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 1zcz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRILVSLYE KEKYLDILRE LHEKGWEIWA SSGTAKFLKS NGIEANDVST DATA SEQUENCE ITGFENLLGG LVKTLHPEIF AGILGPEPRW DVVFVDLYPP PDIDIGGVAL DATA SEQUENCE LRAAAKNWKK VKPAFDMETL KLAIEIDDEE TRKYLAGMTF AFTSVYDSIR DATA SEQUENCE ANQFVEGISL AFKREDLQLR YGENPHEKAF VYGKPAFEIL HEGKTISFNN DATA SEQUENCE ILDAENAWFM AKNLPRMGAV VVKHQSPCGA AIGEDKVEIV KKAIEADDES DATA SEQUENCE SFGGILAVNF EMDEEVAKSL KKYLEVIVAP SFTQEAIEVL SKKKVRLLKP DATA SEQUENCE GDYASWAGKM AFGSLVLSER KYPEGNFELV VGEPLSEKEL EDLEFAYRVV DATA SEQUENCE EGAKSNAVLI AKDGVTVGIG SGQPSRKRAA WIATVMAGEK AKGAVAASDA DATA SEQUENCE FFPFPDSLEI LAQAGVKAVV APLGSIRDEE VIEKARELGI TFYKAPSRVF DATA SEQUENCE RH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.108 176.300 -0.321 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 K N -0.114 119.908 120.400 -0.630 0.000 3.148 2 K HA -0.156 4.204 4.320 0.066 0.000 0.267 2 K C -0.718 175.641 176.600 -0.402 0.000 0.996 2 K CA 1.451 56.965 56.287 -1.288 0.000 0.737 2 K CB -1.504 30.229 32.500 -1.278 0.000 1.308 2 K HN 0.760 nan 8.250 nan 0.000 0.470 3 R N 0.611 121.120 120.500 0.016 0.000 2.437 3 R HA 0.612 4.992 4.340 0.066 0.000 0.310 3 R C -0.428 176.259 176.300 0.645 0.000 0.955 3 R CA -0.730 55.609 56.100 0.398 0.000 0.851 3 R CB 1.788 32.237 30.300 0.249 0.000 1.161 3 R HN 0.224 nan 8.270 nan 0.000 0.446 4 I N 3.496 124.486 120.570 0.700 0.000 2.545 4 I HA 0.359 4.569 4.170 0.066 0.000 0.292 4 I C -1.529 174.752 176.117 0.274 0.000 1.040 4 I CA -1.378 60.203 61.300 0.468 0.000 1.068 4 I CB 1.722 39.900 38.000 0.296 0.000 1.251 4 I HN 0.494 nan 8.210 nan 0.000 0.424 5 L N 8.860 130.039 121.223 -0.073 0.000 2.296 5 L HA 0.638 5.018 4.340 0.066 0.000 0.286 5 L C -1.351 175.409 176.870 -0.183 0.000 1.023 5 L CA -0.248 54.341 54.840 -0.420 0.000 0.812 5 L CB 1.533 42.876 42.059 -1.193 0.000 1.223 5 L HN 0.354 nan 8.230 nan 0.000 0.421 6 V N 3.700 123.549 119.914 -0.108 0.000 2.487 6 V HA 0.607 4.767 4.120 0.066 0.000 0.298 6 V C -0.208 175.798 176.094 -0.146 0.000 1.028 6 V CA -0.512 61.741 62.300 -0.078 0.000 0.860 6 V CB 1.493 33.345 31.823 0.047 0.000 0.991 6 V HN 0.798 nan 8.190 nan 0.000 0.427 7 S N 5.408 120.967 115.700 -0.236 0.000 2.707 7 S HA 0.754 5.264 4.470 0.066 0.000 0.312 7 S C -0.954 173.487 174.600 -0.265 0.000 1.116 7 S CA -0.452 57.628 58.200 -0.201 0.000 1.078 7 S CB 0.430 63.523 63.200 -0.178 0.000 0.997 7 S HN 0.598 nan 8.310 nan 0.000 0.477 8 L N 4.814 125.929 121.223 -0.180 0.000 2.346 8 L HA 0.510 4.889 4.340 0.066 0.000 0.276 8 L C 0.100 176.938 176.870 -0.054 0.000 1.006 8 L CA -0.715 54.022 54.840 -0.172 0.000 0.817 8 L CB 1.678 43.657 42.059 -0.132 0.000 1.272 8 L HN 0.775 nan 8.230 nan 0.000 0.421 9 Y N 1.289 121.526 120.300 -0.106 0.000 2.284 9 Y HA 0.140 4.730 4.550 0.067 0.000 0.293 9 Y C 1.064 176.928 175.900 -0.060 0.000 1.140 9 Y CA 0.565 58.627 58.100 -0.064 0.000 1.153 9 Y CB 0.698 39.148 38.460 -0.016 0.000 1.114 9 Y HN 0.435 nan 8.280 nan 0.000 0.521 10 E N 2.745 122.925 120.200 -0.034 0.000 1.842 10 E HA 0.004 4.394 4.350 0.066 0.000 0.278 10 E C 0.721 177.269 176.600 -0.087 0.000 1.171 10 E CA 0.117 56.460 56.400 -0.096 0.000 1.127 10 E CB 0.284 30.056 29.700 0.121 0.000 1.100 10 E HN 0.602 nan 8.360 nan 0.000 0.456 11 K N 1.069 121.267 120.400 -0.337 0.000 2.002 11 K HA -0.135 4.225 4.320 0.066 0.000 0.209 11 K C 1.509 177.956 176.600 -0.256 0.000 1.048 11 K CA 0.908 56.886 56.287 -0.515 0.000 0.930 11 K CB 0.237 31.929 32.500 -1.346 0.000 0.714 11 K HN 0.191 nan 8.250 nan 0.000 0.438 12 E N 1.086 121.170 120.200 -0.192 0.000 2.150 12 E HA -0.191 4.199 4.350 0.066 0.000 0.193 12 E C 1.900 178.495 176.600 -0.008 0.000 0.985 12 E CA 0.855 57.283 56.400 0.045 0.000 0.814 12 E CB -0.045 29.668 29.700 0.022 0.000 0.752 12 E HN 0.278 nan 8.360 nan 0.000 0.466 13 K N 0.274 120.596 120.400 -0.129 0.000 2.113 13 K HA -0.182 4.178 4.320 0.066 0.000 0.208 13 K C 1.053 177.392 176.600 -0.435 0.000 1.047 13 K CA 1.357 57.448 56.287 -0.326 0.000 0.928 13 K CB -0.072 32.133 32.500 -0.491 0.000 0.716 13 K HN 0.121 nan 8.250 nan 0.000 0.446 14 Y N -0.082 120.270 120.300 0.086 0.000 2.485 14 Y HA 0.092 4.681 4.550 0.065 0.000 0.260 14 Y C 1.213 177.188 175.900 0.125 0.000 1.173 14 Y CA -0.478 57.692 58.100 0.117 0.000 1.252 14 Y CB 0.284 38.886 38.460 0.235 0.000 1.123 14 Y HN 0.058 nan 8.280 nan 0.000 0.524 15 L N 0.447 121.811 121.223 0.236 0.000 2.017 15 L HA -0.173 4.207 4.340 0.066 0.000 0.208 15 L C 1.621 178.559 176.870 0.113 0.000 1.073 15 L CA 2.006 56.982 54.840 0.227 0.000 0.745 15 L CB -0.524 41.679 42.059 0.240 0.000 0.894 15 L HN 0.069 nan 8.230 nan 0.000 0.432 16 D N -0.370 120.073 120.400 0.071 0.000 2.104 16 D HA -0.227 4.452 4.640 0.066 0.000 0.194 16 D C 2.296 178.615 176.300 0.032 0.000 0.994 16 D CA 1.886 55.907 54.000 0.035 0.000 0.830 16 D CB -0.206 40.602 40.800 0.012 0.000 0.959 16 D HN 0.501 nan 8.370 nan 0.000 0.452 17 I N 0.232 120.825 120.570 0.039 0.000 2.315 17 I HA -0.197 4.013 4.170 0.066 0.000 0.248 17 I C 2.010 178.121 176.117 -0.010 0.000 1.117 17 I CA 0.711 62.012 61.300 0.002 0.000 1.404 17 I CB 0.124 38.117 38.000 -0.012 0.000 1.071 17 I HN -0.038 nan 8.210 nan 0.000 0.419 18 L N 0.309 121.560 121.223 0.045 0.000 2.141 18 L HA -0.197 4.183 4.340 0.066 0.000 0.209 18 L C 2.716 179.621 176.870 0.058 0.000 1.094 18 L CA 1.088 55.954 54.840 0.043 0.000 0.763 18 L CB -0.596 41.529 42.059 0.109 0.000 0.908 18 L HN 0.229 nan 8.230 nan 0.000 0.437 19 R N 0.472 121.006 120.500 0.056 0.000 2.073 19 R HA -0.198 4.181 4.340 0.066 0.000 0.234 19 R C 2.140 178.492 176.300 0.087 0.000 1.134 19 R CA 1.743 57.884 56.100 0.068 0.000 0.952 19 R CB -0.092 30.231 30.300 0.038 0.000 0.850 19 R HN 0.392 nan 8.270 nan 0.000 0.433 20 E N 0.415 120.642 120.200 0.046 0.000 2.070 20 E HA -0.247 4.143 4.350 0.066 0.000 0.197 20 E C 2.107 178.739 176.600 0.052 0.000 1.004 20 E CA 1.719 58.140 56.400 0.036 0.000 0.805 20 E CB -0.198 29.503 29.700 0.001 0.000 0.744 20 E HN 0.362 nan 8.360 nan 0.000 0.451 21 L N 0.358 121.584 121.223 0.006 0.000 2.042 21 L HA -0.224 4.155 4.340 0.066 0.000 0.210 21 L C 2.793 179.798 176.870 0.224 0.000 1.076 21 L CA 1.321 56.152 54.840 -0.015 0.000 0.749 21 L CB -0.681 41.193 42.059 -0.307 0.000 0.893 21 L HN 0.349 nan 8.230 nan 0.000 0.432 22 H N 0.556 119.691 119.070 0.110 0.000 2.389 22 H HA -0.146 4.449 4.556 0.066 0.000 0.299 22 H C 1.962 177.357 175.328 0.113 0.000 1.081 22 H CA 1.618 57.745 56.048 0.132 0.000 1.345 22 H CB 0.356 30.163 29.762 0.076 0.000 1.393 22 H HN 0.429 nan 8.280 nan 0.000 0.520 23 E N 0.555 120.794 120.200 0.065 0.000 2.150 23 E HA -0.106 4.284 4.350 0.066 0.000 0.193 23 E C 1.507 178.113 176.600 0.010 0.000 0.985 23 E CA 0.707 57.111 56.400 0.008 0.000 0.814 23 E CB 0.149 29.879 29.700 0.050 0.000 0.752 23 E HN 0.378 nan 8.360 nan 0.000 0.466 24 K N -0.242 120.209 120.400 0.086 0.000 2.546 24 K HA 0.087 4.446 4.320 0.066 0.000 0.198 24 K C 0.571 177.246 176.600 0.126 0.000 1.028 24 K CA 0.385 56.749 56.287 0.127 0.000 1.150 24 K CB 0.523 33.154 32.500 0.218 0.000 0.876 24 K HN 0.215 nan 8.250 nan 0.000 0.508 25 G N 1.036 109.856 108.800 0.034 0.000 2.147 25 G HA2 -0.225 3.774 3.960 0.066 0.000 0.244 25 G HA3 -0.225 3.774 3.960 0.066 0.000 0.244 25 G C -0.533 174.374 174.900 0.012 0.000 1.005 25 G CA -0.357 44.721 45.100 -0.037 0.000 0.713 25 G HN 0.270 nan 8.290 nan 0.000 0.515 26 W N 0.563 121.861 121.300 -0.003 0.000 2.218 26 W HA 0.532 5.232 4.660 0.067 0.000 0.326 26 W C 0.826 177.423 176.519 0.130 0.000 1.276 26 W CA -0.383 57.007 57.345 0.075 0.000 1.210 26 W CB 0.660 30.178 29.460 0.097 0.000 1.143 26 W HN 0.276 nan 8.180 nan 0.000 0.563 27 E N 3.800 124.217 120.200 0.362 0.000 2.089 27 E HA 0.274 4.663 4.350 0.066 0.000 0.284 27 E C -0.763 176.119 176.600 0.470 0.000 1.023 27 E CA -0.325 56.290 56.400 0.358 0.000 0.819 27 E CB 0.272 30.172 29.700 0.335 0.000 1.076 27 E HN 0.344 nan 8.360 nan 0.000 0.396 28 I N 5.287 126.053 120.570 0.327 0.000 2.315 28 I HA 0.243 4.452 4.170 0.066 0.000 0.291 28 I C -0.594 175.598 176.117 0.125 0.000 1.006 28 I CA -0.620 60.847 61.300 0.279 0.000 1.265 28 I CB 0.550 38.648 38.000 0.163 0.000 1.387 28 I HN 0.494 nan 8.210 nan 0.000 0.475 29 W N 5.310 126.702 121.300 0.153 0.000 2.627 29 W HA 0.750 5.449 4.660 0.066 0.000 0.339 29 W C -0.108 176.387 176.519 -0.039 0.000 1.058 29 W CA -0.331 57.071 57.345 0.095 0.000 1.223 29 W CB 1.733 31.315 29.460 0.203 0.000 1.389 29 W HN 0.451 nan 8.180 nan 0.000 0.541 30 A N 1.189 124.105 122.820 0.160 0.000 2.606 30 A HA 0.703 5.062 4.320 0.066 0.000 0.293 30 A C -0.567 177.034 177.584 0.029 0.000 1.082 30 A CA -0.816 51.249 52.037 0.046 0.000 0.685 30 A CB 0.824 19.845 19.000 0.036 0.000 1.284 30 A HN 0.388 nan 8.150 nan 0.000 0.408 31 S N 0.748 116.436 115.700 -0.021 0.000 2.554 31 S HA 0.128 4.638 4.470 0.066 0.000 0.290 31 S C 1.799 176.410 174.600 0.018 0.000 1.309 31 S CA 0.395 58.586 58.200 -0.014 0.000 1.047 31 S CB 0.707 63.886 63.200 -0.035 0.000 0.828 31 S HN 1.489 nan 8.310 nan 0.000 0.509 32 S N 2.526 118.244 115.700 0.031 0.000 2.399 32 S HA -0.088 4.421 4.470 0.066 0.000 0.231 32 S C 1.986 176.614 174.600 0.047 0.000 1.022 32 S CA 0.938 59.165 58.200 0.046 0.000 0.983 32 S CB -0.890 62.350 63.200 0.066 0.000 0.803 32 S HN 0.850 nan 8.310 nan 0.000 0.480 33 G N 1.330 110.155 108.800 0.042 0.000 2.394 33 G HA2 -0.090 3.910 3.960 0.066 0.000 0.214 33 G HA3 -0.090 3.910 3.960 0.066 0.000 0.214 33 G C 1.485 176.422 174.900 0.063 0.000 1.176 33 G CA 1.243 46.370 45.100 0.046 0.000 0.786 33 G HN 0.538 nan 8.290 nan 0.000 0.533 34 T N 1.671 116.252 114.554 0.045 0.000 2.788 34 T HA 0.026 4.416 4.350 0.066 0.000 0.268 34 T C 2.777 177.554 174.700 0.128 0.000 1.044 34 T CA 1.388 63.537 62.100 0.082 0.000 1.139 34 T CB -0.281 68.605 68.868 0.029 0.000 0.867 34 T HN 0.362 nan 8.240 nan 0.000 0.454 35 A N 2.506 125.367 122.820 0.068 0.000 1.902 35 A HA -0.158 4.202 4.320 0.066 0.000 0.217 35 A C 2.213 179.816 177.584 0.031 0.000 1.181 35 A CA 1.941 53.999 52.037 0.035 0.000 0.623 35 A CB -0.458 18.548 19.000 0.010 0.000 0.818 35 A HN 0.707 nan 8.150 nan 0.000 0.443 36 K N -1.675 118.757 120.400 0.053 0.000 2.155 36 K HA -0.045 4.314 4.320 0.066 0.000 0.203 36 K C 1.848 178.486 176.600 0.062 0.000 1.052 36 K CA 1.381 57.692 56.287 0.039 0.000 0.948 36 K CB -0.548 31.976 32.500 0.041 0.000 0.728 36 K HN 0.334 nan 8.250 nan 0.000 0.448 37 F N 2.573 122.508 119.950 -0.024 0.000 2.102 37 F HA -0.085 4.482 4.527 0.067 0.000 0.298 37 F C 1.762 177.545 175.800 -0.028 0.000 1.105 37 F CA 1.311 59.296 58.000 -0.024 0.000 1.239 37 F CB -0.214 38.773 39.000 -0.021 0.000 0.991 37 F HN -0.102 nan 8.300 nan 0.000 0.474 38 L N 0.316 121.468 121.223 -0.118 0.000 2.042 38 L HA -0.244 4.136 4.340 0.066 0.000 0.210 38 L C 2.543 179.261 176.870 -0.253 0.000 1.076 38 L CA 1.676 56.370 54.840 -0.245 0.000 0.749 38 L CB -0.757 41.273 42.059 -0.048 0.000 0.893 38 L HN 0.126 nan 8.230 nan 0.000 0.432 39 K N -0.013 120.289 120.400 -0.163 0.000 2.057 39 K HA -0.151 4.208 4.320 0.066 0.000 0.207 39 K C 2.284 178.792 176.600 -0.153 0.000 1.049 39 K CA 1.761 57.962 56.287 -0.142 0.000 0.931 39 K CB -0.239 32.205 32.500 -0.093 0.000 0.714 39 K HN 0.380 nan 8.250 nan 0.000 0.440 40 S N 1.024 116.626 115.700 -0.164 0.000 2.469 40 S HA -0.065 4.444 4.470 0.066 0.000 0.238 40 S C 1.183 175.662 174.600 -0.203 0.000 0.998 40 S CA 0.863 58.972 58.200 -0.150 0.000 0.957 40 S CB -0.141 62.992 63.200 -0.111 0.000 0.764 40 S HN 0.210 nan 8.310 nan 0.000 0.514 41 N N 1.218 119.734 118.700 -0.307 0.000 2.279 41 N HA 0.224 5.004 4.740 0.066 0.000 0.226 41 N C 0.919 176.311 175.510 -0.197 0.000 1.126 41 N CA 0.581 53.458 53.050 -0.288 0.000 0.846 41 N CB 0.610 38.818 38.487 -0.464 0.000 1.050 41 N HN 0.645 nan 8.380 nan 0.000 0.502 42 G N 1.317 110.020 108.800 -0.162 0.000 2.160 42 G HA2 -0.273 3.726 3.960 0.066 0.000 0.251 42 G HA3 -0.273 3.726 3.960 0.066 0.000 0.251 42 G C -0.047 174.765 174.900 -0.147 0.000 1.008 42 G CA -0.016 45.010 45.100 -0.122 0.000 0.724 42 G HN 0.358 nan 8.290 nan 0.000 0.514 43 I N 0.785 121.233 120.570 -0.203 0.000 2.362 43 I HA 0.600 4.810 4.170 0.066 0.000 0.289 43 I C 0.680 176.596 176.117 -0.333 0.000 0.994 43 I CA -0.305 60.814 61.300 -0.302 0.000 1.158 43 I CB 1.523 39.376 38.000 -0.246 0.000 1.315 43 I HN 0.274 nan 8.210 nan 0.000 0.451 44 E N 5.304 125.211 120.200 -0.488 0.000 2.366 44 E HA 0.598 4.987 4.350 0.066 0.000 0.266 44 E C -0.387 176.056 176.600 -0.262 0.000 1.015 44 E CA -0.072 56.144 56.400 -0.307 0.000 0.906 44 E CB 0.964 30.558 29.700 -0.177 0.000 0.979 44 E HN 0.777 nan 8.360 nan 0.000 0.443 45 A N 3.505 126.215 122.820 -0.183 0.000 2.449 45 A HA 0.660 5.020 4.320 0.066 0.000 0.302 45 A C -0.613 176.826 177.584 -0.242 0.000 1.048 45 A CA -0.900 51.035 52.037 -0.169 0.000 0.708 45 A CB 1.385 20.326 19.000 -0.098 0.000 1.274 45 A HN 0.619 nan 8.150 nan 0.000 0.410 46 N N 2.081 120.524 118.700 -0.427 0.000 2.426 46 N HA 0.167 4.947 4.740 0.066 0.000 0.275 46 N C -1.443 173.849 175.510 -0.362 0.000 1.019 46 N CA -0.284 52.364 53.050 -0.671 0.000 0.941 46 N CB 1.763 39.199 38.487 -1.752 0.000 1.123 46 N HN 0.713 nan 8.380 nan 0.000 0.486 47 D N 1.901 122.200 120.400 -0.168 0.000 2.317 47 D HA 0.021 4.700 4.640 0.066 0.000 0.252 47 D C 1.528 177.936 176.300 0.181 0.000 1.174 47 D CA -0.461 53.549 54.000 0.017 0.000 0.866 47 D CB 1.405 42.215 40.800 0.015 0.000 1.127 47 D HN 0.323 nan 8.370 nan 0.000 0.467 48 V N 2.317 122.402 119.914 0.285 0.000 2.720 48 V HA -0.207 3.952 4.120 0.066 0.000 0.256 48 V C 2.123 178.360 176.094 0.238 0.000 1.082 48 V CA 1.781 64.314 62.300 0.389 0.000 1.101 48 V CB -1.199 30.761 31.823 0.228 0.000 0.693 48 V HN 0.586 nan 8.190 nan 0.000 0.479 49 S N 0.296 116.087 115.700 0.151 0.000 2.392 49 S HA -0.366 4.144 4.470 0.066 0.000 0.232 49 S C 2.029 176.729 174.600 0.167 0.000 1.041 49 S CA 2.312 60.593 58.200 0.135 0.000 1.026 49 S CB -1.650 61.642 63.200 0.154 0.000 0.845 49 S HN 0.685 nan 8.310 nan 0.000 0.465 50 T N 2.243 116.910 114.554 0.189 0.000 2.760 50 T HA -0.109 4.281 4.350 0.066 0.000 0.269 50 T C 1.401 176.229 174.700 0.214 0.000 1.047 50 T CA 1.703 63.920 62.100 0.196 0.000 1.139 50 T CB -0.779 68.213 68.868 0.207 0.000 0.855 50 T HN 0.776 nan 8.240 nan 0.000 0.471 51 I N -1.456 119.262 120.570 0.246 0.000 3.941 51 I HA 0.440 4.649 4.170 0.066 0.000 0.335 51 I C 0.501 176.710 176.117 0.154 0.000 1.402 51 I CA -0.478 60.935 61.300 0.188 0.000 1.112 51 I CB 0.517 38.618 38.000 0.168 0.000 1.043 51 I HN -0.030 nan 8.210 nan 0.000 0.395 52 T N 0.250 114.897 114.554 0.156 0.000 2.883 52 T HA 0.649 5.039 4.350 0.066 0.000 0.296 52 T C 0.020 174.835 174.700 0.192 0.000 1.117 52 T CA -0.291 61.912 62.100 0.172 0.000 1.006 52 T CB 1.668 70.617 68.868 0.134 0.000 1.191 52 T HN 0.311 nan 8.240 nan 0.000 0.508 53 G N 1.867 110.803 108.800 0.227 0.000 2.365 53 G HA2 0.399 4.398 3.960 0.066 0.000 0.249 53 G HA3 0.399 4.398 3.960 0.066 0.000 0.249 53 G C -0.459 174.592 174.900 0.251 0.000 1.288 53 G CA -0.289 44.938 45.100 0.211 0.000 0.887 53 G HN 0.612 nan 8.290 nan 0.000 0.524 54 F N 2.822 122.843 119.950 0.119 0.000 2.504 54 F HA 0.439 5.005 4.527 0.066 0.000 0.369 54 F C 0.350 176.223 175.800 0.121 0.000 1.082 54 F CA -0.709 57.355 58.000 0.107 0.000 1.216 54 F CB 0.879 39.921 39.000 0.069 0.000 1.108 54 F HN 0.615 nan 8.300 nan 0.000 0.554 55 E N 3.040 122.734 120.200 -0.844 0.000 2.383 55 E HA 0.308 4.698 4.350 0.066 0.000 0.275 55 E C -1.668 174.399 176.600 -0.888 0.000 0.918 55 E CA -0.962 55.012 56.400 -0.711 0.000 0.764 55 E CB 1.230 30.804 29.700 -0.210 0.000 1.252 55 E HN 0.364 nan 8.360 nan 0.000 0.449 56 N N 1.827 120.215 118.700 -0.521 0.000 2.553 56 N HA 0.261 5.041 4.740 0.066 0.000 0.298 56 N C -1.255 174.201 175.510 -0.090 0.000 1.596 56 N CA -0.297 52.604 53.050 -0.247 0.000 0.910 56 N CB 0.134 38.588 38.487 -0.056 0.000 1.336 56 N HN 0.610 nan 8.380 nan 0.000 0.497 57 L N 1.056 122.227 121.223 -0.087 0.000 2.456 57 L HA 0.175 4.554 4.340 0.066 0.000 0.272 57 L C 1.027 177.887 176.870 -0.016 0.000 1.189 57 L CA -0.256 54.560 54.840 -0.040 0.000 0.846 57 L CB 0.392 42.426 42.059 -0.041 0.000 1.111 57 L HN 0.284 nan 8.230 nan 0.000 0.475 58 L N 3.272 124.493 121.223 -0.004 0.000 3.737 58 L HA -0.272 4.108 4.340 0.066 0.000 0.418 58 L C 1.141 178.020 176.870 0.014 0.000 1.216 58 L CA 0.545 55.389 54.840 0.006 0.000 0.915 58 L CB -2.339 39.724 42.059 0.007 0.000 1.834 58 L HN 1.156 nan 8.230 nan 0.000 0.943 59 G N -0.951 107.858 108.800 0.016 0.000 2.283 59 G HA2 0.043 4.042 3.960 0.066 0.000 0.280 59 G HA3 0.043 4.042 3.960 0.066 0.000 0.280 59 G C 1.087 176.005 174.900 0.030 0.000 1.029 59 G CA 0.819 45.936 45.100 0.028 0.000 0.840 59 G HN 1.886 nan 8.290 nan 0.000 0.505 60 G N -1.818 106.992 108.800 0.017 0.000 2.184 60 G HA2 -0.201 3.799 3.960 0.066 0.000 0.206 60 G HA3 -0.201 3.799 3.960 0.066 0.000 0.206 60 G C 1.172 176.089 174.900 0.028 0.000 0.995 60 G CA 0.606 45.719 45.100 0.022 0.000 0.651 60 G HN 1.092 nan 8.290 nan 0.000 0.511 61 L N -0.261 120.978 121.223 0.026 0.000 2.187 61 L HA 0.066 4.445 4.340 0.066 0.000 0.213 61 L C 2.295 179.191 176.870 0.043 0.000 1.100 61 L CA 1.767 56.626 54.840 0.031 0.000 0.765 61 L CB -0.057 42.016 42.059 0.025 0.000 0.904 61 L HN 0.293 nan 8.230 nan 0.000 0.437 62 V N -1.443 118.501 119.914 0.050 0.000 3.253 62 V HA -0.020 4.140 4.120 0.066 0.000 0.320 62 V C 1.876 178.075 176.094 0.175 0.000 1.442 62 V CA 0.186 62.536 62.300 0.083 0.000 1.097 62 V CB 0.506 32.354 31.823 0.041 0.000 1.008 62 V HN 0.151 nan 8.190 nan 0.000 0.463 63 K N -0.379 120.094 120.400 0.122 0.000 2.160 63 K HA -0.158 4.201 4.320 0.066 0.000 0.206 63 K C 1.978 178.587 176.600 0.015 0.000 1.047 63 K CA 2.026 58.353 56.287 0.066 0.000 0.930 63 K CB -0.815 31.684 32.500 -0.003 0.000 0.720 63 K HN 0.757 nan 8.250 nan 0.000 0.450 64 T N 0.457 115.081 114.554 0.116 0.000 3.054 64 T HA 0.198 4.588 4.350 0.066 0.000 0.259 64 T C 0.806 175.710 174.700 0.341 0.000 1.092 64 T CA 0.356 62.529 62.100 0.122 0.000 1.121 64 T CB -0.047 68.865 68.868 0.072 0.000 0.912 64 T HN 0.140 nan 8.240 nan 0.000 0.489 65 L N 2.806 124.271 121.223 0.404 0.000 2.480 65 L HA 0.255 4.634 4.340 0.066 0.000 0.243 65 L C -0.044 177.008 176.870 0.304 0.000 1.315 65 L CA 0.017 55.070 54.840 0.354 0.000 1.231 65 L CB -0.403 41.739 42.059 0.139 0.000 1.444 65 L HN 0.281 nan 8.230 nan 0.000 0.409 66 H N 0.812 120.039 119.070 0.261 0.000 2.637 66 H HA 0.249 4.845 4.556 0.066 0.000 0.363 66 H C -1.655 173.831 175.328 0.262 0.000 1.131 66 H CA -1.709 54.450 56.048 0.185 0.000 1.183 66 H CB 2.524 32.370 29.762 0.140 0.000 1.637 66 H HN 0.035 nan 8.280 nan 0.000 0.531 67 P HA -0.115 nan 4.420 nan 0.000 0.219 67 P C 0.677 178.116 177.300 0.231 0.000 1.150 67 P CA 1.068 64.298 63.100 0.215 0.000 0.814 67 P CB 0.565 32.330 31.700 0.108 0.000 0.787 68 E N -0.269 120.059 120.200 0.212 0.000 2.110 68 E HA -0.119 4.271 4.350 0.066 0.000 0.193 68 E C 2.102 178.811 176.600 0.183 0.000 0.988 68 E CA 0.923 57.419 56.400 0.160 0.000 0.804 68 E CB -0.659 29.127 29.700 0.144 0.000 0.745 68 E HN 0.195 nan 8.360 nan 0.000 0.458 69 I N -0.139 120.568 120.570 0.228 0.000 2.233 69 I HA -0.164 4.046 4.170 0.066 0.000 0.243 69 I C 1.914 178.090 176.117 0.098 0.000 1.093 69 I CA 1.295 62.703 61.300 0.179 0.000 1.380 69 I CB -1.057 36.939 38.000 -0.007 0.000 1.067 69 I HN 0.074 nan 8.210 nan 0.000 0.413 70 F N 1.399 121.442 119.950 0.155 0.000 2.234 70 F HA -0.082 4.484 4.527 0.065 0.000 0.299 70 F C 2.596 178.464 175.800 0.112 0.000 1.087 70 F CA 1.229 59.304 58.000 0.125 0.000 1.340 70 F CB -0.740 38.312 39.000 0.088 0.000 1.031 70 F HN 0.014 nan 8.300 nan 0.000 0.500 71 A N 0.129 123.090 122.820 0.234 0.000 1.930 71 A HA -0.036 4.323 4.320 0.066 0.000 0.217 71 A C 2.518 180.138 177.584 0.060 0.000 1.175 71 A CA 1.566 53.678 52.037 0.126 0.000 0.627 71 A CB -1.531 17.519 19.000 0.085 0.000 0.815 71 A HN 0.382 nan 8.150 nan 0.000 0.443 72 G N -0.540 108.288 108.800 0.047 0.000 2.509 72 G HA2 -0.045 3.954 3.960 0.066 0.000 0.218 72 G HA3 -0.045 3.954 3.960 0.066 0.000 0.218 72 G C 1.354 176.267 174.900 0.022 0.000 1.124 72 G CA 1.086 46.113 45.100 -0.121 0.000 0.776 72 G HN 0.509 nan 8.290 nan 0.000 0.547 73 I N -0.780 119.896 120.570 0.177 0.000 3.039 73 I HA 0.183 4.392 4.170 0.066 0.000 0.270 73 I C 2.228 178.418 176.117 0.123 0.000 1.150 73 I CA 0.277 61.689 61.300 0.186 0.000 1.448 73 I CB 0.141 38.222 38.000 0.135 0.000 1.197 73 I HN 0.045 nan 8.210 nan 0.000 0.450 74 L N 0.526 121.824 121.223 0.126 0.000 2.416 74 L HA 0.206 4.586 4.340 0.066 0.000 0.216 74 L C 1.472 178.380 176.870 0.064 0.000 1.098 74 L CA -0.152 54.758 54.840 0.116 0.000 0.840 74 L CB -0.396 41.755 42.059 0.153 0.000 0.981 74 L HN 0.169 nan 8.230 nan 0.000 0.462 75 G N 0.140 108.962 108.800 0.037 0.000 2.634 75 G HA2 0.168 4.168 3.960 0.066 0.000 0.255 75 G HA3 0.168 4.168 3.960 0.066 0.000 0.255 75 G C -1.693 173.197 174.900 -0.017 0.000 1.205 75 G CA -0.695 44.407 45.100 0.004 0.000 0.884 75 G HN -0.035 nan 8.290 nan 0.000 0.549 76 P HA 0.040 nan 4.420 nan 0.000 0.229 76 P C 0.238 177.506 177.300 -0.055 0.000 1.160 76 P CA 0.867 63.941 63.100 -0.043 0.000 0.777 76 P CB 0.607 32.283 31.700 -0.040 0.000 0.814 77 E N 1.181 121.343 120.200 -0.063 0.000 2.969 77 E HA 0.263 4.653 4.350 0.066 0.000 0.213 77 E C -2.189 174.340 176.600 -0.120 0.000 1.107 77 E CA -2.166 54.184 56.400 -0.084 0.000 1.007 77 E CB 0.134 29.785 29.700 -0.082 0.000 1.326 77 E HN 0.310 nan 8.360 nan 0.000 0.432 78 P HA 0.150 nan 4.420 nan 0.000 0.274 78 P C 0.314 177.426 177.300 -0.314 0.000 1.237 78 P CA -0.323 62.681 63.100 -0.160 0.000 0.793 78 P CB 1.251 32.919 31.700 -0.053 0.000 0.977 79 R N -0.252 119.881 120.500 -0.612 0.000 2.236 79 R HA 0.068 4.447 4.340 0.066 0.000 0.208 79 R C 0.126 175.756 176.300 -1.118 0.000 1.036 79 R CA 0.950 56.383 56.100 -1.113 0.000 1.001 79 R CB 0.121 29.149 30.300 -2.120 0.000 0.896 79 R HN 0.574 nan 8.270 nan 0.000 0.464 80 W N -0.016 121.214 121.300 -0.116 0.000 2.998 80 W HA 0.242 4.942 4.660 0.066 0.000 0.335 80 W C -0.210 176.320 176.519 0.018 0.000 1.110 80 W CA -1.075 56.244 57.345 -0.042 0.000 1.230 80 W CB 1.046 30.479 29.460 -0.046 0.000 1.405 80 W HN -0.082 nan 8.180 nan 0.000 0.493 81 D N 0.933 121.501 120.400 0.280 0.000 2.271 81 D HA 0.054 4.734 4.640 0.066 0.000 0.206 81 D C 0.441 176.904 176.300 0.271 0.000 0.967 81 D CA 1.033 55.166 54.000 0.222 0.000 0.867 81 D CB 1.292 42.194 40.800 0.170 0.000 0.960 81 D HN -0.114 nan 8.370 nan 0.000 0.509 82 V N 1.255 121.371 119.914 0.337 0.000 2.656 82 V HA 0.315 4.475 4.120 0.066 0.000 0.307 82 V C -0.281 175.917 176.094 0.174 0.000 1.051 82 V CA -0.828 61.610 62.300 0.230 0.000 0.893 82 V CB 3.018 34.948 31.823 0.179 0.000 0.999 82 V HN -0.256 nan 8.190 nan 0.000 0.426 83 V N 4.940 124.917 119.914 0.104 0.000 2.376 83 V HA 0.439 4.599 4.120 0.066 0.000 0.287 83 V C -0.945 175.190 176.094 0.068 0.000 1.015 83 V CA -0.418 61.896 62.300 0.023 0.000 0.834 83 V CB 1.362 33.173 31.823 -0.020 0.000 1.001 83 V HN 0.690 nan 8.190 nan 0.000 0.428 84 F N 6.686 126.547 119.950 -0.149 0.000 2.402 84 F HA 0.778 5.344 4.527 0.065 0.000 0.355 84 F C -0.567 175.124 175.800 -0.182 0.000 1.123 84 F CA -1.000 56.889 58.000 -0.186 0.000 1.021 84 F CB 1.505 40.365 39.000 -0.233 0.000 1.160 84 F HN 0.234 nan 8.300 nan 0.000 0.451 85 V N 5.384 125.011 119.914 -0.478 0.000 2.577 85 V HA 0.277 4.436 4.120 0.066 0.000 0.303 85 V C -1.248 174.552 176.094 -0.490 0.000 1.042 85 V CA -0.800 61.206 62.300 -0.489 0.000 0.872 85 V CB 1.857 33.547 31.823 -0.222 0.000 0.998 85 V HN 0.678 nan 8.190 nan 0.000 0.423 86 D N 4.423 124.517 120.400 -0.511 0.000 2.381 86 D HA 0.575 5.255 4.640 0.066 0.000 0.235 86 D C -0.537 175.749 176.300 -0.024 0.000 1.068 86 D CA -0.240 53.624 54.000 -0.226 0.000 0.832 86 D CB 1.153 41.788 40.800 -0.275 0.000 1.101 86 D HN 0.416 nan 8.370 nan 0.000 0.515 87 L N 2.418 123.690 121.223 0.082 0.000 2.399 87 L HA 0.286 4.666 4.340 0.066 0.000 0.265 87 L C 0.414 177.300 176.870 0.027 0.000 1.089 87 L CA -1.195 53.683 54.840 0.062 0.000 0.802 87 L CB 0.916 43.012 42.059 0.061 0.000 1.180 87 L HN 0.325 nan 8.230 nan 0.000 0.454 88 Y N 1.632 121.865 120.300 -0.112 0.000 2.597 88 Y HA 0.087 4.677 4.550 0.066 0.000 0.336 88 Y C -1.579 174.164 175.900 -0.262 0.000 1.216 88 Y CA -1.990 55.817 58.100 -0.487 0.000 1.463 88 Y CB 0.543 38.751 38.460 -0.422 0.000 1.303 88 Y HN 0.489 nan 8.280 nan 0.000 0.576 89 P HA 0.238 nan 4.420 nan 0.000 0.274 89 P C -2.825 174.373 177.300 -0.171 0.000 1.246 89 P CA -1.800 61.205 63.100 -0.158 0.000 0.795 89 P CB 0.152 31.796 31.700 -0.094 0.000 1.006 90 P HA 0.098 nan 4.420 nan 0.000 0.268 90 P C -1.521 175.699 177.300 -0.134 0.000 1.208 90 P CA -0.759 62.231 63.100 -0.183 0.000 0.777 90 P CB -0.854 30.727 31.700 -0.199 0.000 0.875 91 P HA 0.076 nan 4.420 nan 0.000 0.255 91 P C -0.048 177.158 177.300 -0.156 0.000 1.248 91 P CA 0.229 63.230 63.100 -0.165 0.000 0.807 91 P CB 0.065 31.672 31.700 -0.154 0.000 1.150 92 D N 0.860 121.184 120.400 -0.126 0.000 2.478 92 D HA 0.022 4.701 4.640 0.066 0.000 0.234 92 D C -0.263 176.008 176.300 -0.048 0.000 1.154 92 D CA 0.358 54.309 54.000 -0.082 0.000 0.874 92 D CB 0.319 41.063 40.800 -0.094 0.000 1.198 92 D HN 0.026 nan 8.370 nan 0.000 0.455 93 I N 3.130 123.711 120.570 0.018 0.000 2.382 93 I HA 0.168 4.378 4.170 0.066 0.000 0.286 93 I C -0.231 175.966 176.117 0.133 0.000 1.002 93 I CA -0.777 60.589 61.300 0.110 0.000 1.135 93 I CB 1.546 39.609 38.000 0.105 0.000 1.288 93 I HN 0.418 nan 8.210 nan 0.000 0.448 94 D N 6.606 127.125 120.400 0.199 0.000 2.249 94 D HA 0.211 4.891 4.640 0.066 0.000 0.246 94 D C 0.492 176.808 176.300 0.027 0.000 1.114 94 D CA -0.264 53.776 54.000 0.066 0.000 0.854 94 D CB 1.643 42.439 40.800 -0.007 0.000 1.132 94 D HN 0.300 nan 8.370 nan 0.000 0.461 95 I N 3.143 123.730 120.570 0.028 0.000 2.681 95 I HA 0.046 4.256 4.170 0.066 0.000 0.247 95 I C 2.359 178.498 176.117 0.037 0.000 1.091 95 I CA 0.555 61.870 61.300 0.026 0.000 1.442 95 I CB -1.409 36.609 38.000 0.031 0.000 1.219 95 I HN 0.539 nan 8.210 nan 0.000 0.451 96 G N 0.875 109.711 108.800 0.059 0.000 2.404 96 G HA2 -0.128 3.872 3.960 0.066 0.000 0.215 96 G HA3 -0.128 3.872 3.960 0.066 0.000 0.215 96 G C 1.690 176.652 174.900 0.102 0.000 1.174 96 G CA 0.848 46.021 45.100 0.123 0.000 0.780 96 G HN 0.461 nan 8.290 nan 0.000 0.537 97 G N 0.413 109.220 108.800 0.012 0.000 2.418 97 G HA2 -0.126 3.873 3.960 0.066 0.000 0.217 97 G HA3 -0.126 3.873 3.960 0.066 0.000 0.217 97 G C 1.775 176.639 174.900 -0.059 0.000 1.158 97 G CA 1.153 46.226 45.100 -0.045 0.000 0.771 97 G HN 0.301 nan 8.290 nan 0.000 0.545 98 V N 1.545 121.402 119.914 -0.095 0.000 2.343 98 V HA -0.151 4.009 4.120 0.066 0.000 0.247 98 V C 3.315 179.402 176.094 -0.012 0.000 1.051 98 V CA 2.043 64.265 62.300 -0.131 0.000 1.036 98 V CB -0.781 30.905 31.823 -0.229 0.000 0.654 98 V HN 0.477 nan 8.190 nan 0.000 0.451 99 A N -0.322 122.546 122.820 0.079 0.000 1.898 99 A HA -0.137 4.223 4.320 0.066 0.000 0.216 99 A C 2.208 180.009 177.584 0.362 0.000 1.181 99 A CA 1.665 53.829 52.037 0.213 0.000 0.620 99 A CB -0.502 18.628 19.000 0.217 0.000 0.819 99 A HN 0.498 nan 8.150 nan 0.000 0.442 100 L N -1.219 120.139 121.223 0.225 0.000 2.012 100 L HA -0.212 4.168 4.340 0.066 0.000 0.210 100 L C 2.550 179.408 176.870 -0.021 0.000 1.073 100 L CA 1.153 55.965 54.840 -0.047 0.000 0.748 100 L CB -0.593 41.340 42.059 -0.210 0.000 0.891 100 L HN 0.357 nan 8.230 nan 0.000 0.431 101 L N -0.093 121.111 121.223 -0.032 0.000 2.046 101 L HA -0.192 4.188 4.340 0.066 0.000 0.208 101 L C 2.737 179.552 176.870 -0.092 0.000 1.077 101 L CA 1.778 56.584 54.840 -0.056 0.000 0.747 101 L CB -0.576 41.442 42.059 -0.068 0.000 0.896 101 L HN 0.112 nan 8.230 nan 0.000 0.432 102 R N -1.297 119.161 120.500 -0.070 0.000 2.115 102 R HA -0.055 4.325 4.340 0.066 0.000 0.230 102 R C 2.197 178.561 176.300 0.107 0.000 1.111 102 R CA 1.034 57.080 56.100 -0.090 0.000 0.976 102 R CB -0.475 29.890 30.300 0.109 0.000 0.870 102 R HN 0.435 nan 8.270 nan 0.000 0.445 103 A N 1.314 124.237 122.820 0.172 0.000 1.898 103 A HA -0.074 4.286 4.320 0.066 0.000 0.216 103 A C 2.373 180.060 177.584 0.171 0.000 1.181 103 A CA 1.541 53.714 52.037 0.226 0.000 0.620 103 A CB -0.617 18.581 19.000 0.330 0.000 0.819 103 A HN 0.366 nan 8.150 nan 0.000 0.442 104 A N -0.030 122.854 122.820 0.105 0.000 1.883 104 A HA 0.123 4.483 4.320 0.066 0.000 0.217 104 A C 2.511 180.184 177.584 0.149 0.000 1.186 104 A CA 2.234 54.336 52.037 0.108 0.000 0.624 104 A CB -1.047 17.994 19.000 0.067 0.000 0.822 104 A HN 1.066 nan 8.150 nan 0.000 0.444 105 A N -0.277 122.594 122.820 0.086 0.000 1.933 105 A HA -0.157 4.202 4.320 0.066 0.000 0.218 105 A C 2.113 179.936 177.584 0.398 0.000 1.175 105 A CA 2.013 54.129 52.037 0.132 0.000 0.628 105 A CB -0.478 18.357 19.000 -0.274 0.000 0.814 105 A HN 0.582 nan 8.150 nan 0.000 0.444 106 K N -0.404 120.242 120.400 0.412 0.000 2.074 106 K HA -0.202 4.158 4.320 0.066 0.000 0.209 106 K C 0.865 177.695 176.600 0.384 0.000 1.048 106 K CA 1.731 58.279 56.287 0.434 0.000 0.926 106 K CB -0.168 32.529 32.500 0.329 0.000 0.713 106 K HN 0.390 nan 8.250 nan 0.000 0.444 107 N N 1.195 120.054 118.700 0.264 0.000 2.575 107 N HA -0.005 4.774 4.740 0.066 0.000 0.275 107 N C 0.669 176.241 175.510 0.103 0.000 1.202 107 N CA -0.329 52.797 53.050 0.127 0.000 0.945 107 N CB -0.147 38.397 38.487 0.095 0.000 1.247 107 N HN 0.400 nan 8.380 nan 0.000 0.510 108 W N -0.114 121.251 121.300 0.109 0.000 2.364 108 W HA -0.116 4.586 4.660 0.070 0.000 0.281 108 W C 0.530 177.101 176.519 0.087 0.000 1.219 108 W CA 0.400 57.806 57.345 0.102 0.000 1.220 108 W CB -0.466 29.066 29.460 0.121 0.000 1.127 108 W HN 0.137 nan 8.180 nan 0.000 0.556 109 K N 0.544 120.546 120.400 -0.663 0.000 2.217 109 K HA -0.081 4.278 4.320 0.066 0.000 0.202 109 K C 2.008 178.482 176.600 -0.210 0.000 1.051 109 K CA 1.089 57.019 56.287 -0.595 0.000 0.952 109 K CB 0.008 32.030 32.500 -0.797 0.000 0.736 109 K HN -0.042 nan 8.250 nan 0.000 0.453 110 K N -0.143 120.181 120.400 -0.128 0.000 2.391 110 K HA 0.172 4.532 4.320 0.066 0.000 0.197 110 K C 0.065 176.681 176.600 0.027 0.000 1.087 110 K CA 0.306 56.564 56.287 -0.048 0.000 1.012 110 K CB 1.385 33.850 32.500 -0.057 0.000 0.925 110 K HN -0.128 nan 8.250 nan 0.000 0.547 111 V N 1.616 121.573 119.914 0.073 0.000 2.925 111 V HA 0.346 4.506 4.120 0.066 0.000 0.311 111 V C -0.897 175.291 176.094 0.158 0.000 1.104 111 V CA -1.087 61.288 62.300 0.125 0.000 0.954 111 V CB 2.515 34.419 31.823 0.134 0.000 1.022 111 V HN -0.048 nan 8.190 nan 0.000 0.427 112 K N 4.574 125.069 120.400 0.158 0.000 2.339 112 K HA 0.504 4.863 4.320 0.066 0.000 0.264 112 K C -2.806 173.862 176.600 0.114 0.000 0.986 112 K CA -1.639 54.739 56.287 0.151 0.000 0.866 112 K CB 2.232 34.818 32.500 0.144 0.000 1.103 112 K HN 0.411 nan 8.250 nan 0.000 0.441 113 P HA 0.242 nan 4.420 nan 0.000 0.278 113 P C -1.280 176.044 177.300 0.040 0.000 1.238 113 P CA -0.452 62.692 63.100 0.073 0.000 0.794 113 P CB 1.545 33.280 31.700 0.057 0.000 0.955 114 A N 2.337 125.187 122.820 0.049 0.000 2.549 114 A HA 0.702 5.061 4.320 0.066 0.000 0.297 114 A C -0.679 176.978 177.584 0.122 0.000 1.061 114 A CA -0.605 51.397 52.037 -0.059 0.000 0.690 114 A CB 0.715 19.623 19.000 -0.154 0.000 1.287 114 A HN 0.528 nan 8.150 nan 0.000 0.402 115 F N -0.599 119.330 119.950 -0.035 0.000 2.974 115 F HA 0.475 5.042 4.527 0.067 0.000 0.357 115 F C -0.258 175.471 175.800 -0.120 0.000 1.114 115 F CA -0.156 57.724 58.000 -0.199 0.000 1.099 115 F CB 0.300 38.919 39.000 -0.635 0.000 1.205 115 F HN 0.489 nan 8.300 nan 0.000 0.535 116 D N -0.896 119.381 120.400 -0.204 0.000 2.692 116 D HA 0.203 4.883 4.640 0.066 0.000 0.303 116 D C 0.620 176.907 176.300 -0.022 0.000 1.278 116 D CA -0.598 53.422 54.000 0.032 0.000 0.852 116 D CB 0.456 41.260 40.800 0.006 0.000 1.375 116 D HN -0.082 nan 8.370 nan 0.000 0.453 117 M N 0.376 120.081 119.600 0.174 0.000 2.117 117 M HA -0.043 4.477 4.480 0.066 0.000 0.262 117 M C 1.765 178.011 176.300 -0.090 0.000 1.065 117 M CA 2.127 57.479 55.300 0.087 0.000 1.114 117 M CB -0.549 32.114 32.600 0.104 0.000 1.361 117 M HN 0.648 nan 8.290 nan 0.000 0.408 118 E N -1.068 119.076 120.200 -0.093 0.000 2.038 118 E HA -0.232 4.157 4.350 0.066 0.000 0.195 118 E C 1.655 178.158 176.600 -0.162 0.000 1.000 118 E CA 2.279 58.619 56.400 -0.101 0.000 0.803 118 E CB -0.282 29.382 29.700 -0.060 0.000 0.750 118 E HN 0.683 nan 8.360 nan 0.000 0.448 119 T N -0.305 114.066 114.554 -0.305 0.000 2.867 119 T HA -0.146 4.244 4.350 0.066 0.000 0.268 119 T C 1.949 176.463 174.700 -0.310 0.000 1.057 119 T CA 0.965 62.856 62.100 -0.347 0.000 1.136 119 T CB -0.291 68.147 68.868 -0.716 0.000 0.874 119 T HN 0.153 nan 8.240 nan 0.000 0.466 120 L N 1.128 122.113 121.223 -0.397 0.000 2.017 120 L HA 0.096 4.475 4.340 0.066 0.000 0.208 120 L C 2.478 179.151 176.870 -0.328 0.000 1.073 120 L CA 1.732 56.276 54.840 -0.493 0.000 0.745 120 L CB -0.644 40.915 42.059 -0.833 0.000 0.894 120 L HN 0.142 nan 8.230 nan 0.000 0.432 121 K N -0.898 119.358 120.400 -0.239 0.000 2.097 121 K HA -0.123 4.237 4.320 0.066 0.000 0.206 121 K C 2.097 178.633 176.600 -0.106 0.000 1.049 121 K CA 1.419 57.610 56.287 -0.160 0.000 0.933 121 K CB -0.229 32.203 32.500 -0.112 0.000 0.717 121 K HN 0.337 nan 8.250 nan 0.000 0.442 122 L N 0.350 121.521 121.223 -0.087 0.000 2.005 122 L HA -0.167 4.213 4.340 0.066 0.000 0.207 122 L C 2.571 179.432 176.870 -0.015 0.000 1.072 122 L CA 1.160 55.982 54.840 -0.031 0.000 0.744 122 L CB -0.578 41.491 42.059 0.016 0.000 0.895 122 L HN 0.201 nan 8.230 nan 0.000 0.433 123 A N 0.007 122.799 122.820 -0.046 0.000 1.978 123 A HA -0.204 4.155 4.320 0.066 0.000 0.220 123 A C 2.110 179.707 177.584 0.022 0.000 1.170 123 A CA 1.450 53.483 52.037 -0.007 0.000 0.636 123 A CB -0.533 18.436 19.000 -0.052 0.000 0.810 123 A HN 0.327 nan 8.150 nan 0.000 0.448 124 I N -0.191 120.339 120.570 -0.067 0.000 2.439 124 I HA -0.112 4.098 4.170 0.066 0.000 0.251 124 I C 2.241 178.453 176.117 0.159 0.000 1.139 124 I CA 1.135 62.418 61.300 -0.027 0.000 1.438 124 I CB -1.130 36.722 38.000 -0.245 0.000 1.085 124 I HN 0.375 nan 8.210 nan 0.000 0.427 125 E N 0.909 121.155 120.200 0.077 0.000 2.057 125 E HA 0.020 4.410 4.350 0.066 0.000 0.190 125 E C 0.955 177.610 176.600 0.091 0.000 0.969 125 E CA 0.358 56.809 56.400 0.084 0.000 0.812 125 E CB -0.125 29.595 29.700 0.035 0.000 0.777 125 E HN 0.486 nan 8.360 nan 0.000 0.455 126 I N -1.217 119.401 120.570 0.080 0.000 2.677 126 I HA 0.260 4.470 4.170 0.066 0.000 0.305 126 I C 0.366 176.539 176.117 0.093 0.000 0.988 126 I CA 0.016 61.360 61.300 0.073 0.000 1.260 126 I CB 1.041 39.079 38.000 0.063 0.000 1.410 126 I HN -0.267 nan 8.210 nan 0.000 0.523 127 D N 1.055 121.504 120.400 0.082 0.000 2.497 127 D HA 0.007 4.687 4.640 0.066 0.000 0.256 127 D C -0.653 175.702 176.300 0.092 0.000 1.273 127 D CA 0.062 54.115 54.000 0.087 0.000 0.812 127 D CB 0.433 41.272 40.800 0.065 0.000 1.190 127 D HN 0.829 nan 8.370 nan 0.000 0.524 128 D N 1.333 121.787 120.400 0.089 0.000 2.372 128 D HA -0.026 4.654 4.640 0.066 0.000 0.243 128 D C 0.913 177.301 176.300 0.147 0.000 1.121 128 D CA -0.121 53.936 54.000 0.095 0.000 0.898 128 D CB 2.287 43.130 40.800 0.071 0.000 1.202 128 D HN -0.036 nan 8.370 nan 0.000 0.428 129 E N 0.944 121.244 120.200 0.168 0.000 2.077 129 E HA -0.257 4.133 4.350 0.066 0.000 0.193 129 E C 1.664 178.428 176.600 0.273 0.000 0.989 129 E CA 1.015 57.586 56.400 0.284 0.000 0.800 129 E CB 0.114 29.976 29.700 0.270 0.000 0.746 129 E HN 0.669 nan 8.360 nan 0.000 0.452 130 E N -0.614 119.683 120.200 0.162 0.000 2.058 130 E HA -0.173 4.216 4.350 0.066 0.000 0.194 130 E C 1.846 178.518 176.600 0.120 0.000 0.997 130 E CA 1.790 58.256 56.400 0.110 0.000 0.801 130 E CB 0.080 29.820 29.700 0.067 0.000 0.746 130 E HN 0.225 nan 8.360 nan 0.000 0.450 131 T N 0.361 114.987 114.554 0.119 0.000 2.857 131 T HA -0.068 4.322 4.350 0.066 0.000 0.266 131 T C 1.781 176.612 174.700 0.218 0.000 1.048 131 T CA 0.905 63.084 62.100 0.131 0.000 1.139 131 T CB -0.143 68.771 68.868 0.077 0.000 0.874 131 T HN 0.166 nan 8.240 nan 0.000 0.455 132 R N 1.068 121.715 120.500 0.245 0.000 2.081 132 R HA -0.019 4.361 4.340 0.066 0.000 0.235 132 R C 2.545 179.001 176.300 0.259 0.000 1.131 132 R CA 1.211 57.512 56.100 0.336 0.000 0.960 132 R CB -0.142 30.463 30.300 0.508 0.000 0.856 132 R HN 0.340 nan 8.270 nan 0.000 0.436 133 K N -0.321 120.117 120.400 0.063 0.000 2.057 133 K HA -0.201 4.158 4.320 0.066 0.000 0.207 133 K C 1.988 178.545 176.600 -0.071 0.000 1.049 133 K CA 1.495 57.596 56.287 -0.309 0.000 0.931 133 K CB -0.237 32.035 32.500 -0.381 0.000 0.714 133 K HN 0.179 nan 8.250 nan 0.000 0.440 134 Y N 1.652 121.924 120.300 -0.045 0.000 2.145 134 Y HA -0.223 4.367 4.550 0.066 0.000 0.286 134 Y C 1.728 177.653 175.900 0.041 0.000 1.145 134 Y CA 1.407 59.510 58.100 0.006 0.000 1.148 134 Y CB -0.211 38.261 38.460 0.021 0.000 0.981 134 Y HN -0.056 nan 8.280 nan 0.000 0.507 135 L N -0.106 121.189 121.223 0.121 0.000 2.083 135 L HA -0.240 4.140 4.340 0.066 0.000 0.209 135 L C 2.814 179.691 176.870 0.011 0.000 1.083 135 L CA 1.173 56.032 54.840 0.032 0.000 0.752 135 L CB -0.981 41.152 42.059 0.123 0.000 0.899 135 L HN 0.385 nan 8.230 nan 0.000 0.433 136 A N 0.269 123.109 122.820 0.034 0.000 1.873 136 A HA -0.102 4.258 4.320 0.066 0.000 0.215 136 A C 2.425 180.059 177.584 0.084 0.000 1.186 136 A CA 1.665 53.734 52.037 0.052 0.000 0.616 136 A CB -1.263 17.761 19.000 0.040 0.000 0.823 136 A HN 0.425 nan 8.150 nan 0.000 0.442 137 G N -0.823 107.987 108.800 0.017 0.000 2.421 137 G HA2 -0.220 3.780 3.960 0.066 0.000 0.216 137 G HA3 -0.220 3.780 3.960 0.066 0.000 0.216 137 G C 1.541 176.457 174.900 0.026 0.000 1.171 137 G CA 1.263 46.391 45.100 0.048 0.000 0.775 137 G HN 0.325 nan 8.290 nan 0.000 0.543 138 M N 0.733 120.271 119.600 -0.103 0.000 2.108 138 M HA -0.075 4.445 4.480 0.066 0.000 0.261 138 M C 2.662 179.036 176.300 0.123 0.000 1.066 138 M CA 1.501 56.793 55.300 -0.014 0.000 1.107 138 M CB -1.488 31.035 32.600 -0.128 0.000 1.356 138 M HN 0.171 nan 8.290 nan 0.000 0.406 139 T N 0.334 114.943 114.554 0.091 0.000 2.737 139 T HA -0.089 4.300 4.350 0.066 0.000 0.265 139 T C 1.535 176.109 174.700 -0.210 0.000 1.038 139 T CA 1.188 63.234 62.100 -0.090 0.000 1.144 139 T CB -0.263 68.528 68.868 -0.129 0.000 0.866 139 T HN 0.151 nan 8.240 nan 0.000 0.434 140 F N 1.571 121.530 119.950 0.015 0.000 2.234 140 F HA 0.141 4.706 4.527 0.064 0.000 0.299 140 F C 2.539 178.332 175.800 -0.011 0.000 1.087 140 F CA 0.383 58.382 58.000 -0.002 0.000 1.340 140 F CB -0.855 38.144 39.000 -0.003 0.000 1.031 140 F HN 0.120 nan 8.300 nan 0.000 0.500 141 A N -0.396 122.515 122.820 0.152 0.000 1.933 141 A HA -0.223 4.136 4.320 0.066 0.000 0.218 141 A C 2.108 179.730 177.584 0.062 0.000 1.175 141 A CA 1.432 53.535 52.037 0.110 0.000 0.628 141 A CB -1.295 17.777 19.000 0.120 0.000 0.814 141 A HN 0.379 nan 8.150 nan 0.000 0.444 142 F N 1.796 121.620 119.950 -0.210 0.000 2.113 142 F HA -0.160 4.407 4.527 0.066 0.000 0.297 142 F C 2.768 178.442 175.800 -0.210 0.000 1.103 142 F CA 2.402 60.187 58.000 -0.359 0.000 1.248 142 F CB -0.620 37.760 39.000 -1.033 0.000 0.999 142 F HN 0.333 nan 8.300 nan 0.000 0.475 143 T N -2.901 111.549 114.554 -0.174 0.000 2.867 143 T HA -0.171 4.219 4.350 0.066 0.000 0.268 143 T C 2.287 176.951 174.700 -0.061 0.000 1.057 143 T CA 1.324 63.324 62.100 -0.167 0.000 1.136 143 T CB -0.966 67.853 68.868 -0.081 0.000 0.874 143 T HN 0.302 nan 8.240 nan 0.000 0.466 144 S N 0.496 116.188 115.700 -0.013 0.000 2.359 144 S HA -0.096 4.414 4.470 0.066 0.000 0.224 144 S C 2.062 176.626 174.600 -0.060 0.000 1.035 144 S CA 1.413 59.608 58.200 -0.010 0.000 1.018 144 S CB -0.728 62.481 63.200 0.014 0.000 0.876 144 S HN 0.425 nan 8.310 nan 0.000 0.448 145 V N 0.728 120.581 119.914 -0.102 0.000 2.427 145 V HA -0.092 4.067 4.120 0.066 0.000 0.248 145 V C 2.034 178.024 176.094 -0.174 0.000 1.051 145 V CA 1.983 64.198 62.300 -0.142 0.000 1.048 145 V CB -0.940 30.808 31.823 -0.125 0.000 0.666 145 V HN 0.685 nan 8.190 nan 0.000 0.456 146 Y N 1.507 121.580 120.300 -0.379 0.000 2.128 146 Y HA -0.285 4.305 4.550 0.065 0.000 0.284 146 Y C 2.330 178.107 175.900 -0.205 0.000 1.154 146 Y CA 2.271 60.156 58.100 -0.359 0.000 1.149 146 Y CB -0.234 37.943 38.460 -0.471 0.000 0.976 146 Y HN 0.302 nan 8.280 nan 0.000 0.505 147 D N -1.159 119.284 120.400 0.071 0.000 2.183 147 D HA -0.138 4.542 4.640 0.066 0.000 0.203 147 D C 2.410 178.682 176.300 -0.047 0.000 0.969 147 D CA 1.232 55.260 54.000 0.047 0.000 0.842 147 D CB -0.356 40.489 40.800 0.075 0.000 0.957 147 D HN 0.332 nan 8.370 nan 0.000 0.484 148 S N -0.084 115.563 115.700 -0.088 0.000 2.359 148 S HA -0.121 4.388 4.470 0.066 0.000 0.224 148 S C 2.092 176.610 174.600 -0.137 0.000 1.035 148 S CA 0.732 58.863 58.200 -0.115 0.000 1.018 148 S CB -0.263 62.844 63.200 -0.155 0.000 0.876 148 S HN 0.188 nan 8.310 nan 0.000 0.448 149 I N 1.272 121.729 120.570 -0.188 0.000 2.208 149 I HA -0.211 3.999 4.170 0.066 0.000 0.245 149 I C 2.748 178.744 176.117 -0.202 0.000 1.097 149 I CA 1.188 62.359 61.300 -0.214 0.000 1.363 149 I CB -0.319 37.510 38.000 -0.287 0.000 1.051 149 I HN 0.221 nan 8.210 nan 0.000 0.413 150 R N 0.928 121.303 120.500 -0.208 0.000 2.075 150 R HA -0.047 4.333 4.340 0.066 0.000 0.232 150 R C 2.336 178.657 176.300 0.034 0.000 1.126 150 R CA 1.482 57.505 56.100 -0.128 0.000 0.963 150 R CB -1.261 28.997 30.300 -0.069 0.000 0.858 150 R HN 0.387 nan 8.270 nan 0.000 0.435 151 A N 2.004 124.860 122.820 0.059 0.000 1.908 151 A HA -0.178 4.182 4.320 0.066 0.000 0.218 151 A C 1.792 179.438 177.584 0.102 0.000 1.181 151 A CA 1.686 53.801 52.037 0.130 0.000 0.627 151 A CB -0.447 18.571 19.000 0.030 0.000 0.818 151 A HN 0.275 nan 8.150 nan 0.000 0.445 152 N N -0.214 118.481 118.700 -0.008 0.000 2.459 152 N HA -0.087 4.693 4.740 0.066 0.000 0.181 152 N C 1.709 177.179 175.510 -0.067 0.000 1.046 152 N CA 0.955 53.984 53.050 -0.035 0.000 0.904 152 N CB -0.321 38.125 38.487 -0.068 0.000 0.964 152 N HN 0.675 nan 8.380 nan 0.000 0.444 153 Q N -0.837 118.878 119.800 -0.141 0.000 2.167 153 Q HA -0.020 4.359 4.340 0.066 0.000 0.202 153 Q C 1.053 176.864 176.000 -0.314 0.000 0.970 153 Q CA 1.016 56.651 55.803 -0.279 0.000 0.855 153 Q CB -0.052 28.419 28.738 -0.446 0.000 0.911 153 Q HN 0.346 nan 8.270 nan 0.000 0.438 154 F N -0.627 119.293 119.950 -0.049 0.000 2.262 154 F HA 0.047 4.612 4.527 0.064 0.000 0.292 154 F C 0.658 176.439 175.800 -0.031 0.000 1.081 154 F CA 0.293 58.271 58.000 -0.037 0.000 1.355 154 F CB 0.727 39.705 39.000 -0.037 0.000 1.069 154 F HN -0.276 nan 8.300 nan 0.000 0.506 155 V N 0.384 120.387 119.914 0.147 0.000 2.532 155 V HA 0.148 4.307 4.120 0.066 0.000 0.294 155 V C -0.417 175.697 176.094 0.033 0.000 1.036 155 V CA -1.415 60.929 62.300 0.074 0.000 0.876 155 V CB 1.548 33.408 31.823 0.060 0.000 1.012 155 V HN 0.021 nan 8.190 nan 0.000 0.432 156 E N 3.184 123.396 120.200 0.019 0.000 2.415 156 E HA 0.358 4.747 4.350 0.066 0.000 0.263 156 E C 1.287 177.891 176.600 0.007 0.000 0.995 156 E CA 1.150 57.556 56.400 0.009 0.000 0.915 156 E CB 0.618 30.329 29.700 0.019 0.000 0.951 156 E HN 1.152 nan 8.360 nan 0.000 0.449 157 G N 4.338 113.130 108.800 -0.012 0.000 2.155 157 G HA2 -0.307 3.693 3.960 0.066 0.000 0.257 157 G HA3 -0.307 3.693 3.960 0.066 0.000 0.257 157 G C 0.646 175.521 174.900 -0.043 0.000 0.983 157 G CA 0.401 45.481 45.100 -0.034 0.000 0.676 157 G HN 0.690 nan 8.290 nan 0.000 0.528 158 I N -0.017 120.535 120.570 -0.030 0.000 2.676 158 I HA 0.268 4.477 4.170 0.066 0.000 0.259 158 I C 1.146 177.233 176.117 -0.050 0.000 1.194 158 I CA 1.428 62.710 61.300 -0.029 0.000 1.473 158 I CB 0.141 38.136 38.000 -0.008 0.000 1.096 158 I HN 0.287 nan 8.210 nan 0.000 0.443 159 S N 0.106 115.764 115.700 -0.070 0.000 2.536 159 S HA 0.568 5.077 4.470 0.066 0.000 0.287 159 S C -1.074 173.439 174.600 -0.145 0.000 1.101 159 S CA -0.725 57.418 58.200 -0.095 0.000 0.950 159 S CB 1.664 64.814 63.200 -0.084 0.000 1.056 159 S HN 0.183 nan 8.310 nan 0.000 0.481 160 L N 3.918 125.042 121.223 -0.166 0.000 2.410 160 L HA 0.942 5.322 4.340 0.066 0.000 0.270 160 L C -0.923 175.793 176.870 -0.257 0.000 0.983 160 L CA -0.175 54.518 54.840 -0.245 0.000 0.822 160 L CB 1.634 43.573 42.059 -0.199 0.000 1.285 160 L HN 0.889 nan 8.230 nan 0.000 0.409 161 A N 3.865 126.437 122.820 -0.413 0.000 2.547 161 A HA 0.856 5.216 4.320 0.066 0.000 0.297 161 A C -1.894 175.404 177.584 -0.476 0.000 1.056 161 A CA -0.322 51.530 52.037 -0.308 0.000 0.688 161 A CB 1.227 20.110 19.000 -0.195 0.000 1.282 161 A HN 0.534 nan 8.150 nan 0.000 0.400 162 F N 0.395 120.333 119.950 -0.019 0.000 2.631 162 F HA 0.554 5.109 4.527 0.046 0.000 0.308 162 F C 0.067 175.953 175.800 0.144 0.000 1.097 162 F CA -0.521 57.522 58.000 0.071 0.000 0.952 162 F CB 2.423 41.505 39.000 0.137 0.000 1.307 162 F HN 0.615 nan 8.300 nan 0.000 0.450 163 K N 1.825 122.465 120.400 0.400 0.000 2.110 163 K HA 0.462 4.821 4.320 0.066 0.000 0.263 163 K C -0.107 176.703 176.600 0.350 0.000 0.975 163 K CA -0.753 55.734 56.287 0.334 0.000 0.895 163 K CB 1.248 33.889 32.500 0.235 0.000 1.060 163 K HN 0.756 nan 8.250 nan 0.000 0.448 164 R N 2.345 123.014 120.500 0.281 0.000 2.570 164 R HA -0.056 4.323 4.340 0.066 0.000 0.277 164 R C -0.706 175.585 176.300 -0.014 0.000 1.039 164 R CA 0.185 56.265 56.100 -0.034 0.000 1.065 164 R CB 0.576 30.841 30.300 -0.058 0.000 0.964 164 R HN 0.579 nan 8.270 nan 0.000 0.428 165 E N 2.060 122.198 120.200 -0.104 0.000 2.212 165 E HA 0.128 4.518 4.350 0.066 0.000 0.268 165 E C -1.609 174.948 176.600 -0.072 0.000 0.902 165 E CA -0.710 55.658 56.400 -0.053 0.000 0.779 165 E CB 1.465 31.125 29.700 -0.067 0.000 1.172 165 E HN 0.415 nan 8.360 nan 0.000 0.409 166 D N 3.812 124.191 120.400 -0.035 0.000 2.347 166 D HA 0.165 4.844 4.640 0.066 0.000 0.235 166 D C -0.313 175.963 176.300 -0.041 0.000 1.149 166 D CA -0.197 53.780 54.000 -0.039 0.000 0.850 166 D CB 0.818 41.610 40.800 -0.014 0.000 1.061 166 D HN 0.356 nan 8.370 nan 0.000 0.487 167 L N 2.959 124.153 121.223 -0.048 0.000 2.857 167 L HA 0.186 4.566 4.340 0.066 0.000 0.249 167 L C 0.940 177.792 176.870 -0.029 0.000 1.172 167 L CA 0.191 55.016 54.840 -0.025 0.000 0.980 167 L CB -0.395 41.661 42.059 -0.005 0.000 1.299 167 L HN 0.512 nan 8.230 nan 0.000 0.535 168 Q N -0.402 119.371 119.800 -0.045 0.000 2.480 168 Q HA -0.224 4.156 4.340 0.066 0.000 0.265 168 Q C -0.152 175.801 176.000 -0.078 0.000 1.072 168 Q CA 0.404 56.175 55.803 -0.054 0.000 1.018 168 Q CB -1.901 26.814 28.738 -0.037 0.000 1.433 168 Q HN 0.395 nan 8.270 nan 0.000 0.513 169 L N 0.144 121.310 121.223 -0.095 0.000 2.456 169 L HA 0.083 4.462 4.340 0.066 0.000 0.272 169 L C 1.747 178.512 176.870 -0.175 0.000 1.189 169 L CA 0.279 55.035 54.840 -0.139 0.000 0.846 169 L CB 0.326 42.318 42.059 -0.110 0.000 1.111 169 L HN 0.177 nan 8.230 nan 0.000 0.475 170 R N 2.138 122.480 120.500 -0.264 0.000 2.210 170 R HA 0.070 4.450 4.340 0.066 0.000 0.203 170 R C -0.801 175.446 176.300 -0.088 0.000 1.010 170 R CA 0.580 56.569 56.100 -0.186 0.000 1.008 170 R CB 0.306 30.500 30.300 -0.177 0.000 0.923 170 R HN 0.670 nan 8.270 nan 0.000 0.469 171 Y N -5.014 115.230 120.300 -0.093 0.000 2.852 171 Y HA 0.505 5.093 4.550 0.063 0.000 0.350 171 Y C 0.120 175.908 175.900 -0.186 0.000 1.272 171 Y CA -1.203 56.809 58.100 -0.147 0.000 1.086 171 Y CB 0.063 38.451 38.460 -0.120 0.000 1.408 171 Y HN -0.127 nan 8.280 nan 0.000 0.447 172 G N 0.025 108.799 108.800 -0.043 0.000 3.372 172 G HA2 0.161 4.161 3.960 0.066 0.000 0.178 172 G HA3 0.161 4.161 3.960 0.066 0.000 0.178 172 G C 0.490 175.163 174.900 -0.378 0.000 1.817 172 G CA 0.367 45.172 45.100 -0.492 0.000 0.996 172 G HN 0.864 nan 8.290 nan 0.000 0.559 173 E N -0.286 119.577 120.200 -0.562 0.000 2.152 173 E HA -0.021 4.369 4.350 0.066 0.000 0.192 173 E C 0.073 176.703 176.600 0.051 0.000 0.983 173 E CA 0.525 56.861 56.400 -0.107 0.000 0.818 173 E CB 0.088 29.757 29.700 -0.053 0.000 0.758 173 E HN 0.324 nan 8.360 nan 0.000 0.467 174 N N -1.238 117.405 118.700 -0.094 0.000 2.357 174 N HA 0.147 4.927 4.740 0.066 0.000 0.284 174 N C -2.421 172.805 175.510 -0.472 0.000 1.236 174 N CA -1.392 51.543 53.050 -0.192 0.000 0.774 174 N CB 1.719 40.149 38.487 -0.096 0.000 1.534 174 N HN -0.224 nan 8.380 nan 0.000 0.478 175 P HA -0.143 nan 4.420 nan 0.000 0.219 175 P C 0.896 178.004 177.300 -0.320 0.000 1.146 175 P CA 1.404 63.965 63.100 -0.898 0.000 0.808 175 P CB -0.084 31.233 31.700 -0.639 0.000 0.779 176 H N -1.761 117.185 119.070 -0.206 0.000 2.539 176 H HA 0.264 4.861 4.556 0.070 0.000 0.267 176 H C -0.114 175.175 175.328 -0.064 0.000 0.982 176 H CA 0.095 56.080 56.048 -0.104 0.000 1.146 176 H CB -0.150 29.562 29.762 -0.082 0.000 1.382 176 H HN 0.155 nan 8.280 nan 0.000 0.577 177 E N 1.699 121.611 120.200 -0.480 0.000 2.183 177 E HA 0.324 4.713 4.350 0.066 0.000 0.271 177 E C -0.526 175.971 176.600 -0.172 0.000 0.919 177 E CA -0.849 55.354 56.400 -0.328 0.000 0.781 177 E CB 2.223 31.669 29.700 -0.424 0.000 1.140 177 E HN 0.204 nan 8.360 nan 0.000 0.402 178 K N 1.151 121.479 120.400 -0.120 0.000 2.185 178 K HA 0.533 4.893 4.320 0.066 0.000 0.271 178 K C -0.559 175.873 176.600 -0.280 0.000 1.013 178 K CA -0.449 55.723 56.287 -0.192 0.000 0.943 178 K CB 1.212 33.600 32.500 -0.187 0.000 0.998 178 K HN 0.461 nan 8.250 nan 0.000 0.468 179 A N 2.548 125.102 122.820 -0.443 0.000 2.337 179 A HA 0.726 5.086 4.320 0.066 0.000 0.329 179 A C -1.259 175.964 177.584 -0.601 0.000 1.146 179 A CA -0.657 51.171 52.037 -0.349 0.000 0.800 179 A CB 0.369 19.247 19.000 -0.202 0.000 1.220 179 A HN 0.565 nan 8.150 nan 0.000 0.472 180 F N 1.387 121.325 119.950 -0.020 0.000 2.536 180 F HA 0.485 5.046 4.527 0.058 0.000 0.322 180 F C -0.235 175.455 175.800 -0.184 0.000 1.144 180 F CA -0.661 57.264 58.000 -0.124 0.000 0.924 180 F CB 2.368 41.365 39.000 -0.004 0.000 1.181 180 F HN 0.287 nan 8.300 nan 0.000 0.438 181 V N 3.827 123.620 119.914 -0.202 0.000 2.398 181 V HA 0.380 4.539 4.120 0.066 0.000 0.286 181 V C -1.060 174.758 176.094 -0.459 0.000 1.026 181 V CA -0.962 61.217 62.300 -0.202 0.000 0.868 181 V CB 1.308 33.063 31.823 -0.112 0.000 0.982 181 V HN 0.520 nan 8.190 nan 0.000 0.443 182 Y N 2.362 122.587 120.300 -0.125 0.000 2.328 182 Y HA 0.716 5.296 4.550 0.050 0.000 0.336 182 Y C 0.700 176.289 175.900 -0.519 0.000 0.960 182 Y CA 0.054 58.017 58.100 -0.229 0.000 1.134 182 Y CB 1.889 40.212 38.460 -0.228 0.000 1.166 182 Y HN 0.986 nan 8.280 nan 0.000 0.464 183 G N 0.917 109.695 108.800 -0.037 0.000 2.721 183 G HA2 -0.122 3.877 3.960 0.066 0.000 0.686 183 G HA3 -0.122 3.877 3.960 0.066 0.000 0.686 183 G C -0.959 173.926 174.900 -0.025 0.000 1.236 183 G CA -0.910 44.233 45.100 0.071 0.000 0.786 183 G HN 0.516 nan 8.290 nan 0.000 0.616 184 K N 2.886 123.301 120.400 0.025 0.000 2.383 184 K HA 0.518 4.878 4.320 0.066 0.000 0.286 184 K C -0.891 175.621 176.600 -0.146 0.000 1.051 184 K CA -0.367 55.884 56.287 -0.061 0.000 0.974 184 K CB 0.400 32.894 32.500 -0.011 0.000 0.968 184 K HN 0.762 nan 8.250 nan 0.000 0.475 185 P HA 0.298 nan 4.420 nan 0.000 0.278 185 P C -0.851 176.156 177.300 -0.488 0.000 1.238 185 P CA -0.459 62.353 63.100 -0.480 0.000 0.794 185 P CB 1.407 32.593 31.700 -0.857 0.000 0.955 186 A N 3.314 125.929 122.820 -0.341 0.000 3.135 186 A HA 0.490 4.849 4.320 0.066 0.000 0.253 186 A C -0.235 177.304 177.584 -0.074 0.000 1.638 186 A CA -0.412 51.535 52.037 -0.150 0.000 1.295 186 A CB -1.581 17.431 19.000 0.019 0.000 1.106 186 A HN 0.509 nan 8.150 nan 0.000 0.648 187 F N -2.515 117.382 119.950 -0.089 0.000 2.668 187 F HA 0.753 5.315 4.527 0.058 0.000 0.309 187 F C -0.880 174.876 175.800 -0.073 0.000 1.117 187 F CA -1.659 56.282 58.000 -0.098 0.000 0.951 187 F CB 0.919 39.832 39.000 -0.144 0.000 1.323 187 F HN 0.101 nan 8.300 nan 0.000 0.451 188 E N 2.322 122.691 120.200 0.281 0.000 2.199 188 E HA 0.545 4.935 4.350 0.066 0.000 0.269 188 E C -1.131 175.565 176.600 0.159 0.000 0.899 188 E CA -1.008 55.499 56.400 0.179 0.000 0.772 188 E CB 2.657 32.397 29.700 0.067 0.000 1.155 188 E HN 0.404 nan 8.360 nan 0.000 0.408 189 I N 3.658 124.301 120.570 0.121 0.000 2.336 189 I HA 0.252 4.462 4.170 0.066 0.000 0.292 189 I C -0.347 175.740 176.117 -0.049 0.000 0.991 189 I CA -0.583 60.714 61.300 -0.006 0.000 1.227 189 I CB 0.730 38.739 38.000 0.015 0.000 1.366 189 I HN 0.443 nan 8.210 nan 0.000 0.466 190 L N 7.087 128.230 121.223 -0.133 0.000 2.324 190 L HA 0.536 4.916 4.340 0.066 0.000 0.274 190 L C -0.743 176.088 176.870 -0.065 0.000 1.012 190 L CA -0.445 54.311 54.840 -0.139 0.000 0.859 190 L CB 0.515 42.417 42.059 -0.262 0.000 1.224 190 L HN 0.621 nan 8.230 nan 0.000 0.429 191 H N 1.066 120.053 119.070 -0.137 0.000 3.069 191 H HA 0.188 4.784 4.556 0.066 0.000 0.294 191 H C -1.468 173.812 175.328 -0.081 0.000 1.144 191 H CA -0.418 55.559 56.048 -0.118 0.000 1.579 191 H CB 1.336 31.021 29.762 -0.128 0.000 2.174 191 H HN 0.461 nan 8.280 nan 0.000 0.456 192 E N 3.488 123.374 120.200 -0.523 0.000 2.229 192 E HA 0.492 4.882 4.350 0.066 0.000 0.283 192 E C 0.848 177.145 176.600 -0.506 0.000 1.030 192 E CA 0.718 56.889 56.400 -0.381 0.000 0.836 192 E CB 1.579 31.125 29.700 -0.257 0.000 1.068 192 E HN 0.978 nan 8.360 nan 0.000 0.401 193 G N 3.975 112.648 108.800 -0.211 0.000 2.460 193 G HA2 -0.210 3.790 3.960 0.066 0.000 0.208 193 G HA3 -0.210 3.790 3.960 0.066 0.000 0.208 193 G C -0.211 174.717 174.900 0.046 0.000 1.185 193 G CA -0.293 44.757 45.100 -0.083 0.000 1.262 193 G HN 0.478 nan 8.290 nan 0.000 0.522 194 K N 1.273 121.766 120.400 0.156 0.000 2.436 194 K HA 0.471 4.831 4.320 0.066 0.000 0.275 194 K C 0.375 177.046 176.600 0.118 0.000 0.999 194 K CA 0.803 57.161 56.287 0.119 0.000 0.980 194 K CB 0.542 33.102 32.500 0.100 0.000 0.919 194 K HN 0.587 nan 8.250 nan 0.000 0.484 195 T N 3.049 117.618 114.554 0.025 0.000 2.862 195 T HA 0.311 4.701 4.350 0.066 0.000 0.276 195 T C -0.030 174.633 174.700 -0.062 0.000 0.974 195 T CA -0.890 61.206 62.100 -0.007 0.000 0.966 195 T CB 0.489 69.344 68.868 -0.020 0.000 1.072 195 T HN 0.578 nan 8.240 nan 0.000 0.538 196 I N 2.762 123.283 120.570 -0.080 0.000 2.441 196 I HA 0.338 4.547 4.170 0.066 0.000 0.287 196 I C 0.665 176.720 176.117 -0.102 0.000 1.049 196 I CA -0.265 60.958 61.300 -0.128 0.000 1.381 196 I CB 0.998 38.875 38.000 -0.205 0.000 1.409 196 I HN 0.789 nan 8.210 nan 0.000 0.523 197 S N 6.005 121.641 115.700 -0.107 0.000 2.632 197 S HA 0.136 4.645 4.470 0.066 0.000 0.267 197 S C 0.950 175.532 174.600 -0.029 0.000 1.276 197 S CA -0.433 57.714 58.200 -0.087 0.000 0.998 197 S CB 0.907 64.065 63.200 -0.071 0.000 0.953 197 S HN 0.709 nan 8.310 nan 0.000 0.547 198 F N 2.223 122.099 119.950 -0.123 0.000 2.063 198 F HA -0.222 4.330 4.527 0.043 0.000 0.298 198 F C 2.013 177.794 175.800 -0.030 0.000 1.109 198 F CA 2.393 60.357 58.000 -0.061 0.000 1.212 198 F CB -0.613 38.361 39.000 -0.042 0.000 0.973 198 F HN 0.591 nan 8.300 nan 0.000 0.480 199 N N 0.689 119.473 118.700 0.140 0.000 2.188 199 N HA -0.179 4.601 4.740 0.066 0.000 0.184 199 N C 1.479 176.935 175.510 -0.090 0.000 1.018 199 N CA 1.651 54.727 53.050 0.043 0.000 0.858 199 N CB -0.934 37.648 38.487 0.158 0.000 0.989 199 N HN 0.538 nan 8.380 nan 0.000 0.426 200 N N 0.650 119.293 118.700 -0.095 0.000 2.104 200 N HA -0.055 4.725 4.740 0.066 0.000 0.190 200 N C 1.746 177.141 175.510 -0.192 0.000 1.024 200 N CA 0.739 53.701 53.050 -0.146 0.000 0.853 200 N CB -0.079 38.311 38.487 -0.162 0.000 1.008 200 N HN 0.181 nan 8.380 nan 0.000 0.424 201 I N 1.114 121.554 120.570 -0.218 0.000 2.179 201 I HA -0.261 3.949 4.170 0.066 0.000 0.242 201 I C 1.993 177.996 176.117 -0.191 0.000 1.088 201 I CA 1.029 62.188 61.300 -0.235 0.000 1.357 201 I CB -0.205 37.684 38.000 -0.186 0.000 1.051 201 I HN 0.164 nan 8.210 nan 0.000 0.409 202 L N -0.121 120.962 121.223 -0.234 0.000 2.093 202 L HA -0.198 4.181 4.340 0.066 0.000 0.208 202 L C 2.171 178.991 176.870 -0.083 0.000 1.085 202 L CA 1.111 55.851 54.840 -0.166 0.000 0.755 202 L CB -0.806 41.119 42.059 -0.222 0.000 0.904 202 L HN 0.275 nan 8.230 nan 0.000 0.435 203 D N 0.640 120.983 120.400 -0.094 0.000 2.092 203 D HA -0.175 4.505 4.640 0.066 0.000 0.193 203 D C 2.234 178.509 176.300 -0.043 0.000 0.994 203 D CA 1.701 55.659 54.000 -0.069 0.000 0.828 203 D CB 0.038 40.776 40.800 -0.103 0.000 0.963 203 D HN 0.288 nan 8.370 nan 0.000 0.450 204 A N 0.828 123.602 122.820 -0.077 0.000 1.972 204 A HA -0.218 4.142 4.320 0.066 0.000 0.219 204 A C 2.092 179.717 177.584 0.068 0.000 1.169 204 A CA 2.021 54.027 52.037 -0.052 0.000 0.635 204 A CB -0.494 18.406 19.000 -0.167 0.000 0.810 204 A HN 0.213 nan 8.150 nan 0.000 0.446 205 E N 0.685 120.927 120.200 0.070 0.000 2.051 205 E HA -0.225 4.165 4.350 0.066 0.000 0.192 205 E C 1.896 178.638 176.600 0.236 0.000 0.991 205 E CA 1.866 58.383 56.400 0.195 0.000 0.799 205 E CB -0.363 29.415 29.700 0.130 0.000 0.748 205 E HN 0.527 nan 8.360 nan 0.000 0.449 206 N N -0.075 118.703 118.700 0.130 0.000 2.142 206 N HA -0.057 4.722 4.740 0.066 0.000 0.186 206 N C 1.601 177.199 175.510 0.147 0.000 1.023 206 N CA 1.702 54.822 53.050 0.116 0.000 0.852 206 N CB -0.589 37.924 38.487 0.043 0.000 0.998 206 N HN 0.283 nan 8.380 nan 0.000 0.424 207 A N 0.493 123.386 122.820 0.121 0.000 1.892 207 A HA -0.193 4.167 4.320 0.066 0.000 0.218 207 A C 2.238 179.941 177.584 0.198 0.000 1.188 207 A CA 1.460 53.567 52.037 0.117 0.000 0.631 207 A CB -1.413 17.632 19.000 0.075 0.000 0.822 207 A HN 0.703 nan 8.150 nan 0.000 0.447 208 W N -0.783 120.544 121.300 0.045 0.000 2.381 208 W HA -0.195 4.500 4.660 0.059 0.000 0.301 208 W C 1.951 178.502 176.519 0.052 0.000 1.205 208 W CA 1.383 58.754 57.345 0.043 0.000 1.285 208 W CB -0.319 29.196 29.460 0.092 0.000 1.133 208 W HN 0.395 nan 8.180 nan 0.000 0.521 209 F N 1.538 121.459 119.950 -0.048 0.000 2.095 209 F HA -0.308 4.264 4.527 0.074 0.000 0.298 209 F C 2.532 178.175 175.800 -0.261 0.000 1.104 209 F CA 2.730 60.604 58.000 -0.209 0.000 1.232 209 F CB -0.672 38.286 39.000 -0.069 0.000 0.987 209 F HN -0.235 nan 8.300 nan 0.000 0.475 210 M N -0.330 119.308 119.600 0.064 0.000 2.132 210 M HA -0.157 4.362 4.480 0.066 0.000 0.263 210 M C 2.445 178.632 176.300 -0.188 0.000 1.065 210 M CA 1.687 56.966 55.300 -0.034 0.000 1.122 210 M CB -0.742 31.872 32.600 0.022 0.000 1.365 210 M HN 0.289 nan 8.290 nan 0.000 0.411 211 A N 0.263 122.970 122.820 -0.188 0.000 1.930 211 A HA -0.174 4.186 4.320 0.066 0.000 0.217 211 A C 2.152 179.497 177.584 -0.398 0.000 1.175 211 A CA 1.715 53.629 52.037 -0.206 0.000 0.627 211 A CB -0.626 18.324 19.000 -0.083 0.000 0.815 211 A HN 0.438 nan 8.150 nan 0.000 0.443 212 K N -0.425 119.525 120.400 -0.750 0.000 2.063 212 K HA -0.146 4.214 4.320 0.066 0.000 0.208 212 K C 0.326 176.583 176.600 -0.571 0.000 1.048 212 K CA 1.595 57.309 56.287 -0.955 0.000 0.928 212 K CB -0.099 31.551 32.500 -1.417 0.000 0.713 212 K HN 0.407 nan 8.250 nan 0.000 0.442 213 N N 0.913 119.295 118.700 -0.530 0.000 2.328 213 N HA 0.117 4.897 4.740 0.066 0.000 0.247 213 N C -0.522 174.802 175.510 -0.310 0.000 1.165 213 N CA -0.073 52.736 53.050 -0.401 0.000 0.873 213 N CB 0.410 38.625 38.487 -0.453 0.000 1.125 213 N HN 0.117 nan 8.380 nan 0.000 0.513 214 L N 1.947 123.026 121.223 -0.240 0.000 2.506 214 L HA 0.023 4.403 4.340 0.066 0.000 0.281 214 L C -0.622 176.183 176.870 -0.109 0.000 1.228 214 L CA -0.698 54.066 54.840 -0.128 0.000 0.850 214 L CB 0.342 42.382 42.059 -0.032 0.000 1.110 214 L HN -0.045 nan 8.230 nan 0.000 0.496 215 P HA -0.072 nan 4.420 nan 0.000 0.234 215 P C -0.276 176.988 177.300 -0.060 0.000 1.167 215 P CA 1.068 64.124 63.100 -0.073 0.000 0.763 215 P CB 0.216 31.886 31.700 -0.051 0.000 0.835 216 R N -2.849 117.621 120.500 -0.049 0.000 2.907 216 R HA 0.436 4.816 4.340 0.066 0.000 0.266 216 R C -0.428 175.864 176.300 -0.013 0.000 1.031 216 R CA -1.244 54.831 56.100 -0.043 0.000 0.904 216 R CB -0.165 30.100 30.300 -0.059 0.000 1.358 216 R HN -0.224 nan 8.270 nan 0.000 0.438 217 M N 1.143 120.744 119.600 0.002 0.000 2.274 217 M HA 0.157 4.676 4.480 0.066 0.000 0.377 217 M C -0.265 176.098 176.300 0.104 0.000 1.428 217 M CA 1.819 57.168 55.300 0.081 0.000 0.907 217 M CB 0.191 32.765 32.600 -0.043 0.000 1.974 217 M HN 0.768 nan 8.290 nan 0.000 0.479 218 G N 2.946 111.886 108.800 0.234 0.000 2.623 218 G HA2 0.823 4.823 3.960 0.066 0.000 0.290 218 G HA3 0.823 4.823 3.960 0.066 0.000 0.290 218 G C -2.387 172.612 174.900 0.164 0.000 1.437 218 G CA -0.256 44.939 45.100 0.159 0.000 0.798 218 G HN 0.984 nan 8.290 nan 0.000 0.488 219 A N -0.638 122.255 122.820 0.122 0.000 2.520 219 A HA 0.838 5.197 4.320 0.066 0.000 0.298 219 A C -1.365 176.267 177.584 0.081 0.000 1.051 219 A CA -0.584 51.494 52.037 0.068 0.000 0.690 219 A CB 2.045 21.101 19.000 0.094 0.000 1.281 219 A HN 1.564 nan 8.150 nan 0.000 0.402 220 V N 1.653 121.595 119.914 0.046 0.000 2.638 220 V HA 0.560 4.720 4.120 0.066 0.000 0.306 220 V C -0.576 175.534 176.094 0.027 0.000 1.052 220 V CA -0.625 61.703 62.300 0.047 0.000 0.885 220 V CB 1.772 33.614 31.823 0.033 0.000 0.999 220 V HN 0.738 nan 8.190 nan 0.000 0.424 221 V N 5.003 124.932 119.914 0.026 0.000 2.417 221 V HA 0.575 4.734 4.120 0.066 0.000 0.291 221 V C -0.192 175.905 176.094 0.005 0.000 1.024 221 V CA -0.568 61.737 62.300 0.007 0.000 0.861 221 V CB 1.856 33.685 31.823 0.011 0.000 0.985 221 V HN 0.606 nan 8.190 nan 0.000 0.436 222 V N 5.060 124.967 119.914 -0.012 0.000 2.628 222 V HA 0.659 4.819 4.120 0.066 0.000 0.306 222 V C -0.272 175.799 176.094 -0.039 0.000 1.045 222 V CA -0.779 61.512 62.300 -0.014 0.000 0.905 222 V CB 2.191 34.007 31.823 -0.012 0.000 0.997 222 V HN 0.732 nan 8.190 nan 0.000 0.436 223 K N 2.798 123.185 120.400 -0.021 0.000 2.507 223 K HA 0.438 4.798 4.320 0.066 0.000 0.251 223 K C -0.357 176.234 176.600 -0.015 0.000 0.943 223 K CA -0.679 55.570 56.287 -0.063 0.000 0.794 223 K CB 1.228 33.763 32.500 0.058 0.000 1.188 223 K HN 0.836 nan 8.250 nan 0.000 0.428 224 H N 2.601 121.686 119.070 0.026 0.000 2.713 224 H HA -0.170 4.424 4.556 0.064 0.000 0.311 224 H C -0.302 175.040 175.328 0.023 0.000 1.175 224 H CA 1.109 57.176 56.048 0.032 0.000 1.143 224 H CB -1.140 28.646 29.762 0.040 0.000 1.434 224 H HN 0.791 nan 8.280 nan 0.000 0.418 225 Q N -2.154 117.665 119.800 0.033 0.000 2.481 225 Q HA -0.181 4.198 4.340 0.066 0.000 0.258 225 Q C -0.179 175.838 176.000 0.029 0.000 0.961 225 Q CA 1.319 57.138 55.803 0.026 0.000 1.121 225 Q CB -0.970 27.789 28.738 0.036 0.000 1.503 225 Q HN 0.459 nan 8.270 nan 0.000 0.544 226 S N -0.074 115.647 115.700 0.035 0.000 2.549 226 S HA 0.602 5.112 4.470 0.066 0.000 0.280 226 S C -2.597 172.012 174.600 0.015 0.000 1.109 226 S CA -1.591 56.620 58.200 0.020 0.000 0.905 226 S CB 1.665 64.881 63.200 0.027 0.000 1.081 226 S HN -0.016 nan 8.310 nan 0.000 0.477 227 P HA 0.174 nan 4.420 nan 0.000 0.271 227 P C 0.724 178.029 177.300 0.009 0.000 1.216 227 P CA -0.270 62.830 63.100 0.000 0.000 0.771 227 P CB 0.198 31.886 31.700 -0.021 0.000 0.864 228 C N 1.678 120.990 119.300 0.019 0.000 2.865 228 C HA 0.627 5.127 4.460 0.066 0.000 0.280 228 C C 0.923 175.931 174.990 0.029 0.000 1.255 228 C CA 0.201 59.235 59.018 0.027 0.000 1.705 228 C CB -0.608 27.157 27.740 0.042 0.000 2.080 228 C HN 0.639 nan 8.230 nan 0.000 0.591 229 G N -0.248 108.571 108.800 0.033 0.000 2.667 229 G HA2 0.748 4.748 3.960 0.066 0.000 0.294 229 G HA3 0.748 4.748 3.960 0.066 0.000 0.294 229 G C -1.573 173.370 174.900 0.073 0.000 1.467 229 G CA 0.214 45.346 45.100 0.053 0.000 0.852 229 G HN 1.212 nan 8.290 nan 0.000 0.521 230 A N -0.614 122.287 122.820 0.134 0.000 2.604 230 A HA 1.088 5.447 4.320 0.066 0.000 0.295 230 A C -0.586 177.214 177.584 0.361 0.000 1.067 230 A CA 0.104 52.273 52.037 0.220 0.000 0.683 230 A CB 1.463 20.574 19.000 0.185 0.000 1.281 230 A HN 2.574 nan 8.150 nan 0.000 0.407 231 A N 0.576 123.555 122.820 0.265 0.000 2.594 231 A HA 0.836 5.196 4.320 0.066 0.000 0.295 231 A C -0.760 176.741 177.584 -0.140 0.000 1.071 231 A CA -0.143 51.900 52.037 0.009 0.000 0.685 231 A CB 0.830 19.830 19.000 0.001 0.000 1.285 231 A HN 2.015 nan 8.150 nan 0.000 0.405 232 I N -1.210 119.081 120.570 -0.465 0.000 2.846 232 I HA 1.025 5.235 4.170 0.066 0.000 0.307 232 I C 0.294 176.274 176.117 -0.229 0.000 1.053 232 I CA -0.625 60.493 61.300 -0.304 0.000 1.050 232 I CB 2.264 40.028 38.000 -0.393 0.000 1.239 232 I HN 1.261 nan 8.210 nan 0.000 0.439 233 G N 2.613 111.324 108.800 -0.148 0.000 2.356 233 G HA2 0.241 4.240 3.960 0.066 0.000 0.281 233 G HA3 0.241 4.240 3.960 0.066 0.000 0.281 233 G C -0.683 174.148 174.900 -0.116 0.000 1.246 233 G CA -0.295 44.727 45.100 -0.129 0.000 0.889 233 G HN 0.689 nan 8.290 nan 0.000 0.486 234 E N -0.612 119.520 120.200 -0.113 0.000 2.539 234 E HA 0.170 4.559 4.350 0.066 0.000 0.215 234 E C -0.737 175.777 176.600 -0.143 0.000 0.965 234 E CA -0.149 56.180 56.400 -0.118 0.000 1.019 234 E CB 1.620 31.265 29.700 -0.092 0.000 1.059 234 E HN 0.290 nan 8.360 nan 0.000 0.496 235 D N 1.212 121.524 120.400 -0.146 0.000 2.549 235 D HA 0.145 4.825 4.640 0.066 0.000 0.251 235 D C 0.468 176.651 176.300 -0.195 0.000 1.153 235 D CA -0.279 53.629 54.000 -0.154 0.000 0.861 235 D CB 1.476 42.217 40.800 -0.099 0.000 1.207 235 D HN -0.203 nan 8.370 nan 0.000 0.543 236 K N 1.574 121.790 120.400 -0.306 0.000 2.063 236 K HA -0.079 4.281 4.320 0.066 0.000 0.208 236 K C 1.875 178.406 176.600 -0.116 0.000 1.048 236 K CA 1.014 57.041 56.287 -0.433 0.000 0.928 236 K CB 0.240 32.358 32.500 -0.637 0.000 0.713 236 K HN 0.252 nan 8.250 nan 0.000 0.442 237 V N 1.353 121.222 119.914 -0.074 0.000 2.343 237 V HA -0.229 3.931 4.120 0.066 0.000 0.247 237 V C 2.290 178.385 176.094 0.002 0.000 1.051 237 V CA 1.957 64.252 62.300 -0.007 0.000 1.036 237 V CB -0.378 31.438 31.823 -0.011 0.000 0.654 237 V HN 0.328 nan 8.190 nan 0.000 0.451 238 E N 0.396 120.581 120.200 -0.025 0.000 2.072 238 E HA -0.163 4.226 4.350 0.066 0.000 0.191 238 E C 1.943 178.539 176.600 -0.006 0.000 0.985 238 E CA 1.389 57.778 56.400 -0.018 0.000 0.801 238 E CB -0.351 29.327 29.700 -0.037 0.000 0.750 238 E HN 0.591 nan 8.360 nan 0.000 0.452 239 I N -0.491 120.074 120.570 -0.009 0.000 2.163 239 I HA -0.277 3.933 4.170 0.066 0.000 0.243 239 I C 2.203 178.363 176.117 0.073 0.000 1.085 239 I CA 0.902 62.217 61.300 0.025 0.000 1.347 239 I CB -0.222 37.809 38.000 0.051 0.000 1.044 239 I HN 0.041 nan 8.210 nan 0.000 0.408 240 V N 0.727 120.706 119.914 0.108 0.000 2.358 240 V HA -0.303 3.856 4.120 0.066 0.000 0.246 240 V C 2.502 178.634 176.094 0.063 0.000 1.047 240 V CA 1.879 64.242 62.300 0.104 0.000 1.035 240 V CB -0.683 31.217 31.823 0.128 0.000 0.658 240 V HN 0.404 nan 8.190 nan 0.000 0.452 241 K N 0.289 120.718 120.400 0.049 0.000 2.020 241 K HA -0.258 4.102 4.320 0.066 0.000 0.212 241 K C 2.271 178.893 176.600 0.037 0.000 1.050 241 K CA 1.893 58.202 56.287 0.037 0.000 0.929 241 K CB -0.158 32.358 32.500 0.026 0.000 0.714 241 K HN 0.383 nan 8.250 nan 0.000 0.443 242 K N -0.195 120.224 120.400 0.031 0.000 2.057 242 K HA -0.125 4.235 4.320 0.066 0.000 0.207 242 K C 2.166 178.795 176.600 0.048 0.000 1.049 242 K CA 1.243 57.549 56.287 0.031 0.000 0.931 242 K CB -0.152 32.357 32.500 0.014 0.000 0.714 242 K HN 0.229 nan 8.250 nan 0.000 0.440 243 A N 1.379 124.234 122.820 0.057 0.000 1.902 243 A HA -0.141 4.219 4.320 0.066 0.000 0.217 243 A C 2.101 179.720 177.584 0.057 0.000 1.181 243 A CA 1.268 53.347 52.037 0.071 0.000 0.623 243 A CB -0.527 18.520 19.000 0.078 0.000 0.818 243 A HN 0.173 nan 8.150 nan 0.000 0.443 244 I N -0.553 120.046 120.570 0.049 0.000 2.252 244 I HA -0.220 3.990 4.170 0.066 0.000 0.245 244 I C 2.303 178.450 176.117 0.051 0.000 1.102 244 I CA 1.472 62.799 61.300 0.045 0.000 1.385 244 I CB -0.322 37.702 38.000 0.040 0.000 1.064 244 I HN 0.410 nan 8.210 nan 0.000 0.414 245 E N 0.742 120.970 120.200 0.048 0.000 2.358 245 E HA -0.055 4.335 4.350 0.066 0.000 0.195 245 E C 2.240 178.866 176.600 0.044 0.000 1.010 245 E CA 0.666 57.094 56.400 0.046 0.000 0.856 245 E CB 0.015 29.739 29.700 0.039 0.000 0.795 245 E HN 0.465 nan 8.360 nan 0.000 0.504 246 A N 1.779 124.627 122.820 0.048 0.000 1.892 246 A HA -0.184 4.176 4.320 0.066 0.000 0.218 246 A C 1.425 179.034 177.584 0.041 0.000 1.188 246 A CA 1.485 53.551 52.037 0.049 0.000 0.631 246 A CB -0.021 19.017 19.000 0.063 0.000 0.822 246 A HN 0.106 nan 8.150 nan 0.000 0.447 247 D N -1.418 119.008 120.400 0.043 0.000 2.434 247 D HA 0.305 4.984 4.640 0.066 0.000 0.275 247 D C 0.100 176.431 176.300 0.052 0.000 1.172 247 D CA -0.338 53.685 54.000 0.039 0.000 0.916 247 D CB 0.613 41.434 40.800 0.036 0.000 1.041 247 D HN 0.213 nan 8.370 nan 0.000 0.501 248 D N 1.941 122.371 120.400 0.050 0.000 2.144 248 D HA -0.181 4.499 4.640 0.066 0.000 0.200 248 D C 1.876 178.225 176.300 0.082 0.000 0.978 248 D CA 1.956 55.995 54.000 0.064 0.000 0.833 248 D CB 0.513 41.346 40.800 0.054 0.000 0.961 248 D HN 0.472 nan 8.370 nan 0.000 0.470 249 E N -0.162 120.076 120.200 0.064 0.000 2.051 249 E HA -0.155 4.235 4.350 0.066 0.000 0.192 249 E C 2.146 178.809 176.600 0.106 0.000 0.991 249 E CA 1.686 58.126 56.400 0.066 0.000 0.799 249 E CB -1.068 28.654 29.700 0.035 0.000 0.748 249 E HN 0.324 nan 8.360 nan 0.000 0.449 250 S N 0.903 116.661 115.700 0.097 0.000 2.453 250 S HA -0.099 4.411 4.470 0.066 0.000 0.231 250 S C 2.370 177.051 174.600 0.136 0.000 1.005 250 S CA 1.189 59.461 58.200 0.119 0.000 0.949 250 S CB -0.070 63.184 63.200 0.090 0.000 0.774 250 S HN 0.750 nan 8.310 nan 0.000 0.510 251 S N 1.127 116.900 115.700 0.122 0.000 2.474 251 S HA 0.020 4.530 4.470 0.066 0.000 0.235 251 S C 0.464 175.133 174.600 0.115 0.000 0.997 251 S CA -0.049 58.205 58.200 0.091 0.000 0.949 251 S CB -0.753 62.489 63.200 0.070 0.000 0.766 251 S HN 0.411 nan 8.310 nan 0.000 0.517 252 F N 3.621 123.610 119.950 0.065 0.000 2.571 252 F HA 0.418 4.984 4.527 0.066 0.000 0.390 252 F C 1.439 177.317 175.800 0.131 0.000 1.043 252 F CA 0.765 58.837 58.000 0.120 0.000 1.164 252 F CB -0.291 38.786 39.000 0.127 0.000 1.049 252 F HN 0.354 nan 8.300 nan 0.000 0.552 253 G N 3.673 112.245 108.800 -0.379 0.000 2.148 253 G HA2 -0.217 3.783 3.960 0.066 0.000 0.254 253 G HA3 -0.217 3.783 3.960 0.066 0.000 0.254 253 G C 0.548 175.314 174.900 -0.224 0.000 0.981 253 G CA -0.037 44.895 45.100 -0.280 0.000 0.670 253 G HN 1.240 nan 8.290 nan 0.000 0.528 254 G N -0.837 107.849 108.800 -0.189 0.000 2.651 254 G HA2 0.560 4.559 3.960 0.066 0.000 0.260 254 G HA3 0.560 4.559 3.960 0.066 0.000 0.260 254 G C -0.292 174.500 174.900 -0.180 0.000 1.216 254 G CA -0.454 44.562 45.100 -0.139 0.000 0.913 254 G HN 0.587 nan 8.290 nan 0.000 0.535 255 I N 0.079 120.570 120.570 -0.131 0.000 2.382 255 I HA 0.281 4.490 4.170 0.066 0.000 0.286 255 I C -0.405 175.665 176.117 -0.077 0.000 1.002 255 I CA -0.419 60.807 61.300 -0.123 0.000 1.135 255 I CB 1.692 39.623 38.000 -0.115 0.000 1.288 255 I HN 0.300 nan 8.210 nan 0.000 0.448 256 L N 7.170 128.346 121.223 -0.078 0.000 2.282 256 L HA 0.938 5.317 4.340 0.066 0.000 0.288 256 L C -0.359 176.489 176.870 -0.037 0.000 1.033 256 L CA -0.109 54.702 54.840 -0.048 0.000 0.807 256 L CB 1.197 43.223 42.059 -0.054 0.000 1.209 256 L HN 0.667 nan 8.230 nan 0.000 0.423 257 A N 5.353 128.167 122.820 -0.010 0.000 2.343 257 A HA 0.774 5.133 4.320 0.066 0.000 0.316 257 A C -0.909 176.645 177.584 -0.049 0.000 1.104 257 A CA -0.236 51.815 52.037 0.023 0.000 0.768 257 A CB 1.448 20.545 19.000 0.160 0.000 1.213 257 A HN 1.128 nan 8.150 nan 0.000 0.456 258 V N 0.492 120.303 119.914 -0.171 0.000 2.815 258 V HA 0.650 4.810 4.120 0.066 0.000 0.314 258 V C 0.056 175.965 176.094 -0.308 0.000 1.064 258 V CA -0.705 61.317 62.300 -0.463 0.000 0.952 258 V CB 2.003 33.150 31.823 -1.128 0.000 1.020 258 V HN 0.910 nan 8.190 nan 0.000 0.439 259 N N 1.488 120.006 118.700 -0.303 0.000 2.320 259 N HA 0.271 5.050 4.740 0.066 0.000 0.237 259 N C -0.513 175.015 175.510 0.030 0.000 1.129 259 N CA -0.331 52.682 53.050 -0.062 0.000 0.854 259 N CB -0.224 38.218 38.487 -0.076 0.000 1.083 259 N HN 0.806 nan 8.380 nan 0.000 0.504 260 F N -2.318 117.636 119.950 0.008 0.000 2.664 260 F HA 0.576 5.144 4.527 0.069 0.000 0.317 260 F C 0.077 175.827 175.800 -0.084 0.000 1.108 260 F CA -1.881 56.100 58.000 -0.032 0.000 0.957 260 F CB 0.767 39.743 39.000 -0.040 0.000 1.365 260 F HN -0.106 nan 8.300 nan 0.000 0.475 261 E N 1.621 121.938 120.200 0.194 0.000 2.366 261 E HA 0.212 4.602 4.350 0.066 0.000 0.266 261 E C -0.573 176.067 176.600 0.067 0.000 1.015 261 E CA -0.625 55.790 56.400 0.025 0.000 0.906 261 E CB 0.796 30.522 29.700 0.043 0.000 0.979 261 E HN 0.677 nan 8.360 nan 0.000 0.443 262 M N 5.721 125.205 119.600 -0.192 0.000 2.220 262 M HA 0.127 4.646 4.480 0.066 0.000 0.343 262 M C -1.310 175.005 176.300 0.025 0.000 1.470 262 M CA -0.197 55.034 55.300 -0.115 0.000 1.161 262 M CB 0.131 32.510 32.600 -0.369 0.000 1.737 262 M HN 0.473 nan 8.290 nan 0.000 0.464 263 D N 2.085 122.535 120.400 0.083 0.000 2.494 263 D HA 0.209 4.889 4.640 0.066 0.000 0.259 263 D C 0.515 176.859 176.300 0.075 0.000 1.109 263 D CA -0.528 53.517 54.000 0.074 0.000 1.040 263 D CB 0.301 41.134 40.800 0.054 0.000 1.175 263 D HN 0.682 nan 8.370 nan 0.000 0.584 264 E N -0.420 119.816 120.200 0.059 0.000 2.070 264 E HA -0.317 4.073 4.350 0.066 0.000 0.197 264 E C 1.546 178.173 176.600 0.044 0.000 1.004 264 E CA 1.514 57.944 56.400 0.051 0.000 0.805 264 E CB 0.073 29.796 29.700 0.038 0.000 0.744 264 E HN 0.610 nan 8.360 nan 0.000 0.451 265 E N -0.385 119.837 120.200 0.036 0.000 2.051 265 E HA -0.174 4.216 4.350 0.066 0.000 0.192 265 E C 2.139 178.761 176.600 0.037 0.000 0.991 265 E CA 1.429 57.846 56.400 0.027 0.000 0.799 265 E CB 0.143 29.849 29.700 0.011 0.000 0.748 265 E HN 0.197 nan 8.360 nan 0.000 0.449 266 V N 1.241 121.187 119.914 0.055 0.000 2.295 266 V HA -0.271 3.888 4.120 0.066 0.000 0.246 266 V C 2.444 178.581 176.094 0.071 0.000 1.049 266 V CA 1.790 64.136 62.300 0.077 0.000 1.024 266 V CB -0.834 31.075 31.823 0.142 0.000 0.648 266 V HN 0.399 nan 8.190 nan 0.000 0.447 267 A N -0.054 122.810 122.820 0.074 0.000 1.865 267 A HA -0.280 4.080 4.320 0.066 0.000 0.217 267 A C 2.274 179.889 177.584 0.052 0.000 1.191 267 A CA 2.197 54.276 52.037 0.070 0.000 0.623 267 A CB -0.530 18.519 19.000 0.082 0.000 0.826 267 A HN 0.545 nan 8.150 nan 0.000 0.444 268 K N 0.288 120.715 120.400 0.045 0.000 2.211 268 K HA -0.126 4.233 4.320 0.066 0.000 0.204 268 K C 2.233 178.854 176.600 0.035 0.000 1.047 268 K CA 1.496 57.805 56.287 0.036 0.000 0.935 268 K CB -0.201 32.318 32.500 0.031 0.000 0.728 268 K HN 0.683 nan 8.250 nan 0.000 0.452 269 S N 0.698 116.420 115.700 0.037 0.000 2.489 269 S HA -0.014 4.496 4.470 0.066 0.000 0.228 269 S C 0.815 175.438 174.600 0.037 0.000 0.995 269 S CA 0.040 58.260 58.200 0.034 0.000 0.934 269 S CB -0.298 62.922 63.200 0.033 0.000 0.771 269 S HN 0.117 nan 8.310 nan 0.000 0.522 270 L N 2.128 123.374 121.223 0.038 0.000 2.456 270 L HA 0.265 4.645 4.340 0.066 0.000 0.277 270 L C 1.097 177.989 176.870 0.037 0.000 1.124 270 L CA -0.556 54.304 54.840 0.033 0.000 0.880 270 L CB 0.551 42.623 42.059 0.023 0.000 1.192 270 L HN 0.089 nan 8.230 nan 0.000 0.463 271 K N 1.451 121.877 120.400 0.045 0.000 2.335 271 K HA 0.087 4.447 4.320 0.066 0.000 0.195 271 K C 0.511 177.160 176.600 0.082 0.000 1.058 271 K CA 0.180 56.504 56.287 0.060 0.000 0.988 271 K CB 0.040 32.577 32.500 0.060 0.000 0.880 271 K HN 0.185 nan 8.250 nan 0.000 0.513 272 K N 1.472 121.914 120.400 0.070 0.000 2.368 272 K HA -0.020 4.339 4.320 0.066 0.000 0.282 272 K C -0.796 175.823 176.600 0.032 0.000 1.035 272 K CA -0.287 56.054 56.287 0.090 0.000 0.973 272 K CB -0.123 32.415 32.500 0.064 0.000 0.957 272 K HN -0.065 nan 8.250 nan 0.000 0.474 273 Y N 5.530 125.780 120.300 -0.084 0.000 2.650 273 Y HA 0.205 4.795 4.550 0.066 0.000 0.331 273 Y C -0.916 174.766 175.900 -0.362 0.000 1.165 273 Y CA 0.339 58.272 58.100 -0.277 0.000 1.473 273 Y CB 0.149 38.293 38.460 -0.528 0.000 1.224 273 Y HN 0.465 nan 8.280 nan 0.000 0.533 274 L N 6.250 126.884 121.223 -0.982 0.000 2.370 274 L HA 0.356 4.736 4.340 0.066 0.000 0.266 274 L C 0.772 177.106 176.870 -0.894 0.000 1.002 274 L CA -0.936 53.448 54.840 -0.759 0.000 0.818 274 L CB 2.102 43.934 42.059 -0.379 0.000 1.325 274 L HN 0.517 nan 8.230 nan 0.000 0.418 275 E N 0.922 120.758 120.200 -0.606 0.000 2.086 275 E HA 0.096 4.486 4.350 0.066 0.000 0.190 275 E C -0.110 176.291 176.600 -0.331 0.000 0.975 275 E CA 0.909 57.055 56.400 -0.422 0.000 0.813 275 E CB 0.561 30.099 29.700 -0.271 0.000 0.768 275 E HN 0.316 nan 8.360 nan 0.000 0.457 276 V N 1.066 120.812 119.914 -0.280 0.000 2.971 276 V HA 0.420 4.580 4.120 0.066 0.000 0.309 276 V C -0.506 175.485 176.094 -0.172 0.000 1.130 276 V CA -0.685 61.475 62.300 -0.233 0.000 0.964 276 V CB 2.599 34.291 31.823 -0.219 0.000 1.029 276 V HN -0.026 nan 8.190 nan 0.000 0.427 277 I N 3.006 123.504 120.570 -0.121 0.000 2.466 277 I HA 0.553 4.762 4.170 0.066 0.000 0.289 277 I C -0.982 175.170 176.117 0.058 0.000 1.026 277 I CA -0.817 60.469 61.300 -0.023 0.000 1.078 277 I CB 2.212 40.244 38.000 0.054 0.000 1.249 277 I HN 0.288 nan 8.210 nan 0.000 0.429 278 V N 5.273 125.185 119.914 -0.004 0.000 2.417 278 V HA 0.892 5.052 4.120 0.066 0.000 0.291 278 V C 0.002 175.983 176.094 -0.188 0.000 1.024 278 V CA -0.383 61.874 62.300 -0.072 0.000 0.861 278 V CB 1.391 33.149 31.823 -0.108 0.000 0.985 278 V HN 0.847 nan 8.190 nan 0.000 0.436 279 A N 6.077 128.683 122.820 -0.356 0.000 2.594 279 A HA 0.851 5.210 4.320 0.066 0.000 0.295 279 A C -2.421 174.855 177.584 -0.513 0.000 1.071 279 A CA -1.207 50.488 52.037 -0.570 0.000 0.685 279 A CB 1.899 20.276 19.000 -1.039 0.000 1.285 279 A HN 0.502 nan 8.150 nan 0.000 0.405 280 P HA -0.042 nan 4.420 nan 0.000 0.220 280 P C 0.491 177.715 177.300 -0.127 0.000 1.148 280 P CA 1.878 64.889 63.100 -0.148 0.000 0.803 280 P CB 0.121 31.859 31.700 0.062 0.000 0.782 281 S N -2.072 113.491 115.700 -0.228 0.000 2.588 281 S HA 0.643 5.153 4.470 0.066 0.000 0.269 281 S C -1.461 172.965 174.600 -0.289 0.000 1.157 281 S CA -0.852 57.284 58.200 -0.107 0.000 0.824 281 S CB 0.857 64.048 63.200 -0.014 0.000 1.126 281 S HN -0.135 nan 8.310 nan 0.000 0.464 282 F N 1.307 121.249 119.950 -0.015 0.000 2.557 282 F HA 0.551 5.117 4.527 0.064 0.000 0.316 282 F C 0.876 176.679 175.800 0.004 0.000 1.141 282 F CA -0.381 57.614 58.000 -0.009 0.000 0.922 282 F CB 2.390 41.376 39.000 -0.024 0.000 1.194 282 F HN 0.882 nan 8.300 nan 0.000 0.443 283 T N -1.115 113.536 114.554 0.162 0.000 2.813 283 T HA 0.089 4.479 4.350 0.066 0.000 0.297 283 T C 0.943 175.708 174.700 0.108 0.000 1.036 283 T CA -0.377 61.788 62.100 0.108 0.000 1.044 283 T CB 1.237 70.149 68.868 0.073 0.000 0.993 283 T HN 0.595 nan 8.240 nan 0.000 0.535 284 Q N 0.388 120.229 119.800 0.069 0.000 2.119 284 Q HA -0.064 4.316 4.340 0.066 0.000 0.201 284 Q C 2.006 178.032 176.000 0.044 0.000 0.972 284 Q CA 1.715 57.548 55.803 0.049 0.000 0.847 284 Q CB -0.475 28.282 28.738 0.031 0.000 0.903 284 Q HN 0.868 nan 8.270 nan 0.000 0.433 285 E N -0.440 119.788 120.200 0.046 0.000 2.150 285 E HA -0.057 4.332 4.350 0.066 0.000 0.193 285 E C 1.724 178.356 176.600 0.054 0.000 0.985 285 E CA 1.138 57.563 56.400 0.041 0.000 0.814 285 E CB -0.388 29.334 29.700 0.036 0.000 0.752 285 E HN 0.436 nan 8.360 nan 0.000 0.466 286 A N 0.634 123.502 122.820 0.081 0.000 1.873 286 A HA -0.153 4.207 4.320 0.066 0.000 0.215 286 A C 2.217 179.862 177.584 0.101 0.000 1.186 286 A CA 1.203 53.308 52.037 0.113 0.000 0.616 286 A CB -0.637 18.468 19.000 0.176 0.000 0.823 286 A HN 0.203 nan 8.150 nan 0.000 0.442 287 I N -0.618 120.000 120.570 0.079 0.000 2.286 287 I HA -0.244 3.966 4.170 0.066 0.000 0.248 287 I C 2.504 178.622 176.117 0.002 0.000 1.115 287 I CA 1.757 63.061 61.300 0.007 0.000 1.392 287 I CB -0.278 37.706 38.000 -0.027 0.000 1.065 287 I HN 0.435 nan 8.210 nan 0.000 0.418 288 E N 1.011 121.219 120.200 0.014 0.000 2.051 288 E HA -0.171 4.218 4.350 0.066 0.000 0.192 288 E C 2.161 178.770 176.600 0.015 0.000 0.991 288 E CA 1.497 57.902 56.400 0.009 0.000 0.799 288 E CB -0.143 29.564 29.700 0.012 0.000 0.748 288 E HN 0.225 nan 8.360 nan 0.000 0.449 289 V N 0.600 120.530 119.914 0.027 0.000 2.261 289 V HA -0.250 3.910 4.120 0.066 0.000 0.246 289 V C 2.426 178.538 176.094 0.030 0.000 1.047 289 V CA 1.893 64.211 62.300 0.030 0.000 1.015 289 V CB -0.476 31.370 31.823 0.039 0.000 0.642 289 V HN 0.333 nan 8.190 nan 0.000 0.446 290 L N 0.807 122.050 121.223 0.033 0.000 2.291 290 L HA -0.083 4.296 4.340 0.066 0.000 0.214 290 L C 2.543 179.434 176.870 0.035 0.000 1.120 290 L CA 1.355 56.212 54.840 0.029 0.000 0.799 290 L CB -0.621 41.454 42.059 0.026 0.000 0.925 290 L HN 0.535 nan 8.230 nan 0.000 0.446 291 S N -0.514 115.200 115.700 0.023 0.000 2.507 291 S HA -0.138 4.371 4.470 0.066 0.000 0.235 291 S C 1.695 176.306 174.600 0.020 0.000 0.988 291 S CA 0.576 58.787 58.200 0.018 0.000 0.944 291 S CB -0.279 62.904 63.200 -0.028 0.000 0.762 291 S HN 0.425 nan 8.310 nan 0.000 0.526 292 K N 0.832 121.248 120.400 0.027 0.000 2.439 292 K HA 0.132 4.492 4.320 0.066 0.000 0.197 292 K C 0.438 177.070 176.600 0.053 0.000 1.041 292 K CA 0.592 56.897 56.287 0.030 0.000 0.970 292 K CB 0.062 32.578 32.500 0.027 0.000 0.773 292 K HN 0.452 nan 8.250 nan 0.000 0.479 293 K N 0.217 120.661 120.400 0.073 0.000 2.238 293 K HA 0.191 4.551 4.320 0.066 0.000 0.239 293 K C 0.432 177.121 176.600 0.148 0.000 0.987 293 K CA -0.529 55.810 56.287 0.088 0.000 0.857 293 K CB 1.585 34.114 32.500 0.049 0.000 1.154 293 K HN -0.242 nan 8.250 nan 0.000 0.439 294 K N 0.779 121.254 120.400 0.125 0.000 2.296 294 K HA 0.017 4.377 4.320 0.066 0.000 0.200 294 K C 0.490 176.962 176.600 -0.212 0.000 1.048 294 K CA 0.174 56.535 56.287 0.122 0.000 0.966 294 K CB 0.263 32.843 32.500 0.133 0.000 0.754 294 K HN 0.356 nan 8.250 nan 0.000 0.466 295 V N 2.966 122.749 119.914 -0.219 0.000 2.625 295 V HA -0.099 4.061 4.120 0.066 0.000 0.305 295 V C -0.223 175.540 176.094 -0.552 0.000 1.055 295 V CA 0.389 62.477 62.300 -0.353 0.000 1.209 295 V CB 0.010 31.685 31.823 -0.246 0.000 0.877 295 V HN 0.305 nan 8.190 nan 0.000 0.489 296 R N 5.827 126.001 120.500 -0.543 0.000 2.490 296 R HA 0.545 4.924 4.340 0.066 0.000 0.280 296 R C -0.582 175.526 176.300 -0.320 0.000 1.077 296 R CA -0.077 55.729 56.100 -0.489 0.000 1.065 296 R CB 0.643 30.717 30.300 -0.378 0.000 1.003 296 R HN 0.731 nan 8.270 nan 0.000 0.470 297 L N 4.194 125.235 121.223 -0.304 0.000 2.305 297 L HA 0.497 4.877 4.340 0.066 0.000 0.284 297 L C -0.644 176.026 176.870 -0.334 0.000 1.013 297 L CA -0.635 53.971 54.840 -0.390 0.000 0.819 297 L CB 1.197 42.813 42.059 -0.738 0.000 1.227 297 L HN 0.373 nan 8.230 nan 0.000 0.417 298 L N 4.519 125.624 121.223 -0.197 0.000 2.325 298 L HA 0.447 4.827 4.340 0.066 0.000 0.281 298 L C -0.386 176.472 176.870 -0.020 0.000 1.004 298 L CA -0.421 54.303 54.840 -0.193 0.000 0.823 298 L CB 1.387 43.238 42.059 -0.347 0.000 1.236 298 L HN 0.551 nan 8.230 nan 0.000 0.415 299 K N 7.036 127.443 120.400 0.013 0.000 2.347 299 K HA 0.495 4.855 4.320 0.066 0.000 0.262 299 K C -2.583 173.984 176.600 -0.056 0.000 1.052 299 K CA -1.811 54.499 56.287 0.038 0.000 0.946 299 K CB 1.210 33.789 32.500 0.131 0.000 1.220 299 K HN 0.275 nan 8.250 nan 0.000 0.450 300 P HA 0.182 nan 4.420 nan 0.000 0.277 300 P C -0.276 177.030 177.300 0.010 0.000 1.240 300 P CA -0.402 62.598 63.100 -0.166 0.000 0.798 300 P CB 1.289 32.633 31.700 -0.594 0.000 0.979 301 G N 0.374 109.263 108.800 0.149 0.000 2.671 301 G HA2 0.314 4.313 3.960 0.066 0.000 0.275 301 G HA3 0.314 4.313 3.960 0.066 0.000 0.275 301 G C -0.973 174.129 174.900 0.338 0.000 1.368 301 G CA -0.527 44.686 45.100 0.188 0.000 1.044 301 G HN 0.343 nan 8.290 nan 0.000 0.543 302 D N -0.017 120.541 120.400 0.263 0.000 2.256 302 D HA 0.508 5.188 4.640 0.066 0.000 0.250 302 D C -0.610 175.895 176.300 0.342 0.000 1.093 302 D CA 0.697 54.837 54.000 0.233 0.000 0.882 302 D CB 1.394 42.270 40.800 0.127 0.000 1.185 302 D HN 0.429 nan 8.370 nan 0.000 0.437 303 Y N -1.503 118.887 120.300 0.151 0.000 2.741 303 Y HA 0.574 5.162 4.550 0.062 0.000 0.339 303 Y C -1.846 174.138 175.900 0.140 0.000 1.226 303 Y CA -1.544 56.652 58.100 0.160 0.000 1.072 303 Y CB 0.551 39.124 38.460 0.189 0.000 1.331 303 Y HN 0.323 nan 8.280 nan 0.000 0.453 304 A N 1.581 124.532 122.820 0.218 0.000 2.290 304 A HA 0.722 5.082 4.320 0.066 0.000 0.310 304 A C -0.576 177.054 177.584 0.077 0.000 1.202 304 A CA -0.563 51.475 52.037 0.002 0.000 0.837 304 A CB 0.454 19.459 19.000 0.009 0.000 1.139 304 A HN 0.681 nan 8.150 nan 0.000 0.509 305 S N 0.767 116.394 115.700 -0.123 0.000 2.586 305 S HA 0.558 5.068 4.470 0.066 0.000 0.274 305 S C -1.125 173.219 174.600 -0.426 0.000 1.281 305 S CA 0.049 58.258 58.200 0.015 0.000 1.035 305 S CB 0.266 63.559 63.200 0.156 0.000 0.962 305 S HN 0.613 nan 8.310 nan 0.000 0.512 306 W N 0.716 122.090 121.300 0.122 0.000 2.998 306 W HA 0.664 5.377 4.660 0.088 0.000 0.335 306 W C -0.091 176.448 176.519 0.032 0.000 1.110 306 W CA -0.785 56.604 57.345 0.074 0.000 1.230 306 W CB 1.084 30.605 29.460 0.103 0.000 1.405 306 W HN 0.730 nan 8.180 nan 0.000 0.493 307 A N 1.896 124.848 122.820 0.220 0.000 2.257 307 A HA 0.964 5.324 4.320 0.066 0.000 0.289 307 A C 0.516 178.208 177.584 0.180 0.000 1.095 307 A CA 0.313 52.435 52.037 0.141 0.000 0.836 307 A CB 0.367 19.418 19.000 0.084 0.000 1.111 307 A HN 1.629 nan 8.150 nan 0.000 0.497 308 G N -0.455 108.423 108.800 0.129 0.000 2.541 308 G HA2 0.256 4.256 3.960 0.066 0.000 0.686 308 G HA3 0.256 4.256 3.960 0.066 0.000 0.686 308 G C -0.931 174.026 174.900 0.095 0.000 1.286 308 G CA -0.210 44.956 45.100 0.110 0.000 0.894 308 G HN 0.894 nan 8.290 nan 0.000 0.575 309 K N -0.741 119.704 120.400 0.075 0.000 2.571 309 K HA 0.538 4.897 4.320 0.066 0.000 0.289 309 K C -0.140 176.490 176.600 0.050 0.000 1.028 309 K CA -1.229 55.097 56.287 0.065 0.000 0.895 309 K CB 1.220 33.753 32.500 0.055 0.000 1.534 309 K HN 0.475 nan 8.250 nan 0.000 0.421 310 M N 1.494 121.119 119.600 0.041 0.000 2.248 310 M HA 0.260 4.780 4.480 0.066 0.000 0.345 310 M C -0.215 176.084 176.300 -0.001 0.000 1.243 310 M CA 0.383 55.696 55.300 0.022 0.000 1.090 310 M CB 0.113 32.720 32.600 0.012 0.000 1.683 310 M HN 0.739 nan 8.290 nan 0.000 0.450 311 A N 3.437 126.266 122.820 0.016 0.000 2.465 311 A HA 0.667 5.026 4.320 0.066 0.000 0.292 311 A C -0.460 177.191 177.584 0.112 0.000 1.041 311 A CA -0.666 51.359 52.037 -0.020 0.000 0.718 311 A CB 0.547 19.617 19.000 0.117 0.000 1.266 311 A HN 0.795 nan 8.150 nan 0.000 0.403 312 F N 1.068 121.017 119.950 -0.003 0.000 3.100 312 F HA -0.234 4.331 4.527 0.063 0.000 0.283 312 F C 1.697 177.490 175.800 -0.011 0.000 0.900 312 F CA 1.815 59.811 58.000 -0.006 0.000 1.010 312 F CB -1.348 37.648 39.000 -0.007 0.000 1.029 312 F HN 2.118 nan 8.300 nan 0.000 0.637 313 G N -0.908 107.934 108.800 0.071 0.000 2.162 313 G HA2 -0.235 3.765 3.960 0.066 0.000 0.260 313 G HA3 -0.235 3.765 3.960 0.066 0.000 0.260 313 G C 0.225 175.145 174.900 0.033 0.000 0.976 313 G CA 0.309 45.431 45.100 0.036 0.000 0.655 313 G HN 0.694 nan 8.290 nan 0.000 0.533 314 S N -0.554 115.182 115.700 0.060 0.000 2.549 314 S HA 0.683 5.193 4.470 0.066 0.000 0.297 314 S C -0.211 174.407 174.600 0.031 0.000 1.115 314 S CA -0.621 57.604 58.200 0.040 0.000 1.059 314 S CB 2.060 65.295 63.200 0.058 0.000 1.046 314 S HN 0.758 nan 8.310 nan 0.000 0.506 315 L N 3.886 125.115 121.223 0.010 0.000 2.283 315 L HA 0.466 4.846 4.340 0.066 0.000 0.287 315 L C -1.082 175.797 176.870 0.016 0.000 1.073 315 L CA -0.007 54.839 54.840 0.011 0.000 0.822 315 L CB 0.428 42.483 42.059 -0.006 0.000 1.186 315 L HN 0.417 nan 8.230 nan 0.000 0.436 316 V N 7.318 127.255 119.914 0.038 0.000 2.293 316 V HA 0.389 4.549 4.120 0.066 0.000 0.275 316 V C 0.186 176.317 176.094 0.061 0.000 1.021 316 V CA -0.436 61.893 62.300 0.049 0.000 0.815 316 V CB 0.773 32.637 31.823 0.069 0.000 1.025 316 V HN 0.603 nan 8.190 nan 0.000 0.448 317 L N 3.112 124.368 121.223 0.056 0.000 2.322 317 L HA 0.782 5.162 4.340 0.066 0.000 0.269 317 L C 0.133 177.105 176.870 0.170 0.000 1.012 317 L CA -0.304 54.599 54.840 0.106 0.000 0.815 317 L CB 2.176 44.244 42.059 0.015 0.000 1.295 317 L HN 0.604 nan 8.230 nan 0.000 0.438 318 S N 0.112 115.973 115.700 0.268 0.000 2.549 318 S HA 0.355 4.865 4.470 0.066 0.000 0.280 318 S C -0.818 174.014 174.600 0.387 0.000 1.109 318 S CA -0.773 57.588 58.200 0.268 0.000 0.905 318 S CB 1.465 64.766 63.200 0.168 0.000 1.081 318 S HN 0.607 nan 8.310 nan 0.000 0.477 319 E N 1.732 122.107 120.200 0.291 0.000 2.467 319 E HA 0.033 4.423 4.350 0.066 0.000 0.264 319 E C -0.007 176.565 176.600 -0.046 0.000 1.020 319 E CA 0.256 56.652 56.400 -0.006 0.000 0.945 319 E CB 0.412 30.081 29.700 -0.051 0.000 0.942 319 E HN 0.382 nan 8.360 nan 0.000 0.449 320 R N 2.543 122.934 120.500 -0.180 0.000 2.275 320 R HA 0.225 4.605 4.340 0.066 0.000 0.326 320 R C -1.074 175.182 176.300 -0.072 0.000 0.973 320 R CA -0.415 55.578 56.100 -0.178 0.000 0.854 320 R CB 0.404 30.488 30.300 -0.360 0.000 1.156 320 R HN 0.345 nan 8.270 nan 0.000 0.487 321 K N 3.603 124.009 120.400 0.011 0.000 2.443 321 K HA 0.143 4.503 4.320 0.066 0.000 0.252 321 K C -1.515 175.185 176.600 0.167 0.000 0.933 321 K CA -0.874 55.483 56.287 0.116 0.000 0.792 321 K CB 2.109 34.629 32.500 0.033 0.000 1.185 321 K HN 0.376 nan 8.250 nan 0.000 0.425 322 Y N 4.986 125.382 120.300 0.159 0.000 2.402 322 Y HA 0.150 4.738 4.550 0.063 0.000 0.333 322 Y C -2.019 173.928 175.900 0.079 0.000 1.076 322 Y CA -1.704 56.460 58.100 0.108 0.000 1.299 322 Y CB 0.563 39.073 38.460 0.083 0.000 1.197 322 Y HN 0.411 nan 8.280 nan 0.000 0.517 323 P HA 0.114 nan 4.420 nan 0.000 0.276 323 P C -1.202 175.980 177.300 -0.197 0.000 1.235 323 P CA -0.132 62.820 63.100 -0.247 0.000 0.772 323 P CB 0.954 32.545 31.700 -0.181 0.000 0.871 324 E N 1.110 121.277 120.200 -0.054 0.000 2.366 324 E HA 0.533 4.922 4.350 0.066 0.000 0.266 324 E C 0.331 176.925 176.600 -0.010 0.000 1.051 324 E CA -0.293 56.101 56.400 -0.009 0.000 0.884 324 E CB 0.503 30.205 29.700 0.004 0.000 1.006 324 E HN 0.746 nan 8.360 nan 0.000 0.417 325 G N 2.096 110.894 108.800 -0.004 0.000 2.653 325 G HA2 -0.120 3.880 3.960 0.066 0.000 0.656 325 G HA3 -0.120 3.880 3.960 0.066 0.000 0.656 325 G C -0.990 173.907 174.900 -0.005 0.000 1.419 325 G CA -1.099 44.005 45.100 0.007 0.000 0.862 325 G HN 0.383 nan 8.290 nan 0.000 0.639 326 N N 0.539 119.232 118.700 -0.011 0.000 2.508 326 N HA 0.425 5.204 4.740 0.066 0.000 0.264 326 N C 0.475 176.050 175.510 0.108 0.000 1.216 326 N CA 0.037 53.057 53.050 -0.050 0.000 0.943 326 N CB 0.254 38.729 38.487 -0.020 0.000 1.113 326 N HN 0.268 nan 8.380 nan 0.000 0.447 327 F N 0.865 120.824 119.950 0.015 0.000 2.553 327 F HA 0.098 4.664 4.527 0.065 0.000 0.356 327 F C 1.199 177.089 175.800 0.151 0.000 1.142 327 F CA -0.092 57.937 58.000 0.049 0.000 1.322 327 F CB -0.037 38.971 39.000 0.015 0.000 1.126 327 F HN 0.280 nan 8.300 nan 0.000 0.599 328 E N 1.786 122.204 120.200 0.364 0.000 2.199 328 E HA 0.325 4.715 4.350 0.066 0.000 0.265 328 E C -1.230 175.461 176.600 0.153 0.000 0.882 328 E CA -1.210 55.329 56.400 0.231 0.000 0.759 328 E CB 2.252 32.030 29.700 0.129 0.000 1.148 328 E HN 0.355 nan 8.360 nan 0.000 0.412 329 L N 4.549 125.764 121.223 -0.014 0.000 2.477 329 L HA 0.017 4.397 4.340 0.066 0.000 0.272 329 L C 0.101 176.870 176.870 -0.169 0.000 1.157 329 L CA 0.677 55.265 54.840 -0.420 0.000 0.889 329 L CB 0.775 42.598 42.059 -0.394 0.000 1.158 329 L HN 0.553 nan 8.230 nan 0.000 0.473 330 V N 5.371 125.218 119.914 -0.112 0.000 2.581 330 V HA 0.178 4.338 4.120 0.066 0.000 0.240 330 V C 0.258 176.311 176.094 -0.067 0.000 1.054 330 V CA 1.024 63.302 62.300 -0.036 0.000 1.076 330 V CB 0.572 32.407 31.823 0.019 0.000 0.748 330 V HN 0.715 nan 8.190 nan 0.000 0.474 331 V N -2.726 117.157 119.914 -0.053 0.000 3.012 331 V HA 1.001 5.161 4.120 0.066 0.000 0.307 331 V C -0.323 175.748 176.094 -0.040 0.000 1.166 331 V CA -0.281 61.991 62.300 -0.048 0.000 0.974 331 V CB 0.944 32.740 31.823 -0.044 0.000 1.040 331 V HN 0.988 nan 8.190 nan 0.000 0.428 332 G N 2.165 110.945 108.800 -0.033 0.000 2.566 332 G HA2 0.086 4.086 3.960 0.066 0.000 0.599 332 G HA3 0.086 4.086 3.960 0.066 0.000 0.599 332 G C -0.876 174.014 174.900 -0.017 0.000 1.292 332 G CA -0.215 44.878 45.100 -0.012 0.000 0.922 332 G HN 1.239 nan 8.290 nan 0.000 0.514 333 E N 1.824 122.032 120.200 0.013 0.000 2.338 333 E HA 0.483 4.872 4.350 0.066 0.000 0.272 333 E C -1.705 174.928 176.600 0.055 0.000 1.029 333 E CA -0.882 55.534 56.400 0.027 0.000 0.872 333 E CB 0.710 30.432 29.700 0.037 0.000 1.015 333 E HN 0.459 nan 8.360 nan 0.000 0.417 334 P HA -0.009 nan 4.420 nan 0.000 0.268 334 P C -0.489 176.915 177.300 0.174 0.000 1.205 334 P CA 0.107 63.297 63.100 0.150 0.000 0.771 334 P CB 0.573 32.344 31.700 0.118 0.000 0.858 335 L N 1.460 122.839 121.223 0.260 0.000 2.439 335 L HA 0.204 4.584 4.340 0.066 0.000 0.261 335 L C 1.441 178.370 176.870 0.098 0.000 1.153 335 L CA -0.510 54.427 54.840 0.161 0.000 0.808 335 L CB 0.381 42.525 42.059 0.141 0.000 1.126 335 L HN 0.476 nan 8.230 nan 0.000 0.460 336 S N 0.126 115.863 115.700 0.062 0.000 2.593 336 S HA 0.154 4.664 4.470 0.066 0.000 0.269 336 S C 1.200 175.814 174.600 0.024 0.000 1.334 336 S CA 0.014 58.237 58.200 0.039 0.000 1.015 336 S CB 1.282 64.499 63.200 0.027 0.000 0.912 336 S HN 0.726 nan 8.310 nan 0.000 0.541 337 E N 1.740 121.948 120.200 0.014 0.000 2.136 337 E HA -0.210 4.180 4.350 0.066 0.000 0.202 337 E C 2.311 178.905 176.600 -0.010 0.000 1.019 337 E CA 2.750 59.149 56.400 -0.001 0.000 0.819 337 E CB -1.975 27.721 29.700 -0.005 0.000 0.739 337 E HN 1.024 nan 8.360 nan 0.000 0.458 338 K N 0.674 121.069 120.400 -0.007 0.000 2.025 338 K HA -0.123 4.237 4.320 0.066 0.000 0.207 338 K C 2.179 178.776 176.600 -0.006 0.000 1.049 338 K CA 1.672 57.951 56.287 -0.013 0.000 0.933 338 K CB -0.612 31.880 32.500 -0.013 0.000 0.714 338 K HN 0.691 nan 8.250 nan 0.000 0.438 339 E N 0.117 120.320 120.200 0.006 0.000 2.150 339 E HA -0.008 4.382 4.350 0.066 0.000 0.193 339 E C 2.125 178.726 176.600 0.002 0.000 0.985 339 E CA 0.931 57.341 56.400 0.016 0.000 0.814 339 E CB -0.159 29.560 29.700 0.031 0.000 0.752 339 E HN 0.448 nan 8.360 nan 0.000 0.466 340 L N 0.845 122.054 121.223 -0.024 0.000 2.141 340 L HA -0.182 4.198 4.340 0.066 0.000 0.209 340 L C 2.596 179.453 176.870 -0.022 0.000 1.094 340 L CA 1.034 55.834 54.840 -0.066 0.000 0.763 340 L CB -0.239 41.771 42.059 -0.082 0.000 0.908 340 L HN 0.195 nan 8.230 nan 0.000 0.437 341 E N 0.247 120.441 120.200 -0.011 0.000 2.051 341 E HA -0.260 4.129 4.350 0.066 0.000 0.192 341 E C 1.620 178.263 176.600 0.071 0.000 0.991 341 E CA 1.501 57.904 56.400 0.005 0.000 0.799 341 E CB 0.134 29.820 29.700 -0.024 0.000 0.748 341 E HN 0.392 nan 8.360 nan 0.000 0.449 342 D N 0.471 120.912 120.400 0.069 0.000 2.123 342 D HA -0.180 4.500 4.640 0.066 0.000 0.196 342 D C 1.962 178.399 176.300 0.227 0.000 0.992 342 D CA 0.675 54.770 54.000 0.159 0.000 0.833 342 D CB -0.232 40.629 40.800 0.103 0.000 0.954 342 D HN 0.177 nan 8.370 nan 0.000 0.455 343 L N 1.044 122.349 121.223 0.136 0.000 2.046 343 L HA -0.122 4.257 4.340 0.066 0.000 0.208 343 L C 2.151 179.201 176.870 0.299 0.000 1.077 343 L CA 1.709 56.634 54.840 0.142 0.000 0.747 343 L CB -0.398 41.671 42.059 0.017 0.000 0.896 343 L HN 0.010 nan 8.230 nan 0.000 0.432 344 E N -1.202 119.184 120.200 0.311 0.000 2.047 344 E HA -0.287 4.103 4.350 0.066 0.000 0.191 344 E C 2.255 179.009 176.600 0.258 0.000 0.987 344 E CA 1.302 57.899 56.400 0.329 0.000 0.799 344 E CB -0.360 29.378 29.700 0.063 0.000 0.752 344 E HN 0.454 nan 8.360 nan 0.000 0.449 345 F N 1.646 121.631 119.950 0.057 0.000 2.087 345 F HA -0.272 4.295 4.527 0.067 0.000 0.299 345 F C 2.062 177.894 175.800 0.053 0.000 1.100 345 F CA 2.066 60.075 58.000 0.015 0.000 1.226 345 F CB -0.750 38.250 39.000 -0.002 0.000 0.983 345 F HN 0.088 nan 8.300 nan 0.000 0.479 346 A N -0.758 122.003 122.820 -0.099 0.000 1.902 346 A HA -0.234 4.125 4.320 0.066 0.000 0.217 346 A C 2.162 179.716 177.584 -0.051 0.000 1.181 346 A CA 1.693 53.615 52.037 -0.192 0.000 0.623 346 A CB -1.671 17.335 19.000 0.009 0.000 0.818 346 A HN 0.605 nan 8.150 nan 0.000 0.443 347 Y N 0.461 120.763 120.300 0.003 0.000 2.200 347 Y HA -0.138 4.453 4.550 0.069 0.000 0.290 347 Y C 2.561 178.564 175.900 0.173 0.000 1.137 347 Y CA 1.668 59.833 58.100 0.108 0.000 1.163 347 Y CB -0.279 38.336 38.460 0.259 0.000 0.988 347 Y HN 0.256 nan 8.280 nan 0.000 0.518 348 R N -0.975 119.569 120.500 0.073 0.000 2.103 348 R HA -0.172 4.208 4.340 0.066 0.000 0.242 348 R C 2.089 178.284 176.300 -0.175 0.000 1.142 348 R CA 1.836 57.816 56.100 -0.201 0.000 0.960 348 R CB -0.768 29.312 30.300 -0.367 0.000 0.858 348 R HN 0.248 nan 8.270 nan 0.000 0.439 349 V N 0.063 119.822 119.914 -0.259 0.000 2.453 349 V HA -0.136 4.023 4.120 0.066 0.000 0.247 349 V C 2.184 178.170 176.094 -0.180 0.000 1.048 349 V CA 1.198 63.349 62.300 -0.249 0.000 1.049 349 V CB -0.174 31.407 31.823 -0.403 0.000 0.672 349 V HN 0.154 nan 8.190 nan 0.000 0.457 350 V N 0.233 120.029 119.914 -0.196 0.000 2.626 350 V HA -0.178 3.982 4.120 0.066 0.000 0.252 350 V C 2.628 178.596 176.094 -0.209 0.000 1.067 350 V CA 1.960 64.152 62.300 -0.181 0.000 1.081 350 V CB -0.188 31.538 31.823 -0.160 0.000 0.686 350 V HN 0.647 nan 8.190 nan 0.000 0.468 351 E N 0.662 120.718 120.200 -0.241 0.000 2.097 351 E HA -0.216 4.174 4.350 0.066 0.000 0.196 351 E C 2.035 178.575 176.600 -0.099 0.000 1.000 351 E CA 1.869 58.170 56.400 -0.166 0.000 0.804 351 E CB -0.479 29.229 29.700 0.013 0.000 0.740 351 E HN 0.621 nan 8.360 nan 0.000 0.454 352 G N 0.374 109.133 108.800 -0.068 0.000 2.623 352 G HA2 0.157 4.157 3.960 0.066 0.000 0.214 352 G HA3 0.157 4.157 3.960 0.066 0.000 0.214 352 G C 0.623 175.485 174.900 -0.064 0.000 1.138 352 G CA 0.388 45.455 45.100 -0.054 0.000 0.794 352 G HN 0.411 nan 8.290 nan 0.000 0.535 353 A N 0.658 123.432 122.820 -0.078 0.000 2.440 353 A HA 0.493 4.852 4.320 0.066 0.000 0.251 353 A C 0.506 178.040 177.584 -0.082 0.000 1.089 353 A CA -0.261 51.736 52.037 -0.068 0.000 0.779 353 A CB 0.375 19.334 19.000 -0.069 0.000 1.022 353 A HN 0.131 nan 8.150 nan 0.000 0.492 354 K N 2.172 122.533 120.400 -0.066 0.000 2.451 354 K HA 0.255 4.614 4.320 0.066 0.000 0.280 354 K C 0.518 177.036 176.600 -0.136 0.000 1.020 354 K CA -0.032 56.197 56.287 -0.096 0.000 1.008 354 K CB 0.777 33.254 32.500 -0.038 0.000 0.917 354 K HN 0.800 nan 8.250 nan 0.000 0.478 355 S N 2.648 118.174 115.700 -0.289 0.000 2.592 355 S HA 0.206 4.715 4.470 0.066 0.000 0.271 355 S C 0.368 174.858 174.600 -0.183 0.000 1.326 355 S CA -0.865 57.149 58.200 -0.310 0.000 1.024 355 S CB 0.322 63.095 63.200 -0.712 0.000 0.921 355 S HN 0.596 nan 8.310 nan 0.000 0.527 356 N N 1.718 120.365 118.700 -0.089 0.000 2.458 356 N HA 0.349 5.129 4.740 0.066 0.000 0.258 356 N C -0.425 175.076 175.510 -0.014 0.000 1.219 356 N CA 0.174 53.208 53.050 -0.027 0.000 0.902 356 N CB 0.667 39.173 38.487 0.032 0.000 1.076 356 N HN 0.704 nan 8.380 nan 0.000 0.455 357 A N 1.838 124.648 122.820 -0.016 0.000 2.371 357 A HA 0.674 5.034 4.320 0.066 0.000 0.311 357 A C -0.725 176.854 177.584 -0.007 0.000 1.068 357 A CA -0.603 51.423 52.037 -0.017 0.000 0.744 357 A CB 1.238 20.209 19.000 -0.048 0.000 1.239 357 A HN 0.352 nan 8.150 nan 0.000 0.435 358 V N 2.701 122.627 119.914 0.020 0.000 2.709 358 V HA 0.681 4.841 4.120 0.066 0.000 0.308 358 V C -0.849 175.260 176.094 0.026 0.000 1.062 358 V CA -0.489 61.837 62.300 0.043 0.000 0.901 358 V CB 1.409 33.302 31.823 0.116 0.000 1.003 358 V HN 1.134 nan 8.190 nan 0.000 0.425 359 L N 3.652 124.887 121.223 0.020 0.000 2.393 359 L HA 0.849 5.229 4.340 0.066 0.000 0.260 359 L C -1.046 175.838 176.870 0.023 0.000 1.002 359 L CA -0.559 54.283 54.840 0.005 0.000 0.818 359 L CB 1.996 44.033 42.059 -0.036 0.000 1.369 359 L HN 0.483 nan 8.230 nan 0.000 0.412 360 I N 1.721 122.306 120.570 0.025 0.000 2.465 360 I HA 0.899 5.109 4.170 0.066 0.000 0.291 360 I C -0.193 175.960 176.117 0.059 0.000 1.014 360 I CA -0.715 60.611 61.300 0.044 0.000 1.093 360 I CB 1.876 39.900 38.000 0.040 0.000 1.267 360 I HN 0.988 nan 8.210 nan 0.000 0.431 361 A N 5.914 128.788 122.820 0.089 0.000 2.498 361 A HA 0.875 5.235 4.320 0.066 0.000 0.298 361 A C -1.144 176.517 177.584 0.129 0.000 1.075 361 A CA -0.666 51.462 52.037 0.152 0.000 0.714 361 A CB 2.270 21.426 19.000 0.260 0.000 1.299 361 A HN 0.690 nan 8.150 nan 0.000 0.407 362 K N 1.047 121.517 120.400 0.117 0.000 2.543 362 K HA 0.420 4.780 4.320 0.066 0.000 0.255 362 K C -1.355 175.269 176.600 0.040 0.000 0.934 362 K CA -0.455 55.875 56.287 0.071 0.000 0.810 362 K CB 1.189 33.720 32.500 0.051 0.000 1.315 362 K HN 0.677 nan 8.250 nan 0.000 0.433 363 D N 2.728 123.136 120.400 0.014 0.000 2.689 363 D HA -0.181 4.498 4.640 0.066 0.000 0.237 363 D C 0.543 176.796 176.300 -0.078 0.000 1.148 363 D CA 2.008 55.993 54.000 -0.025 0.000 0.656 363 D CB -1.152 39.638 40.800 -0.016 0.000 1.050 363 D HN 1.079 nan 8.370 nan 0.000 0.426 364 G N -1.926 106.793 108.800 -0.135 0.000 2.148 364 G HA2 -0.181 3.818 3.960 0.066 0.000 0.254 364 G HA3 -0.181 3.818 3.960 0.066 0.000 0.254 364 G C 0.194 174.828 174.900 -0.443 0.000 0.981 364 G CA 0.444 45.312 45.100 -0.387 0.000 0.670 364 G HN 1.046 nan 8.290 nan 0.000 0.528 365 V N 0.689 120.559 119.914 -0.074 0.000 2.888 365 V HA 0.804 4.964 4.120 0.066 0.000 0.309 365 V C 0.628 176.885 176.094 0.272 0.000 1.114 365 V CA 0.330 62.694 62.300 0.106 0.000 0.940 365 V CB 2.110 33.957 31.823 0.041 0.000 1.021 365 V HN 1.115 nan 8.190 nan 0.000 0.426 366 T N 2.971 117.714 114.554 0.316 0.000 2.930 366 T HA 0.339 4.729 4.350 0.066 0.000 0.306 366 T C 0.815 175.578 174.700 0.105 0.000 1.045 366 T CA 0.360 62.566 62.100 0.176 0.000 1.134 366 T CB 1.243 70.169 68.868 0.097 0.000 0.961 366 T HN 1.498 nan 8.240 nan 0.000 0.545 367 V N -0.594 119.363 119.914 0.073 0.000 3.562 367 V HA 0.660 4.820 4.120 0.066 0.000 0.270 367 V C 0.668 176.775 176.094 0.022 0.000 1.418 367 V CA 0.411 62.739 62.300 0.046 0.000 1.033 367 V CB -0.079 31.770 31.823 0.043 0.000 0.820 367 V HN 1.284 nan 8.190 nan 0.000 0.441 368 G N 0.399 109.209 108.800 0.016 0.000 2.768 368 G HA2 0.697 4.696 3.960 0.066 0.000 0.297 368 G HA3 0.697 4.696 3.960 0.066 0.000 0.297 368 G C -1.664 173.231 174.900 -0.009 0.000 1.430 368 G CA -0.554 44.542 45.100 -0.007 0.000 1.030 368 G HN 0.202 nan 8.290 nan 0.000 0.553 369 I N 1.299 121.858 120.570 -0.019 0.000 2.499 369 I HA 0.586 4.795 4.170 0.066 0.000 0.288 369 I C 0.327 176.429 176.117 -0.025 0.000 1.048 369 I CA -0.881 60.408 61.300 -0.018 0.000 1.062 369 I CB 2.668 40.658 38.000 -0.017 0.000 1.238 369 I HN 0.626 nan 8.210 nan 0.000 0.426 370 G N 3.744 112.536 108.800 -0.013 0.000 2.502 370 G HA2 0.663 4.662 3.960 0.066 0.000 0.311 370 G HA3 0.663 4.662 3.960 0.066 0.000 0.311 370 G C -0.688 174.219 174.900 0.013 0.000 1.270 370 G CA -0.307 44.791 45.100 -0.004 0.000 0.948 370 G HN 0.634 nan 8.290 nan 0.000 0.487 371 S N 0.589 116.296 115.700 0.012 0.000 2.651 371 S HA 0.739 5.249 4.470 0.066 0.000 0.279 371 S C 0.686 175.294 174.600 0.013 0.000 1.148 371 S CA -0.007 58.195 58.200 0.003 0.000 0.837 371 S CB 1.552 64.746 63.200 -0.011 0.000 1.138 371 S HN 2.289 nan 8.310 nan 0.000 0.478 372 G N 0.782 109.580 108.800 -0.003 0.000 2.283 372 G HA2 -0.175 3.825 3.960 0.066 0.000 0.280 372 G HA3 -0.175 3.825 3.960 0.066 0.000 0.280 372 G C -0.245 174.670 174.900 0.025 0.000 1.029 372 G CA 0.295 45.399 45.100 0.007 0.000 0.840 372 G HN 0.709 nan 8.290 nan 0.000 0.505 373 Q N -0.861 118.957 119.800 0.030 0.000 2.235 373 Q HA 0.415 4.794 4.340 0.066 0.000 0.256 373 Q C -1.368 174.659 176.000 0.044 0.000 0.951 373 Q CA -2.024 53.812 55.803 0.056 0.000 0.890 373 Q CB 1.899 30.691 28.738 0.090 0.000 1.279 373 Q HN 0.248 nan 8.270 nan 0.000 0.444 374 P HA -0.030 nan 4.420 nan 0.000 0.241 374 P C -0.133 177.200 177.300 0.055 0.000 1.191 374 P CA 0.586 63.711 63.100 0.041 0.000 0.771 374 P CB 0.604 32.327 31.700 0.037 0.000 0.929 375 S N -1.799 113.946 115.700 0.076 0.000 2.556 375 S HA 0.478 4.988 4.470 0.066 0.000 0.271 375 S C 0.672 175.346 174.600 0.125 0.000 1.135 375 S CA -0.817 57.444 58.200 0.101 0.000 0.858 375 S CB 2.440 65.699 63.200 0.098 0.000 1.114 375 S HN -0.159 nan 8.310 nan 0.000 0.468 376 R N 1.458 122.050 120.500 0.154 0.000 2.093 376 R HA 0.158 4.538 4.340 0.066 0.000 0.224 376 R C 2.144 178.577 176.300 0.222 0.000 1.101 376 R CA 1.449 57.654 56.100 0.176 0.000 0.979 376 R CB -0.328 30.087 30.300 0.191 0.000 0.877 376 R HN 0.770 nan 8.270 nan 0.000 0.441 377 K N 0.349 120.880 120.400 0.219 0.000 2.063 377 K HA -0.201 4.158 4.320 0.066 0.000 0.208 377 K C 2.060 178.795 176.600 0.225 0.000 1.048 377 K CA 1.650 58.060 56.287 0.205 0.000 0.928 377 K CB -0.031 32.553 32.500 0.139 0.000 0.713 377 K HN 0.156 nan 8.250 nan 0.000 0.442 378 R N -0.167 120.454 120.500 0.201 0.000 2.075 378 R HA -0.082 4.298 4.340 0.066 0.000 0.232 378 R C 2.410 178.909 176.300 0.332 0.000 1.126 378 R CA 1.193 57.465 56.100 0.288 0.000 0.963 378 R CB -0.335 30.090 30.300 0.208 0.000 0.858 378 R HN 0.284 nan 8.270 nan 0.000 0.435 379 A N 1.158 124.107 122.820 0.215 0.000 1.892 379 A HA -0.229 4.130 4.320 0.066 0.000 0.218 379 A C 2.353 180.033 177.584 0.161 0.000 1.188 379 A CA 2.045 54.177 52.037 0.158 0.000 0.631 379 A CB -0.859 18.209 19.000 0.113 0.000 0.822 379 A HN 0.448 nan 8.150 nan 0.000 0.447 380 A N -1.659 121.287 122.820 0.210 0.000 1.902 380 A HA -0.149 4.211 4.320 0.066 0.000 0.217 380 A C 1.986 179.684 177.584 0.191 0.000 1.181 380 A CA 1.708 53.867 52.037 0.203 0.000 0.623 380 A CB -0.926 18.221 19.000 0.245 0.000 0.818 380 A HN 0.949 nan 8.150 nan 0.000 0.443 381 W N 0.796 122.137 121.300 0.069 0.000 2.354 381 W HA -0.181 4.518 4.660 0.065 0.000 0.315 381 W C 1.723 178.268 176.519 0.044 0.000 1.206 381 W CA 1.969 59.344 57.345 0.051 0.000 1.290 381 W CB -0.463 29.024 29.460 0.044 0.000 1.152 381 W HN 0.283 nan 8.180 nan 0.000 0.489 382 I N 1.182 121.580 120.570 -0.287 0.000 2.163 382 I HA -0.342 3.868 4.170 0.066 0.000 0.243 382 I C 2.692 178.633 176.117 -0.293 0.000 1.085 382 I CA 1.699 62.688 61.300 -0.518 0.000 1.347 382 I CB -1.263 36.595 38.000 -0.236 0.000 1.044 382 I HN 0.158 nan 8.210 nan 0.000 0.408 383 A N 1.007 123.757 122.820 -0.118 0.000 1.892 383 A HA -0.286 4.073 4.320 0.066 0.000 0.218 383 A C 2.473 180.009 177.584 -0.079 0.000 1.188 383 A CA 2.883 54.881 52.037 -0.065 0.000 0.631 383 A CB -1.356 17.647 19.000 0.005 0.000 0.822 383 A HN 0.557 nan 8.150 nan 0.000 0.447 384 T N -2.962 111.545 114.554 -0.079 0.000 2.821 384 T HA -0.068 4.322 4.350 0.066 0.000 0.267 384 T C 1.691 176.321 174.700 -0.116 0.000 1.046 384 T CA 1.393 63.458 62.100 -0.059 0.000 1.139 384 T CB -0.729 68.137 68.868 -0.003 0.000 0.871 384 T HN 0.063 nan 8.240 nan 0.000 0.454 385 V N 1.628 121.389 119.914 -0.255 0.000 2.343 385 V HA -0.126 4.034 4.120 0.066 0.000 0.247 385 V C 2.854 178.844 176.094 -0.174 0.000 1.051 385 V CA 1.713 63.852 62.300 -0.268 0.000 1.036 385 V CB -0.639 30.870 31.823 -0.523 0.000 0.654 385 V HN 0.432 nan 8.190 nan 0.000 0.451 386 M N -0.345 119.152 119.600 -0.172 0.000 2.175 386 M HA -0.063 4.456 4.480 0.066 0.000 0.264 386 M C 2.315 178.582 176.300 -0.057 0.000 1.063 386 M CA 2.059 57.298 55.300 -0.102 0.000 1.119 386 M CB -1.384 31.162 32.600 -0.091 0.000 1.377 386 M HN 0.409 nan 8.290 nan 0.000 0.415 387 A N -0.279 122.512 122.820 -0.048 0.000 1.970 387 A HA 0.323 4.682 4.320 0.066 0.000 0.216 387 A C 1.788 179.365 177.584 -0.012 0.000 1.170 387 A CA 1.425 53.452 52.037 -0.017 0.000 0.645 387 A CB -0.970 18.027 19.000 -0.005 0.000 0.816 387 A HN 0.524 nan 8.150 nan 0.000 0.447 388 G N -0.213 108.574 108.800 -0.021 0.000 2.634 388 G HA2 -0.391 3.609 3.960 0.066 0.000 0.309 388 G HA3 -0.391 3.609 3.960 0.066 0.000 0.309 388 G C 0.755 175.657 174.900 0.003 0.000 1.265 388 G CA 0.591 45.685 45.100 -0.009 0.000 0.998 388 G HN 0.344 nan 8.290 nan 0.000 0.551 389 E N 0.872 121.076 120.200 0.007 0.000 2.204 389 E HA -0.069 4.321 4.350 0.066 0.000 0.195 389 E C 2.476 179.085 176.600 0.015 0.000 0.990 389 E CA 1.291 57.698 56.400 0.012 0.000 0.821 389 E CB -0.240 29.467 29.700 0.012 0.000 0.750 389 E HN 0.680 nan 8.360 nan 0.000 0.477 390 K N 0.456 120.865 120.400 0.014 0.000 2.442 390 K HA 0.009 4.369 4.320 0.066 0.000 0.198 390 K C 1.873 178.487 176.600 0.024 0.000 1.042 390 K CA 0.707 57.006 56.287 0.019 0.000 0.958 390 K CB 0.029 32.541 32.500 0.020 0.000 0.766 390 K HN 0.014 nan 8.250 nan 0.000 0.474 391 A N 1.706 124.539 122.820 0.022 0.000 2.119 391 A HA -0.071 4.288 4.320 0.066 0.000 0.217 391 A C 0.502 178.104 177.584 0.030 0.000 1.153 391 A CA 0.536 52.590 52.037 0.027 0.000 0.692 391 A CB -0.099 18.915 19.000 0.024 0.000 0.799 391 A HN 0.142 nan 8.150 nan 0.000 0.458 392 K N -0.091 120.324 120.400 0.026 0.000 2.419 392 K HA 0.308 4.667 4.320 0.066 0.000 0.282 392 K C 1.026 177.643 176.600 0.028 0.000 1.056 392 K CA 0.597 56.899 56.287 0.026 0.000 1.035 392 K CB -0.071 32.443 32.500 0.022 0.000 0.921 392 K HN 0.567 nan 8.250 nan 0.000 0.472 393 G N 1.636 110.455 108.800 0.032 0.000 2.179 393 G HA2 -0.308 3.692 3.960 0.066 0.000 0.260 393 G HA3 -0.308 3.692 3.960 0.066 0.000 0.260 393 G C 0.263 175.187 174.900 0.040 0.000 0.977 393 G CA 0.123 45.244 45.100 0.034 0.000 0.641 393 G HN 0.800 nan 8.290 nan 0.000 0.533 394 A N -0.727 122.118 122.820 0.043 0.000 2.259 394 A HA 0.906 5.266 4.320 0.066 0.000 0.278 394 A C 0.797 178.416 177.584 0.057 0.000 1.107 394 A CA 0.288 52.355 52.037 0.051 0.000 0.828 394 A CB 0.963 19.993 19.000 0.050 0.000 1.111 394 A HN 1.865 nan 8.150 nan 0.000 0.498 395 V N -2.882 117.072 119.914 0.066 0.000 2.850 395 V HA 0.926 5.085 4.120 0.066 0.000 0.315 395 V C 0.036 176.169 176.094 0.064 0.000 1.064 395 V CA -0.217 62.122 62.300 0.065 0.000 0.979 395 V CB 1.092 32.955 31.823 0.066 0.000 1.039 395 V HN 1.755 nan 8.190 nan 0.000 0.452 396 A N 2.203 125.058 122.820 0.058 0.000 2.454 396 A HA 1.042 5.402 4.320 0.066 0.000 0.302 396 A C -0.269 177.348 177.584 0.054 0.000 1.079 396 A CA -0.359 51.718 52.037 0.067 0.000 0.731 396 A CB 1.778 20.836 19.000 0.097 0.000 1.299 396 A HN 2.347 nan 8.150 nan 0.000 0.413 397 A N 0.269 123.125 122.820 0.060 0.000 2.386 397 A HA 0.829 5.189 4.320 0.066 0.000 0.311 397 A C -0.334 177.281 177.584 0.051 0.000 1.068 397 A CA -0.204 51.874 52.037 0.068 0.000 0.743 397 A CB 1.525 20.603 19.000 0.130 0.000 1.258 397 A HN 1.672 nan 8.150 nan 0.000 0.429 398 S N 0.297 115.996 115.700 -0.002 0.000 2.502 398 S HA 0.442 4.952 4.470 0.066 0.000 0.304 398 S C 0.358 174.911 174.600 -0.079 0.000 1.097 398 S CA -0.138 57.984 58.200 -0.131 0.000 1.045 398 S CB 1.118 64.010 63.200 -0.515 0.000 1.019 398 S HN 0.769 nan 8.310 nan 0.000 0.481 399 D N 3.416 123.753 120.400 -0.106 0.000 2.348 399 D HA 0.212 4.892 4.640 0.066 0.000 0.216 399 D C 0.531 176.725 176.300 -0.176 0.000 0.970 399 D CA 0.524 54.448 54.000 -0.127 0.000 0.889 399 D CB 0.010 40.739 40.800 -0.119 0.000 0.912 399 D HN 0.528 nan 8.370 nan 0.000 0.524 400 A N -0.536 122.142 122.820 -0.237 0.000 2.564 400 A HA 0.576 4.936 4.320 0.066 0.000 0.288 400 A C -0.730 176.631 177.584 -0.373 0.000 1.164 400 A CA -1.054 50.746 52.037 -0.395 0.000 0.712 400 A CB 0.474 19.139 19.000 -0.558 0.000 1.303 400 A HN 0.136 nan 8.150 nan 0.000 0.418 401 F N -0.835 118.997 119.950 -0.197 0.000 2.545 401 F HA 0.592 5.160 4.527 0.068 0.000 0.348 401 F C -0.541 175.162 175.800 -0.162 0.000 1.163 401 F CA -1.046 56.857 58.000 -0.161 0.000 1.331 401 F CB -0.480 38.493 39.000 -0.045 0.000 1.138 401 F HN 0.262 nan 8.300 nan 0.000 0.602 402 F N 3.574 123.773 119.950 0.415 0.000 2.494 402 F HA 0.237 4.805 4.527 0.068 0.000 0.369 402 F C -1.350 174.679 175.800 0.381 0.000 1.098 402 F CA -1.830 56.368 58.000 0.331 0.000 1.154 402 F CB -0.077 39.087 39.000 0.272 0.000 1.103 402 F HN 0.361 nan 8.300 nan 0.000 0.549 403 P HA -0.054 nan 4.420 nan 0.000 0.222 403 P C -0.296 176.851 177.300 -0.255 0.000 1.153 403 P CA 1.235 64.462 63.100 0.212 0.000 0.798 403 P CB 0.303 32.136 31.700 0.221 0.000 0.796 404 F N -1.938 118.157 119.950 0.240 0.000 2.613 404 F HA 0.391 4.958 4.527 0.066 0.000 0.314 404 F C -1.730 174.142 175.800 0.120 0.000 1.075 404 F CA -2.430 55.656 58.000 0.142 0.000 0.945 404 F CB 0.888 39.953 39.000 0.110 0.000 1.310 404 F HN -0.391 nan 8.300 nan 0.000 0.467 405 P HA -0.120 nan 4.420 nan 0.000 0.222 405 P C 0.985 178.333 177.300 0.081 0.000 1.147 405 P CA 1.362 64.527 63.100 0.108 0.000 0.790 405 P CB -0.040 31.702 31.700 0.070 0.000 0.780 406 D N -0.365 120.116 120.400 0.134 0.000 2.149 406 D HA -0.180 4.500 4.640 0.066 0.000 0.194 406 D C 1.508 177.857 176.300 0.082 0.000 1.001 406 D CA 1.704 55.755 54.000 0.085 0.000 0.849 406 D CB -1.235 39.601 40.800 0.061 0.000 0.939 406 D HN 0.071 nan 8.370 nan 0.000 0.449 407 S N -0.359 115.420 115.700 0.132 0.000 2.382 407 S HA -0.062 4.447 4.470 0.066 0.000 0.228 407 S C 1.753 176.315 174.600 -0.065 0.000 1.027 407 S CA 0.629 58.914 58.200 0.141 0.000 0.991 407 S CB -0.352 63.078 63.200 0.385 0.000 0.823 407 S HN 0.213 nan 8.310 nan 0.000 0.469 408 L N 1.745 122.798 121.223 -0.284 0.000 2.109 408 L HA 0.050 4.430 4.340 0.066 0.000 0.207 408 L C 2.225 179.012 176.870 -0.138 0.000 1.086 408 L CA 1.619 56.220 54.840 -0.399 0.000 0.760 408 L CB -0.537 41.258 42.059 -0.440 0.000 0.910 408 L HN 0.261 nan 8.230 nan 0.000 0.437 409 E N -0.455 119.708 120.200 -0.061 0.000 2.110 409 E HA -0.234 4.155 4.350 0.066 0.000 0.193 409 E C 2.231 178.839 176.600 0.014 0.000 0.988 409 E CA 1.484 57.877 56.400 -0.013 0.000 0.804 409 E CB -0.148 29.555 29.700 0.006 0.000 0.745 409 E HN 0.566 nan 8.360 nan 0.000 0.458 410 I N 0.567 121.158 120.570 0.035 0.000 2.179 410 I HA -0.310 3.900 4.170 0.066 0.000 0.242 410 I C 2.229 178.382 176.117 0.060 0.000 1.088 410 I CA 0.971 62.315 61.300 0.073 0.000 1.357 410 I CB -0.185 37.890 38.000 0.126 0.000 1.051 410 I HN 0.200 nan 8.210 nan 0.000 0.409 411 L N 0.283 121.529 121.223 0.039 0.000 2.046 411 L HA -0.205 4.175 4.340 0.066 0.000 0.208 411 L C 2.831 179.716 176.870 0.025 0.000 1.077 411 L CA 1.405 56.266 54.840 0.035 0.000 0.747 411 L CB -0.832 41.243 42.059 0.026 0.000 0.896 411 L HN 0.241 nan 8.230 nan 0.000 0.432 412 A N -0.442 122.383 122.820 0.009 0.000 1.902 412 A HA -0.243 4.117 4.320 0.066 0.000 0.217 412 A C 2.222 179.820 177.584 0.022 0.000 1.181 412 A CA 1.500 53.546 52.037 0.014 0.000 0.623 412 A CB -0.490 18.514 19.000 0.006 0.000 0.818 412 A HN 0.462 nan 8.150 nan 0.000 0.443 413 Q N -0.785 119.030 119.800 0.026 0.000 2.226 413 Q HA -0.055 4.324 4.340 0.066 0.000 0.204 413 Q C 2.087 178.108 176.000 0.034 0.000 0.975 413 Q CA 1.223 57.045 55.803 0.031 0.000 0.866 413 Q CB -0.318 28.443 28.738 0.038 0.000 0.915 413 Q HN 0.692 nan 8.270 nan 0.000 0.440 414 A N -0.432 122.410 122.820 0.037 0.000 2.208 414 A HA 0.269 4.629 4.320 0.066 0.000 0.209 414 A C 1.468 179.070 177.584 0.029 0.000 1.161 414 A CA 0.856 52.913 52.037 0.034 0.000 0.782 414 A CB -0.116 18.905 19.000 0.035 0.000 0.816 414 A HN 0.446 nan 8.150 nan 0.000 0.477 415 G N -1.658 107.160 108.800 0.029 0.000 2.144 415 G HA2 -0.166 3.833 3.960 0.066 0.000 0.218 415 G HA3 -0.166 3.833 3.960 0.066 0.000 0.218 415 G C 0.137 175.056 174.900 0.032 0.000 0.988 415 G CA -0.039 45.078 45.100 0.029 0.000 0.659 415 G HN 0.692 nan 8.290 nan 0.000 0.522 416 V N 1.543 121.478 119.914 0.035 0.000 2.655 416 V HA 0.273 4.432 4.120 0.066 0.000 0.300 416 V C 1.703 177.823 176.094 0.043 0.000 1.044 416 V CA 1.325 63.649 62.300 0.041 0.000 1.095 416 V CB 1.384 33.233 31.823 0.044 0.000 0.952 416 V HN 0.639 nan 8.190 nan 0.000 0.485 417 K N 3.631 124.061 120.400 0.050 0.000 2.354 417 K HA 0.582 4.941 4.320 0.066 0.000 0.194 417 K C 0.372 177.016 176.600 0.073 0.000 1.045 417 K CA 0.546 56.866 56.287 0.056 0.000 1.026 417 K CB 0.724 33.257 32.500 0.056 0.000 0.866 417 K HN 0.654 nan 8.250 nan 0.000 0.530 418 A N 1.062 123.928 122.820 0.077 0.000 2.574 418 A HA 0.561 4.921 4.320 0.066 0.000 0.297 418 A C -1.235 176.386 177.584 0.061 0.000 1.062 418 A CA -0.581 51.517 52.037 0.100 0.000 0.686 418 A CB 1.906 20.997 19.000 0.152 0.000 1.285 418 A HN 0.248 nan 8.150 nan 0.000 0.403 419 V N -1.029 118.895 119.914 0.017 0.000 2.925 419 V HA 0.928 5.087 4.120 0.066 0.000 0.311 419 V C -0.937 175.007 176.094 -0.250 0.000 1.104 419 V CA -0.807 61.453 62.300 -0.066 0.000 0.954 419 V CB 1.184 32.996 31.823 -0.018 0.000 1.022 419 V HN 1.691 nan 8.190 nan 0.000 0.427 420 V N 3.109 122.853 119.914 -0.284 0.000 2.540 420 V HA 1.019 5.179 4.120 0.066 0.000 0.302 420 V C 0.043 175.849 176.094 -0.480 0.000 1.035 420 V CA 0.489 62.473 62.300 -0.528 0.000 0.873 420 V CB 1.237 32.606 31.823 -0.756 0.000 0.992 420 V HN 2.103 nan 8.190 nan 0.000 0.428 421 A N 7.446 129.934 122.820 -0.553 0.000 2.605 421 A HA 0.920 5.279 4.320 0.066 0.000 0.294 421 A C -3.253 174.223 177.584 -0.181 0.000 1.062 421 A CA -1.276 50.567 52.037 -0.324 0.000 0.682 421 A CB 2.070 20.884 19.000 -0.310 0.000 1.278 421 A HN 0.609 nan 8.150 nan 0.000 0.410 422 P HA 0.455 nan 4.420 nan 0.000 0.272 422 P C -0.372 177.036 177.300 0.180 0.000 1.240 422 P CA -0.027 63.095 63.100 0.038 0.000 0.791 422 P CB 0.504 32.228 31.700 0.040 0.000 0.978 423 L N -0.204 121.110 121.223 0.152 0.000 2.578 423 L HA 0.669 5.048 4.340 0.066 0.000 0.259 423 L C 1.612 178.496 176.870 0.023 0.000 1.082 423 L CA 0.017 54.916 54.840 0.098 0.000 0.843 423 L CB 0.489 42.565 42.059 0.027 0.000 1.535 423 L HN 0.708 nan 8.230 nan 0.000 0.510 424 G N -0.402 108.279 108.800 -0.197 0.000 2.227 424 G HA2 -0.209 3.791 3.960 0.066 0.000 0.168 424 G HA3 -0.209 3.791 3.960 0.066 0.000 0.168 424 G C 0.137 174.521 174.900 -0.860 0.000 1.006 424 G CA 0.069 44.978 45.100 -0.319 0.000 0.684 424 G HN 0.520 nan 8.290 nan 0.000 0.489 425 S N 0.435 115.376 115.700 -1.265 0.000 2.580 425 S HA 0.470 4.979 4.470 0.066 0.000 0.274 425 S C 2.184 176.461 174.600 -0.540 0.000 1.329 425 S CA 0.056 57.514 58.200 -1.236 0.000 1.036 425 S CB 0.395 63.032 63.200 -0.940 0.000 0.919 425 S HN 1.114 nan 8.310 nan 0.000 0.515 426 I N 2.330 122.673 120.570 -0.379 0.000 2.623 426 I HA -0.051 4.159 4.170 0.066 0.000 0.261 426 I C 1.542 177.533 176.117 -0.209 0.000 1.204 426 I CA 1.327 62.490 61.300 -0.229 0.000 1.444 426 I CB -0.195 37.714 38.000 -0.152 0.000 1.094 426 I HN 0.507 nan 8.210 nan 0.000 0.451 427 R N 0.803 121.148 120.500 -0.258 0.000 2.552 427 R HA 0.110 4.489 4.340 0.066 0.000 0.314 427 R C 0.772 176.972 176.300 -0.166 0.000 1.041 427 R CA -0.171 55.816 56.100 -0.187 0.000 1.076 427 R CB -0.083 30.096 30.300 -0.202 0.000 1.290 427 R HN 0.294 nan 8.270 nan 0.000 0.563 428 D N 1.968 122.244 120.400 -0.206 0.000 2.133 428 D HA -0.211 4.469 4.640 0.066 0.000 0.195 428 D C 1.337 177.536 176.300 -0.170 0.000 0.997 428 D CA 1.472 55.357 54.000 -0.191 0.000 0.840 428 D CB 0.236 40.913 40.800 -0.205 0.000 0.947 428 D HN 0.378 nan 8.370 nan 0.000 0.452 429 E N 0.228 120.345 120.200 -0.139 0.000 2.085 429 E HA -0.199 4.190 4.350 0.066 0.000 0.194 429 E C 1.992 178.532 176.600 -0.100 0.000 0.994 429 E CA 0.999 57.330 56.400 -0.115 0.000 0.801 429 E CB -0.045 29.602 29.700 -0.088 0.000 0.743 429 E HN 0.294 nan 8.360 nan 0.000 0.453 430 E N 0.244 120.398 120.200 -0.078 0.000 2.107 430 E HA -0.111 4.278 4.350 0.066 0.000 0.191 430 E C 2.093 178.663 176.600 -0.050 0.000 0.982 430 E CA 0.508 56.881 56.400 -0.045 0.000 0.809 430 E CB -0.016 29.679 29.700 -0.008 0.000 0.756 430 E HN 0.015 nan 8.360 nan 0.000 0.459 431 V N 0.758 120.631 119.914 -0.068 0.000 2.295 431 V HA -0.245 3.914 4.120 0.066 0.000 0.246 431 V C 2.108 178.109 176.094 -0.155 0.000 1.049 431 V CA 1.606 63.866 62.300 -0.067 0.000 1.024 431 V CB -0.354 31.463 31.823 -0.010 0.000 0.648 431 V HN 0.262 nan 8.190 nan 0.000 0.447 432 I N -0.471 119.951 120.570 -0.246 0.000 2.202 432 I HA -0.159 4.050 4.170 0.066 0.000 0.242 432 I C 2.621 178.641 176.117 -0.162 0.000 1.091 432 I CA 1.179 62.294 61.300 -0.308 0.000 1.368 432 I CB -0.427 37.374 38.000 -0.332 0.000 1.058 432 I HN 0.278 nan 8.210 nan 0.000 0.410 433 E N 0.833 120.964 120.200 -0.115 0.000 2.118 433 E HA -0.259 4.130 4.350 0.066 0.000 0.195 433 E C 2.001 178.571 176.600 -0.050 0.000 0.992 433 E CA 1.133 57.491 56.400 -0.071 0.000 0.804 433 E CB -0.237 29.430 29.700 -0.055 0.000 0.741 433 E HN 0.253 nan 8.360 nan 0.000 0.458 434 K N 1.209 121.580 120.400 -0.047 0.000 2.026 434 K HA -0.037 4.323 4.320 0.066 0.000 0.208 434 K C 1.932 178.519 176.600 -0.023 0.000 1.048 434 K CA 1.482 57.752 56.287 -0.028 0.000 0.929 434 K CB -0.591 31.895 32.500 -0.023 0.000 0.713 434 K HN 0.054 nan 8.250 nan 0.000 0.439 435 A N 0.984 123.789 122.820 -0.025 0.000 1.883 435 A HA -0.226 4.134 4.320 0.066 0.000 0.217 435 A C 2.290 179.880 177.584 0.010 0.000 1.186 435 A CA 2.022 54.070 52.037 0.018 0.000 0.624 435 A CB -0.682 18.368 19.000 0.083 0.000 0.822 435 A HN 0.428 nan 8.150 nan 0.000 0.444 436 R N -0.376 120.114 120.500 -0.017 0.000 2.080 436 R HA -0.202 4.177 4.340 0.066 0.000 0.236 436 R C 2.276 178.571 176.300 -0.008 0.000 1.137 436 R CA 1.904 57.995 56.100 -0.015 0.000 0.943 436 R CB -0.391 29.891 30.300 -0.031 0.000 0.846 436 R HN 0.723 nan 8.270 nan 0.000 0.431 437 E N 0.360 120.553 120.200 -0.012 0.000 2.070 437 E HA -0.214 4.175 4.350 0.066 0.000 0.197 437 E C 1.849 178.449 176.600 0.000 0.000 1.004 437 E CA 1.559 57.955 56.400 -0.007 0.000 0.805 437 E CB -0.077 29.619 29.700 -0.008 0.000 0.744 437 E HN 0.430 nan 8.360 nan 0.000 0.451 438 L N -0.567 120.657 121.223 0.002 0.000 2.554 438 L HA 0.123 4.502 4.340 0.066 0.000 0.226 438 L C 1.353 178.232 176.870 0.014 0.000 1.137 438 L CA 0.378 55.223 54.840 0.008 0.000 0.863 438 L CB -0.054 42.009 42.059 0.006 0.000 0.985 438 L HN 0.386 nan 8.230 nan 0.000 0.451 439 G N 1.677 110.486 108.800 0.015 0.000 2.221 439 G HA2 -0.313 3.686 3.960 0.066 0.000 0.265 439 G HA3 -0.313 3.686 3.960 0.066 0.000 0.265 439 G C -0.032 174.887 174.900 0.032 0.000 1.041 439 G CA 0.316 45.428 45.100 0.021 0.000 0.807 439 G HN 0.377 nan 8.290 nan 0.000 0.502 440 I N 0.804 121.398 120.570 0.040 0.000 2.392 440 I HA 0.548 4.758 4.170 0.066 0.000 0.295 440 I C 0.378 176.546 176.117 0.086 0.000 0.985 440 I CA -0.622 60.714 61.300 0.059 0.000 1.221 440 I CB 1.317 39.347 38.000 0.051 0.000 1.366 440 I HN 0.048 nan 8.210 nan 0.000 0.467 441 T N 7.610 122.220 114.554 0.095 0.000 2.817 441 T HA 0.289 4.679 4.350 0.066 0.000 0.293 441 T C -0.815 173.973 174.700 0.145 0.000 0.964 441 T CA 0.136 62.294 62.100 0.097 0.000 1.085 441 T CB 0.348 69.283 68.868 0.112 0.000 0.921 441 T HN 0.322 nan 8.240 nan 0.000 0.502 442 F N 3.899 123.817 119.950 -0.052 0.000 2.477 442 F HA 0.531 5.098 4.527 0.066 0.000 0.335 442 F C -1.411 174.313 175.800 -0.127 0.000 1.130 442 F CA -1.388 56.605 58.000 -0.013 0.000 0.948 442 F CB 0.861 39.852 39.000 -0.014 0.000 1.154 442 F HN 0.500 nan 8.300 nan 0.000 0.439 443 Y N 4.753 124.954 120.300 -0.164 0.000 2.352 443 Y HA 0.343 4.932 4.550 0.066 0.000 0.339 443 Y C -0.041 175.726 175.900 -0.222 0.000 0.992 443 Y CA -0.801 57.242 58.100 -0.095 0.000 1.100 443 Y CB 1.540 39.906 38.460 -0.157 0.000 1.192 443 Y HN 0.431 nan 8.280 nan 0.000 0.458 444 K N 2.920 123.411 120.400 0.151 0.000 2.276 444 K HA 0.678 5.038 4.320 0.066 0.000 0.285 444 K C -0.519 176.029 176.600 -0.086 0.000 1.062 444 K CA -0.389 55.961 56.287 0.105 0.000 0.918 444 K CB 0.527 33.130 32.500 0.171 0.000 1.055 444 K HN 0.815 nan 8.250 nan 0.000 0.477 445 A N 5.570 128.209 122.820 -0.301 0.000 2.340 445 A HA 0.307 4.666 4.320 0.066 0.000 0.268 445 A C -1.582 175.948 177.584 -0.090 0.000 1.100 445 A CA -1.405 50.386 52.037 -0.411 0.000 0.803 445 A CB 0.228 18.663 19.000 -0.943 0.000 1.043 445 A HN 0.743 nan 8.150 nan 0.000 0.488 446 P HA -0.026 nan 4.420 nan 0.000 0.218 446 P C 0.479 177.784 177.300 0.009 0.000 1.149 446 P CA 1.258 64.376 63.100 0.029 0.000 0.817 446 P CB 0.343 32.066 31.700 0.039 0.000 0.785 447 S N -2.026 113.679 115.700 0.009 0.000 2.588 447 S HA 0.384 4.894 4.470 0.066 0.000 0.269 447 S C -0.947 173.666 174.600 0.022 0.000 1.157 447 S CA -0.906 57.295 58.200 0.002 0.000 0.824 447 S CB 1.549 64.738 63.200 -0.018 0.000 1.126 447 S HN -0.102 nan 8.310 nan 0.000 0.464 448 R N 0.922 121.391 120.500 -0.051 0.000 2.643 448 R HA 0.414 4.793 4.340 0.066 0.000 0.270 448 R C -0.007 176.207 176.300 -0.144 0.000 1.061 448 R CA 0.321 56.333 56.100 -0.147 0.000 1.107 448 R CB 0.437 30.537 30.300 -0.334 0.000 0.999 448 R HN 0.553 nan 8.270 nan 0.000 0.460 449 V N 1.585 121.387 119.914 -0.186 0.000 2.666 449 V HA 0.344 4.503 4.120 0.066 0.000 0.306 449 V C -0.439 175.605 176.094 -0.083 0.000 1.156 449 V CA -0.963 61.237 62.300 -0.167 0.000 1.274 449 V CB -0.279 31.370 31.823 -0.290 0.000 1.536 449 V HN 0.450 nan 8.190 nan 0.000 0.640 450 F N 1.953 121.818 119.950 -0.141 0.000 2.628 450 F HA 0.566 5.131 4.527 0.064 0.000 0.362 450 F C 1.032 176.715 175.800 -0.194 0.000 1.148 450 F CA 0.296 58.176 58.000 -0.201 0.000 1.352 450 F CB 0.475 39.425 39.000 -0.083 0.000 1.081 450 F HN 0.433 nan 8.300 nan 0.000 0.605 451 R N 1.836 122.267 120.500 -0.116 0.000 3.107 451 R HA 0.266 4.646 4.340 0.066 0.000 0.251 451 R C -1.294 174.909 176.300 -0.162 0.000 1.818 451 R CA -0.442 55.602 56.100 -0.093 0.000 1.228 451 R CB -0.063 30.179 30.300 -0.097 0.000 1.459 451 R HN 0.653 nan 8.270 nan 0.000 0.520 452 H N 0.000 119.046 119.070 -0.040 0.000 2.539 452 H HA 0.000 4.594 4.556 0.063 0.000 0.296 452 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 452 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 452 H HN 0.000 nan 8.280 nan 0.000 0.496