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 3hxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTAMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG F 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 K N 1.692 122.061 120.400 -0.052 0.000 2.270 2 K HA 0.482 4.800 4.320 -0.003 0.000 0.276 2 K C 0.710 177.272 176.600 -0.063 0.000 1.023 2 K CA -0.093 56.163 56.287 -0.052 0.000 0.955 2 K CB 0.851 33.310 32.500 -0.068 0.000 0.975 2 K HN 0.785 nan 8.250 nan 0.000 0.471 3 S N 1.219 116.896 115.700 -0.040 0.000 2.608 3 S HA 0.026 4.494 4.470 -0.003 0.000 0.261 3 S C 1.185 175.751 174.600 -0.056 0.000 1.314 3 S CA -0.477 57.698 58.200 -0.041 0.000 0.992 3 S CB 1.182 64.367 63.200 -0.025 0.000 0.935 3 S HN 0.563 nan 8.310 nan 0.000 0.564 4 T N 1.693 116.211 114.554 -0.060 0.000 2.720 4 T HA -0.094 4.254 4.350 -0.003 0.000 0.268 4 T C 2.155 176.827 174.700 -0.048 0.000 1.037 4 T CA 1.703 63.761 62.100 -0.069 0.000 1.144 4 T CB -0.976 67.845 68.868 -0.077 0.000 0.864 4 T HN 0.815 nan 8.240 nan 0.000 0.444 5 A N 1.481 124.282 122.820 -0.031 0.000 1.902 5 A HA -0.148 4.170 4.320 -0.003 0.000 0.217 5 A C 2.188 179.780 177.584 0.013 0.000 1.181 5 A CA 1.713 53.745 52.037 -0.009 0.000 0.623 5 A CB -0.540 18.457 19.000 -0.006 0.000 0.818 5 A HN 0.577 nan 8.150 nan 0.000 0.443 6 E N -0.453 119.754 120.200 0.012 0.000 2.106 6 E HA -0.119 4.229 4.350 -0.003 0.000 0.192 6 E C 1.840 178.485 176.600 0.074 0.000 0.984 6 E CA 1.111 57.535 56.400 0.040 0.000 0.806 6 E CB -0.249 29.468 29.700 0.028 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.458 7 I N 0.694 121.280 120.570 0.026 0.000 2.252 7 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 7 I C 2.703 178.899 176.117 0.131 0.000 1.102 7 I CA 0.849 62.173 61.300 0.039 0.000 1.385 7 I CB -0.220 37.699 38.000 -0.134 0.000 1.064 7 I HN 0.029 nan 8.210 nan 0.000 0.414 8 R N 0.801 121.333 120.500 0.053 0.000 2.083 8 R HA -0.283 4.056 4.340 -0.003 0.000 0.237 8 R C 2.363 178.754 176.300 0.151 0.000 1.137 8 R CA 2.087 58.221 56.100 0.057 0.000 0.951 8 R CB -0.215 30.087 30.300 0.003 0.000 0.851 8 R HN 0.230 nan 8.270 nan 0.000 0.434 9 Q N 0.134 120.013 119.800 0.131 0.000 2.119 9 Q HA -0.029 4.309 4.340 -0.003 0.000 0.201 9 Q C 1.798 177.918 176.000 0.200 0.000 0.972 9 Q CA 2.009 57.897 55.803 0.141 0.000 0.847 9 Q CB -0.234 28.563 28.738 0.097 0.000 0.903 9 Q HN 0.453 nan 8.270 nan 0.000 0.433 10 A N -0.422 122.549 122.820 0.251 0.000 1.902 10 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 10 A C 2.010 179.766 177.584 0.286 0.000 1.181 10 A CA 1.313 53.540 52.037 0.316 0.000 0.623 10 A CB -1.001 18.263 19.000 0.439 0.000 0.818 10 A HN 0.571 nan 8.150 nan 0.000 0.443 11 F N 0.631 120.684 119.950 0.171 0.000 2.095 11 F HA -0.170 4.356 4.527 -0.003 0.000 0.298 11 F C 1.902 177.796 175.800 0.158 0.000 1.104 11 F CA 1.909 59.959 58.000 0.084 0.000 1.232 11 F CB -0.199 38.844 39.000 0.072 0.000 0.987 11 F HN 0.146 nan 8.300 nan 0.000 0.475 12 L N -0.051 121.401 121.223 0.381 0.000 2.083 12 L HA -0.215 4.124 4.340 -0.003 0.000 0.209 12 L C 2.117 179.073 176.870 0.143 0.000 1.083 12 L CA 1.311 56.306 54.840 0.259 0.000 0.752 12 L CB -0.852 41.342 42.059 0.224 0.000 0.899 12 L HN 0.102 nan 8.230 nan 0.000 0.433 13 D N -0.234 120.251 120.400 0.142 0.000 2.117 13 D HA -0.216 4.422 4.640 -0.003 0.000 0.197 13 D C 1.884 178.223 176.300 0.066 0.000 0.987 13 D CA 1.153 55.240 54.000 0.145 0.000 0.829 13 D CB -0.214 40.700 40.800 0.191 0.000 0.961 13 D HN 0.210 nan 8.370 nan 0.000 0.460 14 F N 0.546 120.335 119.950 -0.269 0.000 2.069 14 F HA -0.232 4.293 4.527 -0.004 0.000 0.298 14 F C 2.034 177.372 175.800 -0.770 0.000 1.113 14 F CA 1.451 58.986 58.000 -0.775 0.000 1.214 14 F CB -0.417 37.774 39.000 -1.348 0.000 0.978 14 F HN -0.158 nan 8.300 nan 0.000 0.474 15 F N -0.409 119.227 119.950 -0.523 0.000 2.259 15 F HA -0.093 4.432 4.527 -0.003 0.000 0.298 15 F C 2.534 178.123 175.800 -0.350 0.000 1.088 15 F CA 1.698 59.272 58.000 -0.710 0.000 1.358 15 F CB -1.153 37.352 39.000 -0.826 0.000 1.040 15 F HN 0.140 nan 8.300 nan 0.000 0.505 16 H N 0.087 119.102 119.070 -0.093 0.000 2.352 16 H HA -0.163 4.391 4.556 -0.003 0.000 0.299 16 H C 2.381 177.657 175.328 -0.087 0.000 1.097 16 H CA 1.949 57.978 56.048 -0.032 0.000 1.311 16 H CB -0.276 29.485 29.762 -0.002 0.000 1.377 16 H HN 0.161 nan 8.280 nan 0.000 0.504 17 S N -0.522 115.059 115.700 -0.198 0.000 2.474 17 S HA -0.062 4.406 4.470 -0.003 0.000 0.235 17 S C 1.361 175.774 174.600 -0.312 0.000 0.997 17 S CA 0.664 58.719 58.200 -0.241 0.000 0.949 17 S CB -0.007 63.108 63.200 -0.141 0.000 0.766 17 S HN 0.263 nan 8.310 nan 0.000 0.517 18 K N 1.099 121.254 120.400 -0.409 0.000 2.500 18 K HA 0.332 4.651 4.320 -0.003 0.000 0.206 18 K C 1.176 177.725 176.600 -0.084 0.000 1.034 18 K CA 0.395 56.489 56.287 -0.321 0.000 1.179 18 K CB -0.320 31.754 32.500 -0.709 0.000 0.884 18 K HN 0.552 nan 8.250 nan 0.000 0.493 19 G N 1.361 110.084 108.800 -0.129 0.000 2.159 19 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.256 19 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.256 19 G C -0.375 174.462 174.900 -0.105 0.000 0.977 19 G CA 0.066 45.090 45.100 -0.127 0.000 0.652 19 G HN 0.488 nan 8.290 nan 0.000 0.531 20 H N 0.041 119.051 119.070 -0.100 0.000 2.646 20 H HA 0.518 5.072 4.556 -0.003 0.000 0.325 20 H C 0.567 175.900 175.328 0.008 0.000 1.075 20 H CA -0.026 56.009 56.048 -0.021 0.000 1.421 20 H CB 1.189 30.950 29.762 -0.001 0.000 1.461 20 H HN 0.341 nan 8.280 nan 0.000 0.525 21 Q N 2.621 122.432 119.800 0.018 0.000 2.271 21 Q HA 0.132 4.470 4.340 -0.003 0.000 0.273 21 Q C -0.955 175.021 176.000 -0.041 0.000 1.051 21 Q CA -0.200 55.541 55.803 -0.103 0.000 0.901 21 Q CB 0.318 28.710 28.738 -0.576 0.000 1.174 21 Q HN 0.508 nan 8.270 nan 0.000 0.385 22 V N 5.961 125.905 119.914 0.049 0.000 2.439 22 V HA 0.206 4.324 4.120 -0.003 0.000 0.271 22 V C -0.158 175.948 176.094 0.021 0.000 1.040 22 V CA -0.357 61.978 62.300 0.059 0.000 1.002 22 V CB 0.775 32.615 31.823 0.028 0.000 1.000 22 V HN 0.610 nan 8.190 nan 0.000 0.477 23 V N 4.541 124.508 119.914 0.089 0.000 2.513 23 V HA 0.688 4.807 4.120 -0.003 0.000 0.299 23 V C 0.607 176.775 176.094 0.124 0.000 1.035 23 V CA -0.777 61.596 62.300 0.120 0.000 0.889 23 V CB 1.760 33.749 31.823 0.277 0.000 0.988 23 V HN 0.976 nan 8.190 nan 0.000 0.440 24 A N 3.100 125.966 122.820 0.077 0.000 2.483 24 A HA 0.401 4.719 4.320 -0.003 0.000 0.238 24 A C 0.784 178.392 177.584 0.039 0.000 1.070 24 A CA 0.304 52.373 52.037 0.054 0.000 0.770 24 A CB 0.231 19.252 19.000 0.035 0.000 1.008 24 A HN 1.003 nan 8.150 nan 0.000 0.497 25 S N 1.153 116.870 115.700 0.029 0.000 2.558 25 S HA 0.250 4.719 4.470 -0.003 0.000 0.293 25 S C 0.909 175.496 174.600 -0.022 0.000 1.292 25 S CA 0.143 58.342 58.200 -0.003 0.000 1.063 25 S CB -0.277 62.916 63.200 -0.012 0.000 0.831 25 S HN 1.644 nan 8.310 nan 0.000 0.499 26 S N 4.078 119.742 115.700 -0.061 0.000 2.624 26 S HA 0.410 4.879 4.470 -0.003 0.000 0.263 26 S C 0.475 175.067 174.600 -0.015 0.000 1.287 26 S CA -0.432 57.733 58.200 -0.058 0.000 0.990 26 S CB 1.004 64.141 63.200 -0.105 0.000 0.950 26 S HN 0.893 nan 8.310 nan 0.000 0.561 27 S N -0.293 115.414 115.700 0.010 0.000 2.580 27 S HA 0.168 4.636 4.470 -0.003 0.000 0.266 27 S C 1.043 175.674 174.600 0.052 0.000 1.354 27 S CA -0.624 57.605 58.200 0.048 0.000 1.008 27 S CB -0.403 62.834 63.200 0.060 0.000 0.898 27 S HN 0.649 nan 8.310 nan 0.000 0.555 28 L N 2.105 123.377 121.223 0.082 0.000 2.478 28 L HA 0.171 4.509 4.340 -0.003 0.000 0.223 28 L C -0.253 176.732 176.870 0.192 0.000 1.140 28 L CA 0.148 55.046 54.840 0.096 0.000 0.842 28 L CB 0.103 42.197 42.059 0.059 0.000 0.953 28 L HN 0.362 nan 8.230 nan 0.000 0.452 29 V N 1.234 121.251 119.914 0.173 0.000 2.350 29 V HA 0.316 4.434 4.120 -0.003 0.000 0.285 29 V C -2.070 174.106 176.094 0.138 0.000 1.014 29 V CA -1.554 60.869 62.300 0.205 0.000 0.831 29 V CB 1.271 33.217 31.823 0.205 0.000 1.000 29 V HN -0.010 nan 8.190 nan 0.000 0.433 30 P HA 0.205 nan 4.420 nan 0.000 0.275 30 P C -0.021 177.341 177.300 0.104 0.000 1.228 30 P CA 0.014 63.168 63.100 0.090 0.000 0.786 30 P CB 1.414 33.150 31.700 0.060 0.000 0.927 31 H N 1.764 120.845 119.070 0.019 0.000 2.553 31 H HA 0.184 4.738 4.556 -0.003 0.000 0.276 31 H C 0.583 175.917 175.328 0.009 0.000 0.979 31 H CA 0.731 56.788 56.048 0.015 0.000 1.268 31 H CB 0.510 30.278 29.762 0.010 0.000 1.450 31 H HN 0.269 nan 8.280 nan 0.000 0.527 32 N N 0.696 119.439 118.700 0.071 0.000 2.433 32 N HA 0.058 4.797 4.740 -0.003 0.000 0.270 32 N C -1.192 174.326 175.510 0.013 0.000 1.354 32 N CA 0.132 53.200 53.050 0.030 0.000 0.889 32 N CB 1.093 39.629 38.487 0.082 0.000 1.285 32 N HN 0.273 nan 8.380 nan 0.000 0.503 33 D N 0.888 121.290 120.400 0.002 0.000 2.330 33 D HA 0.207 4.845 4.640 -0.003 0.000 0.249 33 D C -1.768 174.526 176.300 -0.009 0.000 1.306 33 D CA -1.474 52.530 54.000 0.007 0.000 0.956 33 D CB 1.919 42.734 40.800 0.026 0.000 1.261 33 D HN -0.026 nan 8.370 nan 0.000 0.544 34 P HA -0.076 nan 4.420 nan 0.000 0.226 34 P C 1.109 178.394 177.300 -0.024 0.000 1.153 34 P CA 0.811 63.894 63.100 -0.029 0.000 0.777 34 P CB 0.022 31.706 31.700 -0.027 0.000 0.794 35 T N -3.606 110.941 114.554 -0.012 0.000 3.113 35 T HA 0.113 4.462 4.350 -0.003 0.000 0.256 35 T C 0.540 175.233 174.700 -0.013 0.000 1.131 35 T CA -0.139 61.955 62.100 -0.011 0.000 1.074 35 T CB -0.442 68.427 68.868 0.002 0.000 0.944 35 T HN -0.084 nan 8.240 nan 0.000 0.516 36 L N 1.701 122.917 121.223 -0.012 0.000 2.319 36 L HA 0.553 4.892 4.340 -0.003 0.000 0.281 36 L C 0.611 177.445 176.870 -0.060 0.000 1.005 36 L CA -1.039 53.798 54.840 -0.005 0.000 0.828 36 L CB 1.447 43.527 42.059 0.035 0.000 1.227 36 L HN 0.058 nan 8.230 nan 0.000 0.415 37 L N 5.228 126.378 121.223 -0.122 0.000 1.961 37 L HA 0.270 4.609 4.340 -0.003 0.000 0.209 37 L C -0.266 176.324 176.870 -0.466 0.000 1.075 37 L CA 1.709 56.337 54.840 -0.354 0.000 0.749 37 L CB -0.093 41.718 42.059 -0.413 0.000 0.890 37 L HN 0.479 nan 8.230 nan 0.000 0.433 38 F N -1.260 118.730 119.950 0.067 0.000 2.593 38 F HA 0.379 4.905 4.527 -0.003 0.000 0.320 38 F C 0.416 176.250 175.800 0.057 0.000 1.060 38 F CA -1.311 56.727 58.000 0.062 0.000 0.940 38 F CB 0.639 39.681 39.000 0.070 0.000 1.268 38 F HN -0.380 nan 8.300 nan 0.000 0.475 39 T N 2.086 116.786 114.554 0.243 0.000 2.792 39 T HA 0.036 4.384 4.350 -0.003 0.000 0.286 39 T C 0.798 175.554 174.700 0.093 0.000 0.970 39 T CA 0.183 62.355 62.100 0.119 0.000 1.187 39 T CB -0.211 68.681 68.868 0.039 0.000 0.915 39 T HN 0.643 nan 8.240 nan 0.000 0.529 40 N N 1.189 119.968 118.700 0.131 0.000 2.171 40 N HA 0.402 5.140 4.740 -0.003 0.000 0.212 40 N C -0.278 175.310 175.510 0.130 0.000 1.184 40 N CA -0.457 52.684 53.050 0.152 0.000 0.888 40 N CB 0.788 39.447 38.487 0.286 0.000 1.038 40 N HN 0.612 nan 8.380 nan 0.000 0.517 41 A N -1.384 121.495 122.820 0.099 0.000 2.605 41 A HA 0.677 4.995 4.320 -0.003 0.000 0.294 41 A C 0.933 178.559 177.584 0.071 0.000 1.062 41 A CA -0.472 51.615 52.037 0.084 0.000 0.682 41 A CB 0.559 19.681 19.000 0.204 0.000 1.278 41 A HN 0.029 nan 8.150 nan 0.000 0.410 42 G N 0.706 109.563 108.800 0.095 0.000 2.450 42 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.220 42 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.220 42 G C 1.202 176.281 174.900 0.297 0.000 1.130 42 G CA 1.995 47.245 45.100 0.250 0.000 0.760 42 G HN 1.264 nan 8.290 nan 0.000 0.557 43 M N 0.113 119.935 119.600 0.370 0.000 2.557 43 M HA 0.208 4.686 4.480 -0.003 0.000 0.259 43 M C 1.521 177.996 176.300 0.292 0.000 1.086 43 M CA 1.018 56.579 55.300 0.435 0.000 1.096 43 M CB -1.057 31.843 32.600 0.500 0.000 1.424 43 M HN 0.192 nan 8.290 nan 0.000 0.488 44 N N 1.407 120.209 118.700 0.170 0.000 2.061 44 N HA -0.270 4.469 4.740 -0.003 0.000 0.193 44 N C 1.719 177.224 175.510 -0.009 0.000 1.030 44 N CA 1.796 54.914 53.050 0.113 0.000 0.856 44 N CB -0.356 38.181 38.487 0.084 0.000 1.023 44 N HN 0.811 nan 8.380 nan 0.000 0.424 45 Q N -0.199 119.469 119.800 -0.220 0.000 2.488 45 Q HA -0.034 4.304 4.340 -0.003 0.000 0.211 45 Q C 0.282 175.965 176.000 -0.529 0.000 0.967 45 Q CA 0.970 56.527 55.803 -0.411 0.000 0.926 45 Q CB 0.022 28.412 28.738 -0.580 0.000 0.992 45 Q HN 0.363 nan 8.270 nan 0.000 0.506 46 F N 0.507 120.420 119.950 -0.061 0.000 2.654 46 F HA 0.346 4.872 4.527 -0.002 0.000 0.303 46 F C 1.705 177.498 175.800 -0.012 0.000 1.099 46 F CA -0.778 57.117 58.000 -0.174 0.000 1.270 46 F CB 0.316 39.136 39.000 -0.299 0.000 1.024 46 F HN 0.000 nan 8.300 nan 0.000 0.548 47 K N 0.898 121.445 120.400 0.245 0.000 2.044 47 K HA -0.224 4.094 4.320 -0.003 0.000 0.210 47 K C 1.128 177.858 176.600 0.217 0.000 1.049 47 K CA 2.287 58.761 56.287 0.311 0.000 0.927 47 K CB -0.103 32.515 32.500 0.195 0.000 0.713 47 K HN 0.090 nan 8.250 nan 0.000 0.443 48 D N 0.142 120.592 120.400 0.083 0.000 2.269 48 D HA -0.089 4.549 4.640 -0.003 0.000 0.208 48 D C 1.890 178.168 176.300 -0.037 0.000 0.963 48 D CA 0.636 54.653 54.000 0.028 0.000 0.864 48 D CB 0.087 40.882 40.800 -0.009 0.000 0.936 48 D HN 0.071 nan 8.370 nan 0.000 0.505 49 V N 0.500 120.328 119.914 -0.143 0.000 2.307 49 V HA -0.214 3.905 4.120 -0.003 0.000 0.245 49 V C 2.060 178.021 176.094 -0.222 0.000 1.045 49 V CA 1.186 63.270 62.300 -0.360 0.000 1.024 49 V CB -0.615 30.690 31.823 -0.863 0.000 0.651 49 V HN 0.058 nan 8.190 nan 0.000 0.449 50 F N 0.006 119.983 119.950 0.045 0.000 2.161 50 F HA -0.118 4.407 4.527 -0.003 0.000 0.300 50 F C 2.068 177.911 175.800 0.071 0.000 1.089 50 F CA 1.269 59.344 58.000 0.124 0.000 1.282 50 F CB -0.701 38.410 39.000 0.186 0.000 1.010 50 F HN 0.057 nan 8.300 nan 0.000 0.485 51 L N -0.833 120.522 121.223 0.220 0.000 2.478 51 L HA 0.094 4.432 4.340 -0.003 0.000 0.223 51 L C 1.869 178.781 176.870 0.070 0.000 1.140 51 L CA 0.802 55.722 54.840 0.134 0.000 0.842 51 L CB -0.950 41.173 42.059 0.107 0.000 0.953 51 L HN 0.403 nan 8.230 nan 0.000 0.452 52 G N -0.114 108.706 108.800 0.033 0.000 2.143 52 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.248 52 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.248 52 G C 0.729 175.615 174.900 -0.023 0.000 0.991 52 G CA 0.404 45.499 45.100 -0.007 0.000 0.689 52 G HN 0.348 nan 8.290 nan 0.000 0.522 53 L N -0.588 120.622 121.223 -0.022 0.000 2.416 53 L HA 0.325 4.663 4.340 -0.003 0.000 0.216 53 L C 0.909 177.749 176.870 -0.051 0.000 1.098 53 L CA 0.714 55.540 54.840 -0.024 0.000 0.840 53 L CB 0.263 42.319 42.059 -0.005 0.000 0.981 53 L HN 0.271 nan 8.230 nan 0.000 0.462 54 D N 0.381 120.730 120.400 -0.085 0.000 2.505 54 D HA 0.287 4.925 4.640 -0.003 0.000 0.249 54 D C -0.849 175.341 176.300 -0.184 0.000 1.082 54 D CA -0.469 53.459 54.000 -0.120 0.000 0.839 54 D CB 1.715 42.442 40.800 -0.122 0.000 1.317 54 D HN -0.209 nan 8.370 nan 0.000 0.497 55 K N 2.640 122.933 120.400 -0.178 0.000 2.207 55 K HA 0.544 4.862 4.320 -0.003 0.000 0.255 55 K C -0.485 175.947 176.600 -0.280 0.000 0.941 55 K CA -0.853 55.299 56.287 -0.225 0.000 0.825 55 K CB 1.028 33.435 32.500 -0.155 0.000 1.119 55 K HN 0.317 nan 8.250 nan 0.000 0.430 56 R N 1.683 121.938 120.500 -0.410 0.000 2.828 56 R HA 0.271 4.610 4.340 -0.003 0.000 0.264 56 R C 0.386 176.416 176.300 -0.449 0.000 1.022 56 R CA -0.867 54.889 56.100 -0.573 0.000 1.021 56 R CB 0.594 30.207 30.300 -1.144 0.000 1.163 56 R HN 0.650 nan 8.270 nan 0.000 0.494 57 N N 0.555 119.025 118.700 -0.382 0.000 2.515 57 N HA -0.034 4.704 4.740 -0.003 0.000 0.185 57 N C -0.254 175.237 175.510 -0.032 0.000 1.109 57 N CA 0.674 53.645 53.050 -0.132 0.000 0.903 57 N CB -0.066 38.422 38.487 0.002 0.000 0.969 57 N HN 0.437 nan 8.380 nan 0.000 0.450 58 Y N -2.205 118.108 120.300 0.022 0.000 2.509 58 Y HA 0.571 5.119 4.550 -0.003 0.000 0.341 58 Y C 0.954 176.908 175.900 0.091 0.000 1.038 58 Y CA -1.408 56.720 58.100 0.047 0.000 1.089 58 Y CB 0.948 39.448 38.460 0.067 0.000 1.241 58 Y HN -0.119 nan 8.280 nan 0.000 0.468 59 S N 0.652 116.494 115.700 0.238 0.000 2.559 59 S HA 0.350 4.818 4.470 -0.003 0.000 0.226 59 S C -0.047 174.617 174.600 0.108 0.000 1.000 59 S CA -0.544 57.777 58.200 0.203 0.000 0.948 59 S CB -0.293 62.953 63.200 0.077 0.000 0.870 59 S HN 0.823 nan 8.310 nan 0.000 0.497 60 R N -0.174 120.382 120.500 0.093 0.000 2.626 60 R HA 0.877 5.215 4.340 -0.003 0.000 0.274 60 R C -1.284 175.005 176.300 -0.018 0.000 1.031 60 R CA -0.878 55.115 56.100 -0.178 0.000 0.898 60 R CB 1.330 31.384 30.300 -0.411 0.000 1.222 60 R HN 0.142 nan 8.270 nan 0.000 0.455 61 A N 0.816 123.658 122.820 0.037 0.000 2.594 61 A HA 0.814 5.132 4.320 -0.003 0.000 0.291 61 A C -1.292 176.466 177.584 0.291 0.000 1.105 61 A CA -0.753 51.366 52.037 0.136 0.000 0.694 61 A CB 2.450 21.481 19.000 0.051 0.000 1.291 61 A HN 0.701 nan 8.150 nan 0.000 0.410 62 T N 0.296 115.006 114.554 0.260 0.000 2.993 62 T HA 0.734 5.082 4.350 -0.003 0.000 0.312 62 T C -0.783 174.117 174.700 0.333 0.000 1.115 62 T CA 0.409 62.640 62.100 0.219 0.000 1.027 62 T CB 1.238 70.140 68.868 0.057 0.000 1.116 62 T HN 1.908 nan 8.240 nan 0.000 0.464 63 T N 0.430 115.228 114.554 0.406 0.000 2.883 63 T HA 0.694 5.043 4.350 -0.003 0.000 0.301 63 T C -0.778 174.025 174.700 0.171 0.000 1.158 63 T CA -0.823 61.468 62.100 0.319 0.000 1.007 63 T CB 1.809 70.919 68.868 0.403 0.000 1.186 63 T HN 0.493 nan 8.240 nan 0.000 0.499 64 S N 1.211 116.957 115.700 0.077 0.000 2.532 64 S HA 0.416 4.884 4.470 -0.003 0.000 0.318 64 S C -0.649 173.913 174.600 -0.064 0.000 1.083 64 S CA -0.548 57.623 58.200 -0.049 0.000 1.131 64 S CB 0.284 63.449 63.200 -0.058 0.000 0.973 64 S HN 0.771 nan 8.310 nan 0.000 0.468 65 Q N 4.206 123.947 119.800 -0.099 0.000 2.278 65 Q HA 0.356 4.694 4.340 -0.003 0.000 0.257 65 Q C 0.036 175.854 176.000 -0.303 0.000 0.928 65 Q CA -0.630 55.093 55.803 -0.133 0.000 0.932 65 Q CB 0.713 29.409 28.738 -0.070 0.000 1.221 65 Q HN 0.764 nan 8.270 nan 0.000 0.434 66 R N 2.101 122.404 120.500 -0.328 0.000 2.401 66 R HA 0.466 4.805 4.340 -0.003 0.000 0.299 66 R C -0.924 175.005 176.300 -0.618 0.000 1.064 66 R CA -0.351 55.386 56.100 -0.606 0.000 1.000 66 R CB 0.137 30.153 30.300 -0.473 0.000 0.973 66 R HN 0.530 nan 8.270 nan 0.000 0.438 67 C N 2.780 121.507 119.300 -0.956 0.000 2.634 67 C HA 0.607 5.066 4.460 -0.003 0.000 0.313 67 C C -0.459 174.140 174.990 -0.652 0.000 1.198 67 C CA -0.762 57.800 59.018 -0.760 0.000 1.605 67 C CB 1.927 29.046 27.740 -1.035 0.000 2.196 67 C HN 0.697 nan 8.230 nan 0.000 0.486 68 V N 2.793 122.576 119.914 -0.217 0.000 2.483 68 V HA 0.504 4.622 4.120 -0.003 0.000 0.297 68 V C -0.244 175.972 176.094 0.203 0.000 1.027 68 V CA -0.465 61.849 62.300 0.023 0.000 0.855 68 V CB 1.615 33.442 31.823 0.006 0.000 0.995 68 V HN 0.828 nan 8.190 nan 0.000 0.424 69 R N 3.794 124.485 120.500 0.319 0.000 2.396 69 R HA 0.650 4.989 4.340 -0.003 0.000 0.292 69 R C 0.219 176.695 176.300 0.293 0.000 1.240 69 R CA -0.087 56.224 56.100 0.352 0.000 1.270 69 R CB 1.337 31.902 30.300 0.442 0.000 1.108 69 R HN 0.786 nan 8.270 nan 0.000 0.573 70 A N 1.017 124.007 122.820 0.282 0.000 2.630 70 A HA 0.506 4.824 4.320 -0.003 0.000 0.287 70 A C 0.179 177.883 177.584 0.201 0.000 1.040 70 A CA -0.090 52.083 52.037 0.226 0.000 0.971 70 A CB 1.016 20.143 19.000 0.212 0.000 1.241 70 A HN 0.686 nan 8.150 nan 0.000 0.558 71 G N -2.523 106.387 108.800 0.184 0.000 2.328 71 G HA2 0.614 4.572 3.960 -0.003 0.000 0.295 71 G HA3 0.614 4.572 3.960 -0.003 0.000 0.295 71 G C 0.348 175.295 174.900 0.079 0.000 1.413 71 G CA 0.571 45.735 45.100 0.107 0.000 0.817 71 G HN 1.961 nan 8.290 nan 0.000 0.546 72 G N 0.172 108.986 108.800 0.024 0.000 2.539 72 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.256 72 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.256 72 G C 1.214 176.094 174.900 -0.033 0.000 1.233 72 G CA 1.142 46.239 45.100 -0.005 0.000 0.936 72 G HN 1.686 nan 8.290 nan 0.000 0.571 73 K N 0.116 120.462 120.400 -0.089 0.000 2.057 73 K HA -0.034 4.285 4.320 -0.003 0.000 0.207 73 K C 1.021 177.388 176.600 -0.388 0.000 1.049 73 K CA 2.064 58.181 56.287 -0.283 0.000 0.931 73 K CB -0.158 32.090 32.500 -0.419 0.000 0.714 73 K HN 0.618 nan 8.250 nan 0.000 0.440 74 H N 0.193 119.306 119.070 0.073 0.000 2.685 74 H HA 0.271 4.825 4.556 -0.003 0.000 0.307 74 H C -1.094 174.321 175.328 0.145 0.000 1.017 74 H CA -0.711 55.411 56.048 0.123 0.000 1.237 74 H CB 0.875 30.753 29.762 0.194 0.000 1.409 74 H HN 0.072 nan 8.280 nan 0.000 0.488 75 N N 2.623 121.442 118.700 0.199 0.000 2.504 75 N HA 0.087 4.825 4.740 -0.003 0.000 0.280 75 N C -0.557 175.030 175.510 0.128 0.000 1.052 75 N CA -0.395 52.752 53.050 0.162 0.000 0.887 75 N CB 1.224 39.773 38.487 0.104 0.000 1.323 75 N HN 0.423 nan 8.380 nan 0.000 0.509 76 D N 3.122 123.613 120.400 0.151 0.000 2.440 76 D HA 0.009 4.648 4.640 -0.003 0.000 0.216 76 D C 1.643 178.003 176.300 0.100 0.000 1.150 76 D CA -0.202 53.850 54.000 0.086 0.000 0.832 76 D CB 0.817 41.698 40.800 0.135 0.000 0.992 76 D HN 0.406 nan 8.370 nan 0.000 0.502 77 L N 1.564 122.862 121.223 0.125 0.000 2.013 77 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 77 L C 1.712 178.668 176.870 0.142 0.000 1.073 77 L CA 1.964 56.891 54.840 0.145 0.000 0.753 77 L CB -0.162 41.961 42.059 0.107 0.000 0.890 77 L HN -0.140 nan 8.230 nan 0.000 0.432 78 E N -0.523 119.724 120.200 0.078 0.000 2.482 78 E HA -0.062 4.286 4.350 -0.003 0.000 0.196 78 E C 1.586 178.214 176.600 0.046 0.000 1.047 78 E CA 0.317 56.752 56.400 0.058 0.000 0.869 78 E CB -0.398 29.294 29.700 -0.014 0.000 0.836 78 E HN 0.626 nan 8.360 nan 0.000 0.520 79 N N 0.407 119.118 118.700 0.018 0.000 2.416 79 N HA -0.025 4.713 4.740 -0.003 0.000 0.177 79 N C 0.411 176.037 175.510 0.192 0.000 1.036 79 N CA 0.130 53.175 53.050 -0.008 0.000 0.901 79 N CB 0.480 38.721 38.487 -0.409 0.000 0.976 79 N HN -0.036 nan 8.380 nan 0.000 0.444 80 V N 0.866 120.907 119.914 0.213 0.000 2.540 80 V HA 0.215 4.333 4.120 -0.003 0.000 0.297 80 V C 1.527 177.670 176.094 0.081 0.000 1.024 80 V CA 0.995 63.418 62.300 0.204 0.000 1.105 80 V CB 0.361 32.339 31.823 0.258 0.000 0.938 80 V HN 0.602 nan 8.190 nan 0.000 0.482 81 G N 4.025 112.791 108.800 -0.057 0.000 2.225 81 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.254 81 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.254 81 G C 0.434 175.124 174.900 -0.350 0.000 0.988 81 G CA 0.710 45.622 45.100 -0.313 0.000 0.625 81 G HN 0.729 nan 8.290 nan 0.000 0.527 82 Y N 1.403 121.690 120.300 -0.023 0.000 2.481 82 Y HA 0.385 4.934 4.550 -0.003 0.000 0.258 82 Y C 1.891 177.807 175.900 0.027 0.000 1.103 82 Y CA 1.188 59.282 58.100 -0.009 0.000 1.287 82 Y CB 0.770 39.225 38.460 -0.008 0.000 1.108 82 Y HN 0.526 nan 8.280 nan 0.000 0.529 83 T N -3.788 110.886 114.554 0.199 0.000 2.887 83 T HA 0.694 5.043 4.350 -0.003 0.000 0.292 83 T C 0.660 175.437 174.700 0.128 0.000 1.087 83 T CA -0.421 61.786 62.100 0.177 0.000 1.009 83 T CB 1.852 70.899 68.868 0.299 0.000 1.203 83 T HN -0.061 nan 8.240 nan 0.000 0.518 84 A N 0.318 123.178 122.820 0.067 0.000 2.275 84 A HA 0.258 4.577 4.320 -0.003 0.000 0.212 84 A C 1.901 179.413 177.584 -0.120 0.000 1.201 84 A CA 0.254 52.320 52.037 0.049 0.000 0.843 84 A CB -0.534 18.465 19.000 -0.002 0.000 0.873 84 A HN 0.877 nan 8.150 nan 0.000 0.492 85 R N -1.696 118.679 120.500 -0.209 0.000 2.469 85 R HA 0.232 4.570 4.340 -0.003 0.000 0.250 85 R C -0.639 175.257 176.300 -0.675 0.000 0.909 85 R CA -0.224 55.614 56.100 -0.437 0.000 1.050 85 R CB -0.135 29.928 30.300 -0.395 0.000 1.256 85 R HN 0.455 nan 8.270 nan 0.000 0.550 86 H N 1.217 120.062 119.070 -0.374 0.000 2.467 86 H HA 0.432 4.986 4.556 -0.003 0.000 0.326 86 H C -0.636 174.471 175.328 -0.368 0.000 1.094 86 H CA -0.469 55.379 56.048 -0.335 0.000 1.253 86 H CB 0.927 30.634 29.762 -0.091 0.000 1.439 86 H HN 0.112 nan 8.280 nan 0.000 0.479 87 H N 0.209 119.339 119.070 0.101 0.000 2.834 87 H HA 0.134 4.689 4.556 -0.003 0.000 0.369 87 H C 0.821 176.330 175.328 0.302 0.000 1.174 87 H CA -0.381 55.800 56.048 0.221 0.000 1.165 87 H CB 1.698 31.613 29.762 0.256 0.000 1.820 87 H HN 0.759 nan 8.280 nan 0.000 0.558 88 T N -1.333 113.522 114.554 0.502 0.000 2.770 88 T HA -0.017 4.331 4.350 -0.003 0.000 0.258 88 T C 0.802 175.795 174.700 0.488 0.000 1.039 88 T CA 0.441 62.793 62.100 0.420 0.000 1.143 88 T CB -0.094 68.957 68.868 0.305 0.000 0.866 88 T HN 0.295 nan 8.240 nan 0.000 0.428 89 F N 3.243 123.384 119.950 0.318 0.000 2.408 89 F HA 0.562 5.087 4.527 -0.003 0.000 0.344 89 F C -0.930 175.045 175.800 0.291 0.000 1.112 89 F CA -1.972 56.131 58.000 0.170 0.000 1.096 89 F CB 0.900 39.918 39.000 0.031 0.000 1.129 89 F HN 0.336 nan 8.300 nan 0.000 0.486 90 F N 1.954 121.575 119.950 -0.549 0.000 2.741 90 F HA 0.567 5.093 4.527 -0.003 0.000 0.313 90 F C -1.823 173.633 175.800 -0.574 0.000 1.153 90 F CA -1.263 56.525 58.000 -0.353 0.000 0.931 90 F CB 1.123 40.120 39.000 -0.005 0.000 1.335 90 F HN 0.335 nan 8.300 nan 0.000 0.460 91 E N 1.913 121.944 120.200 -0.282 0.000 2.179 91 E HA 0.482 4.830 4.350 -0.003 0.000 0.275 91 E C -1.175 175.303 176.600 -0.203 0.000 0.945 91 E CA -0.968 55.215 56.400 -0.362 0.000 0.792 91 E CB 2.206 31.753 29.700 -0.254 0.000 1.125 91 E HN 0.541 nan 8.360 nan 0.000 0.397 92 M N 3.489 122.923 119.600 -0.277 0.000 2.129 92 M HA 0.298 4.776 4.480 -0.003 0.000 0.348 92 M C -0.735 175.363 176.300 -0.336 0.000 1.116 92 M CA -0.577 54.587 55.300 -0.227 0.000 1.022 92 M CB 0.814 33.319 32.600 -0.159 0.000 1.599 92 M HN 0.288 nan 8.290 nan 0.000 0.449 93 L N 3.514 124.387 121.223 -0.583 0.000 2.283 93 L HA 0.546 4.884 4.340 -0.003 0.000 0.287 93 L C 0.573 176.894 176.870 -0.915 0.000 1.073 93 L CA -0.470 53.722 54.840 -1.080 0.000 0.822 93 L CB 0.270 41.184 42.059 -1.907 0.000 1.186 93 L HN 0.770 nan 8.230 nan 0.000 0.436 94 G N 3.051 111.623 108.800 -0.379 0.000 2.482 94 G HA2 0.490 4.448 3.960 -0.003 0.000 0.317 94 G HA3 0.490 4.448 3.960 -0.003 0.000 0.317 94 G C -1.180 173.438 174.900 -0.469 0.000 1.241 94 G CA -0.625 44.261 45.100 -0.356 0.000 0.967 94 G HN 0.611 nan 8.290 nan 0.000 0.482 95 N N -0.203 118.007 118.700 -0.817 0.000 2.272 95 N HA 0.674 5.412 4.740 -0.003 0.000 0.305 95 N C -1.750 173.179 175.510 -0.967 0.000 1.103 95 N CA -0.601 51.858 53.050 -0.984 0.000 0.791 95 N CB 2.371 39.926 38.487 -1.553 0.000 1.356 95 N HN 0.235 nan 8.380 nan 0.000 0.486 96 F N -0.388 119.459 119.950 -0.172 0.000 2.556 96 F HA 0.411 4.936 4.527 -0.003 0.000 0.314 96 F C 0.290 175.685 175.800 -0.675 0.000 1.106 96 F CA -0.906 56.864 58.000 -0.384 0.000 0.911 96 F CB 2.312 40.931 39.000 -0.634 0.000 1.190 96 F HN 0.464 nan 8.300 nan 0.000 0.448 97 S N 3.102 118.487 115.700 -0.525 0.000 2.530 97 S HA 0.598 5.066 4.470 -0.003 0.000 0.322 97 S C -1.085 173.203 174.600 -0.520 0.000 1.085 97 S CA -0.464 57.301 58.200 -0.724 0.000 1.096 97 S CB -0.022 62.546 63.200 -1.054 0.000 0.988 97 S HN 0.472 nan 8.310 nan 0.000 0.466 98 F N 3.707 123.565 119.950 -0.153 0.000 2.425 98 F HA 0.428 4.954 4.527 -0.002 0.000 0.354 98 F C 1.591 177.322 175.800 -0.115 0.000 1.162 98 F CA -0.309 57.591 58.000 -0.167 0.000 1.250 98 F CB 0.483 39.323 39.000 -0.267 0.000 1.579 98 F HN 0.901 nan 8.300 nan 0.000 0.589 99 G N 1.052 109.872 108.800 0.033 0.000 2.221 99 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.265 99 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.265 99 G C 0.303 175.177 174.900 -0.043 0.000 1.041 99 G CA 0.568 45.654 45.100 -0.024 0.000 0.807 99 G HN 0.546 nan 8.290 nan 0.000 0.502 100 D N -0.452 119.895 120.400 -0.089 0.000 2.736 100 D HA 0.258 4.896 4.640 -0.003 0.000 0.251 100 D C 1.328 177.637 176.300 0.015 0.000 1.348 100 D CA 0.460 54.428 54.000 -0.052 0.000 1.160 100 D CB 0.072 40.813 40.800 -0.099 0.000 0.928 100 D HN 0.439 nan 8.370 nan 0.000 0.228 101 Y N -0.895 119.464 120.300 0.099 0.000 2.334 101 Y HA 0.481 5.030 4.550 -0.003 0.000 0.325 101 Y C -0.033 176.020 175.900 0.255 0.000 1.308 101 Y CA -1.011 57.171 58.100 0.138 0.000 1.389 101 Y CB 0.332 38.879 38.460 0.145 0.000 1.328 101 Y HN 0.108 nan 8.280 nan 0.000 0.532 102 F N 0.076 120.135 119.950 0.183 0.000 3.248 102 F HA 0.436 4.961 4.527 -0.004 0.000 0.244 102 F C 1.410 177.254 175.800 0.074 0.000 1.581 102 F CA -1.436 56.607 58.000 0.072 0.000 0.959 102 F CB 0.340 39.320 39.000 -0.034 0.000 1.844 102 F HN 0.484 nan 8.300 nan 0.000 0.343 103 K N 0.267 120.297 120.400 -0.618 0.000 2.009 103 K HA -0.166 4.152 4.320 -0.003 0.000 0.210 103 K C 1.699 178.079 176.600 -0.365 0.000 1.049 103 K CA 2.055 57.826 56.287 -0.860 0.000 0.929 103 K CB -0.688 31.082 32.500 -1.218 0.000 0.714 103 K HN 0.306 nan 8.250 nan 0.000 0.440 104 L N 2.021 123.079 121.223 -0.274 0.000 1.994 104 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 104 L C 1.621 178.337 176.870 -0.256 0.000 1.071 104 L CA 1.967 56.650 54.840 -0.262 0.000 0.745 104 L CB -0.544 41.393 42.059 -0.203 0.000 0.892 104 L HN 0.150 nan 8.230 nan 0.000 0.431 105 D N -0.388 119.893 120.400 -0.199 0.000 2.178 105 D HA -0.098 4.541 4.640 -0.003 0.000 0.202 105 D C 2.118 178.205 176.300 -0.355 0.000 0.974 105 D CA 1.256 55.017 54.000 -0.398 0.000 0.841 105 D CB 0.100 40.641 40.800 -0.432 0.000 0.953 105 D HN 0.512 nan 8.370 nan 0.000 0.478 106 A N 1.020 123.873 122.820 0.055 0.000 1.877 106 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 106 A C 2.341 179.929 177.584 0.006 0.000 1.186 106 A CA 0.864 53.044 52.037 0.239 0.000 0.620 106 A CB -0.663 18.552 19.000 0.359 0.000 0.822 106 A HN 0.165 nan 8.150 nan 0.000 0.443 107 I N -0.365 120.110 120.570 -0.158 0.000 2.252 107 I HA -0.241 3.928 4.170 -0.003 0.000 0.245 107 I C 2.362 178.305 176.117 -0.291 0.000 1.102 107 I CA 1.004 62.081 61.300 -0.372 0.000 1.385 107 I CB -0.282 37.255 38.000 -0.771 0.000 1.064 107 I HN 0.298 nan 8.210 nan 0.000 0.414 108 L N -0.404 120.650 121.223 -0.282 0.000 2.056 108 L HA -0.204 4.134 4.340 -0.003 0.000 0.207 108 L C 2.543 179.380 176.870 -0.055 0.000 1.078 108 L CA 1.546 56.270 54.840 -0.192 0.000 0.749 108 L CB -0.646 41.231 42.059 -0.303 0.000 0.901 108 L HN 0.153 nan 8.230 nan 0.000 0.433 109 F N 0.085 119.995 119.950 -0.067 0.000 2.091 109 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 109 F C 2.670 178.420 175.800 -0.084 0.000 1.103 109 F CA 0.863 58.858 58.000 -0.009 0.000 1.228 109 F CB -0.312 38.747 39.000 0.098 0.000 0.984 109 F HN 0.085 nan 8.300 nan 0.000 0.477 110 A N -0.022 122.806 122.820 0.012 0.000 1.873 110 A HA -0.247 4.071 4.320 -0.003 0.000 0.215 110 A C 2.103 179.665 177.584 -0.036 0.000 1.186 110 A CA 1.237 53.044 52.037 -0.385 0.000 0.616 110 A CB -1.468 16.937 19.000 -0.992 0.000 0.823 110 A HN 0.711 nan 8.150 nan 0.000 0.442 111 W N 0.183 121.433 121.300 -0.082 0.000 2.358 111 W HA -0.189 4.470 4.660 -0.001 0.000 0.303 111 W C 1.796 178.319 176.519 0.006 0.000 1.208 111 W CA 1.745 59.117 57.345 0.045 0.000 1.274 111 W CB -0.214 29.294 29.460 0.080 0.000 1.138 111 W HN 0.359 nan 8.180 nan 0.000 0.515 112 L N 1.096 122.345 121.223 0.044 0.000 1.994 112 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 112 L C 2.544 179.235 176.870 -0.298 0.000 1.071 112 L CA 1.901 56.712 54.840 -0.049 0.000 0.745 112 L CB -1.493 40.622 42.059 0.093 0.000 0.892 112 L HN 0.031 nan 8.230 nan 0.000 0.431 113 L N -0.953 119.854 121.223 -0.693 0.000 2.046 113 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 113 L C 2.266 178.817 176.870 -0.533 0.000 1.077 113 L CA 1.846 55.976 54.840 -1.183 0.000 0.747 113 L CB -0.596 40.479 42.059 -1.640 0.000 0.896 113 L HN 0.293 nan 8.230 nan 0.000 0.432 114 L N -1.167 119.930 121.223 -0.210 0.000 2.072 114 L HA -0.129 4.209 4.340 -0.003 0.000 0.205 114 L C 2.158 178.956 176.870 -0.121 0.000 1.079 114 L CA 1.790 56.620 54.840 -0.016 0.000 0.752 114 L CB -0.811 41.278 42.059 0.051 0.000 0.906 114 L HN 0.545 nan 8.230 nan 0.000 0.436 115 T N -5.754 108.599 114.554 -0.335 0.000 2.985 115 T HA 0.065 4.413 4.350 -0.003 0.000 0.254 115 T C 0.936 175.539 174.700 -0.163 0.000 1.021 115 T CA -0.085 61.791 62.100 -0.372 0.000 0.957 115 T CB 0.200 68.542 68.868 -0.876 0.000 1.047 115 T HN 0.065 nan 8.240 nan 0.000 0.511 116 S N 2.082 117.747 115.700 -0.058 0.000 2.562 116 S HA 0.060 4.529 4.470 -0.003 0.000 0.281 116 S C 1.517 176.157 174.600 0.066 0.000 1.333 116 S CA -0.090 58.152 58.200 0.069 0.000 1.052 116 S CB 0.779 64.135 63.200 0.260 0.000 0.884 116 S HN 0.637 nan 8.310 nan 0.000 0.506 117 E N 3.750 123.967 120.200 0.028 0.000 2.267 117 E HA -0.199 4.149 4.350 -0.003 0.000 0.197 117 E C 1.274 177.839 176.600 -0.058 0.000 0.998 117 E CA 1.179 57.578 56.400 -0.002 0.000 0.830 117 E CB -0.144 29.551 29.700 -0.008 0.000 0.751 117 E HN 0.710 nan 8.360 nan 0.000 0.491 118 K N -0.614 119.713 120.400 -0.121 0.000 2.366 118 K HA -0.001 4.317 4.320 -0.003 0.000 0.198 118 K C 0.367 176.563 176.600 -0.674 0.000 1.044 118 K CA 0.893 56.935 56.287 -0.408 0.000 0.973 118 K CB 0.089 32.284 32.500 -0.508 0.000 0.767 118 K HN 0.222 nan 8.250 nan 0.000 0.475 119 W N -1.214 120.062 121.300 -0.040 0.000 4.187 119 W HA 0.220 4.877 4.660 -0.004 0.000 0.641 119 W C 1.196 177.752 176.519 0.061 0.000 3.211 119 W CA -0.845 56.443 57.345 -0.095 0.000 1.093 119 W CB -0.637 28.625 29.460 -0.329 0.000 2.402 119 W HN -0.306 nan 8.180 nan 0.000 0.443 120 F N 1.094 121.146 119.950 0.170 0.000 2.407 120 F HA 0.179 4.705 4.527 -0.003 0.000 0.299 120 F C 1.897 177.688 175.800 -0.014 0.000 1.097 120 F CA 0.851 58.869 58.000 0.029 0.000 1.422 120 F CB -1.579 37.404 39.000 -0.028 0.000 1.067 120 F HN 0.256 nan 8.300 nan 0.000 0.539 121 A N 0.571 123.488 122.820 0.162 0.000 2.745 121 A HA -0.249 4.069 4.320 -0.003 0.000 0.296 121 A C 0.412 178.021 177.584 0.041 0.000 1.500 121 A CA 0.195 52.272 52.037 0.066 0.000 0.766 121 A CB -2.521 16.517 19.000 0.062 0.000 1.030 121 A HN 0.268 nan 8.150 nan 0.000 0.489 122 L N 0.440 121.676 121.223 0.022 0.000 2.426 122 L HA 0.282 4.620 4.340 -0.003 0.000 0.271 122 L C -1.459 175.433 176.870 0.036 0.000 1.169 122 L CA -1.609 53.248 54.840 0.028 0.000 0.836 122 L CB 0.239 42.311 42.059 0.022 0.000 1.112 122 L HN 0.255 nan 8.230 nan 0.000 0.465 123 P HA 0.041 nan 4.420 nan 0.000 0.265 123 P C -0.137 177.215 177.300 0.087 0.000 1.222 123 P CA 0.002 63.156 63.100 0.090 0.000 0.767 123 P CB 0.529 32.295 31.700 0.110 0.000 0.801 124 K N 2.743 123.179 120.400 0.060 0.000 2.152 124 K HA -0.169 4.149 4.320 -0.003 0.000 0.206 124 K C 1.803 178.501 176.600 0.164 0.000 1.048 124 K CA 1.385 57.748 56.287 0.128 0.000 0.933 124 K CB 0.030 32.666 32.500 0.227 0.000 0.721 124 K HN 0.572 nan 8.250 nan 0.000 0.447 125 E N 1.165 121.418 120.200 0.089 0.000 2.338 125 E HA -0.191 4.157 4.350 -0.003 0.000 0.197 125 E C 1.143 177.754 176.600 0.018 0.000 1.007 125 E CA 1.032 57.451 56.400 0.032 0.000 0.849 125 E CB -0.059 29.653 29.700 0.020 0.000 0.774 125 E HN 0.309 nan 8.360 nan 0.000 0.506 126 R N 0.381 120.904 120.500 0.038 0.000 2.334 126 R HA 0.348 4.686 4.340 -0.003 0.000 0.216 126 R C 0.281 176.653 176.300 0.120 0.000 0.905 126 R CA -0.138 55.948 56.100 -0.023 0.000 1.064 126 R CB 0.357 30.461 30.300 -0.327 0.000 1.046 126 R HN 0.077 nan 8.270 nan 0.000 0.508 127 L N 0.875 122.226 121.223 0.214 0.000 2.295 127 L HA 0.365 4.703 4.340 -0.003 0.000 0.285 127 L C -0.872 176.160 176.870 0.270 0.000 1.035 127 L CA -0.664 54.387 54.840 0.351 0.000 0.806 127 L CB 0.821 43.123 42.059 0.405 0.000 1.214 127 L HN -0.071 nan 8.230 nan 0.000 0.426 128 W N 2.965 124.341 121.300 0.127 0.000 2.781 128 W HA 0.689 5.349 4.660 -0.000 0.000 0.345 128 W C -0.560 175.935 176.519 -0.040 0.000 1.085 128 W CA -0.765 56.587 57.345 0.012 0.000 1.198 128 W CB 1.802 31.269 29.460 0.011 0.000 1.423 128 W HN 0.176 nan 8.180 nan 0.000 0.532 129 V N -0.642 119.249 119.914 -0.038 0.000 2.876 129 V HA 0.934 5.052 4.120 -0.003 0.000 0.312 129 V C -0.389 175.653 176.094 -0.086 0.000 1.085 129 V CA -0.993 61.159 62.300 -0.247 0.000 0.945 129 V CB 1.191 32.307 31.823 -1.178 0.000 1.017 129 V HN 0.599 nan 8.190 nan 0.000 0.428 130 T N 0.847 115.442 114.554 0.069 0.000 2.885 130 T HA 0.879 5.227 4.350 -0.003 0.000 0.285 130 T C -0.314 174.507 174.700 0.202 0.000 1.019 130 T CA -0.287 61.894 62.100 0.136 0.000 1.010 130 T CB 1.511 70.510 68.868 0.219 0.000 1.022 130 T HN 2.007 nan 8.240 nan 0.000 0.466 131 V N -0.006 120.058 119.914 0.251 0.000 3.040 131 V HA 0.660 4.779 4.120 -0.003 0.000 0.312 131 V C -0.876 175.449 176.094 0.386 0.000 1.115 131 V CA -1.525 60.985 62.300 0.349 0.000 0.998 131 V CB 1.415 33.475 31.823 0.395 0.000 1.042 131 V HN 0.891 nan 8.190 nan 0.000 0.433 132 Y N 1.389 121.851 120.300 0.269 0.000 2.526 132 Y HA 0.190 4.738 4.550 -0.003 0.000 0.330 132 Y C 1.703 177.733 175.900 0.216 0.000 1.156 132 Y CA 0.453 58.707 58.100 0.257 0.000 1.419 132 Y CB 0.983 39.635 38.460 0.319 0.000 1.250 132 Y HN 1.050 nan 8.280 nan 0.000 0.540 133 E N 1.850 122.001 120.200 -0.083 0.000 2.114 133 E HA -0.252 4.096 4.350 -0.003 0.000 0.199 133 E C 1.681 178.219 176.600 -0.103 0.000 1.008 133 E CA 1.973 58.312 56.400 -0.101 0.000 0.810 133 E CB 0.101 29.700 29.700 -0.169 0.000 0.739 133 E HN 0.751 nan 8.360 nan 0.000 0.456 134 S N -0.198 115.374 115.700 -0.214 0.000 2.562 134 S HA -0.061 4.407 4.470 -0.003 0.000 0.221 134 S C 0.761 175.416 174.600 0.092 0.000 0.975 134 S CA 0.193 58.355 58.200 -0.064 0.000 0.918 134 S CB 0.257 63.410 63.200 -0.077 0.000 0.772 134 S HN 0.103 nan 8.310 nan 0.000 0.531 135 D N 2.498 123.010 120.400 0.186 0.000 2.551 135 D HA 0.170 4.809 4.640 -0.003 0.000 0.223 135 D C 0.044 176.461 176.300 0.196 0.000 1.144 135 D CA -0.131 54.018 54.000 0.249 0.000 1.025 135 D CB 0.080 41.107 40.800 0.378 0.000 1.085 135 D HN 0.123 nan 8.370 nan 0.000 0.506 136 D N 1.717 122.192 120.400 0.125 0.000 2.178 136 D HA -0.127 4.511 4.640 -0.003 0.000 0.202 136 D C 1.489 177.862 176.300 0.121 0.000 0.974 136 D CA 0.769 54.830 54.000 0.101 0.000 0.841 136 D CB 0.392 41.215 40.800 0.039 0.000 0.953 136 D HN 0.591 nan 8.370 nan 0.000 0.478 137 E N 0.814 121.060 120.200 0.077 0.000 2.047 137 E HA -0.108 4.241 4.350 -0.003 0.000 0.191 137 E C 2.145 178.742 176.600 -0.005 0.000 0.987 137 E CA 0.994 57.401 56.400 0.012 0.000 0.799 137 E CB -0.022 29.648 29.700 -0.050 0.000 0.752 137 E HN 0.170 nan 8.360 nan 0.000 0.449 138 A N 0.735 123.580 122.820 0.041 0.000 1.902 138 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 138 A C 2.021 179.722 177.584 0.196 0.000 1.181 138 A CA 1.335 53.421 52.037 0.081 0.000 0.623 138 A CB -0.839 18.332 19.000 0.286 0.000 0.818 138 A HN 0.396 nan 8.150 nan 0.000 0.443 139 Y N 0.386 120.780 120.300 0.157 0.000 2.128 139 Y HA -0.249 4.297 4.550 -0.005 0.000 0.284 139 Y C 2.568 178.528 175.900 0.100 0.000 1.154 139 Y CA 2.327 60.525 58.100 0.165 0.000 1.149 139 Y CB -0.028 38.496 38.460 0.107 0.000 0.976 139 Y HN 0.407 nan 8.280 nan 0.000 0.505 140 E N 0.711 121.071 120.200 0.267 0.000 2.110 140 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 140 E C 2.131 178.721 176.600 -0.017 0.000 0.988 140 E CA 1.768 58.247 56.400 0.133 0.000 0.804 140 E CB -0.375 29.374 29.700 0.082 0.000 0.745 140 E HN 0.679 nan 8.360 nan 0.000 0.458 141 I N -0.618 119.893 120.570 -0.098 0.000 2.142 141 I HA -0.270 3.898 4.170 -0.003 0.000 0.240 141 I C 2.326 178.269 176.117 -0.290 0.000 1.078 141 I CA 1.387 62.538 61.300 -0.249 0.000 1.343 141 I CB -0.457 37.307 38.000 -0.394 0.000 1.046 141 I HN 0.192 nan 8.210 nan 0.000 0.405 142 W N 0.990 122.155 121.300 -0.225 0.000 2.358 142 W HA -0.202 4.456 4.660 -0.004 0.000 0.303 142 W C 2.674 178.985 176.519 -0.347 0.000 1.208 142 W CA 1.193 58.341 57.345 -0.329 0.000 1.274 142 W CB -0.193 29.065 29.460 -0.336 0.000 1.138 142 W HN 0.161 nan 8.180 nan 0.000 0.515 143 E N 0.621 120.766 120.200 -0.092 0.000 2.028 143 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 143 E C 1.795 178.348 176.600 -0.078 0.000 0.988 143 E CA 1.292 57.618 56.400 -0.124 0.000 0.799 143 E CB -0.017 29.622 29.700 -0.103 0.000 0.755 143 E HN 0.250 nan 8.360 nan 0.000 0.447 144 K N -0.651 119.710 120.400 -0.065 0.000 2.287 144 K HA 0.043 4.362 4.320 -0.003 0.000 0.199 144 K C 2.046 178.595 176.600 -0.085 0.000 1.061 144 K CA 0.259 56.513 56.287 -0.056 0.000 0.976 144 K CB 0.336 32.819 32.500 -0.029 0.000 0.898 144 K HN -0.015 nan 8.250 nan 0.000 0.492 145 E N 0.739 120.864 120.200 -0.126 0.000 2.060 145 E HA -0.051 4.297 4.350 -0.003 0.000 0.189 145 E C 2.155 178.652 176.600 -0.173 0.000 0.974 145 E CA 0.922 57.232 56.400 -0.149 0.000 0.808 145 E CB 0.040 29.623 29.700 -0.194 0.000 0.768 145 E HN -0.009 nan 8.360 nan 0.000 0.453 146 V N -0.195 119.572 119.914 -0.244 0.000 2.426 146 V HA 0.082 4.200 4.120 -0.003 0.000 0.242 146 V C 1.497 177.448 176.094 -0.238 0.000 1.036 146 V CA 1.314 63.415 62.300 -0.332 0.000 1.044 146 V CB -0.333 31.154 31.823 -0.561 0.000 0.688 146 V HN 0.488 nan 8.190 nan 0.000 0.462 147 G N 0.616 109.307 108.800 -0.182 0.000 2.141 147 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.195 147 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.195 147 G C -0.067 174.752 174.900 -0.134 0.000 1.012 147 G CA -0.292 44.738 45.100 -0.117 0.000 0.696 147 G HN 0.291 nan 8.290 nan 0.000 0.508 148 I N 1.090 121.538 120.570 -0.203 0.000 2.598 148 I HA 0.172 4.341 4.170 -0.003 0.000 0.284 148 I C -1.542 174.463 176.117 -0.187 0.000 1.140 148 I CA -2.013 59.153 61.300 -0.224 0.000 1.420 148 I CB -0.011 37.803 38.000 -0.310 0.000 1.387 148 I HN -0.073 nan 8.210 nan 0.000 0.553 149 P HA 0.121 nan 4.420 nan 0.000 0.265 149 P C 0.718 177.908 177.300 -0.183 0.000 1.193 149 P CA -0.089 62.920 63.100 -0.153 0.000 0.765 149 P CB 0.454 32.061 31.700 -0.156 0.000 0.823 150 R N 2.590 123.020 120.500 -0.117 0.000 2.139 150 R HA -0.181 4.157 4.340 -0.003 0.000 0.243 150 R C 1.853 178.101 176.300 -0.087 0.000 1.145 150 R CA 1.389 57.444 56.100 -0.075 0.000 0.976 150 R CB -0.311 30.014 30.300 0.041 0.000 0.866 150 R HN 0.639 nan 8.270 nan 0.000 0.449 151 E N 0.891 121.014 120.200 -0.128 0.000 2.409 151 E HA -0.184 4.164 4.350 -0.003 0.000 0.198 151 E C 0.980 177.407 176.600 -0.289 0.000 1.024 151 E CA 1.008 57.323 56.400 -0.141 0.000 0.861 151 E CB -0.016 29.604 29.700 -0.132 0.000 0.788 151 E HN 0.352 nan 8.360 nan 0.000 0.521 152 R N 0.599 120.835 120.500 -0.439 0.000 2.509 152 R HA 0.393 4.732 4.340 -0.003 0.000 0.300 152 R C 0.122 176.243 176.300 -0.299 0.000 0.985 152 R CA -0.125 55.562 56.100 -0.688 0.000 1.092 152 R CB 0.559 30.206 30.300 -1.089 0.000 1.237 152 R HN 0.124 nan 8.270 nan 0.000 0.546 153 I N 2.307 122.753 120.570 -0.207 0.000 2.328 153 I HA 0.298 4.466 4.170 -0.003 0.000 0.287 153 I C -0.375 175.750 176.117 0.013 0.000 1.012 153 I CA -0.677 60.512 61.300 -0.185 0.000 1.195 153 I CB 1.395 39.152 38.000 -0.406 0.000 1.350 153 I HN -0.190 nan 8.210 nan 0.000 0.464 154 I N 6.265 126.863 120.570 0.047 0.000 2.378 154 I HA 0.408 4.577 4.170 -0.003 0.000 0.291 154 I C 0.262 176.461 176.117 0.136 0.000 0.992 154 I CA -0.627 60.728 61.300 0.092 0.000 1.154 154 I CB 1.489 39.508 38.000 0.032 0.000 1.315 154 I HN 0.524 nan 8.210 nan 0.000 0.448 155 R N 6.105 126.697 120.500 0.154 0.000 2.254 155 R HA 0.619 4.958 4.340 -0.003 0.000 0.318 155 R C -0.721 175.646 176.300 0.111 0.000 1.031 155 R CA -0.612 55.581 56.100 0.156 0.000 0.905 155 R CB 1.634 32.003 30.300 0.115 0.000 1.050 155 R HN 0.414 nan 8.270 nan 0.000 0.456 156 I N 2.301 122.963 120.570 0.153 0.000 2.436 156 I HA 0.300 4.468 4.170 -0.003 0.000 0.289 156 I C 0.865 177.083 176.117 0.169 0.000 1.010 156 I CA -0.316 61.076 61.300 0.154 0.000 1.098 156 I CB 1.468 39.587 38.000 0.199 0.000 1.266 156 I HN 0.747 nan 8.210 nan 0.000 0.434 157 G N 4.660 113.513 108.800 0.089 0.000 2.630 157 G HA2 0.174 4.132 3.960 -0.003 0.000 0.223 157 G HA3 0.174 4.132 3.960 -0.003 0.000 0.223 157 G C -0.273 174.729 174.900 0.169 0.000 1.434 157 G CA -0.266 44.851 45.100 0.028 0.000 1.057 157 G HN 0.544 nan 8.290 nan 0.000 0.570 158 D N 1.296 121.758 120.400 0.103 0.000 2.608 158 D HA 0.034 4.672 4.640 -0.003 0.000 0.224 158 D C 1.070 177.419 176.300 0.082 0.000 1.123 158 D CA -0.137 53.937 54.000 0.124 0.000 1.030 158 D CB 0.106 40.926 40.800 0.033 0.000 1.093 158 D HN 0.427 nan 8.370 nan 0.000 0.497 159 N N 0.262 119.027 118.700 0.109 0.000 2.521 159 N HA -0.124 4.615 4.740 -0.003 0.000 0.188 159 N C 0.654 176.206 175.510 0.069 0.000 1.146 159 N CA 0.203 53.300 53.050 0.078 0.000 0.893 159 N CB 0.222 38.761 38.487 0.088 0.000 0.975 159 N HN 0.181 nan 8.380 nan 0.000 0.451 160 K N -0.359 120.086 120.400 0.075 0.000 2.372 160 K HA 0.216 4.534 4.320 -0.003 0.000 0.200 160 K C 0.417 177.038 176.600 0.036 0.000 1.022 160 K CA 0.303 56.626 56.287 0.060 0.000 1.125 160 K CB 0.392 32.936 32.500 0.074 0.000 0.855 160 K HN 0.266 nan 8.250 nan 0.000 0.524 161 G N 0.820 109.636 108.800 0.027 0.000 2.132 161 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.228 161 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.228 161 G C -0.121 174.777 174.900 -0.002 0.000 1.000 161 G CA 0.014 45.120 45.100 0.010 0.000 0.693 161 G HN 0.487 nan 8.290 nan 0.000 0.515 162 A N -1.049 121.768 122.820 -0.005 0.000 2.608 162 A HA 0.845 5.164 4.320 -0.003 0.000 0.292 162 A C -3.111 174.442 177.584 -0.052 0.000 1.066 162 A CA -1.062 50.962 52.037 -0.023 0.000 0.676 162 A CB 1.246 20.240 19.000 -0.009 0.000 1.277 162 A HN 0.120 nan 8.150 nan 0.000 0.413 163 P HA 0.313 nan 4.420 nan 0.000 0.263 163 P C -0.631 176.545 177.300 -0.207 0.000 1.195 163 P CA 1.194 64.147 63.100 -0.244 0.000 0.762 163 P CB -0.242 31.313 31.700 -0.242 0.000 0.799 164 Y N 0.346 120.526 120.300 -0.201 0.000 4.929 164 Y HA -0.269 4.279 4.550 -0.003 0.000 0.253 164 Y C 0.876 176.646 175.900 -0.216 0.000 0.946 164 Y CA 0.777 58.585 58.100 -0.487 0.000 1.905 164 Y CB -2.498 35.475 38.460 -0.810 0.000 1.400 164 Y HN 0.450 nan 8.280 nan 0.000 0.531 165 A N 0.960 123.804 122.820 0.041 0.000 2.506 165 A HA 0.675 4.993 4.320 -0.003 0.000 0.320 165 A C 0.428 178.092 177.584 0.132 0.000 1.424 165 A CA 0.614 52.700 52.037 0.083 0.000 1.044 165 A CB 0.562 19.590 19.000 0.047 0.000 1.140 165 A HN 0.490 nan 8.150 nan 0.000 0.538 166 S N 1.193 117.010 115.700 0.195 0.000 2.547 166 S HA 0.367 4.836 4.470 -0.003 0.000 0.270 166 S C -0.262 174.489 174.600 0.253 0.000 1.150 166 S CA -0.567 57.782 58.200 0.248 0.000 0.850 166 S CB 1.187 64.617 63.200 0.383 0.000 1.118 166 S HN 0.491 nan 8.310 nan 0.000 0.461 167 D N 2.087 122.635 120.400 0.247 0.000 2.310 167 D HA 0.027 4.665 4.640 -0.003 0.000 0.212 167 D C 0.374 176.840 176.300 0.276 0.000 0.965 167 D CA 1.049 55.204 54.000 0.257 0.000 0.879 167 D CB -0.161 40.786 40.800 0.245 0.000 0.921 167 D HN 0.542 nan 8.370 nan 0.000 0.510 168 N N -0.748 118.127 118.700 0.292 0.000 2.328 168 N HA 0.142 4.880 4.740 -0.003 0.000 0.247 168 N C -1.040 174.502 175.510 0.054 0.000 1.165 168 N CA -0.206 52.999 53.050 0.257 0.000 0.873 168 N CB 0.495 39.218 38.487 0.393 0.000 1.125 168 N HN -0.041 nan 8.380 nan 0.000 0.513 169 F N 0.373 120.272 119.950 -0.085 0.000 2.612 169 F HA 0.358 4.883 4.527 -0.003 0.000 0.332 169 F C -1.389 174.463 175.800 0.087 0.000 1.167 169 F CA -1.194 56.721 58.000 -0.142 0.000 0.970 169 F CB 0.840 39.675 39.000 -0.274 0.000 1.234 169 F HN -0.014 nan 8.300 nan 0.000 0.453 170 W N 7.231 128.397 121.300 -0.224 0.000 2.390 170 W HA 0.573 5.232 4.660 -0.003 0.000 0.312 170 W C -1.157 175.342 176.519 -0.034 0.000 1.123 170 W CA -0.187 57.128 57.345 -0.049 0.000 1.202 170 W CB 1.207 30.618 29.460 -0.081 0.000 1.251 170 W HN 0.483 nan 8.180 nan 0.000 0.511 171 Q N 5.805 125.177 119.800 -0.712 0.000 2.356 171 Q HA 0.214 4.553 4.340 -0.003 0.000 0.270 171 Q C 1.011 176.319 176.000 -1.154 0.000 1.058 171 Q CA -0.721 54.727 55.803 -0.591 0.000 0.802 171 Q CB 2.573 31.187 28.738 -0.208 0.000 1.303 171 Q HN 0.768 nan 8.270 nan 0.000 0.444 172 M N 0.982 120.157 119.600 -0.707 0.000 2.175 172 M HA 0.022 4.500 4.480 -0.003 0.000 0.264 172 M C 0.343 176.541 176.300 -0.170 0.000 1.063 172 M CA 2.068 57.141 55.300 -0.378 0.000 1.119 172 M CB 0.271 32.913 32.600 0.070 0.000 1.377 172 M HN 0.774 nan 8.290 nan 0.000 0.415 173 G N -1.537 107.164 108.800 -0.166 0.000 2.494 173 G HA2 0.113 4.071 3.960 -0.003 0.000 0.308 173 G HA3 0.113 4.071 3.960 -0.003 0.000 0.308 173 G C -0.946 173.892 174.900 -0.104 0.000 1.263 173 G CA -0.111 44.911 45.100 -0.130 0.000 0.840 173 G HN 0.122 nan 8.290 nan 0.000 0.479 174 D N 0.202 120.557 120.400 -0.075 0.000 2.218 174 D HA 0.019 4.657 4.640 -0.003 0.000 0.204 174 D C 1.573 177.857 176.300 -0.027 0.000 0.976 174 D CA 2.016 55.986 54.000 -0.050 0.000 0.853 174 D CB 0.010 40.786 40.800 -0.040 0.000 0.939 174 D HN 0.588 nan 8.370 nan 0.000 0.481 175 T N -3.129 111.415 114.554 -0.017 0.000 2.916 175 T HA 0.654 5.003 4.350 -0.003 0.000 0.292 175 T C 0.337 175.049 174.700 0.020 0.000 1.064 175 T CA -0.236 61.867 62.100 0.006 0.000 1.011 175 T CB 2.970 71.846 68.868 0.012 0.000 1.152 175 T HN 0.238 nan 8.240 nan 0.000 0.510 176 G N 1.021 109.848 108.800 0.046 0.000 2.423 176 G HA2 0.234 4.192 3.960 -0.003 0.000 0.684 176 G HA3 0.234 4.192 3.960 -0.003 0.000 0.684 176 G C -3.379 171.577 174.900 0.093 0.000 1.309 176 G CA -1.062 44.083 45.100 0.074 0.000 0.950 176 G HN 0.794 nan 8.290 nan 0.000 0.587 177 P HA 0.422 nan 4.420 nan 0.000 0.264 177 P C 0.538 177.895 177.300 0.095 0.000 1.183 177 P CA 0.602 63.767 63.100 0.108 0.000 0.763 177 P CB 0.324 32.078 31.700 0.091 0.000 0.807 178 C N 1.172 120.520 119.300 0.080 0.000 3.320 178 C HA 1.007 5.466 4.460 -0.003 0.000 0.335 178 C C -0.148 174.775 174.990 -0.112 0.000 1.430 178 C CA -0.211 58.818 59.018 0.019 0.000 1.271 178 C CB 1.377 29.160 27.740 0.072 0.000 1.609 178 C HN 0.804 nan 8.230 nan 0.000 0.457 179 G N -0.027 108.442 108.800 -0.551 0.000 2.328 179 G HA2 0.648 4.606 3.960 -0.003 0.000 0.295 179 G HA3 0.648 4.606 3.960 -0.003 0.000 0.295 179 G C -3.626 170.722 174.900 -0.920 0.000 1.413 179 G CA -0.576 44.145 45.100 -0.632 0.000 0.817 179 G HN 0.705 nan 8.290 nan 0.000 0.546 180 P HA 0.420 nan 4.420 nan 0.000 0.269 180 P C 0.264 177.522 177.300 -0.069 0.000 1.215 180 P CA -0.011 63.021 63.100 -0.113 0.000 0.780 180 P CB 0.817 32.724 31.700 0.344 0.000 0.898 181 C N -0.869 118.403 119.300 -0.046 0.000 3.171 181 C HA 0.868 5.327 4.460 -0.003 0.000 0.308 181 C C -0.288 174.708 174.990 0.010 0.000 1.334 181 C CA -0.653 58.259 59.018 -0.177 0.000 1.473 181 C CB 1.308 28.962 27.740 -0.143 0.000 1.866 181 C HN 0.607 nan 8.230 nan 0.000 0.465 182 T N 0.727 115.239 114.554 -0.070 0.000 2.861 182 T HA 0.629 4.977 4.350 -0.003 0.000 0.287 182 T C -1.068 173.712 174.700 0.134 0.000 1.003 182 T CA -0.048 62.157 62.100 0.176 0.000 0.977 182 T CB 1.093 70.217 68.868 0.427 0.000 0.996 182 T HN 0.869 nan 8.240 nan 0.000 0.448 183 E N 3.576 123.891 120.200 0.192 0.000 2.256 183 E HA 0.511 4.860 4.350 -0.003 0.000 0.267 183 E C -0.707 175.990 176.600 0.162 0.000 0.892 183 E CA -0.884 55.600 56.400 0.140 0.000 0.775 183 E CB 2.434 32.213 29.700 0.131 0.000 1.207 183 E HN 0.568 nan 8.360 nan 0.000 0.420 184 I N 2.505 123.123 120.570 0.081 0.000 2.354 184 I HA 0.340 4.508 4.170 -0.003 0.000 0.292 184 I C -0.805 175.360 176.117 0.080 0.000 0.989 184 I CA -0.579 60.812 61.300 0.153 0.000 1.188 184 I CB 0.548 38.687 38.000 0.231 0.000 1.342 184 I HN 0.312 nan 8.210 nan 0.000 0.457 185 F N 5.276 125.348 119.950 0.202 0.000 2.492 185 F HA 0.429 4.954 4.527 -0.004 0.000 0.327 185 F C -0.393 175.596 175.800 0.316 0.000 1.079 185 F CA -0.750 57.390 58.000 0.232 0.000 0.967 185 F CB 1.423 40.531 39.000 0.179 0.000 1.169 185 F HN 0.283 nan 8.300 nan 0.000 0.472 186 Y N 1.977 122.450 120.300 0.287 0.000 2.335 186 Y HA 0.339 4.887 4.550 -0.003 0.000 0.338 186 Y C -0.600 175.345 175.900 0.074 0.000 0.977 186 Y CA -1.152 57.043 58.100 0.158 0.000 1.114 186 Y CB 1.022 39.477 38.460 -0.009 0.000 1.182 186 Y HN 0.555 nan 8.280 nan 0.000 0.463 187 D N 4.285 124.380 120.400 -0.509 0.000 2.336 187 D HA 0.074 4.713 4.640 -0.003 0.000 0.249 187 D C 0.659 176.546 176.300 -0.688 0.000 1.213 187 D CA 0.442 54.050 54.000 -0.653 0.000 0.870 187 D CB 0.412 40.910 40.800 -0.504 0.000 1.076 187 D HN 0.750 nan 8.370 nan 0.000 0.483 188 H N 3.025 121.895 119.070 -0.333 0.000 2.547 188 H HA 0.204 4.758 4.556 -0.003 0.000 0.272 188 H C 1.150 176.411 175.328 -0.111 0.000 0.989 188 H CA 0.946 56.946 56.048 -0.081 0.000 1.214 188 H CB 0.487 30.264 29.762 0.026 0.000 1.389 188 H HN 0.658 nan 8.280 nan 0.000 0.577 189 G N 1.237 109.968 108.800 -0.116 0.000 2.440 189 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.684 189 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.684 189 G C 0.010 174.914 174.900 0.006 0.000 1.309 189 G CA -0.111 44.956 45.100 -0.054 0.000 0.931 189 G HN 0.280 nan 8.290 nan 0.000 0.612 190 D N -1.161 119.285 120.400 0.076 0.000 2.378 190 D HA 0.012 4.651 4.640 -0.003 0.000 0.227 190 D C 1.330 177.700 176.300 0.116 0.000 1.012 190 D CA 1.290 55.335 54.000 0.076 0.000 0.905 190 D CB -0.214 40.623 40.800 0.062 0.000 0.895 190 D HN 0.548 nan 8.370 nan 0.000 0.532 191 H N -0.457 118.625 119.070 0.020 0.000 2.547 191 H HA 0.212 4.766 4.556 -0.003 0.000 0.272 191 H C 0.219 175.580 175.328 0.056 0.000 0.989 191 H CA 0.316 56.388 56.048 0.040 0.000 1.214 191 H CB 0.234 30.020 29.762 0.041 0.000 1.389 191 H HN 0.172 nan 8.280 nan 0.000 0.577 192 I N -0.484 120.180 120.570 0.157 0.000 2.441 192 I HA 0.047 4.216 4.170 -0.003 0.000 0.295 192 I C -0.070 176.133 176.117 0.144 0.000 0.994 192 I CA -1.392 59.989 61.300 0.136 0.000 1.144 192 I CB 0.841 38.892 38.000 0.086 0.000 1.314 192 I HN 0.204 nan 8.210 nan 0.000 0.445 193 W N 6.004 127.319 121.300 0.026 0.000 2.190 193 W HA 0.514 5.173 4.660 -0.002 0.000 0.330 193 W C 0.521 177.067 176.519 0.046 0.000 1.299 193 W CA 1.304 58.667 57.345 0.030 0.000 1.215 193 W CB 0.880 30.355 29.460 0.025 0.000 1.147 193 W HN 0.773 nan 8.180 nan 0.000 0.563 194 G N 2.600 110.881 108.800 -0.864 0.000 2.317 194 G HA2 0.409 4.368 3.960 -0.003 0.000 0.445 194 G HA3 0.409 4.368 3.960 -0.003 0.000 0.445 194 G C -0.896 173.729 174.900 -0.458 0.000 1.486 194 G CA -0.550 44.094 45.100 -0.760 0.000 0.991 194 G HN 1.046 nan 8.290 nan 0.000 0.660 195 G N 0.188 108.735 108.800 -0.422 0.000 2.644 195 G HA2 0.914 4.872 3.960 -0.003 0.000 0.307 195 G HA3 0.914 4.872 3.960 -0.003 0.000 0.307 195 G C -2.611 171.849 174.900 -0.733 0.000 1.250 195 G CA -1.383 43.467 45.100 -0.417 0.000 0.996 195 G HN 0.610 nan 8.290 nan 0.000 0.489 196 P HA 0.219 nan 4.420 nan 0.000 0.272 196 P C -2.618 174.143 177.300 -0.898 0.000 1.240 196 P CA -1.229 60.823 63.100 -1.745 0.000 0.791 196 P CB 0.228 30.765 31.700 -1.937 0.000 0.978 197 P HA -0.034 nan 4.420 nan 0.000 0.266 197 P C 1.048 178.128 177.300 -0.367 0.000 1.195 197 P CA 1.265 63.998 63.100 -0.611 0.000 0.768 197 P CB -0.182 30.944 31.700 -0.957 0.000 0.838 198 G N 1.546 110.220 108.800 -0.210 0.000 2.268 198 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.240 198 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.240 198 G C 0.388 175.216 174.900 -0.120 0.000 1.010 198 G CA 0.373 45.400 45.100 -0.122 0.000 0.618 198 G HN 0.890 nan 8.290 nan 0.000 0.516 199 S N 0.803 116.390 115.700 -0.187 0.000 2.645 199 S HA 0.655 5.123 4.470 -0.003 0.000 0.266 199 S C -0.843 173.687 174.600 -0.116 0.000 1.258 199 S CA -0.390 57.711 58.200 -0.166 0.000 0.990 199 S CB 2.109 65.158 63.200 -0.252 0.000 0.967 199 S HN 0.012 nan 8.310 nan 0.000 0.556 200 P HA -0.019 nan 4.420 nan 0.000 0.220 200 P C 0.390 177.682 177.300 -0.012 0.000 1.148 200 P CA 1.120 64.205 63.100 -0.026 0.000 0.803 200 P CB -0.031 31.665 31.700 -0.006 0.000 0.782 201 E N -0.510 119.621 120.200 -0.115 0.000 2.437 201 E HA -0.013 4.335 4.350 -0.003 0.000 0.195 201 E C 1.290 177.758 176.600 -0.219 0.000 1.029 201 E CA -0.091 56.182 56.400 -0.212 0.000 0.948 201 E CB -0.143 29.197 29.700 -0.600 0.000 1.082 201 E HN 0.530 nan 8.360 nan 0.000 0.456 202 E N 0.618 120.741 120.200 -0.129 0.000 2.265 202 E HA -0.231 4.117 4.350 -0.003 0.000 0.196 202 E C 1.249 177.860 176.600 0.018 0.000 0.996 202 E CA 1.132 57.457 56.400 -0.124 0.000 0.832 202 E CB -0.025 29.598 29.700 -0.129 0.000 0.756 202 E HN 0.028 nan 8.360 nan 0.000 0.491 203 D N 1.040 121.502 120.400 0.105 0.000 2.363 203 D HA 0.046 4.684 4.640 -0.003 0.000 0.220 203 D C 0.764 177.222 176.300 0.264 0.000 0.994 203 D CA 0.685 54.798 54.000 0.188 0.000 0.890 203 D CB -0.059 40.858 40.800 0.195 0.000 0.906 203 D HN 0.293 nan 8.370 nan 0.000 0.530 204 G N -0.333 108.637 108.800 0.283 0.000 2.636 204 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.246 204 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.246 204 G C 0.404 175.438 174.900 0.224 0.000 1.216 204 G CA -0.415 44.911 45.100 0.376 0.000 0.854 204 G HN 0.059 nan 8.290 nan 0.000 0.572 205 D N -0.806 119.719 120.400 0.209 0.000 2.328 205 D HA 0.020 4.658 4.640 -0.003 0.000 0.226 205 D C 2.038 178.370 176.300 0.053 0.000 1.066 205 D CA -0.048 54.011 54.000 0.098 0.000 0.861 205 D CB 0.360 41.191 40.800 0.052 0.000 0.912 205 D HN 0.497 nan 8.370 nan 0.000 0.521 206 R N -0.180 120.363 120.500 0.071 0.000 2.055 206 R HA -0.076 4.263 4.340 -0.003 0.000 0.228 206 R C 0.108 176.361 176.300 -0.078 0.000 1.143 206 R CA 0.800 56.878 56.100 -0.036 0.000 0.945 206 R CB 0.057 30.277 30.300 -0.133 0.000 0.841 206 R HN 0.042 nan 8.270 nan 0.000 0.429 207 Y N 1.829 122.129 120.300 0.000 0.000 2.594 207 Y HA 0.285 4.833 4.550 -0.003 0.000 0.342 207 Y C -0.230 175.819 175.900 0.248 0.000 1.010 207 Y CA -0.872 57.248 58.100 0.033 0.000 1.270 207 Y CB 0.804 39.121 38.460 -0.238 0.000 1.125 207 Y HN 0.022 nan 8.280 nan 0.000 0.513 208 I N 3.142 123.951 120.570 0.398 0.000 2.342 208 I HA 0.065 4.233 4.170 -0.003 0.000 0.291 208 I C 0.520 176.705 176.117 0.113 0.000 1.010 208 I CA -0.745 60.714 61.300 0.265 0.000 1.308 208 I CB 1.279 39.416 38.000 0.228 0.000 1.400 208 I HN 0.624 nan 8.210 nan 0.000 0.488 209 E N 6.447 126.536 120.200 -0.185 0.000 2.292 209 E HA 0.052 4.400 4.350 -0.003 0.000 0.265 209 E C 0.863 177.273 176.600 -0.318 0.000 1.093 209 E CA -0.093 55.874 56.400 -0.721 0.000 0.922 209 E CB 0.543 29.872 29.700 -0.619 0.000 1.001 209 E HN 0.641 nan 8.360 nan 0.000 0.444 210 I N 2.801 123.244 120.570 -0.210 0.000 3.172 210 I HA 0.313 4.481 4.170 -0.003 0.000 0.278 210 I C 0.251 176.380 176.117 0.019 0.000 1.174 210 I CA -0.276 60.990 61.300 -0.056 0.000 1.445 210 I CB 0.419 38.442 38.000 0.039 0.000 1.175 210 I HN 0.335 nan 8.210 nan 0.000 0.447 211 W N 3.095 124.316 121.300 -0.132 0.000 2.968 211 W HA 0.484 5.144 4.660 -0.001 0.000 0.337 211 W C -1.616 174.847 176.519 -0.093 0.000 1.060 211 W CA -1.498 55.803 57.345 -0.073 0.000 1.240 211 W CB 1.350 30.831 29.460 0.036 0.000 1.370 211 W HN -0.081 nan 8.180 nan 0.000 0.459 212 N N 4.838 123.716 118.700 0.298 0.000 2.408 212 N HA 0.501 5.240 4.740 -0.003 0.000 0.280 212 N C -1.226 174.278 175.510 -0.010 0.000 1.002 212 N CA -0.203 52.881 53.050 0.057 0.000 0.907 212 N CB 0.903 39.346 38.487 -0.073 0.000 1.161 212 N HN 0.333 nan 8.380 nan 0.000 0.488 213 I N 3.303 123.772 120.570 -0.169 0.000 2.390 213 I HA 0.277 4.445 4.170 -0.003 0.000 0.283 213 I C -0.533 175.224 176.117 -0.600 0.000 1.016 213 I CA -0.963 60.135 61.300 -0.336 0.000 1.151 213 I CB 1.519 39.303 38.000 -0.360 0.000 1.293 213 I HN 0.120 nan 8.210 nan 0.000 0.458 214 V N 6.625 126.238 119.914 -0.501 0.000 2.407 214 V HA 0.292 4.411 4.120 -0.003 0.000 0.278 214 V C -0.323 175.502 176.094 -0.448 0.000 1.037 214 V CA -0.448 61.562 62.300 -0.484 0.000 0.900 214 V CB 1.022 32.668 31.823 -0.295 0.000 0.983 214 V HN 0.351 nan 8.190 nan 0.000 0.459 215 F N 4.861 124.768 119.950 -0.072 0.000 2.451 215 F HA 0.434 4.960 4.527 -0.002 0.000 0.356 215 F C 0.595 176.414 175.800 0.033 0.000 1.178 215 F CA -1.134 56.853 58.000 -0.021 0.000 1.210 215 F CB 0.193 39.100 39.000 -0.156 0.000 1.504 215 F HN 0.267 nan 8.300 nan 0.000 0.598 216 M N 3.485 123.176 119.600 0.152 0.000 2.303 216 M HA 0.005 4.484 4.480 -0.003 0.000 0.350 216 M C 0.858 177.169 176.300 0.019 0.000 1.518 216 M CA 0.813 56.116 55.300 0.004 0.000 1.070 216 M CB 0.679 33.190 32.600 -0.148 0.000 1.910 216 M HN 0.619 nan 8.290 nan 0.000 0.458 217 Q N 2.166 121.877 119.800 -0.148 0.000 2.279 217 Q HA 0.293 4.631 4.340 -0.003 0.000 0.261 217 Q C -0.622 174.979 176.000 -0.665 0.000 0.796 217 Q CA 0.732 56.246 55.803 -0.481 0.000 0.971 217 Q CB 1.057 29.309 28.738 -0.811 0.000 1.179 217 Q HN 0.591 nan 8.270 nan 0.000 0.505 218 F N 0.405 120.400 119.950 0.076 0.000 2.620 218 F HA 0.426 4.952 4.527 -0.003 0.000 0.320 218 F C 0.053 175.885 175.800 0.053 0.000 1.069 218 F CA -1.397 56.642 58.000 0.066 0.000 0.953 218 F CB 1.016 40.055 39.000 0.065 0.000 1.322 218 F HN -0.242 nan 8.300 nan 0.000 0.479 219 N N 1.350 120.205 118.700 0.258 0.000 2.476 219 N HA 0.249 4.988 4.740 -0.003 0.000 0.257 219 N C -0.937 174.645 175.510 0.120 0.000 0.970 219 N CA -0.610 52.537 53.050 0.160 0.000 0.938 219 N CB 0.939 39.501 38.487 0.125 0.000 1.144 219 N HN 0.620 nan 8.380 nan 0.000 0.500 220 R N 2.260 122.812 120.500 0.088 0.000 2.491 220 R HA 0.164 4.503 4.340 -0.003 0.000 0.283 220 R C -0.284 176.029 176.300 0.022 0.000 1.072 220 R CA -0.230 55.888 56.100 0.029 0.000 1.048 220 R CB 0.467 30.775 30.300 0.014 0.000 0.983 220 R HN 0.556 nan 8.270 nan 0.000 0.450 221 Q N 1.774 121.577 119.800 0.005 0.000 2.180 221 Q HA 0.254 4.592 4.340 -0.003 0.000 0.241 221 Q C 0.700 176.700 176.000 -0.001 0.000 0.970 221 Q CA -0.008 55.800 55.803 0.008 0.000 0.919 221 Q CB 1.484 30.227 28.738 0.009 0.000 1.222 221 Q HN 0.807 nan 8.270 nan 0.000 0.482 222 A N 1.030 123.850 122.820 0.001 0.000 1.972 222 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 222 A C 1.198 178.780 177.584 -0.005 0.000 1.169 222 A CA 2.145 54.180 52.037 -0.003 0.000 0.635 222 A CB -0.478 18.521 19.000 -0.002 0.000 0.810 222 A HN 0.783 nan 8.150 nan 0.000 0.446 223 D N -2.539 117.859 120.400 -0.002 0.000 2.347 223 D HA 0.269 4.908 4.640 -0.003 0.000 0.215 223 D C 1.232 177.530 176.300 -0.004 0.000 0.976 223 D CA 1.145 55.144 54.000 -0.002 0.000 0.884 223 D CB -0.387 40.413 40.800 0.000 0.000 0.915 223 D HN 0.795 nan 8.370 nan 0.000 0.526 224 G N -0.343 108.452 108.800 -0.008 0.000 2.184 224 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.206 224 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.206 224 G C 0.434 175.317 174.900 -0.028 0.000 0.995 224 G CA 0.133 45.225 45.100 -0.012 0.000 0.651 224 G HN 0.740 nan 8.290 nan 0.000 0.511 225 T N -0.850 113.689 114.554 -0.025 0.000 2.913 225 T HA 0.681 5.029 4.350 -0.003 0.000 0.297 225 T C 0.249 174.903 174.700 -0.077 0.000 1.029 225 T CA -0.172 61.905 62.100 -0.039 0.000 1.104 225 T CB 1.785 70.647 68.868 -0.011 0.000 0.964 225 T HN 0.097 nan 8.240 nan 0.000 0.532 226 M N 2.661 122.171 119.600 -0.150 0.000 2.088 226 M HA 0.361 4.839 4.480 -0.003 0.000 0.346 226 M C -0.112 176.188 176.300 -0.000 0.000 1.111 226 M CA -0.441 54.739 55.300 -0.201 0.000 1.017 226 M CB 0.884 33.051 32.600 -0.722 0.000 1.568 226 M HN 0.668 nan 8.290 nan 0.000 0.445 227 E N 4.996 125.269 120.200 0.122 0.000 2.151 227 E HA 0.408 4.757 4.350 -0.003 0.000 0.275 227 E C -2.358 174.412 176.600 0.284 0.000 0.936 227 E CA -2.003 54.501 56.400 0.174 0.000 0.777 227 E CB 0.943 30.709 29.700 0.109 0.000 1.108 227 E HN 0.326 nan 8.360 nan 0.000 0.401 228 P HA -0.036 nan 4.420 nan 0.000 0.265 228 P C -0.492 176.863 177.300 0.091 0.000 1.193 228 P CA 0.251 63.467 63.100 0.193 0.000 0.765 228 P CB 0.450 32.234 31.700 0.139 0.000 0.823 229 L N 6.065 127.305 121.223 0.028 0.000 2.452 229 L HA 0.132 4.470 4.340 -0.003 0.000 0.267 229 L C -0.864 176.016 176.870 0.016 0.000 1.188 229 L CA -1.432 53.433 54.840 0.042 0.000 0.821 229 L CB -0.048 42.043 42.059 0.053 0.000 1.102 229 L HN 0.350 nan 8.230 nan 0.000 0.470 230 P HA -0.103 nan 4.420 nan 0.000 0.216 230 P C -0.554 176.736 177.300 -0.017 0.000 1.150 230 P CA 1.477 64.583 63.100 0.009 0.000 0.837 230 P CB 0.232 31.941 31.700 0.015 0.000 0.786 231 K N -1.006 119.386 120.400 -0.013 0.000 2.541 231 K HA 0.364 4.683 4.320 -0.003 0.000 0.250 231 K C -2.837 173.716 176.600 -0.079 0.000 0.950 231 K CA -2.337 53.915 56.287 -0.057 0.000 0.805 231 K CB 1.904 34.384 32.500 -0.034 0.000 1.166 231 K HN -0.199 nan 8.250 nan 0.000 0.430 232 P HA 0.007 nan 4.420 nan 0.000 0.262 232 P C -0.875 176.283 177.300 -0.236 0.000 1.182 232 P CA 0.384 63.274 63.100 -0.351 0.000 0.761 232 P CB 0.737 31.901 31.700 -0.894 0.000 0.795 233 S N 0.950 116.731 115.700 0.135 0.000 2.732 233 S HA 0.644 5.112 4.470 -0.003 0.000 0.293 233 S C -0.826 174.041 174.600 0.446 0.000 1.159 233 S CA -0.666 57.718 58.200 0.307 0.000 0.847 233 S CB 1.471 64.976 63.200 0.508 0.000 1.169 233 S HN 0.101 nan 8.310 nan 0.000 0.501 234 V N 1.921 122.041 119.914 0.343 0.000 2.540 234 V HA 0.584 4.702 4.120 -0.003 0.000 0.302 234 V C -1.291 174.943 176.094 0.233 0.000 1.035 234 V CA -0.611 61.833 62.300 0.240 0.000 0.873 234 V CB 1.697 33.617 31.823 0.162 0.000 0.992 234 V HN 0.923 nan 8.190 nan 0.000 0.428 235 D N 3.013 123.455 120.400 0.070 0.000 2.542 235 D HA 0.576 5.214 4.640 -0.003 0.000 0.252 235 D C -0.297 175.919 176.300 -0.139 0.000 1.222 235 D CA -0.122 53.929 54.000 0.085 0.000 0.895 235 D CB 1.966 42.725 40.800 -0.069 0.000 1.207 235 D HN 0.723 nan 8.370 nan 0.000 0.558 236 T N 0.625 115.042 114.554 -0.227 0.000 2.924 236 T HA 0.891 5.239 4.350 -0.003 0.000 0.291 236 T C -0.855 173.773 174.700 -0.121 0.000 1.045 236 T CA -0.786 61.257 62.100 -0.095 0.000 1.015 236 T CB 1.705 70.670 68.868 0.162 0.000 1.103 236 T HN 0.641 nan 8.240 nan 0.000 0.496 237 A N 2.816 125.651 122.820 0.025 0.000 2.480 237 A HA 0.645 4.963 4.320 -0.003 0.000 0.289 237 A C -0.748 176.678 177.584 -0.263 0.000 1.044 237 A CA -0.804 51.132 52.037 -0.168 0.000 0.761 237 A CB 1.398 20.293 19.000 -0.176 0.000 1.289 237 A HN 1.147 nan 8.150 nan 0.000 0.401 238 M N 3.120 122.304 119.600 -0.695 0.000 2.268 238 M HA 0.616 5.095 4.480 -0.003 0.000 0.344 238 M C 0.483 176.517 176.300 -0.442 0.000 1.106 238 M CA -0.167 54.702 55.300 -0.718 0.000 1.010 238 M CB 1.320 33.159 32.600 -1.268 0.000 1.649 238 M HN 0.902 nan 8.290 nan 0.000 0.443 239 G N 4.346 112.993 108.800 -0.254 0.000 2.335 239 G HA2 0.209 4.167 3.960 -0.003 0.000 0.268 239 G HA3 0.209 4.167 3.960 -0.003 0.000 0.268 239 G C 0.397 175.192 174.900 -0.175 0.000 1.228 239 G CA -0.510 44.503 45.100 -0.145 0.000 0.968 239 G HN 0.895 nan 8.290 nan 0.000 0.459 240 L N 2.766 123.895 121.223 -0.158 0.000 2.012 240 L HA -0.073 4.266 4.340 -0.003 0.000 0.210 240 L C 2.471 179.278 176.870 -0.106 0.000 1.073 240 L CA 2.159 56.896 54.840 -0.172 0.000 0.748 240 L CB -0.444 41.521 42.059 -0.158 0.000 0.891 240 L HN 0.569 nan 8.230 nan 0.000 0.431 241 E N -0.345 119.843 120.200 -0.020 0.000 2.110 241 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 241 E C 2.291 178.877 176.600 -0.024 0.000 0.988 241 E CA 1.423 57.844 56.400 0.036 0.000 0.804 241 E CB -0.219 29.611 29.700 0.218 0.000 0.745 241 E HN 0.473 nan 8.360 nan 0.000 0.458 242 R N -0.136 120.322 120.500 -0.071 0.000 2.075 242 R HA -0.029 4.310 4.340 -0.003 0.000 0.232 242 R C 2.300 178.538 176.300 -0.105 0.000 1.126 242 R CA 1.055 57.101 56.100 -0.090 0.000 0.963 242 R CB -0.368 29.861 30.300 -0.117 0.000 0.858 242 R HN 0.154 nan 8.270 nan 0.000 0.435 243 I N 0.988 121.464 120.570 -0.157 0.000 2.439 243 I HA -0.114 4.054 4.170 -0.003 0.000 0.251 243 I C 2.064 178.019 176.117 -0.269 0.000 1.139 243 I CA 0.914 62.079 61.300 -0.224 0.000 1.438 243 I CB -0.201 37.658 38.000 -0.234 0.000 1.085 243 I HN 0.103 nan 8.210 nan 0.000 0.427 244 A N 0.531 123.227 122.820 -0.206 0.000 1.902 244 A HA -0.113 4.205 4.320 -0.003 0.000 0.217 244 A C 2.517 180.004 177.584 -0.161 0.000 1.181 244 A CA 1.775 53.698 52.037 -0.190 0.000 0.623 244 A CB -1.272 17.656 19.000 -0.120 0.000 0.818 244 A HN 0.509 nan 8.150 nan 0.000 0.443 245 A N -0.499 122.261 122.820 -0.100 0.000 1.902 245 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 245 A C 2.242 179.783 177.584 -0.071 0.000 1.181 245 A CA 1.857 53.870 52.037 -0.040 0.000 0.623 245 A CB -0.993 18.015 19.000 0.013 0.000 0.818 245 A HN 0.402 nan 8.150 nan 0.000 0.443 246 V N 0.050 119.856 119.914 -0.180 0.000 2.255 246 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 246 V C 2.537 178.331 176.094 -0.499 0.000 1.051 246 V CA 2.086 64.121 62.300 -0.442 0.000 1.018 246 V CB -0.774 30.603 31.823 -0.743 0.000 0.641 246 V HN 0.571 nan 8.190 nan 0.000 0.445 247 L N -0.648 120.286 121.223 -0.482 0.000 2.217 247 L HA -0.127 4.211 4.340 -0.003 0.000 0.211 247 L C 2.286 178.790 176.870 -0.610 0.000 1.107 247 L CA 1.211 55.721 54.840 -0.550 0.000 0.783 247 L CB -0.376 41.380 42.059 -0.505 0.000 0.919 247 L HN 0.397 nan 8.230 nan 0.000 0.442 248 Q N -1.154 118.408 119.800 -0.396 0.000 2.320 248 Q HA 0.042 4.381 4.340 -0.003 0.000 0.201 248 Q C -0.379 175.560 176.000 -0.101 0.000 0.910 248 Q CA -0.134 55.538 55.803 -0.217 0.000 0.946 248 Q CB 0.335 29.017 28.738 -0.094 0.000 1.062 248 Q HN 0.413 nan 8.270 nan 0.000 0.503 249 H N -1.460 117.586 119.070 -0.041 0.000 2.839 249 H HA -0.130 4.424 4.556 -0.003 0.000 0.298 249 H C -0.123 175.222 175.328 0.028 0.000 1.224 249 H CA 0.900 56.944 56.048 -0.008 0.000 1.144 249 H CB -2.494 27.260 29.762 -0.013 0.000 1.372 249 H HN 0.230 nan 8.280 nan 0.000 0.408 250 V N -3.324 116.650 119.914 0.101 0.000 3.158 250 V HA 0.463 4.582 4.120 -0.003 0.000 0.315 250 V C 0.818 176.998 176.094 0.144 0.000 1.148 250 V CA -0.378 61.984 62.300 0.103 0.000 1.042 250 V CB 2.234 34.095 31.823 0.063 0.000 1.101 250 V HN 0.167 nan 8.190 nan 0.000 0.448 251 N N -0.014 118.722 118.700 0.060 0.000 2.463 251 N HA 0.130 4.868 4.740 -0.003 0.000 0.183 251 N C 0.705 176.069 175.510 -0.243 0.000 1.064 251 N CA 0.478 53.460 53.050 -0.113 0.000 0.879 251 N CB 0.494 38.946 38.487 -0.058 0.000 1.148 251 N HN 0.700 nan 8.380 nan 0.000 0.451 252 S N 0.119 115.769 115.700 -0.083 0.000 2.525 252 S HA 0.246 4.715 4.470 -0.003 0.000 0.290 252 S C 0.652 175.222 174.600 -0.050 0.000 1.152 252 S CA -0.702 57.464 58.200 -0.057 0.000 1.072 252 S CB 0.826 64.050 63.200 0.040 0.000 1.027 252 S HN 0.064 nan 8.310 nan 0.000 0.500 253 N N 2.454 121.075 118.700 -0.131 0.000 2.192 253 N HA -0.098 4.641 4.740 -0.003 0.000 0.188 253 N C 0.694 176.103 175.510 -0.167 0.000 1.013 253 N CA 1.558 54.513 53.050 -0.159 0.000 0.863 253 N CB -0.512 37.812 38.487 -0.272 0.000 0.990 253 N HN 0.713 nan 8.380 nan 0.000 0.430 254 Y N 0.389 120.638 120.300 -0.084 0.000 2.578 254 Y HA 0.037 4.586 4.550 -0.003 0.000 0.297 254 Y C 1.085 177.017 175.900 0.053 0.000 1.176 254 Y CA 0.361 58.383 58.100 -0.130 0.000 1.315 254 Y CB 0.188 38.507 38.460 -0.236 0.000 1.031 254 Y HN 0.005 nan 8.280 nan 0.000 0.524 255 D N 0.263 120.752 120.400 0.149 0.000 2.349 255 D HA 0.099 4.737 4.640 -0.003 0.000 0.214 255 D C 0.792 177.153 176.300 0.102 0.000 1.063 255 D CA 0.152 54.221 54.000 0.117 0.000 0.847 255 D CB 0.045 40.891 40.800 0.076 0.000 0.933 255 D HN 0.385 nan 8.370 nan 0.000 0.513 256 I N -0.549 120.094 120.570 0.122 0.000 3.004 256 I HA 0.063 4.231 4.170 -0.003 0.000 0.287 256 I C 1.506 177.670 176.117 0.079 0.000 1.144 256 I CA -0.694 60.654 61.300 0.080 0.000 1.353 256 I CB 0.909 38.947 38.000 0.064 0.000 1.417 256 I HN -0.300 nan 8.210 nan 0.000 0.602 257 D N 3.346 123.762 120.400 0.027 0.000 2.116 257 D HA -0.305 4.333 4.640 -0.003 0.000 0.193 257 D C 1.886 178.185 176.300 -0.003 0.000 0.998 257 D CA 1.849 55.856 54.000 0.012 0.000 0.836 257 D CB -0.464 40.330 40.800 -0.010 0.000 0.951 257 D HN 0.779 nan 8.370 nan 0.000 0.449 258 L N -1.160 120.034 121.223 -0.049 0.000 1.990 258 L HA -0.172 4.166 4.340 -0.003 0.000 0.213 258 L C 2.601 179.375 176.870 -0.161 0.000 1.072 258 L CA 1.573 56.321 54.840 -0.154 0.000 0.755 258 L CB -0.329 41.564 42.059 -0.277 0.000 0.889 258 L HN -0.082 nan 8.230 nan 0.000 0.432 259 F N -0.611 119.341 119.950 0.004 0.000 2.293 259 F HA -0.067 4.458 4.527 -0.003 0.000 0.297 259 F C 2.625 178.464 175.800 0.066 0.000 1.089 259 F CA 0.640 58.671 58.000 0.051 0.000 1.377 259 F CB -0.097 38.957 39.000 0.090 0.000 1.051 259 F HN -0.055 nan 8.300 nan 0.000 0.511 260 R N -0.316 120.311 120.500 0.211 0.000 2.083 260 R HA -0.135 4.203 4.340 -0.003 0.000 0.237 260 R C 2.068 178.421 176.300 0.088 0.000 1.137 260 R CA 2.004 58.184 56.100 0.132 0.000 0.951 260 R CB -0.944 29.409 30.300 0.088 0.000 0.851 260 R HN 0.183 nan 8.270 nan 0.000 0.434 261 T N 1.521 116.107 114.554 0.054 0.000 2.777 261 T HA -0.110 4.238 4.350 -0.003 0.000 0.266 261 T C 1.692 176.410 174.700 0.029 0.000 1.040 261 T CA 0.867 62.981 62.100 0.024 0.000 1.141 261 T CB -0.174 68.691 68.868 -0.006 0.000 0.868 261 T HN 0.039 nan 8.240 nan 0.000 0.444 262 L N 0.901 122.148 121.223 0.040 0.000 2.056 262 L HA 0.127 4.465 4.340 -0.003 0.000 0.207 262 L C 2.119 179.049 176.870 0.100 0.000 1.078 262 L CA 1.407 56.279 54.840 0.052 0.000 0.749 262 L CB -0.611 41.472 42.059 0.040 0.000 0.901 262 L HN 0.262 nan 8.230 nan 0.000 0.433 263 I N -1.097 119.560 120.570 0.144 0.000 2.286 263 I HA -0.322 3.847 4.170 -0.003 0.000 0.248 263 I C 2.444 178.594 176.117 0.055 0.000 1.115 263 I CA 1.030 62.396 61.300 0.111 0.000 1.392 263 I CB -0.230 37.840 38.000 0.117 0.000 1.065 263 I HN 0.397 nan 8.210 nan 0.000 0.418 264 Q N 0.450 120.278 119.800 0.047 0.000 2.084 264 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 264 Q C 2.477 178.486 176.000 0.015 0.000 0.978 264 Q CA 1.830 57.646 55.803 0.023 0.000 0.844 264 Q CB -0.286 28.464 28.738 0.019 0.000 0.898 264 Q HN 0.596 nan 8.270 nan 0.000 0.426 265 A N 0.191 123.022 122.820 0.019 0.000 1.933 265 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 265 A C 2.304 179.902 177.584 0.023 0.000 1.175 265 A CA 1.254 53.298 52.037 0.011 0.000 0.628 265 A CB -0.598 18.404 19.000 0.003 0.000 0.814 265 A HN 0.216 nan 8.150 nan 0.000 0.444 266 V N -0.124 119.816 119.914 0.043 0.000 2.343 266 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 266 V C 3.053 179.141 176.094 -0.009 0.000 1.051 266 V CA 1.891 64.222 62.300 0.053 0.000 1.036 266 V CB -1.252 30.615 31.823 0.074 0.000 0.654 266 V HN 0.611 nan 8.190 nan 0.000 0.451 267 A N -0.102 122.709 122.820 -0.015 0.000 1.902 267 A HA -0.289 4.030 4.320 -0.003 0.000 0.217 267 A C 2.343 179.904 177.584 -0.039 0.000 1.181 267 A CA 2.292 54.307 52.037 -0.037 0.000 0.623 267 A CB -0.514 18.471 19.000 -0.025 0.000 0.818 267 A HN 0.545 nan 8.150 nan 0.000 0.443 268 K N 0.016 120.403 120.400 -0.021 0.000 2.032 268 K HA -0.141 4.178 4.320 -0.003 0.000 0.209 268 K C 1.828 178.414 176.600 -0.023 0.000 1.048 268 K CA 2.045 58.321 56.287 -0.020 0.000 0.927 268 K CB -0.328 32.165 32.500 -0.012 0.000 0.712 268 K HN 0.458 nan 8.250 nan 0.000 0.441 269 V N -1.252 118.653 119.914 -0.015 0.000 2.951 269 V HA -0.059 4.059 4.120 -0.003 0.000 0.255 269 V C 1.949 178.010 176.094 -0.055 0.000 1.088 269 V CA 1.662 63.964 62.300 0.004 0.000 1.109 269 V CB -0.568 31.301 31.823 0.077 0.000 0.724 269 V HN 0.474 nan 8.190 nan 0.000 0.471 270 T N -3.117 111.344 114.554 -0.155 0.000 3.051 270 T HA 0.385 4.734 4.350 -0.003 0.000 0.255 270 T C 1.781 176.386 174.700 -0.158 0.000 1.085 270 T CA 0.950 62.879 62.100 -0.285 0.000 1.109 270 T CB 0.239 68.875 68.868 -0.387 0.000 0.921 270 T HN 1.556 nan 8.240 nan 0.000 0.488 271 G N 1.483 110.224 108.800 -0.098 0.000 2.143 271 G HA2 -0.015 3.944 3.960 -0.003 0.000 0.249 271 G HA3 -0.015 3.944 3.960 -0.003 0.000 0.249 271 G C 0.269 175.130 174.900 -0.066 0.000 0.981 271 G CA -0.056 45.004 45.100 -0.067 0.000 0.665 271 G HN 1.135 nan 8.290 nan 0.000 0.528 272 A N -0.290 122.482 122.820 -0.080 0.000 2.386 272 A HA 0.747 5.065 4.320 -0.003 0.000 0.248 272 A C 1.480 179.035 177.584 -0.049 0.000 1.082 272 A CA 1.390 53.386 52.037 -0.068 0.000 0.789 272 A CB 0.478 19.429 19.000 -0.081 0.000 1.025 272 A HN 1.423 nan 8.150 nan 0.000 0.490 273 T N -2.131 112.398 114.554 -0.041 0.000 2.964 273 T HA 0.119 4.467 4.350 -0.003 0.000 0.249 273 T C 0.231 174.914 174.700 -0.029 0.000 1.000 273 T CA 0.579 62.660 62.100 -0.031 0.000 0.992 273 T CB -0.172 68.681 68.868 -0.026 0.000 1.087 273 T HN 0.546 nan 8.240 nan 0.000 0.489 274 D N 1.849 122.228 120.400 -0.035 0.000 2.435 274 D HA 0.205 4.844 4.640 -0.003 0.000 0.230 274 D C 0.970 177.247 176.300 -0.039 0.000 1.215 274 D CA -0.497 53.482 54.000 -0.035 0.000 0.947 274 D CB -0.010 40.766 40.800 -0.039 0.000 1.048 274 D HN 0.283 nan 8.370 nan 0.000 0.512 275 L N 2.320 123.525 121.223 -0.029 0.000 2.633 275 L HA -0.099 4.239 4.340 -0.003 0.000 0.235 275 L C 1.910 178.758 176.870 -0.038 0.000 1.163 275 L CA 0.683 55.507 54.840 -0.027 0.000 0.859 275 L CB -0.333 41.719 42.059 -0.011 0.000 0.973 275 L HN 0.355 nan 8.230 nan 0.000 0.451 276 S N -2.597 113.076 115.700 -0.045 0.000 2.540 276 S HA 0.022 4.490 4.470 -0.003 0.000 0.218 276 S C 0.883 175.433 174.600 -0.084 0.000 0.977 276 S CA -0.526 57.640 58.200 -0.056 0.000 0.918 276 S CB -0.209 62.966 63.200 -0.041 0.000 0.806 276 S HN 0.345 nan 8.310 nan 0.000 0.496 277 N N 3.005 121.655 118.700 -0.083 0.000 2.454 277 N HA 0.022 4.761 4.740 -0.003 0.000 0.260 277 N C 0.964 176.388 175.510 -0.142 0.000 1.218 277 N CA 0.201 53.193 53.050 -0.097 0.000 0.904 277 N CB 0.967 39.406 38.487 -0.079 0.000 1.065 277 N HN 0.463 nan 8.380 nan 0.000 0.462 278 K N 2.192 122.495 120.400 -0.162 0.000 2.113 278 K HA -0.145 4.173 4.320 -0.003 0.000 0.208 278 K C 1.384 177.827 176.600 -0.263 0.000 1.047 278 K CA 1.490 57.634 56.287 -0.238 0.000 0.928 278 K CB 0.035 32.389 32.500 -0.243 0.000 0.716 278 K HN 0.473 nan 8.250 nan 0.000 0.446 279 S N 1.100 116.707 115.700 -0.156 0.000 2.419 279 S HA -0.060 4.408 4.470 -0.003 0.000 0.233 279 S C 1.778 176.266 174.600 -0.186 0.000 1.016 279 S CA 0.947 59.070 58.200 -0.129 0.000 0.974 279 S CB -0.147 63.102 63.200 0.082 0.000 0.786 279 S HN 0.272 nan 8.310 nan 0.000 0.492 280 L N 0.859 121.990 121.223 -0.155 0.000 2.083 280 L HA -0.095 4.244 4.340 -0.003 0.000 0.209 280 L C 2.678 179.455 176.870 -0.154 0.000 1.083 280 L CA 1.215 55.984 54.840 -0.118 0.000 0.752 280 L CB -0.393 41.612 42.059 -0.090 0.000 0.899 280 L HN 0.227 nan 8.230 nan 0.000 0.433 281 R N -0.682 119.635 120.500 -0.305 0.000 2.073 281 R HA -0.090 4.248 4.340 -0.003 0.000 0.229 281 R C 2.259 178.320 176.300 -0.398 0.000 1.120 281 R CA 1.073 56.863 56.100 -0.517 0.000 0.967 281 R CB -0.511 29.184 30.300 -1.008 0.000 0.862 281 R HN 0.172 nan 8.270 nan 0.000 0.436 282 V N 1.726 121.369 119.914 -0.451 0.000 2.287 282 V HA -0.258 3.861 4.120 -0.003 0.000 0.248 282 V C 2.295 178.103 176.094 -0.478 0.000 1.053 282 V CA 1.811 63.768 62.300 -0.572 0.000 1.027 282 V CB -0.404 30.848 31.823 -0.952 0.000 0.646 282 V HN 0.268 nan 8.190 nan 0.000 0.447 283 I N 0.339 120.764 120.570 -0.242 0.000 2.252 283 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 283 I C 2.686 178.945 176.117 0.236 0.000 1.102 283 I CA 1.387 62.727 61.300 0.065 0.000 1.385 283 I CB -0.646 37.464 38.000 0.184 0.000 1.064 283 I HN 0.284 nan 8.210 nan 0.000 0.414 284 A N 0.649 123.582 122.820 0.188 0.000 1.908 284 A HA -0.332 3.986 4.320 -0.003 0.000 0.218 284 A C 1.989 179.836 177.584 0.437 0.000 1.181 284 A CA 2.512 54.740 52.037 0.319 0.000 0.627 284 A CB -0.844 18.401 19.000 0.409 0.000 0.818 284 A HN 0.521 nan 8.150 nan 0.000 0.445 285 D N -1.876 118.779 120.400 0.425 0.000 2.117 285 D HA -0.186 4.452 4.640 -0.003 0.000 0.198 285 D C 1.751 178.346 176.300 0.492 0.000 0.982 285 D CA 1.418 55.715 54.000 0.496 0.000 0.828 285 D CB -0.130 40.958 40.800 0.480 0.000 0.967 285 D HN 0.520 nan 8.370 nan 0.000 0.464 286 H N -0.533 118.703 119.070 0.276 0.000 2.423 286 H HA 0.015 4.569 4.556 -0.003 0.000 0.297 286 H C 1.841 177.398 175.328 0.381 0.000 1.075 286 H CA 0.784 57.007 56.048 0.292 0.000 1.342 286 H CB -0.430 29.466 29.762 0.224 0.000 1.395 286 H HN 0.232 nan 8.280 nan 0.000 0.530 287 I N 0.930 121.785 120.570 0.474 0.000 2.361 287 I HA -0.204 3.965 4.170 -0.003 0.000 0.251 287 I C 2.101 178.211 176.117 -0.012 0.000 1.133 287 I CA 1.183 62.527 61.300 0.074 0.000 1.413 287 I CB -0.168 37.741 38.000 -0.152 0.000 1.073 287 I HN 0.063 nan 8.210 nan 0.000 0.424 288 R N 0.150 120.668 120.500 0.030 0.000 2.070 288 R HA -0.129 4.209 4.340 -0.003 0.000 0.233 288 R C 2.444 178.622 176.300 -0.204 0.000 1.137 288 R CA 1.906 57.890 56.100 -0.193 0.000 0.945 288 R CB -1.009 29.121 30.300 -0.283 0.000 0.845 288 R HN 0.552 nan 8.270 nan 0.000 0.430 289 S N 0.746 116.487 115.700 0.068 0.000 2.356 289 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 289 S C 2.448 177.086 174.600 0.064 0.000 1.032 289 S CA 1.340 59.630 58.200 0.150 0.000 1.005 289 S CB -0.813 62.493 63.200 0.177 0.000 0.867 289 S HN 0.345 nan 8.310 nan 0.000 0.449 290 C N 2.318 121.665 119.300 0.078 0.000 2.432 290 C HA 0.170 4.628 4.460 -0.003 0.000 0.277 290 C C 3.398 178.379 174.990 -0.015 0.000 1.249 290 C CA 0.650 59.706 59.018 0.064 0.000 1.725 290 C CB -1.740 26.137 27.740 0.229 0.000 2.028 290 C HN 0.755 nan 8.230 nan 0.000 0.477 291 A N -0.275 122.491 122.820 -0.090 0.000 1.902 291 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 291 A C 1.881 179.330 177.584 -0.226 0.000 1.181 291 A CA 1.535 53.449 52.037 -0.205 0.000 0.623 291 A CB -0.822 17.984 19.000 -0.324 0.000 0.818 291 A HN 0.525 nan 8.150 nan 0.000 0.443 292 F N -0.098 119.731 119.950 -0.202 0.000 2.186 292 F HA -0.049 4.477 4.527 -0.003 0.000 0.299 292 F C 2.097 177.857 175.800 -0.066 0.000 1.090 292 F CA 1.114 59.036 58.000 -0.130 0.000 1.307 292 F CB -0.295 38.628 39.000 -0.128 0.000 1.019 292 F HN 0.094 nan 8.300 nan 0.000 0.489 293 L N -0.377 120.889 121.223 0.072 0.000 2.046 293 L HA -0.241 4.097 4.340 -0.003 0.000 0.208 293 L C 2.292 179.159 176.870 -0.005 0.000 1.077 293 L CA 1.338 56.159 54.840 -0.033 0.000 0.747 293 L CB -0.621 41.336 42.059 -0.171 0.000 0.896 293 L HN 0.136 nan 8.230 nan 0.000 0.432 294 I N -0.268 120.290 120.570 -0.020 0.000 2.252 294 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 294 I C 2.773 178.873 176.117 -0.028 0.000 1.102 294 I CA 1.105 62.393 61.300 -0.019 0.000 1.385 294 I CB -0.493 37.485 38.000 -0.036 0.000 1.064 294 I HN 0.183 nan 8.210 nan 0.000 0.414 295 A N 0.146 122.927 122.820 -0.064 0.000 1.972 295 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 295 A C 1.684 179.265 177.584 -0.006 0.000 1.169 295 A CA 1.900 53.895 52.037 -0.070 0.000 0.635 295 A CB -0.445 18.459 19.000 -0.161 0.000 0.810 295 A HN 0.338 nan 8.150 nan 0.000 0.446 296 D N -1.781 118.640 120.400 0.035 0.000 2.328 296 D HA 0.323 4.961 4.640 -0.003 0.000 0.221 296 D C 1.260 177.601 176.300 0.068 0.000 1.072 296 D CA 1.083 55.122 54.000 0.065 0.000 0.850 296 D CB 0.348 41.207 40.800 0.099 0.000 0.922 296 D HN 0.574 nan 8.370 nan 0.000 0.516 297 G N -0.432 108.399 108.800 0.052 0.000 2.211 297 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.201 297 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.201 297 G C 0.308 175.253 174.900 0.074 0.000 0.997 297 G CA -0.085 45.051 45.100 0.060 0.000 0.652 297 G HN 0.224 nan 8.290 nan 0.000 0.500 298 V N 3.156 123.120 119.914 0.083 0.000 2.555 298 V HA 0.621 4.739 4.120 -0.003 0.000 0.286 298 V C 0.650 176.789 176.094 0.074 0.000 1.044 298 V CA 0.098 62.462 62.300 0.107 0.000 1.026 298 V CB 1.401 33.307 31.823 0.139 0.000 0.981 298 V HN 0.307 nan 8.190 nan 0.000 0.480 299 M N 5.893 125.541 119.600 0.079 0.000 2.383 299 M HA 0.484 4.963 4.480 -0.003 0.000 0.325 299 M C -2.650 173.695 176.300 0.076 0.000 1.092 299 M CA -2.691 52.646 55.300 0.062 0.000 0.961 299 M CB 1.512 34.142 32.600 0.049 0.000 1.672 299 M HN 0.291 nan 8.290 nan 0.000 0.438 300 P HA 0.150 nan 4.420 nan 0.000 0.266 300 P C -0.487 176.865 177.300 0.087 0.000 1.195 300 P CA 0.175 63.321 63.100 0.077 0.000 0.768 300 P CB 0.591 32.325 31.700 0.055 0.000 0.838 301 S N 1.491 117.265 115.700 0.123 0.000 2.724 301 S HA 0.369 4.837 4.470 -0.003 0.000 0.278 301 S C -0.252 174.453 174.600 0.175 0.000 1.190 301 S CA -0.736 57.532 58.200 0.114 0.000 0.860 301 S CB 0.698 63.953 63.200 0.090 0.000 1.206 301 S HN 0.216 nan 8.310 nan 0.000 0.507 302 N N 1.416 120.159 118.700 0.072 0.000 2.273 302 N HA 0.299 5.037 4.740 -0.003 0.000 0.231 302 N C -1.014 174.383 175.510 -0.188 0.000 1.134 302 N CA 0.135 53.133 53.050 -0.086 0.000 0.856 302 N CB 0.337 38.739 38.487 -0.141 0.000 1.068 302 N HN 0.748 nan 8.380 nan 0.000 0.510 303 E N -0.982 119.227 120.200 0.015 0.000 2.356 303 E HA 0.465 4.813 4.350 -0.003 0.000 0.275 303 E C 0.267 176.935 176.600 0.112 0.000 0.904 303 E CA -0.836 55.579 56.400 0.025 0.000 0.757 303 E CB 1.113 30.814 29.700 0.002 0.000 1.232 303 E HN -0.234 nan 8.360 nan 0.000 0.442 304 N N 1.146 119.905 118.700 0.099 0.000 1.156 304 N HA -0.346 4.392 4.740 -0.003 0.000 0.125 304 N C 1.099 176.667 175.510 0.098 0.000 0.726 304 N CA 1.875 54.968 53.050 0.070 0.000 0.887 304 N CB -0.768 37.732 38.487 0.022 0.000 1.163 304 N HN 0.755 nan 8.380 nan 0.000 0.564 305 R N 0.815 121.348 120.500 0.055 0.000 2.081 305 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 305 R C 2.353 178.816 176.300 0.272 0.000 1.131 305 R CA 1.723 57.902 56.100 0.132 0.000 0.960 305 R CB -0.795 29.598 30.300 0.155 0.000 0.856 305 R HN 0.684 nan 8.270 nan 0.000 0.436 306 G N -0.010 108.910 108.800 0.201 0.000 2.450 306 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.220 306 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.220 306 G C 1.163 176.195 174.900 0.221 0.000 1.130 306 G CA 0.521 45.734 45.100 0.187 0.000 0.760 306 G HN 0.307 nan 8.290 nan 0.000 0.557 307 Y N 1.081 121.434 120.300 0.088 0.000 2.286 307 Y HA 0.022 4.570 4.550 -0.003 0.000 0.293 307 Y C 2.789 178.741 175.900 0.086 0.000 1.124 307 Y CA 0.590 58.735 58.100 0.074 0.000 1.178 307 Y CB -0.211 38.294 38.460 0.076 0.000 1.010 307 Y HN 0.043 nan 8.280 nan 0.000 0.536 308 V N 0.186 120.164 119.914 0.105 0.000 2.332 308 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 308 V C 2.394 178.507 176.094 0.032 0.000 1.055 308 V CA 1.783 64.121 62.300 0.064 0.000 1.038 308 V CB -1.081 30.907 31.823 0.274 0.000 0.651 308 V HN 0.435 nan 8.190 nan 0.000 0.450 309 L N 0.691 121.977 121.223 0.105 0.000 2.017 309 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 309 L C 2.602 179.455 176.870 -0.029 0.000 1.073 309 L CA 2.388 57.250 54.840 0.036 0.000 0.745 309 L CB -0.799 41.303 42.059 0.072 0.000 0.894 309 L HN 0.268 nan 8.230 nan 0.000 0.432 310 R N -0.671 119.808 120.500 -0.035 0.000 2.091 310 R HA -0.184 4.155 4.340 -0.003 0.000 0.238 310 R C 2.449 178.614 176.300 -0.225 0.000 1.136 310 R CA 1.747 57.792 56.100 -0.091 0.000 0.959 310 R CB -0.229 30.069 30.300 -0.004 0.000 0.856 310 R HN 0.352 nan 8.270 nan 0.000 0.437 311 R N 0.097 120.401 120.500 -0.327 0.000 2.083 311 R HA -0.107 4.231 4.340 -0.003 0.000 0.237 311 R C 2.359 178.516 176.300 -0.240 0.000 1.137 311 R CA 2.028 57.916 56.100 -0.353 0.000 0.951 311 R CB -0.382 29.673 30.300 -0.409 0.000 0.851 311 R HN 0.322 nan 8.270 nan 0.000 0.434 312 I N 0.380 120.829 120.570 -0.202 0.000 2.252 312 I HA -0.256 3.913 4.170 -0.003 0.000 0.245 312 I C 2.224 178.229 176.117 -0.187 0.000 1.102 312 I CA 1.224 62.376 61.300 -0.246 0.000 1.385 312 I CB -0.279 37.556 38.000 -0.275 0.000 1.064 312 I HN 0.123 nan 8.210 nan 0.000 0.414 313 I N 0.623 121.110 120.570 -0.138 0.000 2.163 313 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 313 I C 2.762 178.718 176.117 -0.268 0.000 1.085 313 I CA 1.568 62.769 61.300 -0.165 0.000 1.347 313 I CB -0.427 37.552 38.000 -0.035 0.000 1.044 313 I HN 0.157 nan 8.210 nan 0.000 0.408 314 R N 0.322 120.651 120.500 -0.286 0.000 2.092 314 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 314 R C 2.447 178.646 176.300 -0.170 0.000 1.119 314 R CA 1.028 56.884 56.100 -0.406 0.000 0.970 314 R CB -0.286 29.442 30.300 -0.954 0.000 0.864 314 R HN 0.365 nan 8.270 nan 0.000 0.440 315 R N 0.366 120.798 120.500 -0.113 0.000 2.096 315 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 315 R C 2.335 178.756 176.300 0.202 0.000 1.127 315 R CA 1.347 57.489 56.100 0.068 0.000 0.968 315 R CB -0.304 30.087 30.300 0.151 0.000 0.861 315 R HN 0.192 nan 8.270 nan 0.000 0.440 316 A N 0.581 123.464 122.820 0.106 0.000 1.877 316 A HA -0.115 4.203 4.320 -0.003 0.000 0.216 316 A C 2.320 179.898 177.584 -0.010 0.000 1.186 316 A CA 1.381 53.400 52.037 -0.029 0.000 0.620 316 A CB -0.541 18.137 19.000 -0.536 0.000 0.822 316 A HN 0.118 nan 8.150 nan 0.000 0.443 317 V N 0.275 120.122 119.914 -0.112 0.000 2.407 317 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 317 V C 2.735 178.961 176.094 0.220 0.000 1.055 317 V CA 2.093 64.459 62.300 0.111 0.000 1.049 317 V CB -0.851 31.041 31.823 0.115 0.000 0.662 317 V HN 0.542 nan 8.190 nan 0.000 0.455 318 R N -0.456 120.131 120.500 0.145 0.000 2.083 318 R HA -0.167 4.171 4.340 -0.003 0.000 0.237 318 R C 2.288 178.569 176.300 -0.032 0.000 1.137 318 R CA 1.821 57.938 56.100 0.029 0.000 0.951 318 R CB -0.744 29.525 30.300 -0.053 0.000 0.851 318 R HN 0.606 nan 8.270 nan 0.000 0.434 319 H N -1.231 117.850 119.070 0.017 0.000 2.387 319 H HA -0.077 4.477 4.556 -0.003 0.000 0.299 319 H C 1.843 177.142 175.328 -0.049 0.000 1.090 319 H CA 1.503 57.535 56.048 -0.027 0.000 1.332 319 H CB -0.177 29.549 29.762 -0.060 0.000 1.386 319 H HN 0.410 nan 8.280 nan 0.000 0.516 320 G N 0.969 109.841 108.800 0.120 0.000 2.422 320 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.218 320 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.218 320 G C 1.690 176.499 174.900 -0.151 0.000 1.146 320 G CA 0.619 45.593 45.100 -0.209 0.000 0.769 320 G HN 0.407 nan 8.290 nan 0.000 0.547 321 N N 0.403 119.100 118.700 -0.006 0.000 2.142 321 N HA -0.079 4.660 4.740 -0.003 0.000 0.186 321 N C 2.183 177.658 175.510 -0.059 0.000 1.023 321 N CA 1.286 54.320 53.050 -0.026 0.000 0.852 321 N CB -0.259 38.220 38.487 -0.012 0.000 0.998 321 N HN 0.362 nan 8.380 nan 0.000 0.424 322 M N 0.448 120.006 119.600 -0.070 0.000 2.229 322 M HA -0.052 4.427 4.480 -0.003 0.000 0.264 322 M C 1.677 177.935 176.300 -0.070 0.000 1.063 322 M CA 1.046 56.301 55.300 -0.073 0.000 1.114 322 M CB 0.124 32.668 32.600 -0.094 0.000 1.387 322 M HN 0.142 nan 8.290 nan 0.000 0.420 323 L N -0.615 120.555 121.223 -0.089 0.000 2.478 323 L HA 0.111 4.449 4.340 -0.003 0.000 0.223 323 L C 1.184 177.990 176.870 -0.107 0.000 1.140 323 L CA 0.594 55.372 54.840 -0.103 0.000 0.842 323 L CB -0.298 41.677 42.059 -0.141 0.000 0.953 323 L HN 0.650 nan 8.230 nan 0.000 0.452 324 G N 0.161 108.898 108.800 -0.103 0.000 2.141 324 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.195 324 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.195 324 G C 0.269 175.114 174.900 -0.092 0.000 1.012 324 G CA -0.196 44.856 45.100 -0.080 0.000 0.696 324 G HN 0.429 nan 8.290 nan 0.000 0.508 325 A N -0.495 122.241 122.820 -0.141 0.000 2.524 325 A HA 0.631 4.949 4.320 -0.003 0.000 0.250 325 A C 1.242 178.817 177.584 -0.016 0.000 1.078 325 A CA 1.158 53.116 52.037 -0.132 0.000 0.761 325 A CB 0.383 19.208 19.000 -0.291 0.000 1.012 325 A HN 0.336 nan 8.150 nan 0.000 0.500 326 K N 0.545 120.950 120.400 0.007 0.000 2.356 326 K HA 0.078 4.397 4.320 -0.003 0.000 0.195 326 K C 0.524 177.164 176.600 0.067 0.000 1.037 326 K CA 1.352 57.657 56.287 0.029 0.000 1.014 326 K CB 0.279 32.789 32.500 0.017 0.000 0.815 326 K HN 0.935 nan 8.250 nan 0.000 0.507 327 E N -1.812 118.453 120.200 0.108 0.000 2.456 327 E HA 0.299 4.647 4.350 -0.003 0.000 0.276 327 E C -1.051 175.696 176.600 0.244 0.000 0.981 327 E CA -1.005 55.482 56.400 0.146 0.000 0.814 327 E CB 0.681 30.453 29.700 0.118 0.000 1.382 327 E HN -0.253 nan 8.360 nan 0.000 0.459 328 T N 1.626 116.321 114.554 0.235 0.000 2.822 328 T HA 0.062 4.410 4.350 -0.003 0.000 0.288 328 T C 0.062 174.941 174.700 0.297 0.000 0.991 328 T CA 0.572 62.839 62.100 0.279 0.000 1.176 328 T CB -0.360 68.686 68.868 0.296 0.000 0.951 328 T HN 0.512 nan 8.240 nan 0.000 0.526 329 F N 0.754 120.788 119.950 0.139 0.000 2.729 329 F HA 0.391 4.916 4.527 -0.003 0.000 0.304 329 F C 1.459 177.258 175.800 -0.002 0.000 1.008 329 F CA -0.617 57.385 58.000 0.002 0.000 1.188 329 F CB -0.409 38.617 39.000 0.043 0.000 0.980 329 F HN 0.441 nan 8.300 nan 0.000 0.627 330 F N 2.584 121.921 119.950 -1.023 0.000 2.126 330 F HA -0.159 4.366 4.527 -0.003 0.000 0.299 330 F C 2.597 178.255 175.800 -0.236 0.000 1.096 330 F CA 1.907 59.498 58.000 -0.683 0.000 1.255 330 F CB -0.991 37.611 39.000 -0.664 0.000 0.997 330 F HN 0.271 nan 8.300 nan 0.000 0.479 331 Y N -0.178 120.013 120.300 -0.181 0.000 2.403 331 Y HA -0.041 4.507 4.550 -0.003 0.000 0.291 331 Y C 1.791 177.602 175.900 -0.149 0.000 1.143 331 Y CA 1.164 59.149 58.100 -0.192 0.000 1.257 331 Y CB -1.313 37.088 38.460 -0.099 0.000 0.984 331 Y HN -0.015 nan 8.280 nan 0.000 0.550 332 K N 0.746 120.664 120.400 -0.805 0.000 2.504 332 K HA 0.077 4.396 4.320 -0.003 0.000 0.195 332 K C 1.295 177.741 176.600 -0.257 0.000 1.036 332 K CA 0.739 56.689 56.287 -0.562 0.000 0.984 332 K CB -0.062 32.131 32.500 -0.512 0.000 0.788 332 K HN 0.451 nan 8.250 nan 0.000 0.488 333 L N 0.108 121.185 121.223 -0.243 0.000 2.567 333 L HA -0.019 4.319 4.340 -0.003 0.000 0.225 333 L C 1.831 178.581 176.870 -0.200 0.000 1.119 333 L CA -0.033 54.700 54.840 -0.178 0.000 0.871 333 L CB 0.049 42.015 42.059 -0.155 0.000 1.036 333 L HN -0.084 nan 8.230 nan 0.000 0.459 334 V N 0.484 120.266 119.914 -0.221 0.000 2.343 334 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 334 V C 2.624 178.622 176.094 -0.159 0.000 1.051 334 V CA 2.144 64.321 62.300 -0.206 0.000 1.036 334 V CB -1.174 30.543 31.823 -0.176 0.000 0.654 334 V HN 0.566 nan 8.190 nan 0.000 0.451 335 G N 0.666 109.394 108.800 -0.120 0.000 2.480 335 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.216 335 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.216 335 G C -0.151 174.696 174.900 -0.088 0.000 1.200 335 G CA 1.202 46.246 45.100 -0.093 0.000 0.782 335 G HN 0.510 nan 8.290 nan 0.000 0.554 336 P HA -0.101 nan 4.420 nan 0.000 0.216 336 P C 2.000 179.251 177.300 -0.082 0.000 1.150 336 P CA 0.640 63.699 63.100 -0.070 0.000 0.843 336 P CB -0.093 31.572 31.700 -0.058 0.000 0.787 337 L N -0.703 120.456 121.223 -0.107 0.000 2.027 337 L HA -0.118 4.220 4.340 -0.003 0.000 0.206 337 L C 2.199 179.007 176.870 -0.105 0.000 1.074 337 L CA 1.707 56.476 54.840 -0.118 0.000 0.745 337 L CB -1.264 40.703 42.059 -0.155 0.000 0.898 337 L HN -0.133 nan 8.230 nan 0.000 0.433 338 I N -0.103 120.392 120.570 -0.124 0.000 2.264 338 I HA -0.316 3.853 4.170 -0.003 0.000 0.248 338 I C 1.863 177.941 176.117 -0.064 0.000 1.111 338 I CA 1.450 62.688 61.300 -0.104 0.000 1.382 338 I CB -0.552 37.379 38.000 -0.115 0.000 1.060 338 I HN 0.300 nan 8.210 nan 0.000 0.418 339 D N 0.079 120.441 120.400 -0.064 0.000 2.219 339 D HA -0.109 4.529 4.640 -0.003 0.000 0.205 339 D C 2.071 178.343 176.300 -0.046 0.000 0.970 339 D CA 1.373 55.344 54.000 -0.048 0.000 0.851 339 D CB 0.003 40.776 40.800 -0.045 0.000 0.943 339 D HN 0.398 nan 8.370 nan 0.000 0.488 340 V N -2.840 117.039 119.914 -0.059 0.000 3.660 340 V HA 0.137 4.255 4.120 -0.003 0.000 0.276 340 V C 1.630 177.687 176.094 -0.063 0.000 1.317 340 V CA 0.149 62.408 62.300 -0.069 0.000 1.097 340 V CB 0.125 31.886 31.823 -0.104 0.000 0.863 340 V HN -0.068 nan 8.190 nan 0.000 0.438 341 M N 1.113 120.693 119.600 -0.032 0.000 2.541 341 M HA 0.364 4.843 4.480 -0.003 0.000 0.252 341 M C 1.626 177.938 176.300 0.021 0.000 1.125 341 M CA 0.903 56.211 55.300 0.012 0.000 1.091 341 M CB -0.837 31.831 32.600 0.115 0.000 1.420 341 M HN 0.667 nan 8.290 nan 0.000 0.486 342 G N 1.434 110.236 108.800 0.003 0.000 2.582 342 G HA2 -0.371 3.588 3.960 -0.003 0.000 0.288 342 G HA3 -0.371 3.588 3.960 -0.003 0.000 0.288 342 G C 0.881 175.794 174.900 0.023 0.000 1.247 342 G CA 1.302 46.406 45.100 0.007 0.000 0.972 342 G HN 0.492 nan 8.290 nan 0.000 0.557 343 S N -0.037 115.678 115.700 0.024 0.000 2.447 343 S HA 0.260 4.728 4.470 -0.003 0.000 0.233 343 S C 2.458 177.091 174.600 0.055 0.000 1.006 343 S CA 1.634 59.853 58.200 0.032 0.000 0.957 343 S CB -0.271 62.944 63.200 0.026 0.000 0.773 343 S HN 2.031 nan 8.310 nan 0.000 0.507 344 A N 1.162 124.023 122.820 0.067 0.000 2.209 344 A HA 0.418 4.736 4.320 -0.003 0.000 0.212 344 A C 1.925 179.651 177.584 0.236 0.000 1.158 344 A CA 0.801 52.901 52.037 0.105 0.000 0.742 344 A CB -0.859 18.176 19.000 0.058 0.000 0.790 344 A HN 0.641 nan 8.150 nan 0.000 0.472 345 G N 0.050 108.969 108.800 0.199 0.000 3.393 345 G HA2 0.209 4.168 3.960 -0.003 0.000 0.255 345 G HA3 0.209 4.168 3.960 -0.003 0.000 0.255 345 G C 0.955 175.877 174.900 0.037 0.000 1.097 345 G CA 0.559 45.777 45.100 0.196 0.000 0.780 345 G HN 0.749 nan 8.290 nan 0.000 0.540 346 E N 0.762 120.995 120.200 0.056 0.000 2.118 346 E HA -0.187 4.162 4.350 -0.003 0.000 0.195 346 E C 1.028 177.621 176.600 -0.012 0.000 0.992 346 E CA 1.284 57.691 56.400 0.012 0.000 0.804 346 E CB -0.217 29.497 29.700 0.022 0.000 0.741 346 E HN 0.174 nan 8.360 nan 0.000 0.458 347 D N 0.705 121.112 120.400 0.013 0.000 2.178 347 D HA -0.099 4.539 4.640 -0.003 0.000 0.202 347 D C 1.988 178.226 176.300 -0.104 0.000 0.974 347 D CA 0.643 54.634 54.000 -0.014 0.000 0.841 347 D CB -0.059 40.768 40.800 0.044 0.000 0.953 347 D HN 0.197 nan 8.370 nan 0.000 0.478 348 L N 1.208 122.299 121.223 -0.219 0.000 2.095 348 L HA -0.043 4.295 4.340 -0.003 0.000 0.204 348 L C 2.050 178.783 176.870 -0.229 0.000 1.080 348 L CA 1.640 56.262 54.840 -0.364 0.000 0.759 348 L CB -0.380 41.227 42.059 -0.753 0.000 0.914 348 L HN -0.203 nan 8.230 nan 0.000 0.439 349 K N -0.389 119.912 120.400 -0.165 0.000 2.097 349 K HA -0.242 4.076 4.320 -0.003 0.000 0.206 349 K C 2.414 178.963 176.600 -0.084 0.000 1.049 349 K CA 1.458 57.678 56.287 -0.112 0.000 0.933 349 K CB -0.187 32.267 32.500 -0.077 0.000 0.717 349 K HN 0.296 nan 8.250 nan 0.000 0.442 350 R N 0.531 120.988 120.500 -0.072 0.000 2.127 350 R HA -0.130 4.208 4.340 -0.003 0.000 0.238 350 R C 0.860 177.125 176.300 -0.058 0.000 1.134 350 R CA 1.710 57.779 56.100 -0.052 0.000 0.975 350 R CB 0.115 30.391 30.300 -0.039 0.000 0.865 350 R HN 0.297 nan 8.270 nan 0.000 0.447 351 Q N -0.492 119.261 119.800 -0.079 0.000 2.165 351 Q HA 0.033 4.371 4.340 -0.003 0.000 0.245 351 Q C 0.804 176.750 176.000 -0.090 0.000 0.841 351 Q CA -0.282 55.476 55.803 -0.075 0.000 1.078 351 Q CB 1.164 29.858 28.738 -0.074 0.000 1.169 351 Q HN 0.365 nan 8.270 nan 0.000 0.475 352 Q N 1.030 120.775 119.800 -0.093 0.000 2.045 352 Q HA -0.264 4.074 4.340 -0.003 0.000 0.206 352 Q C 1.845 177.803 176.000 -0.070 0.000 0.991 352 Q CA 2.099 57.845 55.803 -0.096 0.000 0.851 352 Q CB -0.031 28.657 28.738 -0.083 0.000 0.911 352 Q HN 0.504 nan 8.270 nan 0.000 0.418 353 A N 0.612 123.400 122.820 -0.053 0.000 1.877 353 A HA -0.284 4.034 4.320 -0.003 0.000 0.216 353 A C 2.032 179.587 177.584 -0.048 0.000 1.186 353 A CA 1.785 53.797 52.037 -0.041 0.000 0.620 353 A CB -0.881 18.098 19.000 -0.035 0.000 0.822 353 A HN 0.665 nan 8.150 nan 0.000 0.443 354 Q N -0.221 119.549 119.800 -0.050 0.000 2.050 354 Q HA -0.145 4.194 4.340 -0.003 0.000 0.202 354 Q C 2.001 177.969 176.000 -0.054 0.000 0.980 354 Q CA 2.156 57.931 55.803 -0.047 0.000 0.840 354 Q CB -0.233 28.480 28.738 -0.042 0.000 0.898 354 Q HN 0.414 nan 8.270 nan 0.000 0.424 355 V N 1.221 121.093 119.914 -0.070 0.000 2.343 355 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 355 V C 2.035 178.090 176.094 -0.066 0.000 1.051 355 V CA 2.203 64.454 62.300 -0.082 0.000 1.036 355 V CB -0.618 31.125 31.823 -0.132 0.000 0.654 355 V HN 0.408 nan 8.190 nan 0.000 0.451 356 E N -0.306 119.863 120.200 -0.052 0.000 2.058 356 E HA -0.319 4.030 4.350 -0.003 0.000 0.194 356 E C 2.295 178.857 176.600 -0.064 0.000 0.997 356 E CA 1.601 58.000 56.400 -0.002 0.000 0.801 356 E CB -0.181 29.548 29.700 0.049 0.000 0.746 356 E HN 0.483 nan 8.360 nan 0.000 0.450 357 Q N 0.670 120.418 119.800 -0.088 0.000 2.084 357 Q HA -0.127 4.212 4.340 -0.003 0.000 0.202 357 Q C 2.086 178.037 176.000 -0.081 0.000 0.978 357 Q CA 1.242 56.976 55.803 -0.116 0.000 0.844 357 Q CB -0.234 28.453 28.738 -0.086 0.000 0.898 357 Q HN 0.130 nan 8.270 nan 0.000 0.426 358 V N 0.386 120.272 119.914 -0.047 0.000 2.287 358 V HA -0.269 3.850 4.120 -0.003 0.000 0.248 358 V C 2.306 178.402 176.094 0.003 0.000 1.053 358 V CA 1.835 64.123 62.300 -0.019 0.000 1.027 358 V CB -0.595 31.222 31.823 -0.010 0.000 0.646 358 V HN 0.369 nan 8.190 nan 0.000 0.447 359 L N -0.400 120.831 121.223 0.013 0.000 2.093 359 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 359 L C 2.560 179.482 176.870 0.087 0.000 1.085 359 L CA 1.719 56.608 54.840 0.082 0.000 0.755 359 L CB -0.569 41.531 42.059 0.069 0.000 0.904 359 L HN 0.318 nan 8.230 nan 0.000 0.435 360 K N -0.165 120.223 120.400 -0.020 0.000 2.025 360 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 360 K C 2.055 178.620 176.600 -0.058 0.000 1.049 360 K CA 1.832 58.039 56.287 -0.133 0.000 0.933 360 K CB -0.042 32.131 32.500 -0.545 0.000 0.714 360 K HN 0.141 nan 8.250 nan 0.000 0.438 361 T N 0.868 115.389 114.554 -0.056 0.000 2.684 361 T HA -0.175 4.173 4.350 -0.003 0.000 0.267 361 T C 1.624 176.340 174.700 0.027 0.000 1.036 361 T CA 1.822 63.911 62.100 -0.018 0.000 1.148 361 T CB -0.268 68.588 68.868 -0.020 0.000 0.863 361 T HN 0.361 nan 8.240 nan 0.000 0.436 362 E N 1.217 121.443 120.200 0.043 0.000 2.077 362 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 362 E C 2.115 178.779 176.600 0.106 0.000 0.989 362 E CA 1.524 57.964 56.400 0.067 0.000 0.800 362 E CB -0.193 29.543 29.700 0.060 0.000 0.746 362 E HN 0.637 nan 8.360 nan 0.000 0.452 363 E N 0.042 120.307 120.200 0.107 0.000 2.072 363 E HA -0.224 4.124 4.350 -0.003 0.000 0.191 363 E C 1.893 178.572 176.600 0.131 0.000 0.985 363 E CA 1.292 57.770 56.400 0.130 0.000 0.801 363 E CB -0.065 29.688 29.700 0.089 0.000 0.750 363 E HN 0.360 nan 8.360 nan 0.000 0.452 364 E N 0.115 120.368 120.200 0.089 0.000 2.085 364 E HA -0.275 4.073 4.350 -0.003 0.000 0.194 364 E C 2.136 178.787 176.600 0.086 0.000 0.994 364 E CA 1.372 57.814 56.400 0.071 0.000 0.801 364 E CB -0.085 29.637 29.700 0.036 0.000 0.743 364 E HN 0.170 nan 8.360 nan 0.000 0.453 365 Q N 0.303 120.163 119.800 0.101 0.000 2.061 365 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 365 Q C 1.808 177.929 176.000 0.202 0.000 0.984 365 Q CA 1.524 57.399 55.803 0.120 0.000 0.846 365 Q CB -0.392 28.409 28.738 0.104 0.000 0.902 365 Q HN 0.292 nan 8.270 nan 0.000 0.421 366 F N 0.261 120.237 119.950 0.044 0.000 2.259 366 F HA 0.136 4.662 4.527 -0.003 0.000 0.298 366 F C 1.891 177.741 175.800 0.084 0.000 1.088 366 F CA 0.919 58.955 58.000 0.061 0.000 1.358 366 F CB -0.849 38.166 39.000 0.025 0.000 1.040 366 F HN 0.166 nan 8.300 nan 0.000 0.505 367 A N 0.552 123.380 122.820 0.013 0.000 2.076 367 A HA -0.193 4.125 4.320 -0.003 0.000 0.220 367 A C 2.295 179.854 177.584 -0.041 0.000 1.160 367 A CA 1.361 53.353 52.037 -0.074 0.000 0.653 367 A CB -0.728 18.278 19.000 0.009 0.000 0.801 367 A HN 0.452 nan 8.150 nan 0.000 0.455 368 R N -0.732 119.780 120.500 0.020 0.000 2.152 368 R HA -0.089 4.249 4.340 -0.003 0.000 0.232 368 R C 1.653 177.981 176.300 0.047 0.000 1.117 368 R CA 1.724 57.846 56.100 0.037 0.000 0.981 368 R CB -0.266 30.067 30.300 0.055 0.000 0.870 368 R HN 0.737 nan 8.270 nan 0.000 0.451 369 T N -3.393 111.193 114.554 0.054 0.000 2.986 369 T HA 0.109 4.457 4.350 -0.003 0.000 0.264 369 T C 1.398 176.171 174.700 0.122 0.000 0.964 369 T CA -0.411 61.785 62.100 0.160 0.000 0.895 369 T CB 0.077 69.120 68.868 0.291 0.000 1.163 369 T HN 0.005 nan 8.240 nan 0.000 0.517 370 L N 2.298 123.405 121.223 -0.193 0.000 1.955 370 L HA 0.066 4.404 4.340 -0.003 0.000 0.213 370 L C 2.353 179.208 176.870 -0.023 0.000 1.072 370 L CA 2.065 56.717 54.840 -0.313 0.000 0.755 370 L CB -0.809 40.791 42.059 -0.766 0.000 0.888 370 L HN 0.259 nan 8.230 nan 0.000 0.432 371 E N -0.736 119.429 120.200 -0.059 0.000 2.077 371 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 371 E C 2.241 178.824 176.600 -0.028 0.000 0.989 371 E CA 1.334 57.717 56.400 -0.027 0.000 0.800 371 E CB -0.127 29.558 29.700 -0.024 0.000 0.746 371 E HN 0.509 nan 8.360 nan 0.000 0.452 372 R N -0.021 120.475 120.500 -0.008 0.000 2.081 372 R HA -0.089 4.249 4.340 -0.003 0.000 0.235 372 R C 2.515 178.640 176.300 -0.291 0.000 1.131 372 R CA 1.168 57.257 56.100 -0.019 0.000 0.960 372 R CB -0.460 29.934 30.300 0.158 0.000 0.856 372 R HN 0.180 nan 8.270 nan 0.000 0.436 373 G N 1.167 109.701 108.800 -0.443 0.000 2.408 373 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.217 373 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.217 373 G C 1.470 176.043 174.900 -0.545 0.000 1.150 373 G CA 0.292 44.723 45.100 -1.115 0.000 0.776 373 G HN 0.107 nan 8.290 nan 0.000 0.542 374 L N 0.589 121.765 121.223 -0.077 0.000 2.093 374 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 374 L C 3.398 180.222 176.870 -0.077 0.000 1.085 374 L CA 0.890 55.740 54.840 0.018 0.000 0.755 374 L CB -0.375 41.721 42.059 0.061 0.000 0.904 374 L HN 0.313 nan 8.230 nan 0.000 0.435 375 A N 0.121 122.874 122.820 -0.111 0.000 1.902 375 A HA -0.238 4.081 4.320 -0.003 0.000 0.217 375 A C 2.207 179.718 177.584 -0.122 0.000 1.181 375 A CA 1.731 53.711 52.037 -0.094 0.000 0.623 375 A CB -0.669 18.287 19.000 -0.074 0.000 0.818 375 A HN 0.331 nan 8.150 nan 0.000 0.443 376 L N -0.824 120.265 121.223 -0.222 0.000 2.046 376 L HA -0.103 4.236 4.340 -0.003 0.000 0.208 376 L C 2.224 179.001 176.870 -0.155 0.000 1.077 376 L CA 1.973 56.685 54.840 -0.213 0.000 0.747 376 L CB -0.567 41.268 42.059 -0.374 0.000 0.896 376 L HN 0.342 nan 8.230 nan 0.000 0.432 377 L N -0.367 120.753 121.223 -0.171 0.000 2.046 377 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 377 L C 2.069 178.915 176.870 -0.039 0.000 1.077 377 L CA 1.879 56.672 54.840 -0.078 0.000 0.747 377 L CB -1.093 40.952 42.059 -0.023 0.000 0.896 377 L HN 0.323 nan 8.230 nan 0.000 0.432 378 D N -0.222 120.154 120.400 -0.041 0.000 2.104 378 D HA -0.203 4.435 4.640 -0.003 0.000 0.194 378 D C 2.085 178.371 176.300 -0.024 0.000 0.994 378 D CA 1.541 55.526 54.000 -0.026 0.000 0.830 378 D CB -0.031 40.753 40.800 -0.027 0.000 0.959 378 D HN 0.525 nan 8.370 nan 0.000 0.452 379 E N 0.402 120.582 120.200 -0.034 0.000 2.085 379 E HA -0.165 4.183 4.350 -0.003 0.000 0.194 379 E C 1.968 178.559 176.600 -0.015 0.000 0.994 379 E CA 0.783 57.169 56.400 -0.024 0.000 0.801 379 E CB 0.092 29.775 29.700 -0.028 0.000 0.743 379 E HN 0.265 nan 8.360 nan 0.000 0.453 380 E N 0.378 120.568 120.200 -0.017 0.000 2.152 380 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 380 E C 2.212 178.813 176.600 0.003 0.000 0.983 380 E CA 0.544 56.943 56.400 -0.003 0.000 0.818 380 E CB 0.010 29.710 29.700 0.000 0.000 0.758 380 E HN 0.323 nan 8.360 nan 0.000 0.467 381 L N 0.360 121.582 121.223 -0.000 0.000 2.156 381 L HA -0.030 4.309 4.340 -0.003 0.000 0.208 381 L C 2.438 179.309 176.870 0.002 0.000 1.095 381 L CA 0.798 55.640 54.840 0.004 0.000 0.770 381 L CB -0.376 41.685 42.059 0.004 0.000 0.914 381 L HN 0.028 nan 8.230 nan 0.000 0.439 382 A N 1.039 123.858 122.820 -0.002 0.000 2.015 382 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 382 A C 2.080 179.664 177.584 0.000 0.000 1.163 382 A CA 1.713 53.749 52.037 -0.002 0.000 0.646 382 A CB -0.287 18.709 19.000 -0.005 0.000 0.806 382 A HN 0.544 nan 8.150 nan 0.000 0.448 383 K N -1.075 119.327 120.400 0.002 0.000 2.387 383 K HA 0.363 4.682 4.320 -0.003 0.000 0.203 383 K C -0.036 176.569 176.600 0.007 0.000 1.030 383 K CA -0.510 55.779 56.287 0.004 0.000 1.099 383 K CB -0.185 32.317 32.500 0.005 0.000 0.863 383 K HN 0.213 nan 8.250 nan 0.000 0.529 384 L N 2.370 123.597 121.223 0.008 0.000 2.410 384 L HA 0.148 4.486 4.340 -0.003 0.000 0.273 384 L C -0.434 176.442 176.870 0.009 0.000 1.144 384 L CA 0.323 55.170 54.840 0.011 0.000 0.863 384 L CB 1.438 43.505 42.059 0.013 0.000 1.140 384 L HN 0.194 nan 8.230 nan 0.000 0.463 385 S N 4.514 120.220 115.700 0.010 0.000 2.420 385 S HA 0.796 5.265 4.470 -0.003 0.000 0.313 385 S C 0.002 174.608 174.600 0.009 0.000 1.079 385 S CA 0.367 58.572 58.200 0.009 0.000 1.104 385 S CB -0.487 62.718 63.200 0.008 0.000 0.969 385 S HN 1.452 nan 8.310 nan 0.000 0.471 386 G N 4.202 113.007 108.800 0.008 0.000 2.422 386 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.607 386 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.607 386 G C -0.440 174.465 174.900 0.008 0.000 1.270 386 G CA 0.036 45.141 45.100 0.008 0.000 0.992 386 G HN 0.714 nan 8.290 nan 0.000 0.499 387 D N -1.047 119.358 120.400 0.008 0.000 2.395 387 D HA 0.303 4.941 4.640 -0.003 0.000 0.213 387 D C 0.639 176.945 176.300 0.010 0.000 1.110 387 D CA 0.710 54.715 54.000 0.007 0.000 0.835 387 D CB 0.391 41.193 40.800 0.004 0.000 0.965 387 D HN 0.528 nan 8.370 nan 0.000 0.505 388 T N 1.139 115.702 114.554 0.014 0.000 2.881 388 T HA 0.356 4.705 4.350 -0.003 0.000 0.291 388 T C -0.510 174.206 174.700 0.026 0.000 0.990 388 T CA -0.722 61.389 62.100 0.019 0.000 0.976 388 T CB 1.997 70.876 68.868 0.019 0.000 0.970 388 T HN 0.031 nan 8.240 nan 0.000 0.438 389 L N 5.152 126.394 121.223 0.032 0.000 2.410 389 L HA 0.270 4.608 4.340 -0.003 0.000 0.273 389 L C 0.479 177.383 176.870 0.057 0.000 1.152 389 L CA -0.212 54.654 54.840 0.043 0.000 0.855 389 L CB 0.298 42.385 42.059 0.046 0.000 1.129 389 L HN 0.648 nan 8.230 nan 0.000 0.463 390 D N 3.121 123.559 120.400 0.062 0.000 2.382 390 D HA 0.001 4.639 4.640 -0.003 0.000 0.240 390 D C 0.940 177.309 176.300 0.114 0.000 1.146 390 D CA 0.254 54.298 54.000 0.074 0.000 0.897 390 D CB 1.093 41.931 40.800 0.064 0.000 1.197 390 D HN 0.696 nan 8.370 nan 0.000 0.432 391 G N 0.816 109.691 108.800 0.125 0.000 2.443 391 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.219 391 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.219 391 G C 1.235 176.276 174.900 0.234 0.000 1.131 391 G CA 0.632 45.850 45.100 0.197 0.000 0.775 391 G HN 0.737 nan 8.290 nan 0.000 0.547 392 E N 0.011 120.307 120.200 0.161 0.000 2.077 392 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 392 E C 2.414 179.163 176.600 0.248 0.000 0.989 392 E CA 1.447 57.959 56.400 0.185 0.000 0.800 392 E CB -0.063 29.704 29.700 0.113 0.000 0.746 392 E HN 0.358 nan 8.360 nan 0.000 0.452 393 T N 0.488 115.154 114.554 0.187 0.000 2.777 393 T HA -0.068 4.280 4.350 -0.003 0.000 0.266 393 T C 1.863 176.686 174.700 0.206 0.000 1.040 393 T CA 1.147 63.343 62.100 0.160 0.000 1.141 393 T CB -0.272 68.655 68.868 0.098 0.000 0.868 393 T HN 0.325 nan 8.240 nan 0.000 0.444 394 A N 1.144 124.116 122.820 0.254 0.000 1.908 394 A HA -0.073 4.246 4.320 -0.003 0.000 0.218 394 A C 2.017 179.915 177.584 0.523 0.000 1.181 394 A CA 1.475 53.696 52.037 0.307 0.000 0.627 394 A CB -0.998 18.157 19.000 0.257 0.000 0.818 394 A HN 0.490 nan 8.150 nan 0.000 0.445 395 F N 0.433 120.662 119.950 0.465 0.000 2.186 395 F HA -0.113 4.412 4.527 -0.003 0.000 0.299 395 F C 2.318 178.327 175.800 0.348 0.000 1.090 395 F CA 1.867 60.106 58.000 0.399 0.000 1.307 395 F CB -0.240 38.814 39.000 0.089 0.000 1.019 395 F HN 0.216 nan 8.300 nan 0.000 0.489 396 R N 0.308 120.945 120.500 0.228 0.000 2.081 396 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 396 R C 2.221 178.596 176.300 0.125 0.000 1.131 396 R CA 1.758 57.920 56.100 0.104 0.000 0.960 396 R CB -0.471 29.928 30.300 0.165 0.000 0.856 396 R HN 0.415 nan 8.270 nan 0.000 0.436 397 L N -0.360 120.957 121.223 0.158 0.000 2.083 397 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 397 L C 2.323 179.324 176.870 0.218 0.000 1.083 397 L CA 1.286 56.178 54.840 0.086 0.000 0.752 397 L CB -0.556 41.475 42.059 -0.047 0.000 0.899 397 L HN 0.280 nan 8.230 nan 0.000 0.433 398 Y N 0.818 121.207 120.300 0.148 0.000 2.133 398 Y HA -0.301 4.247 4.550 -0.003 0.000 0.287 398 Y C 2.321 178.213 175.900 -0.013 0.000 1.134 398 Y CA 2.119 60.319 58.100 0.167 0.000 1.133 398 Y CB -0.210 38.432 38.460 0.305 0.000 0.987 398 Y HN 0.204 nan 8.280 nan 0.000 0.502 399 D N -1.300 118.957 120.400 -0.238 0.000 2.123 399 D HA -0.120 4.518 4.640 -0.003 0.000 0.200 399 D C 1.847 177.979 176.300 -0.279 0.000 0.976 399 D CA 1.995 55.751 54.000 -0.408 0.000 0.831 399 D CB -0.050 40.386 40.800 -0.605 0.000 0.974 399 D HN 0.397 nan 8.370 nan 0.000 0.469 400 T N -1.596 112.823 114.554 -0.225 0.000 2.939 400 T HA 0.007 4.355 4.350 -0.003 0.000 0.254 400 T C 0.897 175.323 174.700 -0.456 0.000 1.041 400 T CA 0.664 62.541 62.100 -0.371 0.000 1.142 400 T CB -0.162 68.399 68.868 -0.512 0.000 0.874 400 T HN 0.213 nan 8.240 nan 0.000 0.452 401 Y N 0.367 120.611 120.300 -0.094 0.000 2.467 401 Y HA 0.438 4.986 4.550 -0.003 0.000 0.250 401 Y C 1.749 177.804 175.900 0.259 0.000 1.155 401 Y CA -0.320 57.768 58.100 -0.020 0.000 1.249 401 Y CB 0.316 38.576 38.460 -0.333 0.000 1.146 401 Y HN 0.280 nan 8.280 nan 0.000 0.524 402 G N 0.454 109.409 108.800 0.258 0.000 2.198 402 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.257 402 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.257 402 G C -0.415 174.758 174.900 0.455 0.000 1.042 402 G CA -0.357 44.883 45.100 0.233 0.000 0.791 402 G HN 0.140 nan 8.290 nan 0.000 0.502 403 F N 1.223 121.307 119.950 0.223 0.000 2.413 403 F HA 0.411 4.936 4.527 -0.003 0.000 0.359 403 F C -1.398 174.550 175.800 0.247 0.000 1.122 403 F CA -2.985 55.150 58.000 0.226 0.000 1.160 403 F CB 0.935 40.073 39.000 0.231 0.000 1.146 403 F HN -0.079 nan 8.300 nan 0.000 0.514 404 P HA -0.045 nan 4.420 nan 0.000 0.267 404 P C 1.078 178.459 177.300 0.135 0.000 1.200 404 P CA 0.107 63.382 63.100 0.291 0.000 0.772 404 P CB 1.018 32.742 31.700 0.040 0.000 0.855 405 V N 2.592 122.479 119.914 -0.044 0.000 2.490 405 V HA -0.222 3.896 4.120 -0.003 0.000 0.250 405 V C 1.581 177.572 176.094 -0.172 0.000 1.061 405 V CA 2.555 64.643 62.300 -0.353 0.000 1.064 405 V CB -0.985 30.172 31.823 -1.109 0.000 0.670 405 V HN 0.661 nan 8.190 nan 0.000 0.461 406 D N -0.633 119.708 120.400 -0.098 0.000 2.224 406 D HA -0.184 4.454 4.640 -0.003 0.000 0.205 406 D C 2.119 178.406 176.300 -0.022 0.000 0.965 406 D CA 1.281 55.249 54.000 -0.053 0.000 0.852 406 D CB -0.257 40.521 40.800 -0.037 0.000 0.947 406 D HN 0.541 nan 8.370 nan 0.000 0.494 407 L N 0.836 122.041 121.223 -0.030 0.000 2.072 407 L HA -0.122 4.217 4.340 -0.003 0.000 0.205 407 L C 2.305 179.176 176.870 0.001 0.000 1.079 407 L CA 1.401 56.216 54.840 -0.041 0.000 0.752 407 L CB -0.452 41.527 42.059 -0.133 0.000 0.906 407 L HN -0.071 nan 8.230 nan 0.000 0.436 408 T N 0.077 114.670 114.554 0.065 0.000 2.746 408 T HA -0.151 4.198 4.350 -0.003 0.000 0.267 408 T C 1.883 176.615 174.700 0.052 0.000 1.039 408 T CA 1.286 63.460 62.100 0.122 0.000 1.142 408 T CB -0.358 68.605 68.868 0.159 0.000 0.866 408 T HN 0.552 nan 8.240 nan 0.000 0.444 409 A N 1.449 124.275 122.820 0.011 0.000 1.933 409 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 409 A C 2.093 179.693 177.584 0.026 0.000 1.175 409 A CA 2.030 54.070 52.037 0.004 0.000 0.628 409 A CB -0.765 18.222 19.000 -0.022 0.000 0.814 409 A HN 0.491 nan 8.150 nan 0.000 0.444 410 D N -0.388 120.034 120.400 0.037 0.000 2.097 410 D HA -0.122 4.516 4.640 -0.003 0.000 0.195 410 D C 1.823 178.149 176.300 0.044 0.000 0.989 410 D CA 1.615 55.657 54.000 0.071 0.000 0.827 410 D CB -0.103 40.752 40.800 0.090 0.000 0.966 410 D HN 0.162 nan 8.370 nan 0.000 0.456 411 V N -0.141 119.779 119.914 0.009 0.000 2.343 411 V HA -0.263 3.856 4.120 -0.003 0.000 0.247 411 V C 2.767 178.871 176.094 0.017 0.000 1.051 411 V CA 1.555 63.851 62.300 -0.007 0.000 1.036 411 V CB -0.551 31.278 31.823 0.009 0.000 0.654 411 V HN 0.419 nan 8.190 nan 0.000 0.451 412 C N -0.521 118.796 119.300 0.029 0.000 2.440 412 C HA -0.093 4.365 4.460 -0.003 0.000 0.278 412 C C 2.905 177.912 174.990 0.028 0.000 1.295 412 C CA 0.994 60.028 59.018 0.027 0.000 1.738 412 C CB -1.137 26.619 27.740 0.027 0.000 1.987 412 C HN 0.537 nan 8.230 nan 0.000 0.492 413 R N 1.244 121.767 120.500 0.039 0.000 2.105 413 R HA -0.153 4.185 4.340 -0.003 0.000 0.239 413 R C 1.935 178.281 176.300 0.077 0.000 1.135 413 R CA 1.511 57.642 56.100 0.052 0.000 0.967 413 R CB -0.232 30.109 30.300 0.068 0.000 0.861 413 R HN 0.605 nan 8.270 nan 0.000 0.442 414 E N -0.389 119.857 120.200 0.078 0.000 2.333 414 E HA -0.151 4.198 4.350 -0.003 0.000 0.198 414 E C 0.942 177.561 176.600 0.032 0.000 1.007 414 E CA 0.783 57.219 56.400 0.061 0.000 0.845 414 E CB 0.180 29.895 29.700 0.026 0.000 0.766 414 E HN 0.321 nan 8.360 nan 0.000 0.507 415 R N 0.455 120.969 120.500 0.024 0.000 2.613 415 R HA 0.163 4.501 4.340 -0.003 0.000 0.361 415 R C -0.240 176.067 176.300 0.013 0.000 1.072 415 R CA -0.198 55.910 56.100 0.013 0.000 1.089 415 R CB 0.344 30.648 30.300 0.007 0.000 1.343 415 R HN -0.009 nan 8.270 nan 0.000 0.571 416 N N 1.139 119.850 118.700 0.018 0.000 2.735 416 N HA -0.170 4.569 4.740 -0.003 0.000 0.248 416 N C -0.869 174.646 175.510 0.007 0.000 1.083 416 N CA 1.037 54.094 53.050 0.011 0.000 0.703 416 N CB -0.613 37.878 38.487 0.005 0.000 1.005 416 N HN 0.253 nan 8.380 nan 0.000 0.550 417 I N 0.438 121.015 120.570 0.010 0.000 2.474 417 I HA 0.274 4.442 4.170 -0.003 0.000 0.294 417 I C 0.857 176.980 176.117 0.009 0.000 1.005 417 I CA -0.505 60.801 61.300 0.010 0.000 1.113 417 I CB 1.880 39.888 38.000 0.014 0.000 1.289 417 I HN -0.122 nan 8.210 nan 0.000 0.436 418 K N 3.639 124.043 120.400 0.007 0.000 2.109 418 K HA 0.723 5.042 4.320 -0.003 0.000 0.243 418 K C -0.833 175.775 176.600 0.012 0.000 1.006 418 K CA -0.747 55.543 56.287 0.005 0.000 0.917 418 K CB 1.596 34.097 32.500 0.002 0.000 1.081 418 K HN 0.247 nan 8.250 nan 0.000 0.468 419 V N 1.079 120.999 119.914 0.010 0.000 2.604 419 V HA 0.052 4.170 4.120 -0.003 0.000 0.305 419 V C -0.765 175.346 176.094 0.028 0.000 1.043 419 V CA -0.790 61.521 62.300 0.019 0.000 0.888 419 V CB 1.706 33.528 31.823 -0.002 0.000 0.995 419 V HN 0.707 nan 8.190 nan 0.000 0.429 420 D N 3.461 123.892 120.400 0.051 0.000 2.455 420 D HA 0.076 4.715 4.640 -0.003 0.000 0.234 420 D C 1.228 177.586 176.300 0.096 0.000 1.224 420 D CA 0.097 54.135 54.000 0.063 0.000 0.999 420 D CB 0.745 41.584 40.800 0.065 0.000 1.072 420 D HN 0.498 nan 8.370 nan 0.000 0.514 421 E N 2.375 122.620 120.200 0.075 0.000 2.110 421 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 421 E C 1.785 178.473 176.600 0.146 0.000 0.988 421 E CA 0.973 57.437 56.400 0.107 0.000 0.804 421 E CB -0.176 29.558 29.700 0.056 0.000 0.745 421 E HN 0.605 nan 8.360 nan 0.000 0.458 422 A N 1.202 124.074 122.820 0.086 0.000 1.933 422 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 422 A C 2.488 180.105 177.584 0.054 0.000 1.175 422 A CA 1.888 53.961 52.037 0.060 0.000 0.628 422 A CB -1.010 18.010 19.000 0.033 0.000 0.814 422 A HN 0.337 nan 8.150 nan 0.000 0.444 423 G N -1.343 107.500 108.800 0.072 0.000 2.402 423 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.216 423 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.216 423 G C 1.476 176.416 174.900 0.068 0.000 1.162 423 G CA 1.054 46.187 45.100 0.055 0.000 0.777 423 G HN 0.522 nan 8.290 nan 0.000 0.539 424 F N 1.407 121.360 119.950 0.005 0.000 2.102 424 F HA -0.038 4.487 4.527 -0.003 0.000 0.298 424 F C 2.668 178.446 175.800 -0.037 0.000 1.105 424 F CA 1.863 59.877 58.000 0.023 0.000 1.239 424 F CB 0.125 39.156 39.000 0.050 0.000 0.991 424 F HN 0.063 nan 8.300 nan 0.000 0.474 425 E N 0.605 120.807 120.200 0.003 0.000 2.110 425 E HA -0.184 4.165 4.350 -0.003 0.000 0.193 425 E C 2.379 178.859 176.600 -0.199 0.000 0.988 425 E CA 1.065 57.395 56.400 -0.117 0.000 0.804 425 E CB -0.625 29.090 29.700 0.025 0.000 0.745 425 E HN 0.525 nan 8.360 nan 0.000 0.458 426 A N 1.352 124.081 122.820 -0.151 0.000 1.902 426 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 426 A C 2.409 179.824 177.584 -0.282 0.000 1.181 426 A CA 1.972 53.910 52.037 -0.165 0.000 0.623 426 A CB -0.505 18.433 19.000 -0.105 0.000 0.818 426 A HN 0.270 nan 8.150 nan 0.000 0.443 427 A N -0.815 121.760 122.820 -0.408 0.000 1.902 427 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 427 A C 2.196 179.193 177.584 -0.978 0.000 1.181 427 A CA 1.865 53.466 52.037 -0.727 0.000 0.623 427 A CB -0.477 18.005 19.000 -0.864 0.000 0.818 427 A HN 0.435 nan 8.150 nan 0.000 0.443 428 M N -0.763 118.358 119.600 -0.799 0.000 2.086 428 M HA -0.150 4.328 4.480 -0.003 0.000 0.261 428 M C 2.076 178.203 176.300 -0.287 0.000 1.067 428 M CA 2.046 57.050 55.300 -0.493 0.000 1.116 428 M CB -1.199 31.130 32.600 -0.453 0.000 1.348 428 M HN 0.599 nan 8.290 nan 0.000 0.407 429 E N 0.847 120.895 120.200 -0.255 0.000 2.072 429 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 429 E C 1.713 178.223 176.600 -0.149 0.000 0.985 429 E CA 1.626 57.931 56.400 -0.158 0.000 0.801 429 E CB -0.105 29.520 29.700 -0.125 0.000 0.750 429 E HN 0.525 nan 8.360 nan 0.000 0.452 430 E N 0.083 120.162 120.200 -0.202 0.000 2.085 430 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 430 E C 2.112 178.632 176.600 -0.133 0.000 0.994 430 E CA 1.356 57.656 56.400 -0.166 0.000 0.801 430 E CB -0.145 29.433 29.700 -0.203 0.000 0.743 430 E HN 0.385 nan 8.360 nan 0.000 0.453 431 Q N 0.608 120.308 119.800 -0.166 0.000 2.119 431 Q HA -0.148 4.190 4.340 -0.003 0.000 0.201 431 Q C 2.130 178.121 176.000 -0.014 0.000 0.972 431 Q CA 1.030 56.805 55.803 -0.047 0.000 0.847 431 Q CB 0.135 28.913 28.738 0.067 0.000 0.903 431 Q HN 0.141 nan 8.270 nan 0.000 0.433 432 R N -0.294 120.184 120.500 -0.035 0.000 2.081 432 R HA -0.083 4.256 4.340 -0.003 0.000 0.235 432 R C 2.331 178.616 176.300 -0.024 0.000 1.131 432 R CA 1.060 57.147 56.100 -0.022 0.000 0.960 432 R CB -0.068 30.213 30.300 -0.033 0.000 0.856 432 R HN 0.159 nan 8.270 nan 0.000 0.436 433 R N 0.622 121.100 120.500 -0.037 0.000 2.081 433 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 433 R C 2.167 178.456 176.300 -0.018 0.000 1.131 433 R CA 1.280 57.363 56.100 -0.029 0.000 0.960 433 R CB -0.465 29.812 30.300 -0.038 0.000 0.856 433 R HN 0.309 nan 8.270 nan 0.000 0.436 434 R N 0.243 120.733 120.500 -0.017 0.000 2.081 434 R HA -0.047 4.292 4.340 -0.003 0.000 0.235 434 R C 2.289 178.591 176.300 0.003 0.000 1.131 434 R CA 1.436 57.533 56.100 -0.005 0.000 0.960 434 R CB -0.429 29.871 30.300 0.001 0.000 0.856 434 R HN 0.194 nan 8.270 nan 0.000 0.436 435 A N 1.415 124.238 122.820 0.005 0.000 1.902 435 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 435 A C 2.136 179.721 177.584 0.001 0.000 1.181 435 A CA 1.208 53.249 52.037 0.006 0.000 0.623 435 A CB -0.367 18.638 19.000 0.009 0.000 0.818 435 A HN 0.224 nan 8.150 nan 0.000 0.443 436 R N -0.661 119.837 120.500 -0.004 0.000 2.081 436 R HA -0.152 4.186 4.340 -0.003 0.000 0.235 436 R C 2.333 178.636 176.300 0.005 0.000 1.131 436 R CA 1.472 57.569 56.100 -0.005 0.000 0.960 436 R CB -0.351 29.943 30.300 -0.009 0.000 0.856 436 R HN 0.804 nan 8.270 nan 0.000 0.436 437 E N 0.722 120.925 120.200 0.005 0.000 2.077 437 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 437 E C 1.868 178.476 176.600 0.014 0.000 0.989 437 E CA 1.329 57.734 56.400 0.010 0.000 0.800 437 E CB -0.013 29.689 29.700 0.005 0.000 0.746 437 E HN 0.366 nan 8.360 nan 0.000 0.452 438 A N 0.281 123.108 122.820 0.011 0.000 1.929 438 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 438 A C 2.278 179.871 177.584 0.015 0.000 1.176 438 A CA 1.498 53.543 52.037 0.013 0.000 0.628 438 A CB -0.509 18.497 19.000 0.011 0.000 0.816 438 A HN 0.313 nan 8.150 nan 0.000 0.444 439 S N -1.786 113.922 115.700 0.013 0.000 2.406 439 S HA 0.319 4.788 4.470 -0.003 0.000 0.228 439 S C 1.354 175.970 174.600 0.027 0.000 1.020 439 S CA 1.715 59.922 58.200 0.012 0.000 0.965 439 S CB -0.614 62.585 63.200 -0.002 0.000 0.798 439 S HN 1.846 nan 8.310 nan 0.000 0.488 440 G N 0.613 109.435 108.800 0.037 0.000 2.512 440 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.240 440 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.240 440 G C 0.022 174.985 174.900 0.105 0.000 1.246 440 G CA -0.195 44.950 45.100 0.075 0.000 0.919 440 G HN 0.649 nan 8.290 nan 0.000 0.577 441 F N 0.000 119.949 119.950 -0.002 0.000 2.286 441 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 441 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 441 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574