 nan 0.000 0.547 53 G N 1.655 110.490 108.800 0.059 0.000 2.855 53 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.352 53 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.352 53 G C -0.239 174.705 174.900 0.073 0.000 1.415 53 G CA -0.682 44.452 45.100 0.056 0.000 0.871 53 G HN 0.358 nan 8.290 nan 0.000 0.543 54 N N -0.547 118.194 118.700 0.067 0.000 2.453 54 N HA 0.325 5.065 4.740 -0.000 0.000 0.253 54 N C 0.405 175.937 175.510 0.038 0.000 1.252 54 N CA -0.096 52.983 53.050 0.048 0.000 0.917 54 N CB 0.362 38.875 38.487 0.042 0.000 1.117 54 N HN 0.568 nan 8.380 nan 0.000 0.442 55 F N 1.467 121.348 119.950 -0.115 0.000 2.607 55 F HA -0.055 4.472 4.527 -0.000 0.000 0.374 55 F C 0.934 176.696 175.800 -0.063 0.000 1.104 55 F CA -0.307 57.641 58.000 -0.087 0.000 1.296 55 F CB 0.154 39.088 39.000 -0.110 0.000 1.085 55 F HN 0.382 nan 8.300 nan 0.000 0.584 56 N N 4.350 122.529 118.700 -0.867 0.000 2.739 56 N HA 0.481 5.221 4.740 -0.000 0.000 0.266 56 N C -0.109 174.870 175.510 -0.885 0.000 1.168 56 N CA 0.845 53.502 53.050 -0.655 0.000 1.055 56 N CB -0.116 38.101 38.487 -0.451 0.000 1.393 56 N HN 0.992 nan 8.380 nan 0.000 0.514 57 G N 0.278 108.809 108.800 -0.448 0.000 2.334 57 G HA2 0.129 4.089 3.960 -0.000 0.000 0.249 57 G HA3 0.129 4.089 3.960 -0.000 0.000 0.249 57 G C -1.219 173.852 174.900 0.285 0.000 1.327 57 G CA -0.227 44.827 45.100 -0.077 0.000 0.979 57 G HN 0.573 nan 8.290 nan 0.000 0.471 58 T N -2.254 112.518 114.554 0.363 0.000 2.856 58 T HA 0.742 5.092 4.350 -0.000 0.000 0.283 58 T C -0.881 173.876 174.700 0.095 0.000 1.008 58 T CA -0.676 61.545 62.100 0.202 0.000 0.997 58 T CB 2.013 70.938 68.868 0.096 0.000 0.992 58 T HN 1.332 nan 8.240 nan 0.000 0.454 59 V N 2.764 122.661 119.914 -0.029 0.000 2.525 59 V HA 0.625 4.745 4.120 -0.000 0.000 0.299 59 V C -0.906 175.142 176.094 -0.077 0.000 1.034 59 V CA -0.697 61.512 62.300 -0.152 0.000 0.863 59 V CB 1.538 33.188 31.823 -0.288 0.000 0.999 59 V HN 0.945 nan 8.190 nan 0.000 0.423 60 E N 2.898 123.058 120.200 -0.067 0.000 2.314 60 E HA 0.500 4.849 4.350 -0.000 0.000 0.272 60 E C -1.181 175.393 176.600 -0.044 0.000 0.884 60 E CA -0.700 55.677 56.400 -0.037 0.000 0.753 60 E CB 2.933 32.622 29.700 -0.020 0.000 1.213 60 E HN 0.336 nan 8.360 nan 0.000 0.432 61 V N 1.768 121.665 119.914 -0.028 0.000 2.461 61 V HA 0.206 4.326 4.120 -0.000 0.000 0.275 61 V C 0.402 176.478 176.094 -0.030 0.000 1.047 61 V CA -0.076 62.205 62.300 -0.032 0.000 0.955 61 V CB 1.292 33.108 31.823 -0.013 0.000 0.988 61 V HN 0.570 nan 8.190 nan 0.000 0.471 62 S N 4.469 120.144 115.700 -0.042 0.000 2.532 62 S HA 0.620 5.090 4.470 -0.000 0.000 0.256 62 S C 0.583 175.159 174.600 -0.040 0.000 1.298 62 S CA 0.407 58.586 58.200 -0.036 0.000 1.166 62 S CB -0.042 63.135 63.200 -0.039 0.000 1.022 62 S HN 1.567 nan 8.310 nan 0.000 0.480 63 G N 5.321 114.103 108.800 -0.030 0.000 2.543 63 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 63 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 63 G C 0.509 175.386 174.900 -0.038 0.000 1.153 63 G CA 0.658 45.741 45.100 -0.029 0.000 0.968 63 G HN 0.936 nan 8.290 nan 0.000 0.544 64 K N 0.896 121.266 120.400 -0.051 0.000 2.374 64 K HA 0.402 4.722 4.320 -0.000 0.000 0.196 64 K C 0.152 176.684 176.600 -0.113 0.000 1.023 64 K CA 0.837 57.084 56.287 -0.066 0.000 1.103 64 K CB 0.415 32.881 32.500 -0.057 0.000 0.848 64 K HN 0.470 nan 8.250 nan 0.000 0.528 65 D N 0.641 120.972 120.400 -0.115 0.000 2.621 65 D HA 0.392 5.032 4.640 -0.000 0.000 0.255 65 D C -0.416 175.809 176.300 -0.126 0.000 1.122 65 D CA -0.639 53.268 54.000 -0.156 0.000 1.096 65 D CB 1.406 42.109 40.800 -0.161 0.000 1.282 65 D HN -0.056 nan 8.370 nan 0.000 0.619 66 L N 0.210 121.347 121.223 -0.144 0.000 2.342 66 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 66 L C -0.442 176.367 176.870 -0.102 0.000 1.008 66 L CA -0.840 53.925 54.840 -0.126 0.000 0.818 66 L CB 2.269 44.230 42.059 -0.165 0.000 1.296 66 L HN 0.363 nan 8.230 nan 0.000 0.427 67 C N 4.630 123.880 119.300 -0.083 0.000 2.362 67 C HA 0.547 5.007 4.460 -0.000 0.000 0.309 67 C C -0.075 174.879 174.990 -0.060 0.000 1.110 67 C CA -0.537 58.447 59.018 -0.058 0.000 1.485 67 C CB -1.173 26.545 27.740 -0.037 0.000 1.949 67 C HN 0.594 nan 8.230 nan 0.000 0.419 68 I N 6.623 127.156 120.570 -0.061 0.000 2.297 68 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 68 I C 0.111 176.257 176.117 0.050 0.000 1.033 68 I CA 0.003 61.272 61.300 -0.052 0.000 1.253 68 I CB 0.502 38.443 38.000 -0.099 0.000 1.396 68 I HN 0.641 nan 8.210 nan 0.000 0.476 69 N N 5.648 124.412 118.700 0.106 0.000 2.696 69 N HA -0.196 4.544 4.740 -0.000 0.000 0.256 69 N C 1.033 176.576 175.510 0.053 0.000 1.031 69 N CA 1.130 54.246 53.050 0.110 0.000 0.730 69 N CB -0.889 37.684 38.487 0.145 0.000 0.894 69 N HN 1.164 nan 8.380 nan 0.000 0.544 70 G N -1.116 107.703 108.800 0.032 0.000 2.205 70 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.269 70 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.269 70 G C 0.121 175.027 174.900 0.009 0.000 0.977 70 G CA 1.274 46.384 45.100 0.017 0.000 0.652 70 G HN 0.588 nan 8.290 nan 0.000 0.539 71 K N -0.053 120.353 120.400 0.011 0.000 2.164 71 K HA 0.609 4.929 4.320 -0.000 0.000 0.258 71 K C 0.131 176.721 176.600 -0.015 0.000 0.951 71 K CA -0.915 55.373 56.287 0.002 0.000 0.844 71 K CB 2.642 35.149 32.500 0.012 0.000 1.099 71 K HN 0.002 nan 8.250 nan 0.000 0.435 72 V N 2.815 122.717 119.914 -0.020 0.000 2.583 72 V HA 0.174 4.294 4.120 -0.000 0.000 0.287 72 V C -0.273 175.791 176.094 -0.049 0.000 1.051 72 V CA -0.515 61.762 62.300 -0.038 0.000 1.010 72 V CB 1.397 33.201 31.823 -0.032 0.000 0.988 72 V HN 0.437 nan 8.190 nan 0.000 0.478 73 V N 5.725 125.589 119.914 -0.084 0.000 2.419 73 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 73 V C 0.094 176.079 176.094 -0.183 0.000 1.017 73 V CA -1.156 61.079 62.300 -0.108 0.000 0.844 73 V CB 1.542 33.294 31.823 -0.119 0.000 1.011 73 V HN 0.784 nan 8.190 nan 0.000 0.429 74 K N 3.068 123.342 120.400 -0.210 0.000 2.448 74 K HA 0.342 4.662 4.320 -0.000 0.000 0.278 74 K C -0.429 175.780 176.600 -0.650 0.000 1.009 74 K CA -0.043 55.991 56.287 -0.422 0.000 0.995 74 K CB 1.547 33.800 32.500 -0.412 0.000 0.917 74 K HN 0.399 nan 8.250 nan 0.000 0.481 75 V N 4.725 124.181 119.914 -0.764 0.000 2.495 75 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 75 V C -0.641 174.985 176.094 -0.781 0.000 1.031 75 V CA -0.711 61.203 62.300 -0.643 0.000 0.871 75 V CB 0.740 32.356 31.823 -0.345 0.000 0.988 75 V HN 0.502 nan 8.190 nan 0.000 0.432 76 F N 1.929 121.787 119.950 -0.154 0.000 2.631 76 F HA 0.644 5.171 4.527 -0.000 0.000 0.328 76 F C 0.449 176.166 175.800 -0.138 0.000 1.067 76 F CA -1.105 56.791 58.000 -0.172 0.000 0.969 76 F CB 2.002 40.834 39.000 -0.279 0.000 1.332 76 F HN 0.340 nan 8.300 nan 0.000 0.490 77 Q N 0.584 120.436 119.800 0.086 0.000 2.458 77 Q HA 0.488 4.828 4.340 -0.000 0.000 0.332 77 Q C -0.943 175.021 176.000 -0.060 0.000 0.825 77 Q CA -0.347 55.451 55.803 -0.009 0.000 1.076 77 Q CB 1.557 30.285 28.738 -0.017 0.000 1.394 77 Q HN 0.611 nan 8.270 nan 0.000 0.393 78 A N 0.763 123.542 122.820 -0.068 0.000 2.331 78 A HA 0.305 4.625 4.320 -0.000 0.000 0.283 78 A C 0.616 178.153 177.584 -0.078 0.000 1.142 78 A CA -0.353 51.626 52.037 -0.097 0.000 0.812 78 A CB 0.579 19.489 19.000 -0.150 0.000 1.074 78 A HN 0.329 nan 8.150 nan 0.000 0.497 79 K N 0.605 120.961 120.400 -0.074 0.000 2.486 79 K HA -0.014 4.306 4.320 -0.000 0.000 0.194 79 K C -0.415 176.229 176.600 0.073 0.000 1.033 79 K CA 0.762 57.037 56.287 -0.020 0.000 1.004 79 K CB 0.127 32.616 32.500 -0.019 0.000 0.798 79 K HN 0.781 nan 8.250 nan 0.000 0.495 80 D N -0.262 120.122 120.400 -0.027 0.000 2.502 80 D HA 0.157 4.796 4.640 -0.000 0.000 0.249 80 D C -2.193 173.973 176.300 -0.224 0.000 1.092 80 D CA -2.575 51.361 54.000 -0.107 0.000 0.839 80 D CB 1.978 42.728 40.800 -0.083 0.000 1.264 80 D HN -0.310 nan 8.370 nan 0.000 0.511 81 P HA -0.088 nan 4.420 nan 0.000 0.216 81 P C 0.937 178.062 177.300 -0.292 0.000 1.150 81 P CA 1.194 63.991 63.100 -0.505 0.000 0.837 81 P CB 0.172 31.169 31.700 -1.172 0.000 0.786 82 A N -0.159 122.503 122.820 -0.262 0.000 2.070 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 82 A C 1.811 179.311 177.584 -0.140 0.000 1.159 82 A CA 1.461 53.403 52.037 -0.157 0.000 0.656 82 A CB -0.922 18.002 19.000 -0.127 0.000 0.800 82 A HN 0.240 nan 8.150 nan 0.000 0.453 83 E N -0.848 119.250 120.200 -0.171 0.000 2.501 83 E HA 0.230 4.580 4.350 -0.000 0.000 0.201 83 E C -0.638 175.782 176.600 -0.301 0.000 1.016 83 E CA -0.309 55.975 56.400 -0.192 0.000 0.920 83 E CB 0.273 29.880 29.700 -0.155 0.000 1.023 83 E HN 0.599 nan 8.360 nan 0.000 0.474 84 I N 3.888 124.241 120.570 -0.363 0.000 2.352 84 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 84 I C -1.954 173.689 176.117 -0.791 0.000 1.036 84 I CA -1.996 58.890 61.300 -0.691 0.000 1.336 84 I CB 0.796 38.289 38.000 -0.846 0.000 1.407 84 I HN -0.233 nan 8.210 nan 0.000 0.497 85 P HA 0.007 nan 4.420 nan 0.000 0.230 85 P C 0.283 177.312 177.300 -0.451 0.000 1.791 85 P CA -0.059 62.657 63.100 -0.640 0.000 1.020 85 P CB -0.222 31.073 31.700 -0.675 0.000 1.977 86 W N 1.898 123.129 121.300 -0.114 0.000 2.379 86 W HA -0.075 4.585 4.660 -0.000 0.000 0.307 86 W C 2.572 179.103 176.519 0.020 0.000 1.200 86 W CA 1.023 58.373 57.345 0.009 0.000 1.297 86 W CB -1.233 28.242 29.460 0.025 0.000 1.140 86 W HN 0.200 nan 8.180 nan 0.000 0.507 87 G N 0.848 109.781 108.800 0.223 0.000 2.553 87 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 87 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 87 G C 1.657 176.620 174.900 0.104 0.000 1.195 87 G CA 2.133 47.312 45.100 0.133 0.000 0.779 87 G HN 0.342 nan 8.290 nan 0.000 0.577 88 A N 0.722 123.582 122.820 0.067 0.000 1.884 88 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 88 A C 2.698 180.351 177.584 0.115 0.000 1.197 88 A CA 2.739 54.815 52.037 0.066 0.000 0.637 88 A CB -0.920 18.100 19.000 0.033 0.000 0.827 88 A HN 0.389 nan 8.150 nan 0.000 0.450 89 S N -1.766 114.046 115.700 0.186 0.000 2.442 89 S HA 0.234 4.704 4.470 -0.000 0.000 0.236 89 S C 1.529 176.224 174.600 0.159 0.000 1.007 89 S CA 1.359 59.687 58.200 0.212 0.000 0.965 89 S CB -0.286 63.121 63.200 0.345 0.000 0.773 89 S HN 1.880 nan 8.310 nan 0.000 0.504 90 G N 0.833 109.725 108.800 0.154 0.000 2.131 90 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.223 90 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.223 90 G C 0.058 175.023 174.900 0.109 0.000 0.990 90 G CA -0.167 44.998 45.100 0.108 0.000 0.671 90 G HN 0.867 nan 8.290 nan 0.000 0.521 91 A N -0.011 122.913 122.820 0.175 0.000 2.444 91 A HA 0.624 4.944 4.320 -0.000 0.000 0.273 91 A C 1.226 178.819 177.584 0.014 0.000 1.136 91 A CA 1.030 53.131 52.037 0.105 0.000 0.799 91 A CB 0.248 19.370 19.000 0.204 0.000 1.081 91 A HN 0.566 nan 8.150 nan 0.000 0.509 92 Q N 2.063 121.843 119.800 -0.033 0.000 2.061 92 Q HA 0.151 4.491 4.340 -0.000 0.000 0.195 92 Q C -0.188 175.748 176.000 -0.108 0.000 0.967 92 Q CA 0.900 56.675 55.803 -0.047 0.000 0.829 92 Q CB 0.104 28.822 28.738 -0.033 0.000 0.900 92 Q HN 0.822 nan 8.270 nan 0.000 0.450 93 I N 1.045 121.524 120.570 -0.151 0.000 2.404 93 I HA 0.264 4.434 4.170 -0.000 0.000 0.293 93 I C -0.847 175.071 176.117 -0.331 0.000 0.992 93 I CA -0.910 60.272 61.300 -0.197 0.000 1.149 93 I CB 2.136 40.050 38.000 -0.143 0.000 1.315 93 I HN -0.168 nan 8.210 nan 0.000 0.446 94 V N 4.911 124.569 119.914 -0.427 0.000 2.483 94 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 94 V C -0.220 175.644 176.094 -0.384 0.000 1.035 94 V CA -0.688 61.233 62.300 -0.633 0.000 0.896 94 V CB 1.782 32.984 31.823 -1.034 0.000 0.986 94 V HN 0.904 nan 8.190 nan 0.000 0.447 95 C N 5.114 124.232 119.300 -0.303 0.000 2.227 95 C HA 0.475 4.935 4.460 -0.000 0.000 0.333 95 C C 0.459 175.395 174.990 -0.091 0.000 1.145 95 C CA -0.667 58.267 59.018 -0.140 0.000 1.643 95 C CB -0.753 26.947 27.740 -0.068 0.000 2.185 95 C HN 0.931 nan 8.230 nan 0.000 0.497 96 E N 3.618 123.786 120.200 -0.054 0.000 1.932 96 E HA 0.212 4.562 4.350 -0.000 0.000 0.275 96 E C 0.406 177.098 176.600 0.154 0.000 1.159 96 E CA 0.125 56.570 56.400 0.076 0.000 0.905 96 E CB 0.121 29.917 29.700 0.159 0.000 1.059 96 E HN 0.759 nan 8.360 nan 0.000 0.400 97 S N 1.772 117.578 115.700 0.176 0.000 2.384 97 S HA 0.111 4.581 4.470 -0.000 0.000 0.227 97 S C 0.700 175.412 174.600 0.186 0.000 1.257 97 S CA -0.090 58.212 58.200 0.171 0.000 1.249 97 S CB 0.032 63.321 63.200 0.147 0.000 1.018 97 S HN 0.414 nan 8.310 nan 0.000 0.478 98 T N -3.199 111.480 114.554 0.208 0.000 2.990 98 T HA 0.464 4.814 4.350 -0.000 0.000 0.250 98 T C 1.717 176.457 174.700 0.066 0.000 1.041 98 T CA 0.663 62.866 62.100 0.171 0.000 1.010 98 T CB -0.245 68.749 68.868 0.211 0.000 1.003 98 T HN 1.343 nan 8.240 nan 0.000 0.499 99 G N 0.594 109.431 108.800 0.062 0.000 2.189 99 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 99 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 99 G C 0.790 175.657 174.900 -0.056 0.000 0.975 99 G CA 0.478 45.589 45.100 0.019 0.000 0.644 99 G HN 0.637 nan 8.290 nan 0.000 0.537 100 V N -0.838 118.962 119.914 -0.190 0.000 3.379 100 V HA 0.360 4.480 4.120 -0.000 0.000 0.249 100 V C 0.768 176.613 176.094 -0.415 0.000 1.184 100 V CA 0.899 62.967 62.300 -0.387 0.000 1.106 100 V CB -0.048 31.388 31.823 -0.646 0.000 0.826 100 V HN 0.245 nan 8.190 nan 0.000 0.465 101 F N 1.561 121.582 119.950 0.118 0.000 2.461 101 F HA 0.320 4.847 4.527 -0.000 0.000 0.321 101 F C 1.270 177.133 175.800 0.105 0.000 1.203 101 F CA -0.556 57.508 58.000 0.108 0.000 1.238 101 F CB -0.120 38.960 39.000 0.133 0.000 1.528 101 F HN -0.007 nan 8.300 nan 0.000 0.554 102 T N -2.708 111.954 114.554 0.179 0.000 3.264 102 T HA 0.242 4.592 4.350 -0.000 0.000 0.257 102 T C 0.415 175.184 174.700 0.115 0.000 0.976 102 T CA -0.158 62.023 62.100 0.134 0.000 0.908 102 T CB -0.635 68.281 68.868 0.081 0.000 1.082 102 T HN 0.359 nan 8.240 nan 0.000 0.567 103 T N -2.839 111.799 114.554 0.139 0.000 2.901 103 T HA 0.478 4.828 4.350 -0.000 0.000 0.293 103 T C 0.744 175.512 174.700 0.114 0.000 1.084 103 T CA -0.840 61.325 62.100 0.108 0.000 1.008 103 T CB 2.431 71.358 68.868 0.098 0.000 1.170 103 T HN 0.086 nan 8.240 nan 0.000 0.509 104 E N 0.342 120.600 120.200 0.096 0.000 2.077 104 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 104 E C 1.724 178.376 176.600 0.087 0.000 0.989 104 E CA 1.436 57.896 56.400 0.100 0.000 0.800 104 E CB -0.012 29.750 29.700 0.103 0.000 0.746 104 E HN 0.837 nan 8.360 nan 0.000 0.452 105 E N 0.508 120.755 120.200 0.078 0.000 2.038 105 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 105 E C 1.956 178.587 176.600 0.051 0.000 1.000 105 E CA 1.622 58.058 56.400 0.061 0.000 0.803 105 E CB 0.117 29.853 29.700 0.061 0.000 0.750 105 E HN 0.159 nan 8.360 nan 0.000 0.448 106 K N -0.050 120.402 120.400 0.087 0.000 2.007 106 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 106 K C 2.240 178.830 176.600 -0.017 0.000 1.047 106 K CA 0.955 57.293 56.287 0.084 0.000 0.937 106 K CB -0.180 32.494 32.500 0.290 0.000 0.718 106 K HN 0.116 nan 8.250 nan 0.000 0.438 107 A N 1.747 124.627 122.820 0.100 0.000 1.972 107 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 107 A C 2.132 179.774 177.584 0.097 0.000 1.169 107 A CA 2.055 54.175 52.037 0.137 0.000 0.635 107 A CB -0.703 18.426 19.000 0.214 0.000 0.810 107 A HN 0.408 nan 8.150 nan 0.000 0.446 108 S N -0.070 115.665 115.700 0.058 0.000 2.507 108 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 108 S C 1.617 176.223 174.600 0.011 0.000 0.988 108 S CA 1.035 59.270 58.200 0.058 0.000 0.944 108 S CB -0.675 62.561 63.200 0.059 0.000 0.762 108 S HN 0.490 nan 8.310 nan 0.000 0.526 109 L N 0.815 121.982 121.223 -0.093 0.000 2.265 109 L HA -0.079 4.261 4.340 -0.000 0.000 0.215 109 L C 2.590 179.401 176.870 -0.098 0.000 1.117 109 L CA 1.064 55.818 54.840 -0.144 0.000 0.782 109 L CB -0.814 41.084 42.059 -0.268 0.000 0.914 109 L HN 0.412 nan 8.230 nan 0.000 0.441 110 H N 0.085 119.184 119.070 0.048 0.000 2.489 110 H HA -0.070 4.486 4.556 -0.000 0.000 0.293 110 H C 2.272 177.694 175.328 0.157 0.000 1.066 110 H CA 1.075 57.227 56.048 0.172 0.000 1.305 110 H CB 0.073 29.878 29.762 0.072 0.000 1.386 110 H HN 0.395 nan 8.280 nan 0.000 0.551 111 L N 0.437 121.763 121.223 0.170 0.000 2.072 111 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 111 L C 2.390 179.321 176.870 0.101 0.000 1.079 111 L CA 0.990 55.899 54.840 0.115 0.000 0.752 111 L CB -0.311 41.794 42.059 0.076 0.000 0.906 111 L HN 0.110 nan 8.230 nan 0.000 0.436 112 K N 0.452 120.893 120.400 0.069 0.000 2.160 112 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 112 K C 1.907 178.534 176.600 0.046 0.000 1.047 112 K CA 1.343 57.651 56.287 0.035 0.000 0.930 112 K CB -0.489 32.008 32.500 -0.004 0.000 0.720 112 K HN 0.427 nan 8.250 nan 0.000 0.450 113 G N -0.293 108.573 108.800 0.109 0.000 2.920 113 G HA2 0.131 4.091 3.960 -0.000 0.000 0.208 113 G HA3 0.131 4.091 3.960 -0.000 0.000 0.208 113 G C 0.850 175.841 174.900 0.152 0.000 1.159 113 G CA 0.442 45.603 45.100 0.102 0.000 0.784 113 G HN 0.425 nan 8.290 nan 0.000 0.535 114 G N -1.622 107.266 108.800 0.148 0.000 2.184 114 G HA2 0.154 4.114 3.960 -0.000 0.000 0.206 114 G HA3 0.154 4.114 3.960 -0.000 0.000 0.206 114 G C 0.454 175.433 174.900 0.131 0.000 0.995 114 G CA 0.068 45.242 45.100 0.123 0.000 0.651 114 G HN 1.238 nan 8.290 nan 0.000 0.511 115 A N 0.120 123.034 122.820 0.157 0.000 2.363 115 A HA 0.745 5.065 4.320 -0.000 0.000 0.270 115 A C 1.132 178.730 177.584 0.022 0.000 1.121 115 A CA 0.890 52.948 52.037 0.034 0.000 0.800 115 A CB 0.520 19.445 19.000 -0.124 0.000 1.052 115 A HN 0.371 nan 8.150 nan 0.000 0.493 116 K N 0.879 121.276 120.400 -0.004 0.000 2.099 116 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 116 K C 0.082 176.693 176.600 0.017 0.000 1.047 116 K CA 0.805 57.100 56.287 0.014 0.000 0.963 116 K CB 0.043 32.550 32.500 0.011 0.000 0.759 116 K HN 0.467 nan 8.250 nan 0.000 0.451 117 K N 1.123 121.512 120.400 -0.019 0.000 2.318 117 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 117 K C -0.992 175.567 176.600 -0.067 0.000 0.942 117 K CA -0.724 55.558 56.287 -0.009 0.000 0.808 117 K CB 2.663 35.156 32.500 -0.013 0.000 1.189 117 K HN -0.222 nan 8.250 nan 0.000 0.428 118 V N 3.098 122.996 119.914 -0.026 0.000 2.588 118 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 118 V C -0.263 175.815 176.094 -0.026 0.000 1.042 118 V CA -0.847 61.420 62.300 -0.055 0.000 0.877 118 V CB 1.907 33.746 31.823 0.027 0.000 0.996 118 V HN 0.604 nan 8.190 nan 0.000 0.425 119 I N 5.240 125.774 120.570 -0.060 0.000 2.382 119 I HA 0.463 4.632 4.170 -0.000 0.000 0.286 119 I C -0.426 175.693 176.117 0.004 0.000 1.002 119 I CA -0.410 60.871 61.300 -0.032 0.000 1.135 119 I CB 1.754 39.712 38.000 -0.069 0.000 1.288 119 I HN 0.465 nan 8.210 nan 0.000 0.448 120 I N 5.284 125.883 120.570 0.048 0.000 2.416 120 I HA 0.065 4.235 4.170 -0.000 0.000 0.288 120 I C 1.009 177.193 176.117 0.111 0.000 1.051 120 I CA -0.034 61.321 61.300 0.092 0.000 1.375 120 I CB 1.194 39.257 38.000 0.105 0.000 1.407 120 I HN 0.622 nan 8.210 nan 0.000 0.516 121 S N 5.048 120.837 115.700 0.148 0.000 2.994 121 S HA 0.655 5.125 4.470 -0.000 0.000 0.247 121 S C 0.037 174.813 174.600 0.294 0.000 1.323 121 S CA -0.437 57.920 58.200 0.262 0.000 1.246 121 S CB -0.281 63.072 63.200 0.255 0.000 0.994 121 S HN 0.784 nan 8.310 nan 0.000 0.484 122 A N 1.286 124.237 122.820 0.218 0.000 2.569 122 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 122 A C -3.268 174.369 177.584 0.088 0.000 1.032 122 A CA -1.432 50.674 52.037 0.116 0.000 0.669 122 A CB 0.378 19.420 19.000 0.069 0.000 1.290 122 A HN 0.261 nan 8.150 nan 0.000 0.422 123 P HA 0.300 nan 4.420 nan 0.000 0.271 123 P C -2.608 174.708 177.300 0.026 0.000 1.216 123 P CA -0.535 62.581 63.100 0.027 0.000 0.771 123 P CB 0.125 31.831 31.700 0.010 0.000 0.864 124 P HA 0.219 nan 4.420 nan 0.000 0.276 124 P C 0.371 177.683 177.300 0.020 0.000 1.244 124 P CA -0.272 62.843 63.100 0.024 0.000 0.801 124 P CB 1.499 33.205 31.700 0.010 0.000 1.006 125 K N -0.106 120.313 120.400 0.031 0.000 2.284 125 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 125 K C 1.062 177.677 176.600 0.025 0.000 1.048 125 K CA 0.679 56.982 56.287 0.026 0.000 0.987 125 K CB 0.025 32.545 32.500 0.033 0.000 0.800 125 K HN 0.621 nan 8.250 nan 0.000 0.486 126 D N -0.154 120.264 120.400 0.031 0.000 2.446 126 D HA -0.003 4.637 4.640 -0.000 0.000 0.288 126 D C 0.409 176.721 176.300 0.020 0.000 1.195 126 D CA -0.330 53.689 54.000 0.032 0.000 1.095 126 D CB -0.099 40.728 40.800 0.046 0.000 1.153 126 D HN -0.258 nan 8.370 nan 0.000 0.568 127 N N -0.848 117.868 118.700 0.028 0.000 2.295 127 N HA 0.117 4.857 4.740 -0.000 0.000 0.221 127 N C -0.358 175.152 175.510 -0.001 0.000 1.129 127 N CA -0.142 52.919 53.050 0.017 0.000 0.836 127 N CB 0.411 38.921 38.487 0.038 0.000 1.040 127 N HN 0.153 nan 8.380 nan 0.000 0.494 128 V N 3.958 123.869 119.914 -0.006 0.000 2.694 128 V HA 0.006 4.126 4.120 -0.000 0.000 0.306 128 V C -1.635 174.353 176.094 -0.177 0.000 1.054 128 V CA -0.741 61.530 62.300 -0.048 0.000 1.161 128 V CB 0.355 32.172 31.823 -0.009 0.000 0.916 128 V HN 0.169 nan 8.190 nan 0.000 0.490 129 P HA 0.132 nan 4.420 nan 0.000 0.268 129 P C -0.739 176.181 177.300 -0.635 0.000 1.204 129 P CA -0.030 62.708 63.100 -0.603 0.000 0.768 129 P CB 0.655 31.737 31.700 -1.030 0.000 0.842 130 M N 3.096 122.322 119.600 -0.624 0.000 2.336 130 M HA 0.384 4.864 4.480 -0.000 0.000 0.342 130 M C -0.807 175.119 176.300 -0.625 0.000 1.128 130 M CA -0.523 54.506 55.300 -0.452 0.000 1.016 130 M CB 1.297 33.770 32.600 -0.211 0.000 1.665 130 M HN 0.295 nan 8.290 nan 0.000 0.445 131 Y N 1.047 121.315 120.300 -0.053 0.000 2.462 131 Y HA 0.607 5.157 4.550 -0.000 0.000 0.346 131 Y C -0.473 175.394 175.900 -0.054 0.000 0.976 131 Y CA -1.066 57.001 58.100 -0.055 0.000 1.044 131 Y CB 1.848 40.266 38.460 -0.069 0.000 1.230 131 Y HN 0.299 nan 8.280 nan 0.000 0.455 132 V N 4.847 124.828 119.914 0.111 0.000 2.376 132 V HA 0.271 4.391 4.120 -0.000 0.000 0.287 132 V C -0.197 175.896 176.094 -0.002 0.000 1.015 132 V CA -1.070 61.253 62.300 0.039 0.000 0.834 132 V CB 1.223 33.059 31.823 0.022 0.000 1.001 132 V HN 0.706 nan 8.190 nan 0.000 0.428 133 M N 3.371 122.948 119.600 -0.039 0.000 2.261 133 M HA 0.189 4.669 4.480 -0.000 0.000 0.350 133 M C 1.472 177.734 176.300 -0.063 0.000 1.343 133 M CA 1.499 56.746 55.300 -0.088 0.000 1.003 133 M CB -0.492 32.055 32.600 -0.088 0.000 1.848 133 M HN 1.085 nan 8.290 nan 0.000 0.456 134 G N 2.663 111.410 108.800 -0.088 0.000 2.199 134 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 134 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 134 G C 0.501 175.374 174.900 -0.045 0.000 0.982 134 G CA 0.318 45.384 45.100 -0.057 0.000 0.632 134 G HN 0.548 nan 8.290 nan 0.000 0.529 135 V N 0.388 120.279 119.914 -0.038 0.000 2.948 135 V HA 0.249 4.369 4.120 -0.000 0.000 0.234 135 V C 1.475 177.566 176.094 -0.006 0.000 1.205 135 V CA 1.686 63.973 62.300 -0.021 0.000 1.234 135 V CB 0.406 32.222 31.823 -0.012 0.000 1.020 135 V HN 0.686 nan 8.190 nan 0.000 0.491 136 N N 0.309 119.021 118.700 0.020 0.000 2.217 136 N HA -0.034 4.706 4.740 -0.000 0.000 0.239 136 N C 0.845 176.424 175.510 0.114 0.000 1.330 136 N CA 0.439 53.532 53.050 0.072 0.000 0.838 136 N CB -0.899 37.654 38.487 0.110 0.000 1.287 136 N HN 0.509 nan 8.380 nan 0.000 0.498 137 N N 1.138 119.818 118.700 -0.034 0.000 2.289 137 N HA -0.172 4.568 4.740 -0.000 0.000 0.184 137 N C 1.088 176.413 175.510 -0.309 0.000 1.016 137 N CA 1.946 54.850 53.050 -0.243 0.000 0.872 137 N CB -0.877 37.344 38.487 -0.443 0.000 0.973 137 N HN 0.333 nan 8.380 nan 0.000 0.433 138 T N -2.024 112.411 114.554 -0.198 0.000 3.051 138 T HA 0.023 4.373 4.350 -0.000 0.000 0.269 138 T C 1.409 176.173 174.700 0.107 0.000 1.127 138 T CA 0.606 62.705 62.100 -0.001 0.000 1.107 138 T CB -0.196 68.677 68.868 0.008 0.000 0.898 138 T HN 0.287 nan 8.240 nan 0.000 0.517 139 E N 0.070 120.335 120.200 0.108 0.000 2.418 139 E HA 0.021 4.371 4.350 -0.000 0.000 0.197 139 E C 0.026 176.768 176.600 0.237 0.000 1.026 139 E CA -0.195 56.320 56.400 0.191 0.000 0.862 139 E CB -0.109 29.756 29.700 0.274 0.000 0.799 139 E HN 0.711 nan 8.360 nan 0.000 0.518 140 Y N 2.136 122.392 120.300 -0.074 0.000 2.717 140 Y HA -0.076 4.474 4.550 -0.000 0.000 0.330 140 Y C -0.213 175.766 175.900 0.132 0.000 1.217 140 Y CA -0.081 57.949 58.100 -0.118 0.000 1.506 140 Y CB 0.427 38.643 38.460 -0.408 0.000 1.268 140 Y HN -0.223 nan 8.280 nan 0.000 0.561 141 D N 8.981 129.126 120.400 -0.425 0.000 2.462 141 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 141 D C -2.028 173.821 176.300 -0.751 0.000 1.122 141 D CA -2.212 51.503 54.000 -0.474 0.000 0.864 141 D CB 1.858 42.554 40.800 -0.173 0.000 1.098 141 D HN 0.386 nan 8.370 nan 0.000 0.541 142 P HA -0.145 nan 4.420 nan 0.000 0.221 142 P C 1.031 178.226 177.300 -0.175 0.000 1.145 142 P CA 0.776 63.635 63.100 -0.402 0.000 0.795 142 P CB 0.264 31.856 31.700 -0.180 0.000 0.775 143 S N -1.358 114.218 115.700 -0.207 0.000 2.558 143 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 143 S C 1.515 175.993 174.600 -0.203 0.000 0.975 143 S CA 0.214 58.322 58.200 -0.153 0.000 0.912 143 S CB -0.407 62.713 63.200 -0.133 0.000 0.776 143 S HN 0.164 nan 8.310 nan 0.000 0.526 144 K N -0.386 119.816 120.400 -0.332 0.000 2.440 144 K HA 0.385 4.705 4.320 -0.000 0.000 0.207 144 K C -1.168 174.974 176.600 -0.764 0.000 1.112 144 K CA -0.058 55.887 56.287 -0.570 0.000 1.036 144 K CB 0.764 32.804 32.500 -0.765 0.000 0.935 144 K HN 0.289 nan 8.250 nan 0.000 0.564 145 F N -0.055 119.925 119.950 0.050 0.000 2.581 145 F HA 0.376 4.903 4.527 -0.000 0.000 0.311 145 F C 0.473 176.392 175.800 0.197 0.000 1.113 145 F CA -1.157 56.940 58.000 0.162 0.000 0.935 145 F CB 1.554 40.739 39.000 0.308 0.000 1.232 145 F HN -0.217 nan 8.300 nan 0.000 0.445 146 N N 0.608 119.518 118.700 0.350 0.000 2.239 146 N HA 0.182 4.922 4.740 -0.000 0.000 0.208 146 N C -0.850 174.779 175.510 0.199 0.000 1.200 146 N CA 0.510 53.698 53.050 0.230 0.000 0.895 146 N CB 1.776 40.349 38.487 0.144 0.000 1.085 146 N HN 0.203 nan 8.380 nan 0.000 0.500 147 V N 3.540 123.593 119.914 0.232 0.000 2.409 147 V HA 0.502 4.622 4.120 -0.000 0.000 0.290 147 V C -0.051 176.127 176.094 0.141 0.000 1.017 147 V CA -0.817 61.580 62.300 0.161 0.000 0.841 147 V CB 1.689 33.599 31.823 0.146 0.000 1.003 147 V HN 0.062 nan 8.190 nan 0.000 0.426 148 I N 1.410 122.037 120.570 0.094 0.000 3.108 148 I HA 0.901 5.071 4.170 -0.000 0.000 0.312 148 I C -0.400 175.734 176.117 0.028 0.000 1.095 148 I CA -0.611 60.720 61.300 0.052 0.000 1.000 148 I CB 2.510 40.607 38.000 0.161 0.000 1.229 148 I HN 0.482 nan 8.210 nan 0.000 0.454 149 S N 1.275 116.968 115.700 -0.012 0.000 2.532 149 S HA 0.393 4.863 4.470 -0.000 0.000 0.301 149 S C -0.116 174.501 174.600 0.027 0.000 1.083 149 S CA -0.600 57.604 58.200 0.006 0.000 1.025 149 S CB 1.345 64.532 63.200 -0.021 0.000 1.056 149 S HN 0.776 nan 8.310 nan 0.000 0.494 150 N N 2.472 121.205 118.700 0.054 0.000 2.295 150 N HA 0.440 5.179 4.740 -0.000 0.000 0.221 150 N C 0.543 176.145 175.510 0.153 0.000 1.129 150 N CA 0.728 53.796 53.050 0.029 0.000 0.836 150 N CB -0.161 38.237 38.487 -0.148 0.000 1.040 150 N HN 0.951 nan 8.380 nan 0.000 0.494 151 A N -0.629 122.275 122.820 0.140 0.000 5.823 151 A HA -0.189 4.131 4.320 -0.000 0.000 0.273 151 A C 0.300 178.025 177.584 0.235 0.000 2.094 151 A CA 0.815 52.937 52.037 0.141 0.000 0.713 151 A CB -2.102 16.958 19.000 0.100 0.000 1.132 151 A HN 0.859 nan 8.150 nan 0.000 0.363 152 S N -1.924 113.855 115.700 0.133 0.000 2.715 152 S HA 0.554 5.024 4.470 -0.000 0.000 0.307 152 S C 1.272 175.782 174.600 -0.150 0.000 1.119 152 S CA 0.302 58.438 58.200 -0.108 0.000 0.937 152 S CB 1.041 64.193 63.200 -0.080 0.000 1.150 152 S HN 2.411 nan 8.310 nan 0.000 0.521 153 C N -0.127 118.926 119.300 -0.412 0.000 2.429 153 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 153 C C 2.472 177.441 174.990 -0.034 0.000 1.262 153 C CA 1.312 60.267 59.018 -0.104 0.000 1.733 153 C CB -2.240 25.479 27.740 -0.034 0.000 2.010 153 C HN 0.895 nan 8.230 nan 0.000 0.483 154 T N 1.370 115.924 114.554 0.000 0.000 2.737 154 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 154 T C 1.878 176.472 174.700 -0.175 0.000 1.038 154 T CA 2.325 64.366 62.100 -0.098 0.000 1.144 154 T CB -0.729 68.229 68.868 0.150 0.000 0.866 154 T HN 0.677 nan 8.240 nan 0.000 0.434 155 T N 2.470 116.983 114.554 -0.068 0.000 2.833 155 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 155 T C 1.907 176.575 174.700 -0.053 0.000 1.054 155 T CA 0.778 62.849 62.100 -0.049 0.000 1.135 155 T CB -0.298 68.566 68.868 -0.007 0.000 0.869 155 T HN 0.359 nan 8.240 nan 0.000 0.466 156 N N 0.259 118.945 118.700 -0.023 0.000 2.459 156 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 156 N C 1.966 177.425 175.510 -0.086 0.000 1.046 156 N CA 0.489 53.541 53.050 0.003 0.000 0.904 156 N CB -0.170 38.394 38.487 0.129 0.000 0.964 156 N HN 0.403 nan 8.380 nan 0.000 0.444 157 C N -0.084 119.062 119.300 -0.256 0.000 2.538 157 C HA 0.152 4.612 4.460 -0.000 0.000 0.281 157 C C 2.589 177.464 174.990 -0.192 0.000 1.320 157 C CA -0.065 58.755 59.018 -0.330 0.000 1.714 157 C CB -0.975 26.231 27.740 -0.890 0.000 2.095 157 C HN 0.310 nan 8.230 nan 0.000 0.497 158 L N 2.241 123.353 121.223 -0.184 0.000 2.044 158 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 158 L C 2.667 179.494 176.870 -0.071 0.000 1.075 158 L CA 2.533 57.309 54.840 -0.107 0.000 0.747 158 L CB -1.061 40.943 42.059 -0.092 0.000 0.903 158 L HN 0.374 nan 8.230 nan 0.000 0.435 159 A N 0.865 123.648 122.820 -0.062 0.000 1.873 159 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 159 A C 0.055 177.614 177.584 -0.043 0.000 1.193 159 A CA 2.210 54.222 52.037 -0.042 0.000 0.629 159 A CB -2.312 16.670 19.000 -0.029 0.000 0.826 159 A HN 0.514 nan 8.150 nan 0.000 0.447 160 P HA -0.149 nan 4.420 nan 0.000 0.215 160 P C 1.737 178.999 177.300 -0.063 0.000 1.153 160 P CA 1.269 64.343 63.100 -0.042 0.000 0.853 160 P CB -0.188 31.497 31.700 -0.025 0.000 0.788 161 L N 0.398 121.579 121.223 -0.071 0.000 1.994 161 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 161 L C 2.579 179.397 176.870 -0.087 0.000 1.071 161 L CA 2.275 57.053 54.840 -0.102 0.000 0.745 161 L CB -1.664 40.343 42.059 -0.086 0.000 0.892 161 L HN -0.084 nan 8.230 nan 0.000 0.431 162 A N -0.406 122.379 122.820 -0.059 0.000 1.940 162 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 162 A C 2.460 180.019 177.584 -0.042 0.000 1.176 162 A CA 2.111 54.124 52.037 -0.040 0.000 0.631 162 A CB -0.721 18.261 19.000 -0.031 0.000 0.814 162 A HN 0.577 nan 8.150 nan 0.000 0.446 163 K N -0.127 120.243 120.400 -0.050 0.000 2.026 163 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 163 K C 1.863 178.419 176.600 -0.074 0.000 1.048 163 K CA 1.767 58.022 56.287 -0.053 0.000 0.929 163 K CB -0.370 32.101 32.500 -0.048 0.000 0.713 163 K HN 0.487 nan 8.250 nan 0.000 0.439 164 I N 1.411 121.926 120.570 -0.091 0.000 2.163 164 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 164 I C 2.295 178.333 176.117 -0.132 0.000 1.085 164 I CA 0.892 62.118 61.300 -0.123 0.000 1.347 164 I CB -0.297 37.616 38.000 -0.144 0.000 1.044 164 I HN 0.213 nan 8.210 nan 0.000 0.408 165 I N 0.781 121.307 120.570 -0.072 0.000 2.226 165 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 165 I C 2.306 178.429 176.117 0.010 0.000 1.100 165 I CA 1.679 62.996 61.300 0.029 0.000 1.374 165 I CB -1.674 36.364 38.000 0.062 0.000 1.057 165 I HN 0.345 nan 8.210 nan 0.000 0.413 166 N N 1.252 119.939 118.700 -0.021 0.000 2.142 166 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 166 N C 1.414 176.885 175.510 -0.065 0.000 1.023 166 N CA 1.505 54.543 53.050 -0.019 0.000 0.852 166 N CB -0.005 38.471 38.487 -0.018 0.000 0.998 166 N HN 0.181 nan 8.380 nan 0.000 0.424 167 D N 0.039 120.377 120.400 -0.104 0.000 2.104 167 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 167 D C 1.752 177.925 176.300 -0.211 0.000 0.994 167 D CA 1.032 54.953 54.000 -0.132 0.000 0.830 167 D CB -0.019 40.702 40.800 -0.131 0.000 0.959 167 D HN 0.246 nan 8.370 nan 0.000 0.452 168 K N -0.512 119.665 120.400 -0.372 0.000 2.067 168 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 168 K C 1.836 178.001 176.600 -0.725 0.000 1.048 168 K CA 0.734 56.602 56.287 -0.698 0.000 0.954 168 K CB -0.147 31.619 32.500 -1.224 0.000 0.737 168 K HN 0.235 nan 8.250 nan 0.000 0.444 169 F N -0.400 119.537 119.950 -0.021 0.000 2.712 169 F HA 0.317 4.844 4.527 -0.000 0.000 0.297 169 F C 0.764 176.561 175.800 -0.005 0.000 1.114 169 F CA 0.009 58.003 58.000 -0.009 0.000 1.305 169 F CB 0.104 39.101 39.000 -0.005 0.000 1.086 169 F HN 0.081 nan 8.300 nan 0.000 0.599 170 G N 2.042 110.906 108.800 0.107 0.000 3.153 170 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 170 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 170 G C -0.801 174.152 174.900 0.088 0.000 0.995 170 G CA -0.904 44.237 45.100 0.068 0.000 0.783 170 G HN 0.185 nan 8.290 nan 0.000 0.551 171 I N 3.047 123.652 120.570 0.058 0.000 2.312 171 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 171 I C 1.625 177.769 176.117 0.045 0.000 1.008 171 I CA -0.927 60.407 61.300 0.058 0.000 1.226 171 I CB 1.397 39.423 38.000 0.043 0.000 1.371 171 I HN 0.341 nan 8.210 nan 0.000 0.468 172 V N 5.580 125.524 119.914 0.051 0.000 2.346 172 V HA -0.069 4.051 4.120 -0.000 0.000 0.244 172 V C 0.599 176.713 176.094 0.033 0.000 1.037 172 V CA 1.394 63.716 62.300 0.037 0.000 1.029 172 V CB -0.546 31.297 31.823 0.035 0.000 0.663 172 V HN 0.910 nan 8.190 nan 0.000 0.454 173 E N -1.381 118.847 120.200 0.047 0.000 2.380 173 E HA 0.613 4.963 4.350 -0.000 0.000 0.281 173 E C -0.614 176.026 176.600 0.067 0.000 0.999 173 E CA -0.557 55.871 56.400 0.046 0.000 0.800 173 E CB 1.889 31.611 29.700 0.037 0.000 1.228 173 E HN 0.156 nan 8.360 nan 0.000 0.436 174 G N 1.272 110.102 108.800 0.051 0.000 2.718 174 G HA2 0.607 4.567 3.960 -0.000 0.000 0.295 174 G HA3 0.607 4.567 3.960 -0.000 0.000 0.295 174 G C -1.584 173.337 174.900 0.034 0.000 1.421 174 G CA -0.836 44.294 45.100 0.051 0.000 0.902 174 G HN 0.353 nan 8.290 nan 0.000 0.501 175 L N 1.805 123.046 121.223 0.031 0.000 2.381 175 L HA 0.638 4.978 4.340 -0.000 0.000 0.274 175 L C -0.108 176.756 176.870 -0.010 0.000 0.988 175 L CA -0.686 54.162 54.840 0.013 0.000 0.824 175 L CB 2.291 44.368 42.059 0.029 0.000 1.263 175 L HN 0.521 nan 8.230 nan 0.000 0.410 176 M N 2.462 122.049 119.600 -0.021 0.000 2.528 176 M HA 0.572 5.052 4.480 -0.000 0.000 0.321 176 M C -1.346 174.924 176.300 -0.049 0.000 1.153 176 M CA -0.083 55.195 55.300 -0.038 0.000 0.951 176 M CB 2.176 34.752 32.600 -0.040 0.000 1.705 176 M HN 0.493 nan 8.290 nan 0.000 0.451 177 T N 2.304 116.820 114.554 -0.062 0.000 2.879 177 T HA 0.377 4.727 4.350 -0.000 0.000 0.290 177 T C -0.966 173.678 174.700 -0.094 0.000 0.993 177 T CA -0.383 61.671 62.100 -0.077 0.000 0.975 177 T CB 1.573 70.400 68.868 -0.070 0.000 0.981 177 T HN 0.721 nan 8.240 nan 0.000 0.439 178 T N 2.708 117.181 114.554 -0.134 0.000 2.792 178 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 178 T C -0.453 174.130 174.700 -0.193 0.000 0.990 178 T CA -0.488 61.528 62.100 -0.140 0.000 0.960 178 T CB 0.552 69.328 68.868 -0.154 0.000 0.939 178 T HN 0.318 nan 8.240 nan 0.000 0.439 179 V N 7.226 127.080 119.914 -0.099 0.000 2.353 179 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 179 V C 0.349 176.463 176.094 0.033 0.000 1.049 179 V CA -0.517 61.749 62.300 -0.056 0.000 0.896 179 V CB -0.214 31.579 31.823 -0.049 0.000 1.025 179 V HN 0.906 nan 8.190 nan 0.000 0.475 180 H N 2.672 121.734 119.070 -0.014 0.000 2.502 180 H HA 0.376 4.932 4.556 -0.000 0.000 0.327 180 H C 0.675 175.986 175.328 -0.029 0.000 1.099 180 H CA -0.516 55.515 56.048 -0.029 0.000 1.323 180 H CB 1.364 31.125 29.762 -0.002 0.000 1.450 180 H HN 0.759 nan 8.280 nan 0.000 0.502 181 S N 2.597 118.329 115.700 0.054 0.000 2.624 181 S HA -0.010 4.459 4.470 -0.000 0.000 0.263 181 S C 1.453 176.051 174.600 -0.004 0.000 1.287 181 S CA -0.803 57.405 58.200 0.013 0.000 0.990 181 S CB 0.699 63.886 63.200 -0.022 0.000 0.950 181 S HN 0.630 nan 8.310 nan 0.000 0.561 182 L N -0.792 120.429 121.223 -0.003 0.000 2.353 182 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 182 L C 2.009 178.861 176.870 -0.029 0.000 1.133 182 L CA 1.801 56.637 54.840 -0.006 0.000 0.798 182 L CB -2.082 39.977 42.059 -0.000 0.000 0.922 182 L HN 0.900 nan 8.230 nan 0.000 0.445 183 T N -3.088 111.438 114.554 -0.047 0.000 3.100 183 T HA 0.516 4.866 4.350 -0.000 0.000 0.253 183 T C 1.043 175.681 174.700 -0.103 0.000 1.118 183 T CA 0.113 62.182 62.100 -0.053 0.000 1.058 183 T CB -0.388 68.462 68.868 -0.030 0.000 0.953 183 T HN 0.487 nan 8.240 nan 0.000 0.515 199 W N 2.626 123.928 121.300 0.003 0.000 2.381 199 W HA 0.051 4.711 4.660 -0.000 0.000 0.301 199 W C 2.015 178.536 176.519 0.003 0.000 1.205 199 W CA 0.592 57.938 57.345 0.003 0.000 1.285 199 W CB -0.688 28.774 29.460 0.002 0.000 1.133 199 W HN 0.503 nan 8.180 nan 0.000 0.521 200 R N 0.269 120.911 120.500 0.236 0.000 2.083 200 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 200 R C 2.330 178.689 176.300 0.098 0.000 1.137 200 R CA 1.779 57.960 56.100 0.135 0.000 0.951 200 R CB -1.247 29.108 30.300 0.092 0.000 0.851 200 R HN 0.083 nan 8.270 nan 0.000 0.434 201 A N 1.034 123.911 122.820 0.096 0.000 1.997 201 A HA -0.158 4.161 4.320 -0.000 0.000 0.221 201 A C 2.300 179.921 177.584 0.061 0.000 1.172 201 A CA 1.935 54.015 52.037 0.071 0.000 0.645 201 A CB -1.025 18.016 19.000 0.069 0.000 0.813 201 A HN 0.515 nan 8.150 nan 0.000 0.454 202 G N -1.242 107.600 108.800 0.071 0.000 2.813 202 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 202 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 202 G C 0.823 175.736 174.900 0.023 0.000 1.150 202 G CA -0.378 44.747 45.100 0.042 0.000 0.785 202 G HN 0.323 nan 8.290 nan 0.000 0.535 203 R N -0.247 120.272 120.500 0.032 0.000 2.679 203 R HA 0.117 4.457 4.340 -0.000 0.000 0.269 203 R C 0.146 176.455 176.300 0.016 0.000 1.076 203 R CA -0.819 55.292 56.100 0.019 0.000 1.160 203 R CB 0.184 30.500 30.300 0.028 0.000 1.054 203 R HN 0.050 nan 8.270 nan 0.000 0.507 204 C N 2.385 121.691 119.300 0.008 0.000 2.409 204 C HA 0.030 4.490 4.460 -0.000 0.000 0.399 204 C C 1.964 176.961 174.990 0.013 0.000 1.505 204 C CA 0.224 59.247 59.018 0.008 0.000 1.435 204 C CB -1.498 26.244 27.740 0.004 0.000 2.462 204 C HN 0.786 nan 8.230 nan 0.000 0.619 205 A N 4.904 127.732 122.820 0.014 0.000 1.897 205 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 205 A C 2.180 179.773 177.584 0.015 0.000 1.181 205 A CA 1.565 53.612 52.037 0.017 0.000 0.620 205 A CB -0.890 18.120 19.000 0.017 0.000 0.821 205 A HN 1.220 nan 8.150 nan 0.000 0.443 206 G N -1.100 107.706 108.800 0.011 0.000 2.882 206 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.206 206 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.206 206 G C 0.823 175.729 174.900 0.009 0.000 1.155 206 G CA 1.009 46.114 45.100 0.009 0.000 0.800 206 G HN 0.549 nan 8.290 nan 0.000 0.524 207 N N -0.787 117.920 118.700 0.010 0.000 2.082 207 N HA 0.052 4.792 4.740 -0.000 0.000 0.228 207 N C -0.346 175.171 175.510 0.012 0.000 1.341 207 N CA -0.338 52.718 53.050 0.009 0.000 0.873 207 N CB 0.540 39.031 38.487 0.007 0.000 1.137 207 N HN 0.028 nan 8.380 nan 0.000 0.505 208 N N 0.090 118.799 118.700 0.015 0.000 2.312 208 N HA 0.413 5.153 4.740 -0.000 0.000 0.296 208 N C -1.134 174.388 175.510 0.020 0.000 1.193 208 N CA -0.412 52.648 53.050 0.017 0.000 0.773 208 N CB 2.106 40.605 38.487 0.019 0.000 1.435 208 N HN -0.029 nan 8.380 nan 0.000 0.484 209 I N 2.013 122.594 120.570 0.019 0.000 2.321 209 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 209 I C -0.248 175.882 176.117 0.020 0.000 0.998 209 I CA -0.384 60.926 61.300 0.018 0.000 1.227 209 I CB 0.818 38.826 38.000 0.013 0.000 1.368 209 I HN 0.239 nan 8.210 nan 0.000 0.466 210 I N 8.503 129.087 120.570 0.024 0.000 2.411 210 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 210 I C -2.413 173.718 176.117 0.023 0.000 1.012 210 I CA -2.083 59.234 61.300 0.028 0.000 1.119 210 I CB 1.681 39.703 38.000 0.037 0.000 1.261 210 I HN 0.210 nan 8.210 nan 0.000 0.448 211 P HA 0.227 nan 4.420 nan 0.000 0.268 211 P C -0.628 176.679 177.300 0.012 0.000 1.205 211 P CA 0.084 63.188 63.100 0.007 0.000 0.771 211 P CB 0.963 32.666 31.700 0.006 0.000 0.858 212 A N 2.091 124.912 122.820 0.001 0.000 2.567 212 A HA 0.748 5.068 4.320 -0.000 0.000 0.289 212 A C -0.793 176.788 177.584 -0.004 0.000 1.177 212 A CA -0.405 51.638 52.037 0.011 0.000 0.694 212 A CB 0.990 20.012 19.000 0.037 0.000 1.292 212 A HN 0.345 nan 8.150 nan 0.000 0.425 213 S N -0.547 115.157 115.700 0.007 0.000 2.638 213 S HA 0.859 5.329 4.470 -0.000 0.000 0.298 213 S C -0.332 174.275 174.600 0.012 0.000 1.111 213 S CA -0.212 57.987 58.200 -0.001 0.000 1.027 213 S CB 1.596 64.794 63.200 -0.003 0.000 1.064 213 S HN 1.183 nan 8.310 nan 0.000 0.525 214 T N -0.489 114.067 114.554 0.002 0.000 2.942 214 T HA 0.555 4.905 4.350 -0.000 0.000 0.327 214 T C 0.289 174.990 174.700 0.002 0.000 1.360 214 T CA -0.297 61.813 62.100 0.017 0.000 1.055 214 T CB 1.116 69.991 68.868 0.012 0.000 1.261 214 T HN 0.648 nan 8.240 nan 0.000 0.485 215 G N 1.192 109.996 108.800 0.006 0.000 3.393 215 G HA2 0.466 4.426 3.960 -0.000 0.000 0.255 215 G HA3 0.466 4.426 3.960 -0.000 0.000 0.255 215 G C 1.449 176.345 174.900 -0.007 0.000 1.097 215 G CA 0.633 45.731 45.100 -0.003 0.000 0.780 215 G HN 1.028 nan 8.290 nan 0.000 0.540 216 A N 1.475 124.292 122.820 -0.005 0.000 1.884 216 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 216 A C 2.780 180.351 177.584 -0.021 0.000 1.197 216 A CA 2.501 54.530 52.037 -0.013 0.000 0.637 216 A CB -0.796 18.195 19.000 -0.014 0.000 0.827 216 A HN 0.815 nan 8.150 nan 0.000 0.450 217 A N -0.768 122.039 122.820 -0.022 0.000 1.902 217 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 217 A C 2.097 179.671 177.584 -0.017 0.000 1.181 217 A CA 1.899 53.923 52.037 -0.021 0.000 0.623 217 A CB -0.362 18.626 19.000 -0.019 0.000 0.818 217 A HN 0.389 nan 8.150 nan 0.000 0.443 218 K N -0.116 120.275 120.400 -0.015 0.000 2.097 218 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 218 K C 2.203 178.793 176.600 -0.017 0.000 1.050 218 K CA 1.238 57.517 56.287 -0.014 0.000 0.938 218 K CB -0.803 31.690 32.500 -0.012 0.000 0.718 218 K HN 0.454 nan 8.250 nan 0.000 0.442 219 A N 1.125 123.934 122.820 -0.019 0.000 1.972 219 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 219 A C 2.417 179.985 177.584 -0.026 0.000 1.169 219 A CA 1.308 53.330 52.037 -0.024 0.000 0.635 219 A CB -0.549 18.439 19.000 -0.021 0.000 0.810 219 A HN 0.060 nan 8.150 nan 0.000 0.446 220 V N -0.149 119.751 119.914 -0.023 0.000 2.626 220 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 220 V C 2.662 178.744 176.094 -0.019 0.000 1.067 220 V CA 1.692 63.978 62.300 -0.023 0.000 1.081 220 V CB -1.187 30.621 31.823 -0.024 0.000 0.686 220 V HN 0.620 nan 8.190 nan 0.000 0.468 221 G N -0.503 108.286 108.800 -0.017 0.000 2.509 221 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 221 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 221 G C 1.635 176.526 174.900 -0.014 0.000 1.124 221 G CA 0.467 45.559 45.100 -0.013 0.000 0.776 221 G HN 0.497 nan 8.290 nan 0.000 0.547 222 K N -0.434 119.953 120.400 -0.022 0.000 2.244 222 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 222 K C 2.345 178.927 176.600 -0.031 0.000 1.052 222 K CA 0.139 56.409 56.287 -0.028 0.000 0.980 222 K CB 0.202 32.678 32.500 -0.041 0.000 0.838 222 K HN 0.137 nan 8.250 nan 0.000 0.481 223 V N 1.745 121.640 119.914 -0.033 0.000 2.667 223 V HA -0.058 4.062 4.120 -0.000 0.000 0.252 223 V C 1.030 177.120 176.094 -0.007 0.000 1.065 223 V CA 1.194 63.479 62.300 -0.025 0.000 1.083 223 V CB -0.197 31.612 31.823 -0.024 0.000 0.692 223 V HN 0.221 nan 8.190 nan 0.000 0.468 224 I N -0.031 120.533 120.570 -0.010 0.000 2.641 224 I HA 0.227 4.397 4.170 -0.000 0.000 0.275 224 I C -1.978 174.136 176.117 -0.005 0.000 1.129 224 I CA -1.458 59.838 61.300 -0.006 0.000 1.094 224 I CB 1.853 39.846 38.000 -0.011 0.000 1.232 224 I HN 0.059 nan 8.210 nan 0.000 0.503 225 P HA -0.264 nan 4.420 nan 0.000 0.217 225 P C 1.654 178.954 177.300 -0.000 0.000 1.148 225 P CA 1.451 64.551 63.100 0.001 0.000 0.834 225 P CB 0.354 32.057 31.700 0.006 0.000 0.783 226 A N -1.042 121.778 122.820 -0.001 0.000 2.019 226 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 226 A C 1.897 179.480 177.584 -0.001 0.000 1.164 226 A CA 1.298 53.334 52.037 -0.001 0.000 0.644 226 A CB -1.400 17.598 19.000 -0.004 0.000 0.805 226 A HN 0.196 nan 8.150 nan 0.000 0.449 227 L N -0.275 120.946 121.223 -0.003 0.000 2.628 227 L HA 0.094 4.434 4.340 -0.000 0.000 0.229 227 L C 0.530 177.398 176.870 -0.002 0.000 1.137 227 L CA -0.462 54.377 54.840 -0.002 0.000 0.909 227 L CB -0.613 41.444 42.059 -0.004 0.000 1.137 227 L HN 0.332 nan 8.230 nan 0.000 0.470 228 N N 1.063 119.761 118.700 -0.002 0.000 2.447 228 N HA 0.141 4.881 4.740 -0.000 0.000 0.263 228 N C 1.248 176.757 175.510 -0.001 0.000 1.226 228 N CA 1.310 54.358 53.050 -0.003 0.000 0.906 228 N CB 0.640 39.126 38.487 -0.002 0.000 1.060 228 N HN 0.292 nan 8.380 nan 0.000 0.468 229 G N 3.029 111.828 108.800 -0.002 0.000 2.184 229 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 229 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 229 G C 0.797 175.698 174.900 0.002 0.000 0.975 229 G CA 0.661 45.760 45.100 -0.001 0.000 0.642 229 G HN 0.649 nan 8.290 nan 0.000 0.536 230 K N -0.664 119.737 120.400 0.003 0.000 2.353 230 K HA 0.469 4.789 4.320 -0.000 0.000 0.195 230 K C 0.653 177.259 176.600 0.010 0.000 1.031 230 K CA 0.277 56.568 56.287 0.008 0.000 1.079 230 K CB 0.462 32.968 32.500 0.010 0.000 0.857 230 K HN 0.409 nan 8.250 nan 0.000 0.535 231 L N -0.408 120.817 121.223 0.004 0.000 2.388 231 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 231 L C -0.429 176.440 176.870 -0.003 0.000 0.998 231 L CA -0.834 54.008 54.840 0.002 0.000 0.817 231 L CB 2.344 44.401 42.059 -0.003 0.000 1.338 231 L HN -0.235 nan 8.230 nan 0.000 0.414 232 T N 0.125 114.677 114.554 -0.004 0.000 2.840 232 T HA 0.811 5.161 4.350 -0.000 0.000 0.317 232 T C -0.956 173.737 174.700 -0.013 0.000 1.401 232 T CA 0.060 62.155 62.100 -0.008 0.000 1.028 232 T CB 2.090 70.955 68.868 -0.006 0.000 1.317 232 T HN 0.984 nan 8.240 nan 0.000 0.495 233 G N 1.403 110.191 108.800 -0.019 0.000 2.554 233 G HA2 0.699 4.659 3.960 -0.000 0.000 0.306 233 G HA3 0.699 4.659 3.960 -0.000 0.000 0.306 233 G C -1.350 173.530 174.900 -0.033 0.000 1.320 233 G CA -0.336 44.748 45.100 -0.027 0.000 0.800 233 G HN 1.063 nan 8.290 nan 0.000 0.481 234 M N -1.650 117.921 119.600 -0.048 0.000 2.843 234 M HA 0.920 5.400 4.480 -0.000 0.000 0.273 234 M C -0.950 175.294 176.300 -0.094 0.000 1.286 234 M CA -1.044 54.223 55.300 -0.054 0.000 0.807 234 M CB 1.836 34.411 32.600 -0.041 0.000 1.684 234 M HN 1.538 nan 8.290 nan 0.000 0.458 235 A N 0.791 123.550 122.820 -0.101 0.000 2.469 235 A HA 0.937 5.257 4.320 -0.000 0.000 0.299 235 A C -1.370 176.155 177.584 -0.097 0.000 1.098 235 A CA -0.826 51.108 52.037 -0.172 0.000 0.737 235 A CB 1.601 20.448 19.000 -0.256 0.000 1.312 235 A HN 0.840 nan 8.150 nan 0.000 0.414 236 I N 1.533 122.044 120.570 -0.099 0.000 2.503 236 I HA 0.294 4.464 4.170 -0.000 0.000 0.282 236 I C -0.259 175.855 176.117 -0.004 0.000 1.059 236 I CA -0.338 60.939 61.300 -0.037 0.000 1.081 236 I CB 1.783 39.762 38.000 -0.035 0.000 1.210 236 I HN 0.682 nan 8.210 nan 0.000 0.450 237 R N 4.896 125.416 120.500 0.033 0.000 2.390 237 R HA 0.612 4.952 4.340 -0.000 0.000 0.291 237 R C -0.432 175.895 176.300 0.046 0.000 1.070 237 R CA -0.494 55.648 56.100 0.070 0.000 1.014 237 R CB 1.577 31.925 30.300 0.080 0.000 1.007 237 R HN 0.484 nan 8.270 nan 0.000 0.466 238 V N -0.258 119.686 119.914 0.050 0.000 3.001 238 V HA 0.506 4.626 4.120 -0.000 0.000 0.314 238 V C -2.263 173.852 176.094 0.034 0.000 1.099 238 V CA -2.277 60.045 62.300 0.037 0.000 0.989 238 V CB 2.133 33.977 31.823 0.036 0.000 1.040 238 V HN 0.689 nan 8.190 nan 0.000 0.434 239 P HA 0.097 nan 4.420 nan 0.000 0.271 239 P C 0.366 177.677 177.300 0.017 0.000 1.535 239 P CA 0.331 63.443 63.100 0.020 0.000 0.820 239 P CB -1.034 30.675 31.700 0.016 0.000 1.606 240 T N -2.679 111.888 114.554 0.022 0.000 2.875 240 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 240 T C -1.445 173.257 174.700 0.003 0.000 0.995 240 T CA -2.125 59.986 62.100 0.018 0.000 1.060 240 T CB 1.555 70.445 68.868 0.036 0.000 0.967 240 T HN -0.131 nan 8.240 nan 0.000 0.476 241 P HA -0.017 nan 4.420 nan 0.000 0.215 241 P C 0.098 177.376 177.300 -0.037 0.000 1.157 241 P CA 1.314 64.397 63.100 -0.029 0.000 0.868 241 P CB 0.081 31.755 31.700 -0.044 0.000 0.788 242 D N -2.748 117.633 120.400 -0.032 0.000 2.623 242 D HA 0.413 5.053 4.640 -0.000 0.000 0.241 242 D C -1.610 174.689 176.300 -0.003 0.000 1.241 242 D CA -0.585 53.398 54.000 -0.028 0.000 0.788 242 D CB 1.628 42.400 40.800 -0.047 0.000 1.413 242 D HN -0.180 nan 8.370 nan 0.000 0.429 243 V N 0.674 120.578 119.914 -0.017 0.000 3.207 243 V HA 0.055 4.175 4.120 -0.000 0.000 0.463 243 V C -0.531 175.535 176.094 -0.047 0.000 0.682 243 V CA 0.046 62.343 62.300 -0.005 0.000 2.002 243 V CB -0.963 30.918 31.823 0.098 0.000 2.468 243 V HN 0.661 nan 8.190 nan 0.000 0.496 244 S N 2.787 118.313 115.700 -0.290 0.000 2.709 244 S HA 0.978 5.448 4.470 -0.000 0.000 0.302 244 S C -0.438 174.013 174.600 -0.249 0.000 1.127 244 S CA -0.600 57.398 58.200 -0.337 0.000 0.905 244 S CB 2.521 65.371 63.200 -0.582 0.000 1.151 244 S HN 1.273 nan 8.310 nan 0.000 0.510 245 V N 0.521 120.372 119.914 -0.105 0.000 2.925 245 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 245 V C -0.932 175.185 176.094 0.038 0.000 1.104 245 V CA -0.802 61.409 62.300 -0.148 0.000 0.954 245 V CB 1.702 33.163 31.823 -0.604 0.000 1.022 245 V HN 0.605 nan 8.190 nan 0.000 0.427 246 V N 2.354 122.284 119.914 0.026 0.000 2.398 246 V HA 0.461 4.580 4.120 -0.000 0.000 0.286 246 V C -0.665 175.374 176.094 -0.093 0.000 1.026 246 V CA -0.129 62.170 62.300 -0.001 0.000 0.868 246 V CB 1.694 33.512 31.823 -0.007 0.000 0.982 246 V HN 1.012 nan 8.190 nan 0.000 0.443 247 D N 5.291 125.636 120.400 -0.092 0.000 2.472 247 D HA 0.249 4.889 4.640 -0.000 0.000 0.234 247 D C -0.999 175.258 176.300 -0.071 0.000 1.088 247 D CA -0.412 53.527 54.000 -0.101 0.000 0.882 247 D CB 1.589 42.321 40.800 -0.113 0.000 1.037 247 D HN 0.344 nan 8.370 nan 0.000 0.520 248 L N 4.456 125.648 121.223 -0.052 0.000 2.262 248 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 248 L C -0.215 176.620 176.870 -0.058 0.000 1.035 248 L CA -0.262 54.555 54.840 -0.039 0.000 0.820 248 L CB 1.204 43.254 42.059 -0.015 0.000 1.204 248 L HN 0.303 nan 8.230 nan 0.000 0.424 249 T N 2.308 116.819 114.554 -0.071 0.000 2.753 249 T HA 0.644 4.994 4.350 -0.000 0.000 0.297 249 T C -0.030 174.643 174.700 -0.046 0.000 0.981 249 T CA -0.524 61.495 62.100 -0.134 0.000 0.956 249 T CB 0.203 68.971 68.868 -0.166 0.000 0.936 249 T HN 0.791 nan 8.240 nan 0.000 0.463 250 C N 1.802 121.080 119.300 -0.037 0.000 3.080 250 C HA 0.854 5.314 4.460 -0.000 0.000 0.307 250 C C -0.558 174.556 174.990 0.207 0.000 1.311 250 C CA -1.337 57.739 59.018 0.095 0.000 1.533 250 C CB 1.144 28.920 27.740 0.060 0.000 1.970 250 C HN 1.116 nan 8.230 nan 0.000 0.467 251 K N 1.235 121.776 120.400 0.235 0.000 2.185 251 K HA 0.737 5.057 4.320 -0.000 0.000 0.269 251 K C -1.065 175.610 176.600 0.125 0.000 0.987 251 K CA -0.458 55.965 56.287 0.227 0.000 0.865 251 K CB 0.688 33.270 32.500 0.138 0.000 1.090 251 K HN 0.778 nan 8.250 nan 0.000 0.450 252 L N 3.521 124.808 121.223 0.108 0.000 2.343 252 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 252 L C 1.122 178.039 176.870 0.078 0.000 1.056 252 L CA -0.587 54.307 54.840 0.091 0.000 0.804 252 L CB 1.665 43.762 42.059 0.064 0.000 1.203 252 L HN 0.877 nan 8.230 nan 0.000 0.440 253 A N 1.802 124.675 122.820 0.089 0.000 1.930 253 A HA 0.063 4.383 4.320 -0.000 0.000 0.215 253 A C 0.730 178.358 177.584 0.073 0.000 1.176 253 A CA 1.018 53.096 52.037 0.068 0.000 0.632 253 A CB 0.046 19.083 19.000 0.062 0.000 0.819 253 A HN 0.564 nan 8.150 nan 0.000 0.445 254 K N 0.611 121.079 120.400 0.114 0.000 2.221 254 K HA 0.413 4.733 4.320 -0.000 0.000 0.258 254 K C -3.013 173.633 176.600 0.076 0.000 0.944 254 K CA -2.617 53.740 56.287 0.117 0.000 0.823 254 K CB 1.541 34.155 32.500 0.189 0.000 1.113 254 K HN 0.117 nan 8.250 nan 0.000 0.431 255 P HA 0.184 nan 4.420 nan 0.000 0.269 255 P C -1.056 176.167 177.300 -0.128 0.000 1.215 255 P CA -0.257 62.824 63.100 -0.033 0.000 0.780 255 P CB 0.805 32.498 31.700 -0.011 0.000 0.898 256 A N 1.342 124.019 122.820 -0.239 0.000 2.565 256 A HA 0.522 4.842 4.320 -0.000 0.000 0.298 256 A C -0.147 177.270 177.584 -0.280 0.000 1.062 256 A CA -0.522 51.260 52.037 -0.425 0.000 0.723 256 A CB 0.645 18.905 19.000 -1.235 0.000 1.282 256 A HN 0.589 nan 8.150 nan 0.000 0.400 257 S N 1.788 117.378 115.700 -0.183 0.000 2.652 257 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 257 S C 1.071 175.628 174.600 -0.071 0.000 1.243 257 S CA -0.647 57.496 58.200 -0.096 0.000 0.999 257 S CB 0.424 63.597 63.200 -0.046 0.000 0.973 257 S HN 0.601 nan 8.310 nan 0.000 0.544 258 I N 0.813 121.368 120.570 -0.025 0.000 2.264 258 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 258 I C 2.625 178.804 176.117 0.104 0.000 1.111 258 I CA 1.714 63.036 61.300 0.037 0.000 1.382 258 I CB -1.577 36.417 38.000 -0.010 0.000 1.060 258 I HN 0.879 nan 8.210 nan 0.000 0.418 259 E N 1.509 121.743 120.200 0.057 0.000 2.077 259 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 259 E C 2.029 178.737 176.600 0.179 0.000 0.989 259 E CA 1.563 58.025 56.400 0.104 0.000 0.800 259 E CB -0.081 29.647 29.700 0.047 0.000 0.746 259 E HN 0.505 nan 8.360 nan 0.000 0.452 260 E N -0.078 120.184 120.200 0.104 0.000 2.072 260 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 260 E C 2.275 179.006 176.600 0.218 0.000 0.985 260 E CA 1.201 57.680 56.400 0.132 0.000 0.801 260 E CB -0.175 29.557 29.700 0.054 0.000 0.750 260 E HN 0.364 nan 8.360 nan 0.000 0.452 261 I N 0.488 121.142 120.570 0.141 0.000 2.226 261 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 261 I C 2.437 178.698 176.117 0.239 0.000 1.100 261 I CA 1.073 62.505 61.300 0.220 0.000 1.374 261 I CB -0.261 37.825 38.000 0.144 0.000 1.057 261 I HN 0.144 nan 8.210 nan 0.000 0.413 262 Y N 1.798 122.236 120.300 0.230 0.000 2.181 262 Y HA -0.290 4.260 4.550 -0.000 0.000 0.288 262 Y C 2.675 178.591 175.900 0.027 0.000 1.146 262 Y CA 1.606 59.858 58.100 0.254 0.000 1.164 262 Y CB -0.204 38.379 38.460 0.206 0.000 0.982 262 Y HN 0.142 nan 8.280 nan 0.000 0.515 263 Q N 0.161 119.980 119.800 0.031 0.000 2.084 263 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 263 Q C 2.583 178.493 176.000 -0.151 0.000 0.978 263 Q CA 1.487 57.221 55.803 -0.115 0.000 0.844 263 Q CB -0.920 27.835 28.738 0.028 0.000 0.898 263 Q HN 0.620 nan 8.270 nan 0.000 0.426 264 A N 0.226 123.019 122.820 -0.045 0.000 1.902 264 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 264 A C 2.451 179.933 177.584 -0.171 0.000 1.181 264 A CA 1.481 53.464 52.037 -0.091 0.000 0.623 264 A CB -0.655 18.316 19.000 -0.050 0.000 0.818 264 A HN 0.208 nan 8.150 nan 0.000 0.443 265 V N 0.167 119.947 119.914 -0.223 0.000 2.358 265 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 265 V C 2.548 178.467 176.094 -0.291 0.000 1.047 265 V CA 2.370 64.505 62.300 -0.274 0.000 1.035 265 V CB -0.578 31.012 31.823 -0.387 0.000 0.658 265 V HN 0.702 nan 8.190 nan 0.000 0.452 266 K N -0.226 119.858 120.400 -0.526 0.000 2.032 266 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 266 K C 2.167 178.592 176.600 -0.291 0.000 1.048 266 K CA 1.665 57.519 56.287 -0.721 0.000 0.927 266 K CB -0.090 31.797 32.500 -1.022 0.000 0.712 266 K HN 0.415 nan 8.250 nan 0.000 0.441 267 E N 0.396 120.465 120.200 -0.219 0.000 2.051 267 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 267 E C 2.032 178.585 176.600 -0.079 0.000 0.991 267 E CA 1.318 57.646 56.400 -0.119 0.000 0.799 267 E CB -0.401 29.235 29.700 -0.106 0.000 0.748 267 E HN 0.451 nan 8.360 nan 0.000 0.449 268 A N 1.156 123.919 122.820 -0.094 0.000 1.908 268 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 268 A C 2.429 180.000 177.584 -0.022 0.000 1.181 268 A CA 2.155 54.154 52.037 -0.064 0.000 0.627 268 A CB -0.677 18.271 19.000 -0.086 0.000 0.818 268 A HN 0.273 nan 8.150 nan 0.000 0.445 269 S N -0.047 115.650 115.700 -0.004 0.000 2.383 269 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 269 S C 1.525 176.185 174.600 0.099 0.000 1.026 269 S CA 1.572 59.814 58.200 0.070 0.000 0.981 269 S CB -0.637 62.671 63.200 0.181 0.000 0.818 269 S HN 0.749 nan 8.310 nan 0.000 0.472 270 N N -0.218 118.532 118.700 0.084 0.000 2.398 270 N HA 0.216 4.956 4.740 -0.000 0.000 0.188 270 N C 0.925 176.463 175.510 0.046 0.000 1.122 270 N CA 0.244 53.343 53.050 0.083 0.000 0.866 270 N CB 0.413 38.947 38.487 0.078 0.000 0.970 270 N HN 0.459 nan 8.380 nan 0.000 0.462 271 G N 1.188 110.004 108.800 0.027 0.000 2.673 271 G HA2 0.075 4.035 3.960 -0.000 0.000 0.185 271 G HA3 0.075 4.035 3.960 -0.000 0.000 0.185 271 G C -1.454 173.453 174.900 0.011 0.000 1.731 271 G CA -0.031 45.077 45.100 0.014 0.000 0.788 271 G HN -0.044 nan 8.290 nan 0.000 0.793 272 P HA -0.011 nan 4.420 nan 0.000 0.221 272 P C 0.971 178.269 177.300 -0.005 0.000 1.145 272 P CA 1.260 64.354 63.100 -0.009 0.000 0.795 272 P CB 0.114 31.800 31.700 -0.023 0.000 0.775 273 M N -1.211 118.392 119.600 0.005 0.000 2.692 273 M HA 0.190 4.670 4.480 -0.000 0.000 0.372 273 M C 0.458 176.793 176.300 0.058 0.000 1.192 273 M CA -0.434 54.876 55.300 0.018 0.000 0.928 273 M CB 0.711 33.313 32.600 0.004 0.000 1.366 273 M HN -0.200 nan 8.290 nan 0.000 0.517 274 K N 0.832 121.270 120.400 0.064 0.000 2.489 274 K HA 0.153 4.473 4.320 -0.000 0.000 0.278 274 K C 1.237 177.920 176.600 0.139 0.000 1.000 274 K CA 1.513 57.864 56.287 0.108 0.000 1.012 274 K CB 0.384 32.933 32.500 0.081 0.000 0.903 274 K HN 0.513 nan 8.250 nan 0.000 0.485 275 G N 3.287 112.243 108.800 0.260 0.000 2.245 275 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 275 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 275 G C 0.734 175.797 174.900 0.272 0.000 0.985 275 G CA 0.623 45.848 45.100 0.209 0.000 0.625 275 G HN 0.629 nan 8.290 nan 0.000 0.536 276 I N -0.672 120.057 120.570 0.264 0.000 3.132 276 I HA 0.350 4.520 4.170 -0.000 0.000 0.255 276 I C 1.176 177.425 176.117 0.220 0.000 1.118 276 I CA 0.247 61.670 61.300 0.205 0.000 1.463 276 I CB -0.063 37.989 38.000 0.086 0.000 1.356 276 I HN 0.086 nan 8.210 nan 0.000 0.463 277 M N 1.405 121.072 119.600 0.112 0.000 2.264 277 M HA 0.431 4.911 4.480 -0.000 0.000 0.352 277 M C -0.018 176.185 176.300 -0.161 0.000 1.173 277 M CA -0.073 55.231 55.300 0.007 0.000 1.075 277 M CB 0.944 33.539 32.600 -0.008 0.000 1.621 277 M HN 0.141 nan 8.290 nan 0.000 0.457 278 G N 2.849 111.458 108.800 -0.318 0.000 2.818 278 G HA2 0.824 4.784 3.960 -0.000 0.000 0.286 278 G HA3 0.824 4.784 3.960 -0.000 0.000 0.286 278 G C -2.024 172.834 174.900 -0.070 0.000 1.364 278 G CA -0.442 44.290 45.100 -0.613 0.000 0.938 278 G HN 0.679 nan 8.290 nan 0.000 0.490 279 Y N -2.853 117.399 120.300 -0.081 0.000 2.656 279 Y HA 0.835 5.385 4.550 -0.000 0.000 0.334 279 Y C -0.582 175.445 175.900 0.212 0.000 1.179 279 Y CA -1.290 56.903 58.100 0.156 0.000 1.050 279 Y CB 1.394 39.935 38.460 0.136 0.000 1.308 279 Y HN 0.667 nan 8.280 nan 0.000 0.456 280 T N 0.792 115.624 114.554 0.463 0.000 2.840 280 T HA 0.462 4.812 4.350 -0.000 0.000 0.317 280 T C -0.492 174.405 174.700 0.328 0.000 1.401 280 T CA -0.431 61.869 62.100 0.332 0.000 1.028 280 T CB 1.480 70.501 68.868 0.255 0.000 1.317 280 T HN 0.936 nan 8.240 nan 0.000 0.495 281 S N -0.559 115.268 115.700 0.211 0.000 2.937 281 S HA 0.354 4.824 4.470 -0.000 0.000 0.252 281 S C -0.449 174.182 174.600 0.052 0.000 1.022 281 S CA -0.560 57.688 58.200 0.080 0.000 1.079 281 S CB 0.112 63.322 63.200 0.017 0.000 1.035 281 S HN 0.513 nan 8.310 nan 0.000 0.594 282 D N 2.268 122.709 120.400 0.069 0.000 2.388 282 D HA 0.345 4.985 4.640 -0.000 0.000 0.254 282 D C -0.508 175.814 176.300 0.037 0.000 1.111 282 D CA -0.401 53.618 54.000 0.031 0.000 0.993 282 D CB 0.515 41.315 40.800 0.000 0.000 1.118 282 D HN 0.019 nan 8.370 nan 0.000 0.502 283 D N 0.924 121.332 120.400 0.014 0.000 2.713 283 D HA 0.090 4.730 4.640 -0.000 0.000 0.229 283 D C 0.111 176.416 176.300 0.010 0.000 1.136 283 D CA -0.107 53.908 54.000 0.026 0.000 1.010 283 D CB -0.255 40.552 40.800 0.011 0.000 1.084 283 D HN 0.107 nan 8.370 nan 0.000 0.495 284 V N -0.953 118.975 119.914 0.023 0.000 3.133 284 V HA 0.586 4.706 4.120 -0.000 0.000 0.305 284 V C 0.628 176.697 176.094 -0.042 0.000 1.084 284 V CA -0.625 61.629 62.300 -0.077 0.000 1.089 284 V CB 1.357 33.093 31.823 -0.144 0.000 1.073 284 V HN 0.111 nan 8.190 nan 0.000 0.477 285 V N -0.989 118.805 119.914 -0.201 0.000 3.167 285 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 285 V C 1.070 176.913 176.094 -0.417 0.000 1.207 285 V CA 0.126 62.323 62.300 -0.172 0.000 1.059 285 V CB 0.645 32.439 31.823 -0.047 0.000 1.079 285 V HN 0.877 nan 8.190 nan 0.000 0.446 286 S N 1.318 116.844 115.700 -0.290 0.000 2.401 286 S HA -0.274 4.196 4.470 -0.000 0.000 0.236 286 S C 1.990 176.526 174.600 -0.106 0.000 1.058 286 S CA 3.087 61.179 58.200 -0.180 0.000 1.151 286 S CB -0.738 62.507 63.200 0.076 0.000 1.049 286 S HN 1.336 nan 8.310 nan 0.000 0.432 287 T N 0.469 114.965 114.554 -0.096 0.000 2.849 287 T HA -0.148 4.201 4.350 -0.000 0.000 0.270 287 T C 1.077 175.680 174.700 -0.162 0.000 1.066 287 T CA 1.527 63.571 62.100 -0.093 0.000 1.130 287 T CB -0.574 68.246 68.868 -0.081 0.000 0.864 287 T HN 0.262 nan 8.240 nan 0.000 0.481 288 D N 0.617 120.836 120.400 -0.302 0.000 2.351 288 D HA 0.004 4.644 4.640 -0.000 0.000 0.216 288 D C 0.749 176.669 176.300 -0.633 0.000 0.968 288 D CA 0.726 54.431 54.000 -0.492 0.000 0.899 288 D CB -0.258 40.135 40.800 -0.678 0.000 0.907 288 D HN 0.534 nan 8.370 nan 0.000 0.514 289 F N 0.220 120.051 119.950 -0.198 0.000 2.653 289 F HA 0.276 4.803 4.527 -0.000 0.000 0.304 289 F C 1.002 176.786 175.800 -0.027 0.000 1.092 289 F CA -0.488 57.449 58.000 -0.105 0.000 1.279 289 F CB 0.157 39.083 39.000 -0.123 0.000 1.044 289 F HN -0.246 nan 8.300 nan 0.000 0.564 290 I N 0.962 121.575 120.570 0.071 0.000 2.587 290 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 290 I C 1.397 177.571 176.117 0.095 0.000 1.134 290 I CA 0.852 62.198 61.300 0.077 0.000 1.410 290 I CB -0.144 37.858 38.000 0.003 0.000 1.392 290 I HN 0.476 nan 8.210 nan 0.000 0.545 291 G N 4.044 112.941 108.800 0.161 0.000 2.194 291 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 291 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 291 G C 0.421 175.361 174.900 0.067 0.000 0.987 291 G CA -0.135 45.035 45.100 0.116 0.000 0.635 291 G HN 0.658 nan 8.290 nan 0.000 0.520 292 C N 1.750 121.120 119.300 0.117 0.000 2.648 292 C HA 0.531 4.991 4.460 -0.000 0.000 0.419 292 C C 1.919 176.956 174.990 0.079 0.000 1.352 292 C CA 0.647 59.740 59.018 0.125 0.000 1.816 292 C CB 0.020 27.952 27.740 0.320 0.000 2.598 292 C HN 0.489 nan 8.230 nan 0.000 0.598 293 K N 3.504 123.864 120.400 -0.066 0.000 2.404 293 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 293 K C -0.205 176.361 176.600 -0.056 0.000 1.023 293 K CA 0.261 56.495 56.287 -0.088 0.000 1.094 293 K CB 0.086 32.486 32.500 -0.167 0.000 0.841 293 K HN 0.667 nan 8.250 nan 0.000 0.523 294 Y N 0.883 121.244 120.300 0.101 0.000 2.426 294 Y HA -0.078 4.472 4.550 -0.000 0.000 0.344 294 Y C 1.767 177.737 175.900 0.116 0.000 1.256 294 Y CA 0.156 58.316 58.100 0.100 0.000 1.451 294 Y CB 0.774 39.306 38.460 0.121 0.000 1.342 294 Y HN -0.113 nan 8.280 nan 0.000 0.600 295 S N -0.381 115.488 115.700 0.282 0.000 2.458 295 S HA 0.032 4.502 4.470 -0.000 0.000 0.223 295 S C 0.244 174.936 174.600 0.153 0.000 1.019 295 S CA 0.566 58.875 58.200 0.181 0.000 0.937 295 S CB 0.120 63.384 63.200 0.107 0.000 0.788 295 S HN 0.484 nan 8.310 nan 0.000 0.511 296 S N 0.385 116.186 115.700 0.168 0.000 2.592 296 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 296 S C -1.978 172.693 174.600 0.118 0.000 1.169 296 S CA -0.653 57.617 58.200 0.117 0.000 0.958 296 S CB 0.421 63.642 63.200 0.034 0.000 1.095 296 S HN 0.071 nan 8.310 nan 0.000 0.471 297 I N 5.072 125.733 120.570 0.152 0.000 2.420 297 I HA 0.427 4.597 4.170 -0.000 0.000 0.282 297 I C -0.457 175.839 176.117 0.298 0.000 1.019 297 I CA -0.397 61.002 61.300 0.165 0.000 1.130 297 I CB 1.001 39.091 38.000 0.150 0.000 1.262 297 I HN 0.594 nan 8.210 nan 0.000 0.454 298 F N 5.756 125.791 119.950 0.140 0.000 2.541 298 F HA 0.127 4.654 4.527 -0.000 0.000 0.378 298 F C 0.805 176.767 175.800 0.270 0.000 1.068 298 F CA -0.141 57.963 58.000 0.173 0.000 1.199 298 F CB 0.259 39.371 39.000 0.186 0.000 1.091 298 F HN 0.447 nan 8.300 nan 0.000 0.555 299 D N 6.550 126.925 120.400 -0.041 0.000 2.456 299 D HA 0.064 4.704 4.640 -0.000 0.000 0.219 299 D C 1.071 177.176 176.300 -0.324 0.000 1.126 299 D CA -0.075 53.936 54.000 0.018 0.000 0.890 299 D CB 0.715 41.606 40.800 0.152 0.000 1.025 299 D HN 0.723 nan 8.370 nan 0.000 0.511 300 K N 3.168 123.416 120.400 -0.252 0.000 2.020 300 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 300 K C 1.101 177.539 176.600 -0.271 0.000 1.050 300 K CA 1.125 57.193 56.287 -0.365 0.000 0.929 300 K CB 0.197 32.468 32.500 -0.382 0.000 0.714 300 K HN 0.308 nan 8.250 nan 0.000 0.443 301 N N 0.186 118.795 118.700 -0.152 0.000 2.520 301 N HA -0.094 4.646 4.740 -0.000 0.000 0.185 301 N C 1.191 176.651 175.510 -0.083 0.000 1.068 301 N CA 0.961 53.949 53.050 -0.103 0.000 0.911 301 N CB 0.138 38.594 38.487 -0.051 0.000 0.961 301 N HN 0.288 nan 8.380 nan 0.000 0.446 302 A N -0.040 122.724 122.820 -0.094 0.000 2.147 302 A HA 0.114 4.434 4.320 -0.000 0.000 0.211 302 A C 1.026 178.528 177.584 -0.137 0.000 1.160 302 A CA -0.163 51.824 52.037 -0.084 0.000 0.781 302 A CB 0.024 18.993 19.000 -0.052 0.000 0.842 302 A HN 0.245 nan 8.150 nan 0.000 0.475 303 C N 0.899 120.080 119.300 -0.199 0.000 2.652 303 C HA 0.557 5.017 4.460 -0.000 0.000 0.412 303 C C 0.428 175.345 174.990 -0.122 0.000 1.294 303 C CA -0.332 58.579 59.018 -0.178 0.000 2.127 303 C CB -0.899 26.700 27.740 -0.235 0.000 2.691 303 C HN 0.587 nan 8.230 nan 0.000 0.615 304 I N -0.018 120.490 120.570 -0.104 0.000 2.994 304 I HA 0.916 5.086 4.170 -0.000 0.000 0.306 304 I C -0.573 175.484 176.117 -0.100 0.000 1.195 304 I CA -0.757 60.488 61.300 -0.091 0.000 1.001 304 I CB 2.059 40.007 38.000 -0.087 0.000 1.244 304 I HN 0.637 nan 8.210 nan 0.000 0.437 305 A N 3.017 125.789 122.820 -0.081 0.000 2.449 305 A HA 0.663 4.983 4.320 -0.000 0.000 0.302 305 A C -0.263 177.295 177.584 -0.043 0.000 1.048 305 A CA -0.557 51.431 52.037 -0.081 0.000 0.708 305 A CB 1.852 20.819 19.000 -0.056 0.000 1.274 305 A HN 0.895 nan 8.150 nan 0.000 0.410 306 L N 1.335 122.549 121.223 -0.015 0.000 2.162 306 L HA 0.228 4.568 4.340 -0.000 0.000 0.205 306 L C 0.507 177.415 176.870 0.063 0.000 1.086 306 L CA 2.210 57.084 54.840 0.058 0.000 0.778 306 L CB -0.455 41.717 42.059 0.188 0.000 0.928 306 L HN 0.980 nan 8.230 nan 0.000 0.446 307 N N -3.456 115.288 118.700 0.074 0.000 3.277 307 N HA 0.139 4.879 4.740 -0.000 0.000 0.278 307 N C -0.269 175.261 175.510 0.033 0.000 1.544 307 N CA -0.047 53.034 53.050 0.050 0.000 0.869 307 N CB -0.237 38.287 38.487 0.061 0.000 1.584 307 N HN -0.080 nan 8.380 nan 0.000 0.564 308 D N -1.600 118.807 120.400 0.012 0.000 2.392 308 D HA -0.038 4.602 4.640 -0.000 0.000 0.228 308 D C 0.469 176.759 176.300 -0.016 0.000 1.003 308 D CA 1.137 55.126 54.000 -0.018 0.000 0.917 308 D CB -0.353 40.431 40.800 -0.025 0.000 0.890 308 D HN 0.508 nan 8.370 nan 0.000 0.532 309 S N -2.201 113.523 115.700 0.040 0.000 2.787 309 S HA 0.235 4.705 4.470 -0.000 0.000 0.255 309 S C -0.199 174.507 174.600 0.177 0.000 1.051 309 S CA -0.882 57.356 58.200 0.064 0.000 1.124 309 S CB -0.189 63.041 63.200 0.049 0.000 1.104 309 S HN 0.102 nan 8.310 nan 0.000 0.623 310 F N 2.536 122.467 119.950 -0.031 0.000 2.500 310 F HA 0.742 5.269 4.527 -0.000 0.000 0.349 310 F C -1.040 174.747 175.800 -0.022 0.000 1.127 310 F CA -1.460 56.527 58.000 -0.021 0.000 0.998 310 F CB 1.638 40.628 39.000 -0.017 0.000 1.237 310 F HN -0.012 nan 8.300 nan 0.000 0.439 311 V N 4.616 124.388 119.914 -0.237 0.000 3.040 311 V HA 0.516 4.636 4.120 -0.000 0.000 0.312 311 V C -0.944 174.976 176.094 -0.290 0.000 1.115 311 V CA -1.287 60.868 62.300 -0.241 0.000 0.998 311 V CB 2.443 34.211 31.823 -0.093 0.000 1.042 311 V HN 0.551 nan 8.190 nan 0.000 0.433 312 K N 2.650 122.922 120.400 -0.213 0.000 2.483 312 K HA 0.657 4.977 4.320 -0.000 0.000 0.256 312 K C -1.605 174.950 176.600 -0.076 0.000 0.961 312 K CA -0.486 55.699 56.287 -0.170 0.000 0.873 312 K CB 0.951 33.338 32.500 -0.190 0.000 1.107 312 K HN 0.638 nan 8.250 nan 0.000 0.432 313 L N 5.176 126.394 121.223 -0.009 0.000 2.309 313 L HA 0.508 4.848 4.340 -0.000 0.000 0.282 313 L C -0.252 176.637 176.870 0.033 0.000 1.036 313 L CA -1.160 53.748 54.840 0.113 0.000 0.806 313 L CB 1.354 43.587 42.059 0.289 0.000 1.220 313 L HN 0.487 nan 8.230 nan 0.000 0.429 314 I N 2.107 122.658 120.570 -0.031 0.000 2.389 314 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 314 I C -0.138 175.911 176.117 -0.113 0.000 0.999 314 I CA -0.027 61.178 61.300 -0.159 0.000 1.129 314 I CB 1.576 39.410 38.000 -0.275 0.000 1.288 314 I HN 0.515 nan 8.210 nan 0.000 0.444 315 S N 5.982 121.606 115.700 -0.126 0.000 2.557 315 S HA 0.631 5.101 4.470 -0.000 0.000 0.291 315 S C -1.266 173.274 174.600 -0.101 0.000 1.116 315 S CA -0.485 57.708 58.200 -0.012 0.000 0.992 315 S CB 0.903 64.177 63.200 0.124 0.000 1.028 315 S HN 0.405 nan 8.310 nan 0.000 0.484 316 W N 3.524 124.771 121.300 -0.087 0.000 2.332 316 W HA 0.661 5.321 4.660 -0.000 0.000 0.351 316 W C -0.560 175.980 176.519 0.035 0.000 1.195 316 W CA -0.319 56.899 57.345 -0.211 0.000 1.334 316 W CB 0.719 29.598 29.460 -0.969 0.000 1.206 316 W HN 0.675 nan 8.180 nan 0.000 0.637 317 Y N -0.978 119.395 120.300 0.122 0.000 2.409 317 Y HA 0.219 4.769 4.550 -0.000 0.000 0.321 317 Y C -1.240 174.755 175.900 0.158 0.000 1.209 317 Y CA -2.102 56.074 58.100 0.125 0.000 1.086 317 Y CB 0.353 38.884 38.460 0.119 0.000 1.320 317 Y HN 0.350 nan 8.280 nan 0.000 0.440 318 D N 4.072 124.613 120.400 0.234 0.000 2.374 318 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 318 D C 0.695 177.101 176.300 0.177 0.000 1.229 318 D CA 0.117 54.211 54.000 0.157 0.000 0.895 318 D CB 0.545 41.467 40.800 0.203 0.000 1.046 318 D HN 0.824 nan 8.370 nan 0.000 0.498 319 N N 3.133 121.858 118.700 0.041 0.000 2.513 319 N HA -0.182 4.558 4.740 -0.000 0.000 0.187 319 N C 0.631 176.222 175.510 0.134 0.000 1.056 319 N CA 0.880 54.003 53.050 0.122 0.000 0.907 319 N CB 0.219 38.655 38.487 -0.085 0.000 0.954 319 N HN 0.584 nan 8.380 nan 0.000 0.445 320 E N 0.397 120.682 120.200 0.142 0.000 2.152 320 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 320 E C 1.667 178.338 176.600 0.119 0.000 0.934 320 E CA 0.211 56.699 56.400 0.148 0.000 0.869 320 E CB 0.093 29.916 29.700 0.204 0.000 0.842 320 E HN 0.197 nan 8.360 nan 0.000 0.472 321 S N 0.856 116.616 115.700 0.099 0.000 2.368 321 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 321 S C 1.957 176.598 174.600 0.070 0.000 1.029 321 S CA 1.156 59.370 58.200 0.023 0.000 0.988 321 S CB -0.437 62.785 63.200 0.036 0.000 0.838 321 S HN 0.413 nan 8.310 nan 0.000 0.462 322 G N 0.212 109.101 108.800 0.149 0.000 2.453 322 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 322 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 322 G C 1.266 176.256 174.900 0.149 0.000 1.201 322 G CA 0.908 46.103 45.100 0.158 0.000 0.784 322 G HN 0.501 nan 8.290 nan 0.000 0.545 323 Y N 2.013 122.360 120.300 0.078 0.000 2.151 323 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 323 Y C 3.193 179.106 175.900 0.021 0.000 1.166 323 Y CA 1.889 60.020 58.100 0.051 0.000 1.163 323 Y CB -0.298 38.201 38.460 0.064 0.000 0.974 323 Y HN 0.227 nan 8.280 nan 0.000 0.511 324 S N 0.262 116.001 115.700 0.065 0.000 2.356 324 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 324 S C 1.788 176.332 174.600 -0.094 0.000 1.032 324 S CA 1.326 59.505 58.200 -0.036 0.000 1.005 324 S CB -0.408 62.790 63.200 -0.004 0.000 0.867 324 S HN 0.573 nan 8.310 nan 0.000 0.449 325 N N 0.758 119.420 118.700 -0.064 0.000 2.244 325 N HA -0.008 4.732 4.740 -0.000 0.000 0.183 325 N C 1.737 177.193 175.510 -0.090 0.000 1.016 325 N CA 0.624 53.632 53.050 -0.070 0.000 0.866 325 N CB -0.084 38.370 38.487 -0.056 0.000 0.980 325 N HN 0.193 nan 8.380 nan 0.000 0.430 326 R N 1.281 121.711 120.500 -0.116 0.000 2.092 326 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 326 R C 2.244 178.431 176.300 -0.189 0.000 1.119 326 R CA 0.308 56.326 56.100 -0.137 0.000 0.970 326 R CB -1.080 29.136 30.300 -0.140 0.000 0.864 326 R HN 0.295 nan 8.270 nan 0.000 0.440 327 L N 0.627 121.682 121.223 -0.280 0.000 2.083 327 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 327 L C 2.001 178.784 176.870 -0.146 0.000 1.083 327 L CA 1.072 55.760 54.840 -0.253 0.000 0.752 327 L CB -0.066 41.812 42.059 -0.301 0.000 0.899 327 L HN -0.112 nan 8.230 nan 0.000 0.433 328 V N -0.216 119.628 119.914 -0.116 0.000 2.548 328 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 328 V C 2.059 178.116 176.094 -0.063 0.000 1.055 328 V CA 1.758 64.011 62.300 -0.077 0.000 1.065 328 V CB -0.643 31.145 31.823 -0.060 0.000 0.681 328 V HN 0.476 nan 8.190 nan 0.000 0.462 329 D N 0.023 120.384 120.400 -0.066 0.000 2.117 329 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 329 D C 1.940 178.227 176.300 -0.021 0.000 0.987 329 D CA 1.025 55.001 54.000 -0.040 0.000 0.829 329 D CB -0.274 40.496 40.800 -0.050 0.000 0.961 329 D HN 0.336 nan 8.370 nan 0.000 0.460 330 L N 0.754 121.943 121.223 -0.057 0.000 2.131 330 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 330 L C 2.022 178.863 176.870 -0.049 0.000 1.092 330 L CA 1.431 56.242 54.840 -0.049 0.000 0.759 330 L CB -0.696 41.306 42.059 -0.095 0.000 0.903 330 L HN -0.039 nan 8.230 nan 0.000 0.435 331 A N -1.303 121.474 122.820 -0.071 0.000 1.873 331 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 331 A C 2.232 179.776 177.584 -0.066 0.000 1.186 331 A CA 1.792 53.778 52.037 -0.085 0.000 0.616 331 A CB -0.983 17.966 19.000 -0.084 0.000 0.823 331 A HN 0.262 nan 8.150 nan 0.000 0.442 332 V N -1.331 118.562 119.914 -0.034 0.000 2.407 332 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 332 V C 2.362 178.447 176.094 -0.015 0.000 1.055 332 V CA 2.062 64.349 62.300 -0.022 0.000 1.049 332 V CB -1.004 30.816 31.823 -0.004 0.000 0.662 332 V HN 0.716 nan 8.190 nan 0.000 0.455 333 Y N 0.559 120.805 120.300 -0.090 0.000 2.200 333 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 333 Y C 2.376 178.221 175.900 -0.092 0.000 1.137 333 Y CA 1.640 59.689 58.100 -0.085 0.000 1.163 333 Y CB -0.294 38.101 38.460 -0.108 0.000 0.988 333 Y HN 0.031 nan 8.280 nan 0.000 0.518 334 V N 0.421 120.202 119.914 -0.223 0.000 2.490 334 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 334 V C 2.569 178.557 176.094 -0.177 0.000 1.061 334 V CA 1.694 63.808 62.300 -0.310 0.000 1.064 334 V CB -1.351 30.268 31.823 -0.340 0.000 0.670 334 V HN 0.583 nan 8.190 nan 0.000 0.461 335 A N 0.458 123.191 122.820 -0.146 0.000 1.929 335 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 335 A C 2.522 180.039 177.584 -0.111 0.000 1.176 335 A CA 1.804 53.783 52.037 -0.097 0.000 0.628 335 A CB -0.629 18.327 19.000 -0.073 0.000 0.816 335 A HN 0.668 nan 8.150 nan 0.000 0.444 336 S N -0.431 115.170 115.700 -0.165 0.000 2.423 336 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 336 S C 1.643 176.134 174.600 -0.181 0.000 1.014 336 S CA 0.796 58.901 58.200 -0.159 0.000 0.965 336 S CB -0.337 62.763 63.200 -0.168 0.000 0.785 336 S HN 0.451 nan 8.310 nan 0.000 0.495 337 R N 2.053 122.404 120.500 -0.248 0.000 2.328 337 R HA 0.273 4.613 4.340 -0.000 0.000 0.200 337 R C 1.061 177.317 176.300 -0.073 0.000 0.983 337 R CA 0.584 56.581 56.100 -0.172 0.000 1.062 337 R CB -1.144 29.066 30.300 -0.150 0.000 0.956 337 R HN 0.657 nan 8.270 nan 0.000 0.479 338 G N 1.285 110.048 108.800 -0.060 0.000 3.307 338 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 338 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 338 G C -0.358 174.539 174.900 -0.005 0.000 0.983 338 G CA -0.695 44.385 45.100 -0.033 0.000 0.804 338 G HN 0.131 nan 8.290 nan 0.000 0.531 339 L N 0.000 121.220 121.223 -0.005 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.846 54.840 0.011 0.000 0.813 339 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502