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 2hdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIGIDKISF FVPPYYIDMT ALAEARNVDP GKFHIGIGQD QMAVNPISQD DATA SEQUENCE IVTFAANAAE AILTKEDKEA IDMVIVGTES SIDESKAAAV VLHRLMGIQP DATA SEQUENCE FARSFEIKEG CYGATAGLQL AKNHVALHPD KKVLVVAADI AKYGLNSGGE DATA SEQUENCE PTQGAGAVAM LVASEPRILA LKEDNVMLTQ DIYDFWRPTG HPYPMVDGPL DATA SEQUENCE SNETYIQSFA QVWDEHKKRT GLDFADYDAL AFHIPYTKMG KKALLAKISD DATA SEQUENCE QTEAEQERIL ARYEESIIYS RRVGNLYTGS LYLGLISLLE NATTLTAGNQ DATA SEQUENCE IGLFSYGSGA VAEFFTGELV AGYQNHLQKE THLALLDNRT ELSIAEYEAM DATA SEQUENCE FAETLDTDID QTLEDELKYS ISAINNTVRS YRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 T N 1.405 115.965 114.554 0.011 0.000 2.928 2 T HA 0.850 5.201 4.350 0.001 0.000 0.284 2 T C -0.511 174.199 174.700 0.016 0.000 1.008 2 T CA -0.574 61.537 62.100 0.018 0.000 1.057 2 T CB 1.377 70.259 68.868 0.023 0.000 1.018 2 T HN 0.472 nan 8.240 nan 0.000 0.493 3 I N 0.713 121.297 120.570 0.023 0.000 2.692 3 I HA 0.737 4.907 4.170 0.001 0.000 0.293 3 I C 0.487 176.625 176.117 0.035 0.000 1.200 3 I CA -0.136 61.178 61.300 0.024 0.000 1.036 3 I CB 2.224 40.235 38.000 0.019 0.000 1.258 3 I HN 1.187 nan 8.210 nan 0.000 0.421 4 G N 4.697 113.518 108.800 0.035 0.000 2.392 4 G HA2 0.370 4.330 3.960 0.001 0.000 0.260 4 G HA3 0.370 4.330 3.960 0.001 0.000 0.260 4 G C -1.454 173.470 174.900 0.039 0.000 1.226 4 G CA -0.844 44.284 45.100 0.047 0.000 0.913 4 G HN 0.416 nan 8.290 nan 0.000 0.483 5 I N 1.602 122.203 120.570 0.052 0.000 2.363 5 I HA 0.215 4.386 4.170 0.001 0.000 0.292 5 I C 0.834 176.977 176.117 0.043 0.000 1.075 5 I CA 0.004 61.333 61.300 0.048 0.000 1.333 5 I CB 1.477 39.520 38.000 0.073 0.000 1.415 5 I HN 0.642 nan 8.210 nan 0.000 0.502 6 D N 5.173 125.588 120.400 0.025 0.000 2.216 6 D HA 0.047 4.688 4.640 0.001 0.000 0.208 6 D C 0.106 176.418 176.300 0.020 0.000 0.960 6 D CA 1.298 55.301 54.000 0.004 0.000 0.861 6 D CB 0.521 41.313 40.800 -0.015 0.000 0.985 6 D HN 0.385 nan 8.370 nan 0.000 0.493 7 K N -0.359 120.065 120.400 0.040 0.000 2.502 7 K HA 0.578 4.898 4.320 0.001 0.000 0.257 7 K C -1.459 175.189 176.600 0.079 0.000 0.938 7 K CA -0.676 55.651 56.287 0.067 0.000 0.819 7 K CB 3.066 35.595 32.500 0.048 0.000 1.333 7 K HN 0.001 nan 8.250 nan 0.000 0.434 8 I N 0.412 121.054 120.570 0.120 0.000 2.722 8 I HA 0.534 4.705 4.170 0.001 0.000 0.292 8 I C -1.756 174.489 176.117 0.213 0.000 1.267 8 I CA -0.063 61.324 61.300 0.146 0.000 1.036 8 I CB 2.048 40.148 38.000 0.167 0.000 1.281 8 I HN 0.607 nan 8.210 nan 0.000 0.423 9 S N 5.598 121.431 115.700 0.222 0.000 2.570 9 S HA 0.767 5.238 4.470 0.001 0.000 0.270 9 S C -1.466 173.306 174.600 0.286 0.000 1.149 9 S CA -0.522 57.872 58.200 0.323 0.000 0.837 9 S CB 1.479 64.803 63.200 0.206 0.000 1.124 9 S HN 0.560 nan 8.310 nan 0.000 0.465 10 F N 1.537 121.574 119.950 0.146 0.000 2.593 10 F HA 0.929 5.456 4.527 0.001 0.000 0.320 10 F C -1.496 174.366 175.800 0.103 0.000 1.060 10 F CA -1.344 56.663 58.000 0.013 0.000 0.940 10 F CB 1.050 39.941 39.000 -0.182 0.000 1.268 10 F HN 0.519 nan 8.300 nan 0.000 0.475 11 F N 3.164 123.226 119.950 0.187 0.000 2.578 11 F HA 0.755 5.283 4.527 0.001 0.000 0.311 11 F C -1.543 174.296 175.800 0.065 0.000 1.094 11 F CA -0.961 57.077 58.000 0.064 0.000 0.923 11 F CB 2.010 41.049 39.000 0.066 0.000 1.230 11 F HN 0.698 nan 8.300 nan 0.000 0.450 12 V N 2.958 122.347 119.914 -0.876 0.000 2.962 12 V HA 0.758 4.879 4.120 0.001 0.000 0.313 12 V C -2.810 172.662 176.094 -1.038 0.000 1.099 12 V CA -2.449 59.413 62.300 -0.730 0.000 0.971 12 V CB 1.658 33.285 31.823 -0.327 0.000 1.028 12 V HN 0.664 nan 8.190 nan 0.000 0.430 13 P HA 0.222 nan 4.420 nan 0.000 0.270 13 P C -2.316 174.888 177.300 -0.160 0.000 1.223 13 P CA -1.187 61.847 63.100 -0.110 0.000 0.785 13 P CB 0.054 31.878 31.700 0.206 0.000 0.923 14 P HA 0.077 nan 4.420 nan 0.000 0.259 14 P C -0.922 176.012 177.300 -0.609 0.000 1.480 14 P CA 0.558 63.433 63.100 -0.376 0.000 0.842 14 P CB -0.421 31.033 31.700 -0.410 0.000 1.513 15 Y N 0.107 120.469 120.300 0.103 0.000 2.588 15 Y HA 0.555 5.105 4.550 0.001 0.000 0.343 15 Y C 0.008 176.016 175.900 0.179 0.000 1.065 15 Y CA -1.112 57.058 58.100 0.116 0.000 1.038 15 Y CB 1.678 40.198 38.460 0.100 0.000 1.297 15 Y HN -0.050 nan 8.280 nan 0.000 0.467 16 Y N 0.282 120.694 120.300 0.186 0.000 2.662 16 Y HA 0.772 5.322 4.550 0.001 0.000 0.334 16 Y C -1.974 173.946 175.900 0.033 0.000 1.185 16 Y CA -2.118 56.023 58.100 0.069 0.000 1.074 16 Y CB 0.922 39.391 38.460 0.014 0.000 1.330 16 Y HN 0.563 nan 8.280 nan 0.000 0.458 17 I N 0.357 120.911 120.570 -0.027 0.000 2.509 17 I HA 0.642 4.813 4.170 0.001 0.000 0.293 17 I C -0.955 175.206 176.117 0.073 0.000 1.020 17 I CA -0.870 60.331 61.300 -0.165 0.000 1.088 17 I CB 1.984 39.779 38.000 -0.342 0.000 1.267 17 I HN 0.761 nan 8.210 nan 0.000 0.430 18 D N 4.978 125.430 120.400 0.085 0.000 2.345 18 D HA 0.194 4.835 4.640 0.001 0.000 0.247 18 D C 0.965 177.321 176.300 0.092 0.000 1.108 18 D CA -0.406 53.710 54.000 0.193 0.000 0.894 18 D CB 1.079 42.001 40.800 0.203 0.000 1.203 18 D HN 0.529 nan 8.370 nan 0.000 0.430 19 M N 2.155 121.806 119.600 0.084 0.000 2.394 19 M HA -0.081 4.400 4.480 0.001 0.000 0.264 19 M C 1.732 178.098 176.300 0.109 0.000 1.073 19 M CA 0.952 56.264 55.300 0.020 0.000 1.111 19 M CB -0.908 31.570 32.600 -0.202 0.000 1.401 19 M HN 0.500 nan 8.290 nan 0.000 0.448 20 T N 1.283 115.978 114.554 0.234 0.000 2.737 20 T HA -0.034 4.316 4.350 0.001 0.000 0.265 20 T C 1.943 176.708 174.700 0.107 0.000 1.038 20 T CA 1.611 63.846 62.100 0.225 0.000 1.144 20 T CB -0.203 68.807 68.868 0.236 0.000 0.866 20 T HN 0.482 nan 8.240 nan 0.000 0.434 21 A N 1.183 124.059 122.820 0.093 0.000 1.940 21 A HA -0.037 4.283 4.320 0.001 0.000 0.219 21 A C 2.228 179.844 177.584 0.053 0.000 1.176 21 A CA 1.298 53.367 52.037 0.054 0.000 0.631 21 A CB -0.770 18.250 19.000 0.032 0.000 0.814 21 A HN 0.408 nan 8.150 nan 0.000 0.446 22 L N -0.380 120.883 121.223 0.068 0.000 2.056 22 L HA -0.002 4.338 4.340 0.001 0.000 0.207 22 L C 2.684 179.666 176.870 0.188 0.000 1.078 22 L CA 2.088 56.986 54.840 0.097 0.000 0.749 22 L CB -0.793 41.298 42.059 0.054 0.000 0.901 22 L HN 0.331 nan 8.230 nan 0.000 0.433 23 A N -0.734 122.195 122.820 0.181 0.000 1.908 23 A HA -0.196 4.125 4.320 0.001 0.000 0.218 23 A C 2.135 179.696 177.584 -0.039 0.000 1.181 23 A CA 1.749 53.754 52.037 -0.052 0.000 0.627 23 A CB -0.580 18.230 19.000 -0.317 0.000 0.818 23 A HN 0.566 nan 8.150 nan 0.000 0.445 24 E N -0.097 120.100 120.200 -0.005 0.000 2.031 24 E HA -0.178 4.172 4.350 0.001 0.000 0.193 24 E C 2.362 178.966 176.600 0.008 0.000 0.994 24 E CA 1.298 57.695 56.400 -0.005 0.000 0.800 24 E CB -0.586 29.119 29.700 0.008 0.000 0.752 24 E HN 0.588 nan 8.360 nan 0.000 0.447 25 A N 1.556 124.393 122.820 0.030 0.000 2.019 25 A HA -0.136 4.185 4.320 0.001 0.000 0.219 25 A C 1.923 179.527 177.584 0.033 0.000 1.164 25 A CA 1.025 53.082 52.037 0.034 0.000 0.644 25 A CB -0.178 18.854 19.000 0.053 0.000 0.805 25 A HN -0.015 nan 8.150 nan 0.000 0.449 26 R N -0.046 120.480 120.500 0.044 0.000 2.356 26 R HA 0.069 4.410 4.340 0.001 0.000 0.234 26 R C -0.335 175.968 176.300 0.005 0.000 0.929 26 R CA -0.003 56.122 56.100 0.042 0.000 1.084 26 R CB -0.632 29.733 30.300 0.108 0.000 1.105 26 R HN 0.574 nan 8.270 nan 0.000 0.515 27 N N 0.567 119.259 118.700 -0.012 0.000 2.727 27 N HA -0.149 4.592 4.740 0.001 0.000 0.249 27 N C -0.178 175.300 175.510 -0.054 0.000 1.048 27 N CA 1.237 54.270 53.050 -0.029 0.000 0.714 27 N CB -1.435 37.040 38.487 -0.019 0.000 0.959 27 N HN 0.226 nan 8.380 nan 0.000 0.544 28 V N -4.190 115.669 119.914 -0.093 0.000 3.141 28 V HA 0.560 4.680 4.120 0.001 0.000 0.312 28 V C 0.433 176.420 176.094 -0.177 0.000 1.157 28 V CA -1.261 60.952 62.300 -0.145 0.000 1.041 28 V CB 1.928 33.622 31.823 -0.216 0.000 1.071 28 V HN 0.053 nan 8.190 nan 0.000 0.441 29 D N 2.298 122.589 120.400 -0.182 0.000 2.533 29 D HA 0.217 4.858 4.640 0.001 0.000 0.236 29 D C -1.542 174.639 176.300 -0.198 0.000 1.137 29 D CA -0.557 53.350 54.000 -0.156 0.000 0.867 29 D CB 1.444 42.166 40.800 -0.130 0.000 1.170 29 D HN 0.487 nan 8.370 nan 0.000 0.474 30 P HA -0.068 nan 4.420 nan 0.000 0.218 30 P C 0.920 178.219 177.300 -0.002 0.000 1.146 30 P CA 1.012 64.075 63.100 -0.061 0.000 0.813 30 P CB 0.222 31.913 31.700 -0.015 0.000 0.778 31 G N -0.826 107.962 108.800 -0.019 0.000 3.233 31 G HA2 -0.031 3.930 3.960 0.001 0.000 0.234 31 G HA3 -0.031 3.930 3.960 0.001 0.000 0.234 31 G C 1.355 176.235 174.900 -0.033 0.000 1.137 31 G CA -0.102 45.045 45.100 0.079 0.000 0.763 31 G HN 0.245 nan 8.290 nan 0.000 0.549 32 K N 0.238 120.496 120.400 -0.236 0.000 2.063 32 K HA -0.078 4.242 4.320 0.001 0.000 0.208 32 K C 1.619 178.082 176.600 -0.229 0.000 1.048 32 K CA 1.229 57.325 56.287 -0.318 0.000 0.928 32 K CB -0.296 31.872 32.500 -0.553 0.000 0.713 32 K HN 0.415 nan 8.250 nan 0.000 0.442 33 F N -0.505 119.363 119.950 -0.137 0.000 2.416 33 F HA -0.040 4.487 4.527 0.001 0.000 0.296 33 F C 2.365 178.038 175.800 -0.210 0.000 1.099 33 F CA 0.036 57.907 58.000 -0.215 0.000 1.427 33 F CB -0.066 38.758 39.000 -0.294 0.000 1.079 33 F HN 0.114 nan 8.300 nan 0.000 0.536 34 H N 0.651 119.782 119.070 0.102 0.000 2.389 34 H HA -0.050 4.506 4.556 0.001 0.000 0.299 34 H C 2.139 177.484 175.328 0.029 0.000 1.081 34 H CA 1.960 58.039 56.048 0.052 0.000 1.345 34 H CB -0.150 29.625 29.762 0.021 0.000 1.393 34 H HN 0.431 nan 8.280 nan 0.000 0.520 35 I N -2.733 117.913 120.570 0.126 0.000 4.035 35 I HA 0.351 4.522 4.170 0.001 0.000 0.321 35 I C 2.149 178.292 176.117 0.044 0.000 1.289 35 I CA 0.510 61.850 61.300 0.067 0.000 1.236 35 I CB 0.292 38.315 38.000 0.039 0.000 1.076 35 I HN -0.030 nan 8.210 nan 0.000 0.418 36 G N 3.178 112.002 108.800 0.039 0.000 2.624 36 G HA2 0.021 3.982 3.960 0.001 0.000 0.216 36 G HA3 0.021 3.982 3.960 0.001 0.000 0.216 36 G C 1.510 176.433 174.900 0.038 0.000 1.274 36 G CA 0.851 45.967 45.100 0.027 0.000 0.856 36 G HN 0.529 nan 8.290 nan 0.000 0.555 37 I N -1.791 118.787 120.570 0.014 0.000 3.059 37 I HA 0.383 4.553 4.170 0.001 0.000 0.270 37 I C 1.389 177.570 176.117 0.108 0.000 1.238 37 I CA 0.619 61.902 61.300 -0.028 0.000 1.478 37 I CB -0.192 37.587 38.000 -0.368 0.000 1.097 37 I HN 0.399 nan 8.210 nan 0.000 0.455 38 G N 2.196 111.039 108.800 0.072 0.000 2.341 38 G HA2 -0.165 3.796 3.960 0.001 0.000 0.278 38 G HA3 -0.165 3.796 3.960 0.001 0.000 0.278 38 G C -0.439 174.486 174.900 0.042 0.000 1.111 38 G CA -0.258 44.885 45.100 0.071 0.000 0.982 38 G HN 0.503 nan 8.290 nan 0.000 0.502 39 Q N -0.597 119.207 119.800 0.008 0.000 2.347 39 Q HA 0.467 4.807 4.340 0.001 0.000 0.271 39 Q C 0.013 175.978 176.000 -0.057 0.000 1.064 39 Q CA -0.754 55.029 55.803 -0.034 0.000 0.800 39 Q CB 2.070 30.754 28.738 -0.090 0.000 1.304 39 Q HN 0.292 nan 8.270 nan 0.000 0.438 40 D N 0.304 120.705 120.400 0.002 0.000 2.597 40 D HA 0.067 4.708 4.640 0.001 0.000 0.261 40 D C -0.205 176.133 176.300 0.063 0.000 1.023 40 D CA 0.686 54.743 54.000 0.094 0.000 0.927 40 D CB 1.062 41.968 40.800 0.177 0.000 1.168 40 D HN 0.383 nan 8.370 nan 0.000 0.491 41 Q N 0.168 119.972 119.800 0.007 0.000 2.347 41 Q HA 0.504 4.844 4.340 0.001 0.000 0.271 41 Q C -0.927 175.072 176.000 -0.001 0.000 1.064 41 Q CA -0.319 55.503 55.803 0.031 0.000 0.800 41 Q CB 3.415 32.073 28.738 -0.132 0.000 1.304 41 Q HN -0.000 nan 8.270 nan 0.000 0.438 42 M N 1.958 121.584 119.600 0.043 0.000 2.181 42 M HA 0.615 5.095 4.480 0.001 0.000 0.323 42 M C -1.033 175.302 176.300 0.058 0.000 1.004 42 M CA -0.596 54.700 55.300 -0.006 0.000 0.941 42 M CB 1.222 33.770 32.600 -0.086 0.000 1.579 42 M HN 0.847 nan 8.290 nan 0.000 0.427 43 A N 4.753 127.589 122.820 0.027 0.000 2.520 43 A HA 0.521 4.842 4.320 0.001 0.000 0.245 43 A C -0.717 176.933 177.584 0.110 0.000 1.072 43 A CA -0.199 51.867 52.037 0.048 0.000 0.761 43 A CB 0.048 19.012 19.000 -0.060 0.000 1.004 43 A HN 0.707 nan 8.150 nan 0.000 0.499 44 V N 2.985 123.013 119.914 0.191 0.000 2.841 44 V HA 0.536 4.657 4.120 0.001 0.000 0.310 44 V C -0.474 175.802 176.094 0.303 0.000 1.090 44 V CA -0.606 61.853 62.300 0.266 0.000 0.930 44 V CB 2.215 34.231 31.823 0.322 0.000 1.014 44 V HN 1.168 nan 8.190 nan 0.000 0.425 45 N N 3.217 122.086 118.700 0.282 0.000 2.242 45 N HA 0.769 5.509 4.740 0.001 0.000 0.292 45 N C -3.109 172.504 175.510 0.171 0.000 1.125 45 N CA -1.490 51.757 53.050 0.329 0.000 0.783 45 N CB 2.878 41.672 38.487 0.513 0.000 1.558 45 N HN 0.401 nan 8.380 nan 0.000 0.472 46 P HA 0.187 nan 4.420 nan 0.000 0.276 46 P C 0.864 178.187 177.300 0.038 0.000 1.261 46 P CA -0.658 62.460 63.100 0.030 0.000 0.800 46 P CB 1.118 32.826 31.700 0.013 0.000 1.066 47 I N -1.464 119.102 120.570 -0.007 0.000 3.083 47 I HA -0.121 4.050 4.170 0.001 0.000 0.273 47 I C 1.231 177.343 176.117 -0.009 0.000 1.297 47 I CA 1.163 62.450 61.300 -0.022 0.000 1.452 47 I CB -0.921 37.054 38.000 -0.042 0.000 1.078 47 I HN 0.126 nan 8.210 nan 0.000 0.484 48 S N -0.453 115.258 115.700 0.019 0.000 2.631 48 S HA 0.213 4.683 4.470 0.001 0.000 0.217 48 S C 0.494 175.120 174.600 0.043 0.000 0.958 48 S CA -0.395 57.820 58.200 0.025 0.000 0.920 48 S CB -0.327 62.900 63.200 0.045 0.000 0.776 48 S HN 0.669 nan 8.310 nan 0.000 0.517 49 Q N 1.575 121.389 119.800 0.023 0.000 2.304 49 Q HA 0.499 4.839 4.340 0.001 0.000 0.270 49 Q C -1.522 174.325 176.000 -0.254 0.000 1.035 49 Q CA -0.716 55.044 55.803 -0.071 0.000 0.781 49 Q CB 1.873 30.648 28.738 0.062 0.000 1.261 49 Q HN 0.486 nan 8.270 nan 0.000 0.444 50 D N 0.616 120.800 120.400 -0.359 0.000 2.727 50 D HA 0.248 4.888 4.640 0.001 0.000 0.264 50 D C 0.998 176.985 176.300 -0.522 0.000 1.101 50 D CA -0.837 52.965 54.000 -0.331 0.000 1.122 50 D CB 0.237 40.996 40.800 -0.069 0.000 1.390 50 D HN 0.527 nan 8.370 nan 0.000 0.606 51 I N -1.483 118.964 120.570 -0.204 0.000 2.335 51 I HA -0.175 3.995 4.170 0.001 0.000 0.251 51 I C 1.548 177.585 176.117 -0.133 0.000 1.129 51 I CA 0.797 62.053 61.300 -0.073 0.000 1.402 51 I CB -0.484 37.542 38.000 0.044 0.000 1.069 51 I HN 0.123 nan 8.210 nan 0.000 0.424 52 V N 1.677 121.460 119.914 -0.217 0.000 2.358 52 V HA -0.230 3.890 4.120 0.001 0.000 0.246 52 V C 2.704 178.566 176.094 -0.386 0.000 1.047 52 V CA 2.620 64.704 62.300 -0.359 0.000 1.035 52 V CB -1.098 30.332 31.823 -0.655 0.000 0.658 52 V HN 0.522 nan 8.190 nan 0.000 0.452 53 T N 0.744 115.090 114.554 -0.347 0.000 2.635 53 T HA -0.200 4.150 4.350 0.001 0.000 0.267 53 T C 1.682 176.297 174.700 -0.142 0.000 1.040 53 T CA 2.133 64.098 62.100 -0.226 0.000 1.156 53 T CB -0.417 68.311 68.868 -0.233 0.000 0.863 53 T HN 0.350 nan 8.240 nan 0.000 0.430 54 F N 1.741 121.689 119.950 -0.003 0.000 2.113 54 F HA 0.140 4.667 4.527 0.001 0.000 0.297 54 F C 2.750 178.515 175.800 -0.059 0.000 1.103 54 F CA 0.094 58.142 58.000 0.080 0.000 1.248 54 F CB -1.623 37.531 39.000 0.255 0.000 0.999 54 F HN 0.154 nan 8.300 nan 0.000 0.475 55 A N 0.295 123.168 122.820 0.087 0.000 1.883 55 A HA -0.079 4.241 4.320 0.001 0.000 0.217 55 A C 2.492 179.968 177.584 -0.179 0.000 1.186 55 A CA 2.180 54.198 52.037 -0.032 0.000 0.624 55 A CB -1.349 17.603 19.000 -0.080 0.000 0.822 55 A HN 0.309 nan 8.150 nan 0.000 0.444 56 A N -0.042 122.571 122.820 -0.345 0.000 1.902 56 A HA -0.205 4.115 4.320 0.001 0.000 0.217 56 A C 2.029 179.308 177.584 -0.508 0.000 1.181 56 A CA 1.734 53.399 52.037 -0.619 0.000 0.623 56 A CB -0.636 17.682 19.000 -1.136 0.000 0.818 56 A HN 0.580 nan 8.150 nan 0.000 0.443 57 N N 0.188 118.652 118.700 -0.393 0.000 2.142 57 N HA -0.103 4.637 4.740 0.001 0.000 0.186 57 N C 2.006 177.398 175.510 -0.197 0.000 1.023 57 N CA 1.454 54.281 53.050 -0.372 0.000 0.852 57 N CB -0.432 37.368 38.487 -1.144 0.000 0.998 57 N HN 0.455 nan 8.380 nan 0.000 0.424 58 A N 1.173 123.939 122.820 -0.089 0.000 1.877 58 A HA -0.022 4.299 4.320 0.001 0.000 0.216 58 A C 2.368 179.956 177.584 0.007 0.000 1.186 58 A CA 1.995 54.074 52.037 0.069 0.000 0.620 58 A CB -0.769 18.319 19.000 0.147 0.000 0.822 58 A HN 0.335 nan 8.150 nan 0.000 0.443 59 A N -0.465 122.319 122.820 -0.060 0.000 1.930 59 A HA -0.137 4.183 4.320 0.001 0.000 0.217 59 A C 1.980 179.523 177.584 -0.069 0.000 1.175 59 A CA 1.753 53.746 52.037 -0.074 0.000 0.627 59 A CB -0.517 18.408 19.000 -0.126 0.000 0.815 59 A HN 0.681 nan 8.150 nan 0.000 0.443 60 E N 0.099 120.248 120.200 -0.085 0.000 2.153 60 E HA -0.118 4.233 4.350 0.001 0.000 0.194 60 E C 1.890 178.484 176.600 -0.010 0.000 0.988 60 E CA 0.996 57.376 56.400 -0.034 0.000 0.811 60 E CB -0.260 29.460 29.700 0.034 0.000 0.746 60 E HN 0.541 nan 8.360 nan 0.000 0.466 61 A N 0.808 123.625 122.820 -0.006 0.000 2.125 61 A HA -0.082 4.238 4.320 0.001 0.000 0.219 61 A C 2.015 179.596 177.584 -0.004 0.000 1.156 61 A CA 1.357 53.392 52.037 -0.002 0.000 0.671 61 A CB -0.582 18.422 19.000 0.007 0.000 0.794 61 A HN 0.573 nan 8.150 nan 0.000 0.459 62 I N -4.838 115.732 120.570 -0.001 0.000 4.327 62 I HA 0.389 4.559 4.170 0.001 0.000 0.331 62 I C -0.281 175.835 176.117 -0.003 0.000 1.348 62 I CA -0.359 60.944 61.300 0.005 0.000 1.152 62 I CB 0.212 38.224 38.000 0.020 0.000 1.151 62 I HN -0.097 nan 8.210 nan 0.000 0.410 63 L N 3.334 124.548 121.223 -0.016 0.000 2.292 63 L HA 0.461 4.801 4.340 0.001 0.000 0.284 63 L C 0.545 177.406 176.870 -0.016 0.000 1.065 63 L CA -0.370 54.457 54.840 -0.022 0.000 0.806 63 L CB 1.489 43.522 42.059 -0.042 0.000 1.175 63 L HN 0.297 nan 8.230 nan 0.000 0.431 64 T N -1.564 112.983 114.554 -0.011 0.000 2.923 64 T HA 0.234 4.585 4.350 0.001 0.000 0.281 64 T C 0.880 175.572 174.700 -0.013 0.000 0.995 64 T CA -0.844 61.251 62.100 -0.008 0.000 0.985 64 T CB 1.907 70.775 68.868 -0.000 0.000 1.114 64 T HN 0.595 nan 8.240 nan 0.000 0.548 65 K N 0.175 120.569 120.400 -0.010 0.000 2.063 65 K HA -0.181 4.139 4.320 0.001 0.000 0.208 65 K C 1.863 178.457 176.600 -0.009 0.000 1.048 65 K CA 1.787 58.067 56.287 -0.012 0.000 0.928 65 K CB -0.222 32.274 32.500 -0.008 0.000 0.713 65 K HN 0.664 nan 8.250 nan 0.000 0.442 66 E N 1.077 121.274 120.200 -0.004 0.000 2.077 66 E HA -0.176 4.174 4.350 0.001 0.000 0.193 66 E C 1.731 178.330 176.600 -0.001 0.000 0.989 66 E CA 1.547 57.947 56.400 0.001 0.000 0.800 66 E CB -0.191 29.511 29.700 0.004 0.000 0.746 66 E HN 0.358 nan 8.360 nan 0.000 0.452 67 D N 0.829 121.226 120.400 -0.006 0.000 2.104 67 D HA -0.148 4.492 4.640 0.001 0.000 0.194 67 D C 1.606 177.898 176.300 -0.014 0.000 0.994 67 D CA 1.132 55.127 54.000 -0.008 0.000 0.830 67 D CB -0.192 40.599 40.800 -0.014 0.000 0.959 67 D HN 0.174 nan 8.370 nan 0.000 0.452 68 K N 0.445 120.829 120.400 -0.027 0.000 2.211 68 K HA -0.108 4.213 4.320 0.001 0.000 0.204 68 K C 1.849 178.433 176.600 -0.026 0.000 1.047 68 K CA 0.745 57.005 56.287 -0.045 0.000 0.935 68 K CB 0.144 32.607 32.500 -0.063 0.000 0.728 68 K HN 0.096 nan 8.250 nan 0.000 0.452 69 E N 0.066 120.263 120.200 -0.006 0.000 2.250 69 E HA -0.009 4.342 4.350 0.001 0.000 0.192 69 E C 1.794 178.413 176.600 0.031 0.000 0.986 69 E CA 0.656 57.065 56.400 0.015 0.000 0.849 69 E CB 0.202 29.912 29.700 0.017 0.000 0.797 69 E HN 0.287 nan 8.360 nan 0.000 0.482 70 A N 0.789 123.624 122.820 0.025 0.000 2.081 70 A HA 0.109 4.429 4.320 0.001 0.000 0.214 70 A C 1.318 178.930 177.584 0.047 0.000 1.158 70 A CA -0.087 51.971 52.037 0.035 0.000 0.724 70 A CB -0.080 18.936 19.000 0.027 0.000 0.826 70 A HN 0.068 nan 8.150 nan 0.000 0.463 71 I N 1.796 122.387 120.570 0.035 0.000 2.452 71 I HA 0.051 4.221 4.170 0.001 0.000 0.287 71 I C 0.177 176.332 176.117 0.062 0.000 1.079 71 I CA -0.079 61.245 61.300 0.039 0.000 1.387 71 I CB 0.896 38.899 38.000 0.005 0.000 1.404 71 I HN 0.376 nan 8.210 nan 0.000 0.522 72 D N 6.575 127.021 120.400 0.077 0.000 2.535 72 D HA 0.173 4.813 4.640 0.001 0.000 0.229 72 D C -0.134 176.169 176.300 0.005 0.000 1.238 72 D CA -0.154 53.894 54.000 0.079 0.000 0.824 72 D CB 0.687 41.555 40.800 0.113 0.000 1.045 72 D HN 0.452 nan 8.370 nan 0.000 0.500 73 M N 0.811 120.386 119.600 -0.042 0.000 2.294 73 M HA 0.348 4.828 4.480 0.001 0.000 0.280 73 M C -2.453 173.763 176.300 -0.140 0.000 1.085 73 M CA -0.534 54.691 55.300 -0.124 0.000 0.969 73 M CB 2.389 34.829 32.600 -0.267 0.000 1.770 73 M HN -0.238 nan 8.290 nan 0.000 0.485 74 V N 6.173 125.978 119.914 -0.181 0.000 2.444 74 V HA 0.608 4.728 4.120 0.001 0.000 0.294 74 V C -0.581 175.262 176.094 -0.419 0.000 1.022 74 V CA -0.449 61.725 62.300 -0.209 0.000 0.850 74 V CB 1.758 33.526 31.823 -0.091 0.000 0.992 74 V HN 0.767 nan 8.190 nan 0.000 0.426 75 I N 4.820 125.140 120.570 -0.416 0.000 2.465 75 I HA 0.556 4.726 4.170 0.001 0.000 0.291 75 I C -0.802 175.131 176.117 -0.306 0.000 1.014 75 I CA -0.905 60.066 61.300 -0.549 0.000 1.093 75 I CB 2.295 39.973 38.000 -0.537 0.000 1.267 75 I HN 0.255 nan 8.210 nan 0.000 0.431 76 V N 4.573 124.337 119.914 -0.250 0.000 2.448 76 V HA 0.595 4.716 4.120 0.001 0.000 0.295 76 V C 0.420 176.465 176.094 -0.082 0.000 1.025 76 V CA -0.473 61.748 62.300 -0.132 0.000 0.859 76 V CB 1.762 33.529 31.823 -0.093 0.000 0.988 76 V HN 0.897 nan 8.190 nan 0.000 0.431 77 G N 2.167 110.933 108.800 -0.056 0.000 2.335 77 G HA2 0.626 4.587 3.960 0.001 0.000 0.316 77 G HA3 0.626 4.587 3.960 0.001 0.000 0.316 77 G C -0.493 174.424 174.900 0.027 0.000 1.129 77 G CA -0.264 44.822 45.100 -0.022 0.000 0.899 77 G HN 0.736 nan 8.290 nan 0.000 0.448 78 T N 0.061 114.642 114.554 0.045 0.000 2.827 78 T HA 0.435 4.785 4.350 0.001 0.000 0.328 78 T C -0.424 174.320 174.700 0.074 0.000 1.598 78 T CA -0.403 61.746 62.100 0.081 0.000 1.043 78 T CB 1.560 70.476 68.868 0.081 0.000 1.447 78 T HN 0.690 nan 8.240 nan 0.000 0.491 79 E N 0.872 121.128 120.200 0.094 0.000 2.876 79 E HA 0.382 4.733 4.350 0.001 0.000 0.208 79 E C -0.304 176.363 176.600 0.111 0.000 0.981 79 E CA -0.538 55.903 56.400 0.067 0.000 1.174 79 E CB 0.577 30.264 29.700 -0.022 0.000 1.047 79 E HN 0.223 nan 8.360 nan 0.000 0.477 80 S N 1.051 116.831 115.700 0.133 0.000 2.751 80 S HA 0.123 4.594 4.470 0.001 0.000 0.247 80 S C 0.148 174.799 174.600 0.085 0.000 1.103 80 S CA -0.377 57.903 58.200 0.134 0.000 1.090 80 S CB 0.579 63.891 63.200 0.187 0.000 0.928 80 S HN 0.411 nan 8.310 nan 0.000 0.502 81 S N 1.707 117.448 115.700 0.068 0.000 2.573 81 S HA 0.244 4.715 4.470 0.001 0.000 0.277 81 S C 1.077 175.699 174.600 0.037 0.000 1.346 81 S CA -0.564 57.665 58.200 0.049 0.000 1.034 81 S CB -0.005 63.223 63.200 0.047 0.000 0.879 81 S HN 0.587 nan 8.310 nan 0.000 0.528 82 I N -2.599 117.990 120.570 0.031 0.000 4.082 82 I HA 0.475 4.645 4.170 0.001 0.000 0.337 82 I C 0.179 176.310 176.117 0.024 0.000 1.352 82 I CA -0.245 61.070 61.300 0.024 0.000 1.097 82 I CB 0.157 38.176 38.000 0.032 0.000 1.048 82 I HN 0.493 nan 8.210 nan 0.000 0.393 83 D N 1.379 121.796 120.400 0.027 0.000 2.756 83 D HA 0.170 4.811 4.640 0.001 0.000 0.226 83 D C 0.082 176.398 176.300 0.028 0.000 1.186 83 D CA -0.207 53.809 54.000 0.025 0.000 0.845 83 D CB 2.243 43.059 40.800 0.026 0.000 1.610 83 D HN -0.016 nan 8.370 nan 0.000 0.465 84 E N 0.662 120.877 120.200 0.026 0.000 2.442 84 E HA -0.013 4.337 4.350 0.001 0.000 0.195 84 E C 0.864 177.480 176.600 0.027 0.000 1.030 84 E CA 0.336 56.753 56.400 0.029 0.000 0.869 84 E CB 0.803 30.519 29.700 0.027 0.000 0.857 84 E HN 0.317 nan 8.360 nan 0.000 0.505 85 S N -0.287 115.428 115.700 0.024 0.000 2.931 85 S HA 0.071 4.541 4.470 0.001 0.000 0.251 85 S C 0.712 175.326 174.600 0.024 0.000 1.078 85 S CA -0.231 57.982 58.200 0.022 0.000 0.835 85 S CB 0.408 63.618 63.200 0.017 0.000 0.798 85 S HN -0.028 nan 8.310 nan 0.000 0.495 86 K N 2.240 122.654 120.400 0.023 0.000 2.312 86 K HA 0.555 4.876 4.320 0.001 0.000 0.287 86 K C -0.355 176.260 176.600 0.026 0.000 1.062 86 K CA -0.172 56.129 56.287 0.022 0.000 0.934 86 K CB 0.893 33.405 32.500 0.020 0.000 1.027 86 K HN 0.366 nan 8.250 nan 0.000 0.478 87 A N 3.676 126.513 122.820 0.029 0.000 2.477 87 A HA 0.266 4.587 4.320 0.001 0.000 0.246 87 A C 1.137 178.723 177.584 0.003 0.000 1.078 87 A CA 0.476 52.529 52.037 0.027 0.000 0.770 87 A CB 0.576 19.604 19.000 0.046 0.000 1.011 87 A HN 0.975 nan 8.150 nan 0.000 0.494 88 A N 2.518 125.334 122.820 -0.007 0.000 2.070 88 A HA 0.143 4.463 4.320 0.001 0.000 0.220 88 A C 2.266 179.813 177.584 -0.061 0.000 1.159 88 A CA 2.052 54.070 52.037 -0.031 0.000 0.656 88 A CB -0.755 18.224 19.000 -0.035 0.000 0.800 88 A HN 1.670 nan 8.150 nan 0.000 0.453 89 A N -0.468 122.314 122.820 -0.063 0.000 1.972 89 A HA -0.017 4.303 4.320 0.001 0.000 0.219 89 A C 2.169 179.723 177.584 -0.051 0.000 1.169 89 A CA 1.739 53.723 52.037 -0.089 0.000 0.635 89 A CB -0.782 18.132 19.000 -0.143 0.000 0.810 89 A HN 0.380 nan 8.150 nan 0.000 0.446 90 V N -0.383 119.510 119.914 -0.035 0.000 2.343 90 V HA -0.221 3.899 4.120 0.001 0.000 0.247 90 V C 2.551 178.651 176.094 0.009 0.000 1.051 90 V CA 1.992 64.280 62.300 -0.020 0.000 1.036 90 V CB -0.666 31.143 31.823 -0.024 0.000 0.654 90 V HN 0.398 nan 8.190 nan 0.000 0.451 91 V N -0.303 119.599 119.914 -0.020 0.000 2.358 91 V HA -0.196 3.924 4.120 0.001 0.000 0.246 91 V C 2.337 178.372 176.094 -0.099 0.000 1.047 91 V CA 1.810 64.086 62.300 -0.040 0.000 1.035 91 V CB -0.585 31.202 31.823 -0.061 0.000 0.658 91 V HN 0.517 nan 8.190 nan 0.000 0.452 92 L N -0.013 121.134 121.223 -0.126 0.000 2.046 92 L HA -0.202 4.138 4.340 0.001 0.000 0.208 92 L C 2.524 179.322 176.870 -0.120 0.000 1.077 92 L CA 2.163 56.898 54.840 -0.175 0.000 0.747 92 L CB -1.050 40.910 42.059 -0.166 0.000 0.896 92 L HN 0.480 nan 8.230 nan 0.000 0.432 93 H N 0.143 119.132 119.070 -0.135 0.000 2.352 93 H HA -0.234 4.322 4.556 0.001 0.000 0.299 93 H C 2.394 177.664 175.328 -0.096 0.000 1.097 93 H CA 2.187 58.168 56.048 -0.111 0.000 1.311 93 H CB 0.117 29.823 29.762 -0.092 0.000 1.377 93 H HN 0.421 nan 8.280 nan 0.000 0.504 94 R N 0.353 120.862 120.500 0.015 0.000 2.061 94 R HA -0.067 4.273 4.340 0.001 0.000 0.230 94 R C 2.847 179.096 176.300 -0.084 0.000 1.140 94 R CA 1.338 57.426 56.100 -0.019 0.000 0.940 94 R CB -0.295 30.026 30.300 0.034 0.000 0.839 94 R HN 0.302 nan 8.270 nan 0.000 0.429 95 L N 0.453 121.617 121.223 -0.099 0.000 2.127 95 L HA -0.177 4.164 4.340 0.001 0.000 0.211 95 L C 2.260 179.050 176.870 -0.135 0.000 1.089 95 L CA 0.942 55.719 54.840 -0.104 0.000 0.757 95 L CB -0.250 41.664 42.059 -0.241 0.000 0.899 95 L HN 0.340 nan 8.230 nan 0.000 0.434 96 M N -0.681 118.800 119.600 -0.199 0.000 2.618 96 M HA 0.154 4.635 4.480 0.001 0.000 0.240 96 M C 1.506 177.707 176.300 -0.165 0.000 1.123 96 M CA 0.714 55.904 55.300 -0.184 0.000 1.060 96 M CB -0.945 31.531 32.600 -0.207 0.000 1.535 96 M HN 0.368 nan 8.290 nan 0.000 0.507 97 G N 2.070 110.760 108.800 -0.183 0.000 2.225 97 G HA2 -0.255 3.705 3.960 0.001 0.000 0.267 97 G HA3 -0.255 3.705 3.960 0.001 0.000 0.267 97 G C 0.230 174.994 174.900 -0.225 0.000 1.024 97 G CA -0.014 44.985 45.100 -0.169 0.000 0.784 97 G HN 0.483 nan 8.290 nan 0.000 0.507 98 I N 0.508 120.847 120.570 -0.386 0.000 2.696 98 I HA 0.206 4.377 4.170 0.001 0.000 0.284 98 I C 1.284 177.218 176.117 -0.305 0.000 1.129 98 I CA -0.534 60.552 61.300 -0.357 0.000 1.410 98 I CB 0.672 38.418 38.000 -0.424 0.000 1.399 98 I HN 0.509 nan 8.210 nan 0.000 0.579 99 Q N 8.437 128.177 119.800 -0.100 0.000 2.349 99 Q HA 0.028 4.369 4.340 0.001 0.000 0.287 99 Q C -1.994 174.052 176.000 0.077 0.000 1.044 99 Q CA -0.730 55.061 55.803 -0.020 0.000 0.918 99 Q CB -0.287 28.470 28.738 0.032 0.000 1.242 99 Q HN 0.360 nan 8.270 nan 0.000 0.405 100 P HA -0.201 nan 4.420 nan 0.000 0.218 100 P C -0.336 176.829 177.300 -0.225 0.000 1.148 100 P CA 1.249 64.272 63.100 -0.127 0.000 0.822 100 P CB 0.036 31.500 31.700 -0.393 0.000 0.784 101 F N 0.928 120.912 119.950 0.057 0.000 2.662 101 F HA 0.370 4.897 4.527 0.001 0.000 0.365 101 F C 1.186 176.997 175.800 0.017 0.000 1.222 101 F CA -0.593 57.418 58.000 0.019 0.000 1.315 101 F CB -0.390 38.618 39.000 0.013 0.000 1.711 101 F HN 0.003 nan 8.300 nan 0.000 0.651 102 A N 2.045 124.925 122.820 0.100 0.000 2.515 102 A HA 0.740 5.060 4.320 0.001 0.000 0.296 102 A C -0.864 176.700 177.584 -0.033 0.000 1.094 102 A CA -0.994 51.074 52.037 0.051 0.000 0.718 102 A CB 1.528 20.591 19.000 0.105 0.000 1.307 102 A HN 0.464 nan 8.150 nan 0.000 0.408 103 R N 0.986 121.481 120.500 -0.009 0.000 2.407 103 R HA 0.674 5.015 4.340 0.001 0.000 0.303 103 R C -1.281 175.025 176.300 0.009 0.000 0.981 103 R CA -0.009 56.107 56.100 0.028 0.000 0.905 103 R CB 1.041 31.391 30.300 0.085 0.000 1.099 103 R HN 0.639 nan 8.270 nan 0.000 0.459 104 S N 4.345 120.063 115.700 0.030 0.000 2.547 104 S HA 0.682 5.152 4.470 0.001 0.000 0.281 104 S C -1.417 173.237 174.600 0.091 0.000 1.118 104 S CA -0.650 57.511 58.200 -0.064 0.000 0.947 104 S CB 1.210 64.339 63.200 -0.118 0.000 1.053 104 S HN 0.575 nan 8.310 nan 0.000 0.482 105 F N -0.558 119.357 119.950 -0.059 0.000 2.773 105 F HA 0.667 5.195 4.527 0.001 0.000 0.314 105 F C -1.053 174.723 175.800 -0.040 0.000 1.160 105 F CA -1.074 56.898 58.000 -0.047 0.000 0.920 105 F CB 0.972 39.944 39.000 -0.045 0.000 1.323 105 F HN 0.471 nan 8.300 nan 0.000 0.457 106 E N 1.529 121.842 120.200 0.188 0.000 2.191 106 E HA 0.657 5.008 4.350 0.001 0.000 0.274 106 E C -1.421 175.295 176.600 0.194 0.000 0.948 106 E CA -0.827 55.629 56.400 0.093 0.000 0.802 106 E CB 1.723 31.463 29.700 0.066 0.000 1.137 106 E HN 0.653 nan 8.360 nan 0.000 0.397 107 I N 3.781 124.420 120.570 0.115 0.000 2.474 107 I HA 0.337 4.507 4.170 0.001 0.000 0.294 107 I C -0.295 175.864 176.117 0.069 0.000 1.005 107 I CA -0.729 60.645 61.300 0.123 0.000 1.113 107 I CB 1.748 39.811 38.000 0.104 0.000 1.289 107 I HN 0.306 nan 8.210 nan 0.000 0.436 108 K N 5.535 125.977 120.400 0.072 0.000 2.426 108 K HA 0.436 4.757 4.320 0.001 0.000 0.254 108 K C -1.142 175.497 176.600 0.065 0.000 0.936 108 K CA -0.290 56.033 56.287 0.060 0.000 0.801 108 K CB 1.607 34.142 32.500 0.059 0.000 1.139 108 K HN 0.467 nan 8.250 nan 0.000 0.424 109 E N 3.311 123.549 120.200 0.063 0.000 2.675 109 E HA 0.185 4.535 4.350 0.001 0.000 0.388 109 E C 0.002 176.620 176.600 0.029 0.000 1.064 109 E CA 0.682 57.122 56.400 0.066 0.000 0.749 109 E CB -0.061 29.732 29.700 0.154 0.000 1.534 109 E HN 0.954 nan 8.360 nan 0.000 0.388 110 G N 1.703 110.492 108.800 -0.018 0.000 2.614 110 G HA2 -0.406 3.554 3.960 0.001 0.000 0.303 110 G HA3 -0.406 3.554 3.960 0.001 0.000 0.303 110 G C 1.068 175.884 174.900 -0.140 0.000 1.270 110 G CA 0.531 45.561 45.100 -0.116 0.000 0.988 110 G HN 1.082 nan 8.290 nan 0.000 0.551 111 C N -1.869 117.305 119.300 -0.210 0.000 2.559 111 C HA 0.605 5.066 4.460 0.001 0.000 0.300 111 C C 1.578 176.524 174.990 -0.072 0.000 1.288 111 C CA 0.562 59.502 59.018 -0.129 0.000 1.699 111 C CB -1.685 25.943 27.740 -0.188 0.000 1.819 111 C HN 0.646 nan 8.230 nan 0.000 0.600 112 Y N 2.091 122.292 120.300 -0.165 0.000 2.481 112 Y HA 0.327 4.877 4.550 0.001 0.000 0.258 112 Y C 2.123 178.008 175.900 -0.024 0.000 1.103 112 Y CA 0.546 58.578 58.100 -0.114 0.000 1.287 112 Y CB -0.487 37.868 38.460 -0.175 0.000 1.108 112 Y HN 0.255 nan 8.280 nan 0.000 0.529 113 G N 0.984 109.730 108.800 -0.091 0.000 2.556 113 G HA2 -0.416 3.544 3.960 0.001 0.000 0.220 113 G HA3 -0.416 3.544 3.960 0.001 0.000 0.220 113 G C 1.784 176.572 174.900 -0.187 0.000 1.156 113 G CA 1.316 46.348 45.100 -0.114 0.000 0.766 113 G HN 0.551 nan 8.290 nan 0.000 0.583 114 A N -0.460 122.285 122.820 -0.126 0.000 2.015 114 A HA 0.091 4.411 4.320 0.001 0.000 0.219 114 A C 2.501 179.964 177.584 -0.201 0.000 1.163 114 A CA 2.255 54.213 52.037 -0.132 0.000 0.646 114 A CB -0.598 18.369 19.000 -0.054 0.000 0.806 114 A HN 0.314 nan 8.150 nan 0.000 0.448 115 T N 0.127 114.539 114.554 -0.236 0.000 2.821 115 T HA 0.039 4.390 4.350 0.001 0.000 0.267 115 T C 2.250 176.680 174.700 -0.450 0.000 1.046 115 T CA 1.322 63.266 62.100 -0.260 0.000 1.139 115 T CB -0.344 68.325 68.868 -0.331 0.000 0.871 115 T HN 0.573 nan 8.240 nan 0.000 0.454 116 A N 1.479 123.904 122.820 -0.658 0.000 1.877 116 A HA 0.085 4.405 4.320 0.001 0.000 0.216 116 A C 2.621 180.107 177.584 -0.162 0.000 1.186 116 A CA 1.922 53.766 52.037 -0.322 0.000 0.620 116 A CB -1.414 17.485 19.000 -0.169 0.000 0.822 116 A HN 0.502 nan 8.150 nan 0.000 0.443 117 G N -0.168 108.534 108.800 -0.163 0.000 2.440 117 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 117 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 117 G C 1.501 176.323 174.900 -0.130 0.000 1.154 117 G CA 1.295 46.324 45.100 -0.117 0.000 0.767 117 G HN 0.530 nan 8.290 nan 0.000 0.552 118 L N 0.204 121.319 121.223 -0.180 0.000 2.046 118 L HA -0.046 4.295 4.340 0.001 0.000 0.208 118 L C 2.780 179.571 176.870 -0.132 0.000 1.077 118 L CA 1.850 56.593 54.840 -0.162 0.000 0.747 118 L CB -0.425 41.523 42.059 -0.186 0.000 0.896 118 L HN 0.139 nan 8.230 nan 0.000 0.432 119 Q N -0.356 119.341 119.800 -0.171 0.000 2.079 119 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 119 Q C 2.346 178.314 176.000 -0.053 0.000 0.974 119 Q CA 1.794 57.509 55.803 -0.146 0.000 0.840 119 Q CB -0.497 28.135 28.738 -0.176 0.000 0.898 119 Q HN 0.550 nan 8.270 nan 0.000 0.430 120 L N 0.087 121.296 121.223 -0.024 0.000 2.093 120 L HA -0.080 4.260 4.340 0.001 0.000 0.208 120 L C 2.425 179.333 176.870 0.063 0.000 1.085 120 L CA 0.950 55.811 54.840 0.035 0.000 0.755 120 L CB -0.711 41.390 42.059 0.071 0.000 0.904 120 L HN 0.095 nan 8.230 nan 0.000 0.435 121 A N 0.402 123.238 122.820 0.027 0.000 1.933 121 A HA -0.240 4.081 4.320 0.001 0.000 0.218 121 A C 2.441 180.077 177.584 0.087 0.000 1.175 121 A CA 1.865 53.932 52.037 0.049 0.000 0.628 121 A CB -0.422 18.569 19.000 -0.016 0.000 0.814 121 A HN 0.348 nan 8.150 nan 0.000 0.444 122 K N -0.283 120.138 120.400 0.035 0.000 2.057 122 K HA -0.210 4.110 4.320 0.001 0.000 0.207 122 K C 1.635 178.263 176.600 0.046 0.000 1.049 122 K CA 1.676 57.982 56.287 0.031 0.000 0.931 122 K CB -0.258 32.241 32.500 -0.001 0.000 0.714 122 K HN 0.421 nan 8.250 nan 0.000 0.440 123 N N 0.503 119.234 118.700 0.052 0.000 2.084 123 N HA -0.198 4.542 4.740 0.001 0.000 0.190 123 N C 1.761 177.319 175.510 0.081 0.000 1.030 123 N CA 1.526 54.605 53.050 0.050 0.000 0.849 123 N CB -0.802 37.715 38.487 0.051 0.000 1.012 123 N HN 0.412 nan 8.380 nan 0.000 0.423 124 H N 0.856 119.958 119.070 0.053 0.000 2.289 124 H HA -0.021 4.535 4.556 0.001 0.000 0.296 124 H C 1.845 177.250 175.328 0.127 0.000 1.091 124 H CA 1.848 57.970 56.048 0.124 0.000 1.274 124 H CB -0.302 29.536 29.762 0.127 0.000 1.364 124 H HN -0.058 nan 8.280 nan 0.000 0.490 125 V N 0.695 120.657 119.914 0.079 0.000 2.515 125 V HA -0.208 3.912 4.120 0.001 0.000 0.250 125 V C 2.701 178.766 176.094 -0.048 0.000 1.058 125 V CA 1.411 63.713 62.300 0.004 0.000 1.064 125 V CB -1.176 30.685 31.823 0.062 0.000 0.675 125 V HN 0.707 nan 8.190 nan 0.000 0.461 126 A N -0.232 122.563 122.820 -0.042 0.000 1.933 126 A HA -0.130 4.191 4.320 0.001 0.000 0.218 126 A C 2.136 179.641 177.584 -0.132 0.000 1.175 126 A CA 1.673 53.674 52.037 -0.061 0.000 0.628 126 A CB -0.404 18.573 19.000 -0.039 0.000 0.814 126 A HN 0.526 nan 8.150 nan 0.000 0.444 127 L N -1.307 119.779 121.223 -0.229 0.000 2.446 127 L HA 0.072 4.412 4.340 0.001 0.000 0.219 127 L C 0.261 176.692 176.870 -0.732 0.000 1.116 127 L CA 0.280 54.851 54.840 -0.449 0.000 0.844 127 L CB -0.025 41.728 42.059 -0.510 0.000 0.970 127 L HN 0.414 nan 8.230 nan 0.000 0.457 128 H N -1.400 117.552 119.070 -0.197 0.000 2.490 128 H HA 0.207 4.763 4.556 0.001 0.000 0.230 128 H C -1.963 173.283 175.328 -0.137 0.000 1.417 128 H CA -1.574 54.358 56.048 -0.193 0.000 1.449 128 H CB 0.685 30.248 29.762 -0.331 0.000 1.649 128 H HN -0.062 nan 8.280 nan 0.000 0.519 129 P HA -0.132 nan 4.420 nan 0.000 0.222 129 P C 0.945 178.251 177.300 0.011 0.000 1.142 129 P CA 1.160 64.254 63.100 -0.009 0.000 0.788 129 P CB 0.496 32.185 31.700 -0.018 0.000 0.767 130 D N -1.545 118.869 120.400 0.023 0.000 2.349 130 D HA 0.024 4.664 4.640 0.001 0.000 0.215 130 D C 0.583 176.904 176.300 0.035 0.000 1.016 130 D CA 0.817 54.832 54.000 0.025 0.000 0.870 130 D CB 0.129 40.943 40.800 0.024 0.000 0.917 130 D HN 0.115 nan 8.370 nan 0.000 0.524 131 K N 0.838 121.265 120.400 0.046 0.000 2.123 131 K HA 0.467 4.787 4.320 0.001 0.000 0.248 131 K C 0.300 176.953 176.600 0.089 0.000 0.969 131 K CA -0.407 55.923 56.287 0.072 0.000 0.882 131 K CB 2.032 34.588 32.500 0.093 0.000 1.080 131 K HN -0.150 nan 8.250 nan 0.000 0.441 132 K N 0.186 120.644 120.400 0.097 0.000 2.350 132 K HA 0.650 4.971 4.320 0.001 0.000 0.241 132 K C -0.897 175.756 176.600 0.089 0.000 0.994 132 K CA -1.050 55.285 56.287 0.081 0.000 0.839 132 K CB 2.100 34.623 32.500 0.039 0.000 1.244 132 K HN 0.133 nan 8.250 nan 0.000 0.443 133 V N 2.004 121.949 119.914 0.053 0.000 2.709 133 V HA 0.325 4.446 4.120 0.001 0.000 0.308 133 V C -1.303 174.768 176.094 -0.038 0.000 1.062 133 V CA -0.994 61.307 62.300 0.002 0.000 0.901 133 V CB 1.828 33.651 31.823 0.001 0.000 1.003 133 V HN 0.535 nan 8.190 nan 0.000 0.425 134 L N 5.949 127.129 121.223 -0.071 0.000 2.272 134 L HA 0.734 5.075 4.340 0.001 0.000 0.289 134 L C -0.661 176.133 176.870 -0.127 0.000 1.032 134 L CA 0.163 54.951 54.840 -0.086 0.000 0.810 134 L CB 1.412 43.420 42.059 -0.086 0.000 1.205 134 L HN 0.458 nan 8.230 nan 0.000 0.422 135 V N 6.064 125.902 119.914 -0.126 0.000 2.444 135 V HA 0.580 4.700 4.120 0.001 0.000 0.294 135 V C -0.512 175.495 176.094 -0.145 0.000 1.022 135 V CA -0.625 61.578 62.300 -0.161 0.000 0.850 135 V CB 1.802 33.516 31.823 -0.181 0.000 0.992 135 V HN 0.526 nan 8.190 nan 0.000 0.426 136 V N 3.581 123.417 119.914 -0.130 0.000 2.540 136 V HA 0.800 4.920 4.120 0.001 0.000 0.302 136 V C 0.288 176.351 176.094 -0.051 0.000 1.035 136 V CA -0.698 61.553 62.300 -0.081 0.000 0.873 136 V CB 1.920 33.707 31.823 -0.060 0.000 0.992 136 V HN 0.955 nan 8.190 nan 0.000 0.428 137 A N 3.600 126.415 122.820 -0.008 0.000 2.274 137 A HA 0.926 5.246 4.320 0.001 0.000 0.309 137 A C 0.071 177.721 177.584 0.109 0.000 1.226 137 A CA -0.080 51.990 52.037 0.056 0.000 0.853 137 A CB 0.860 19.928 19.000 0.114 0.000 1.146 137 A HN 1.560 nan 8.150 nan 0.000 0.518 138 A N 3.140 126.038 122.820 0.130 0.000 2.459 138 A HA 0.762 5.082 4.320 0.001 0.000 0.296 138 A C -1.249 176.467 177.584 0.220 0.000 1.039 138 A CA -0.506 51.646 52.037 0.192 0.000 0.698 138 A CB 1.406 20.504 19.000 0.164 0.000 1.261 138 A HN 0.763 nan 8.150 nan 0.000 0.405 139 D N 0.534 121.098 120.400 0.274 0.000 2.653 139 D HA 0.442 5.082 4.640 0.001 0.000 0.258 139 D C -1.454 175.002 176.300 0.260 0.000 1.252 139 D CA -0.189 53.983 54.000 0.288 0.000 0.777 139 D CB 1.741 42.764 40.800 0.371 0.000 1.339 139 D HN 0.439 nan 8.370 nan 0.000 0.422 140 I N 1.115 121.824 120.570 0.231 0.000 2.468 140 I HA 0.433 4.603 4.170 0.001 0.000 0.284 140 I C -0.357 175.777 176.117 0.028 0.000 1.038 140 I CA -0.682 60.708 61.300 0.151 0.000 1.083 140 I CB 1.872 39.986 38.000 0.190 0.000 1.223 140 I HN 0.327 nan 8.210 nan 0.000 0.443 141 A N 7.621 130.316 122.820 -0.208 0.000 2.478 141 A HA 0.544 4.865 4.320 0.001 0.000 0.327 141 A C -0.264 177.222 177.584 -0.164 0.000 1.431 141 A CA -0.425 51.352 52.037 -0.435 0.000 1.014 141 A CB 0.018 18.536 19.000 -0.804 0.000 1.143 141 A HN 0.579 nan 8.150 nan 0.000 0.532 142 K N 1.945 122.283 120.400 -0.103 0.000 2.324 142 K HA 0.461 4.781 4.320 0.001 0.000 0.253 142 K C -0.984 175.669 176.600 0.087 0.000 0.932 142 K CA -0.404 55.969 56.287 0.143 0.000 0.799 142 K CB 1.758 34.341 32.500 0.139 0.000 1.154 142 K HN 0.668 nan 8.250 nan 0.000 0.425 143 Y N -0.079 120.499 120.300 0.464 0.000 2.512 143 Y HA 0.230 4.780 4.550 0.001 0.000 0.268 143 Y C 0.854 176.683 175.900 -0.119 0.000 1.102 143 Y CA 0.140 58.376 58.100 0.227 0.000 1.261 143 Y CB 1.538 40.081 38.460 0.137 0.000 1.250 143 Y HN 0.918 nan 8.280 nan 0.000 0.506 144 G N 0.604 109.505 108.800 0.168 0.000 2.627 144 G HA2 -0.054 3.906 3.960 0.001 0.000 0.680 144 G HA3 -0.054 3.906 3.960 0.001 0.000 0.680 144 G C -1.121 173.586 174.900 -0.321 0.000 1.341 144 G CA -1.169 43.820 45.100 -0.186 0.000 0.835 144 G HN 0.082 nan 8.290 nan 0.000 0.643 145 L N 2.410 123.334 121.223 -0.498 0.000 2.490 145 L HA 0.176 4.516 4.340 0.001 0.000 0.274 145 L C 1.334 178.082 176.870 -0.203 0.000 1.201 145 L CA 0.048 54.636 54.840 -0.420 0.000 0.869 145 L CB 0.261 42.083 42.059 -0.394 0.000 1.123 145 L HN 0.824 nan 8.230 nan 0.000 0.484 146 N N -0.103 118.516 118.700 -0.134 0.000 2.800 146 N HA -0.168 4.573 4.740 0.001 0.000 0.250 146 N C 0.081 175.547 175.510 -0.074 0.000 1.078 146 N CA 1.114 54.118 53.050 -0.077 0.000 0.804 146 N CB -0.904 37.543 38.487 -0.066 0.000 1.135 146 N HN 0.808 nan 8.380 nan 0.000 0.565 147 S N -1.490 114.155 115.700 -0.091 0.000 2.693 147 S HA 0.642 5.112 4.470 0.001 0.000 0.276 147 S C 1.635 176.189 174.600 -0.077 0.000 1.192 147 S CA -0.002 58.152 58.200 -0.078 0.000 0.994 147 S CB 1.794 64.952 63.200 -0.070 0.000 1.012 147 S HN 0.165 nan 8.310 nan 0.000 0.550 148 G N 0.043 108.793 108.800 -0.083 0.000 2.408 148 G HA2 0.109 4.069 3.960 0.001 0.000 0.217 148 G HA3 0.109 4.069 3.960 0.001 0.000 0.217 148 G C 1.174 175.965 174.900 -0.182 0.000 1.150 148 G CA 0.426 45.464 45.100 -0.103 0.000 0.776 148 G HN 0.982 nan 8.290 nan 0.000 0.542 149 G N -0.006 108.638 108.800 -0.259 0.000 2.712 149 G HA2 0.024 3.985 3.960 0.001 0.000 0.212 149 G HA3 0.024 3.985 3.960 0.001 0.000 0.212 149 G C 1.263 176.012 174.900 -0.251 0.000 1.142 149 G CA 0.800 45.593 45.100 -0.513 0.000 0.789 149 G HN 0.514 nan 8.290 nan 0.000 0.535 150 E N 1.200 121.355 120.200 -0.076 0.000 2.136 150 E HA -0.209 4.142 4.350 0.001 0.000 0.208 150 E C -0.292 176.235 176.600 -0.121 0.000 1.035 150 E CA 1.722 58.114 56.400 -0.013 0.000 0.838 150 E CB -0.364 29.285 29.700 -0.086 0.000 0.748 150 E HN 0.377 nan 8.360 nan 0.000 0.459 151 P HA -0.076 nan 4.420 nan 0.000 0.230 151 P C 0.787 177.874 177.300 -0.356 0.000 1.158 151 P CA 1.573 64.319 63.100 -0.591 0.000 0.769 151 P CB -0.072 30.924 31.700 -1.173 0.000 0.807 152 T N -5.541 108.905 114.554 -0.180 0.000 3.105 152 T HA 0.168 4.518 4.350 0.001 0.000 0.253 152 T C 0.721 175.493 174.700 0.120 0.000 1.047 152 T CA -0.282 61.798 62.100 -0.032 0.000 0.944 152 T CB -0.541 68.336 68.868 0.015 0.000 1.016 152 T HN 0.070 nan 8.240 nan 0.000 0.544 153 Q N 0.539 120.423 119.800 0.140 0.000 2.474 153 Q HA 0.553 4.893 4.340 0.001 0.000 0.256 153 Q C 0.353 176.375 176.000 0.037 0.000 1.048 153 Q CA 0.319 56.219 55.803 0.162 0.000 0.922 153 Q CB 0.661 29.539 28.738 0.234 0.000 1.288 153 Q HN 0.648 nan 8.270 nan 0.000 0.484 154 G N -1.025 107.769 108.800 -0.010 0.000 2.506 154 G HA2 0.648 4.609 3.960 0.001 0.000 0.292 154 G HA3 0.648 4.609 3.960 0.001 0.000 0.292 154 G C -2.077 172.781 174.900 -0.070 0.000 1.425 154 G CA -0.113 44.953 45.100 -0.056 0.000 0.788 154 G HN 0.702 nan 8.290 nan 0.000 0.490 155 A N -1.284 121.475 122.820 -0.102 0.000 2.577 155 A HA 1.127 5.447 4.320 0.001 0.000 0.297 155 A C 0.022 177.387 177.584 -0.365 0.000 1.060 155 A CA 0.457 52.423 52.037 -0.118 0.000 0.697 155 A CB 1.378 20.385 19.000 0.012 0.000 1.281 155 A HN 2.714 nan 8.150 nan 0.000 0.402 156 G N -0.768 107.783 108.800 -0.415 0.000 2.351 156 G HA2 0.795 4.755 3.960 0.001 0.000 0.279 156 G HA3 0.795 4.755 3.960 0.001 0.000 0.279 156 G C -0.742 174.155 174.900 -0.004 0.000 1.297 156 G CA 0.467 45.283 45.100 -0.472 0.000 0.886 156 G HN 2.568 nan 8.290 nan 0.000 0.493 157 A N -1.710 121.182 122.820 0.121 0.000 2.612 157 A HA 0.842 5.163 4.320 0.001 0.000 0.293 157 A C -1.568 176.145 177.584 0.215 0.000 1.075 157 A CA -0.241 51.921 52.037 0.208 0.000 0.680 157 A CB 1.791 20.959 19.000 0.281 0.000 1.279 157 A HN 1.858 nan 8.150 nan 0.000 0.411 158 V N 0.896 120.913 119.914 0.171 0.000 2.525 158 V HA 0.708 4.828 4.120 0.001 0.000 0.299 158 V C 0.298 176.444 176.094 0.087 0.000 1.034 158 V CA -0.126 62.279 62.300 0.174 0.000 0.863 158 V CB 1.377 33.315 31.823 0.192 0.000 0.999 158 V HN 1.566 nan 8.190 nan 0.000 0.423 159 A N 6.580 129.451 122.820 0.085 0.000 2.312 159 A HA 0.978 5.299 4.320 0.001 0.000 0.326 159 A C -0.522 177.067 177.584 0.009 0.000 1.172 159 A CA -0.533 51.515 52.037 0.019 0.000 0.821 159 A CB 1.048 20.058 19.000 0.015 0.000 1.166 159 A HN 0.816 nan 8.150 nan 0.000 0.493 160 M N 2.674 122.248 119.600 -0.043 0.000 2.327 160 M HA 0.380 4.860 4.480 0.001 0.000 0.298 160 M C -1.137 175.139 176.300 -0.041 0.000 1.065 160 M CA -0.188 55.088 55.300 -0.040 0.000 0.916 160 M CB 2.159 34.697 32.600 -0.103 0.000 1.630 160 M HN 0.585 nan 8.290 nan 0.000 0.442 161 L N 4.152 125.366 121.223 -0.014 0.000 2.265 161 L HA 0.593 4.933 4.340 0.001 0.000 0.289 161 L C -1.155 175.711 176.870 -0.006 0.000 1.033 161 L CA -0.702 54.130 54.840 -0.013 0.000 0.814 161 L CB 1.231 43.288 42.059 -0.003 0.000 1.203 161 L HN 0.494 nan 8.230 nan 0.000 0.423 162 V N 4.681 124.591 119.914 -0.007 0.000 2.427 162 V HA 0.842 4.962 4.120 0.001 0.000 0.286 162 V C 0.252 176.360 176.094 0.024 0.000 1.034 162 V CA -0.311 61.993 62.300 0.008 0.000 0.893 162 V CB 1.211 33.037 31.823 0.004 0.000 0.982 162 V HN 0.935 nan 8.190 nan 0.000 0.452 163 A N 3.271 126.105 122.820 0.023 0.000 2.586 163 A HA 0.808 5.128 4.320 0.001 0.000 0.290 163 A C -0.286 177.308 177.584 0.018 0.000 1.086 163 A CA -0.180 51.872 52.037 0.024 0.000 0.665 163 A CB 1.387 20.395 19.000 0.014 0.000 1.279 163 A HN 1.054 nan 8.150 nan 0.000 0.423 164 S N 0.468 116.176 115.700 0.014 0.000 2.603 164 S HA 0.494 4.965 4.470 0.001 0.000 0.268 164 S C -0.177 174.426 174.600 0.005 0.000 1.317 164 S CA 0.516 58.721 58.200 0.009 0.000 1.012 164 S CB 0.553 63.756 63.200 0.004 0.000 0.926 164 S HN 1.066 nan 8.310 nan 0.000 0.539 165 E N -0.096 120.108 120.200 0.006 0.000 2.252 165 E HA -0.105 4.245 4.350 0.001 0.000 0.218 165 E C -2.168 174.430 176.600 -0.003 0.000 1.253 165 E CA 0.593 56.995 56.400 0.004 0.000 0.705 165 E CB -2.398 27.302 29.700 0.001 0.000 1.172 165 E HN 0.739 nan 8.360 nan 0.000 0.369 166 P HA -0.003 nan 4.420 nan 0.000 0.267 166 P C 0.528 177.823 177.300 -0.009 0.000 1.200 166 P CA 0.182 63.282 63.100 -0.001 0.000 0.772 166 P CB 0.567 32.279 31.700 0.020 0.000 0.855 167 R N 1.780 122.249 120.500 -0.053 0.000 2.297 167 R HA 0.191 4.531 4.340 0.001 0.000 0.197 167 R C 1.562 177.905 176.300 0.072 0.000 0.943 167 R CA 0.568 56.619 56.100 -0.082 0.000 1.038 167 R CB -0.077 29.964 30.300 -0.432 0.000 0.957 167 R HN 0.529 nan 8.270 nan 0.000 0.484 168 I N -1.114 119.509 120.570 0.088 0.000 3.632 168 I HA 0.113 4.284 4.170 0.001 0.000 0.246 168 I C -0.251 175.900 176.117 0.057 0.000 1.125 168 I CA -0.108 61.280 61.300 0.148 0.000 1.519 168 I CB 0.463 38.557 38.000 0.157 0.000 1.555 168 I HN -0.074 nan 8.210 nan 0.000 0.452 169 L N 1.320 122.570 121.223 0.044 0.000 2.406 169 L HA 0.684 5.024 4.340 0.001 0.000 0.272 169 L C -0.463 176.436 176.870 0.047 0.000 0.980 169 L CA -0.424 54.431 54.840 0.025 0.000 0.831 169 L CB 1.505 43.584 42.059 0.033 0.000 1.253 169 L HN 0.120 nan 8.230 nan 0.000 0.406 170 A N 6.215 129.060 122.820 0.042 0.000 2.276 170 A HA 0.601 4.922 4.320 0.001 0.000 0.300 170 A C -0.530 177.096 177.584 0.070 0.000 1.235 170 A CA -0.450 51.617 52.037 0.051 0.000 0.867 170 A CB -0.042 18.983 19.000 0.042 0.000 1.137 170 A HN 0.725 nan 8.150 nan 0.000 0.527 171 L N 3.273 124.548 121.223 0.087 0.000 2.349 171 L HA 0.266 4.606 4.340 0.001 0.000 0.275 171 L C 0.553 177.487 176.870 0.107 0.000 1.115 171 L CA -0.481 54.434 54.840 0.126 0.000 0.820 171 L CB 0.665 42.803 42.059 0.133 0.000 1.135 171 L HN 0.630 nan 8.230 nan 0.000 0.445 172 K N 2.162 122.644 120.400 0.135 0.000 2.109 172 K HA 0.265 4.585 4.320 0.001 0.000 0.243 172 K C -0.190 176.479 176.600 0.115 0.000 1.006 172 K CA -0.480 55.876 56.287 0.115 0.000 0.917 172 K CB 0.949 33.529 32.500 0.132 0.000 1.081 172 K HN 0.498 nan 8.250 nan 0.000 0.468 173 E N 1.765 122.018 120.200 0.089 0.000 2.462 173 E HA -0.002 4.348 4.350 0.001 0.000 0.255 173 E C -0.407 176.247 176.600 0.091 0.000 1.311 173 E CA 0.006 56.450 56.400 0.073 0.000 1.629 173 E CB 0.095 29.820 29.700 0.042 0.000 1.510 173 E HN 0.406 nan 8.360 nan 0.000 0.438 174 D N -0.516 119.976 120.400 0.153 0.000 2.538 174 D HA -0.008 4.632 4.640 0.001 0.000 0.231 174 D C -0.323 176.145 176.300 0.281 0.000 1.229 174 D CA -0.545 53.570 54.000 0.192 0.000 0.828 174 D CB -0.310 40.656 40.800 0.277 0.000 1.035 174 D HN -0.062 nan 8.370 nan 0.000 0.495 175 N N -0.089 118.740 118.700 0.217 0.000 2.412 175 N HA 0.198 4.938 4.740 0.001 0.000 0.254 175 N C -0.699 174.943 175.510 0.220 0.000 1.232 175 N CA 0.148 53.334 53.050 0.227 0.000 0.880 175 N CB 1.372 39.920 38.487 0.102 0.000 1.076 175 N HN -0.035 nan 8.380 nan 0.000 0.458 176 V N 3.486 123.567 119.914 0.278 0.000 2.447 176 V HA 0.358 4.478 4.120 0.001 0.000 0.292 176 V C -0.059 176.149 176.094 0.190 0.000 1.021 176 V CA -0.706 61.722 62.300 0.214 0.000 0.850 176 V CB 0.941 32.914 31.823 0.251 0.000 1.005 176 V HN 0.635 nan 8.190 nan 0.000 0.426 177 M N 4.980 124.645 119.600 0.108 0.000 2.644 177 M HA 0.798 5.279 4.480 0.001 0.000 0.316 177 M C -1.504 174.806 176.300 0.018 0.000 1.200 177 M CA -0.768 54.567 55.300 0.059 0.000 0.944 177 M CB 2.868 35.480 32.600 0.021 0.000 1.691 177 M HN 0.488 nan 8.290 nan 0.000 0.471 178 L N 1.217 122.419 121.223 -0.034 0.000 2.493 178 L HA 0.588 4.928 4.340 0.001 0.000 0.265 178 L C -1.514 175.294 176.870 -0.103 0.000 0.954 178 L CA 0.012 54.831 54.840 -0.036 0.000 0.844 178 L CB 2.686 44.757 42.059 0.021 0.000 1.302 178 L HN 0.955 nan 8.230 nan 0.000 0.405 179 T N 3.465 117.967 114.554 -0.085 0.000 2.824 179 T HA 0.566 4.916 4.350 0.001 0.000 0.282 179 T C -1.090 173.568 174.700 -0.071 0.000 0.993 179 T CA -0.467 61.568 62.100 -0.109 0.000 0.967 179 T CB 1.791 70.597 68.868 -0.104 0.000 0.960 179 T HN 0.524 nan 8.240 nan 0.000 0.441 180 Q N 1.633 121.386 119.800 -0.077 0.000 2.271 180 Q HA 0.285 4.626 4.340 0.001 0.000 0.268 180 Q C -1.487 174.465 176.000 -0.080 0.000 1.021 180 Q CA -0.962 54.811 55.803 -0.050 0.000 0.802 180 Q CB 2.326 31.057 28.738 -0.011 0.000 1.282 180 Q HN 0.486 nan 8.270 nan 0.000 0.431 181 D N 3.549 123.901 120.400 -0.079 0.000 2.402 181 D HA 0.292 4.932 4.640 0.001 0.000 0.235 181 D C -1.038 175.185 176.300 -0.128 0.000 1.226 181 D CA 0.206 54.127 54.000 -0.131 0.000 0.918 181 D CB 0.043 40.789 40.800 -0.090 0.000 1.043 181 D HN 0.422 nan 8.370 nan 0.000 0.506 182 I N 3.295 123.753 120.570 -0.186 0.000 2.582 182 I HA 0.155 4.325 4.170 0.001 0.000 0.292 182 I C -0.750 175.227 176.117 -0.234 0.000 1.066 182 I CA -1.075 60.163 61.300 -0.105 0.000 1.053 182 I CB 1.971 39.983 38.000 0.021 0.000 1.241 182 I HN 0.170 nan 8.210 nan 0.000 0.421 183 Y N 4.832 125.082 120.300 -0.082 0.000 2.736 183 Y HA 0.066 4.616 4.550 0.000 0.000 0.339 183 Y C 1.230 177.220 175.900 0.149 0.000 1.301 183 Y CA -0.484 57.502 58.100 -0.190 0.000 1.676 183 Y CB -0.161 37.870 38.460 -0.714 0.000 1.725 183 Y HN 0.571 nan 8.280 nan 0.000 0.466 184 D N 0.594 121.217 120.400 0.371 0.000 2.201 184 D HA -0.071 4.570 4.640 0.001 0.000 0.209 184 D C 0.151 176.859 176.300 0.681 0.000 0.961 184 D CA 0.525 54.811 54.000 0.477 0.000 0.861 184 D CB 0.302 41.349 40.800 0.411 0.000 0.997 184 D HN 0.324 nan 8.370 nan 0.000 0.486 185 F N 0.117 120.387 119.950 0.533 0.000 2.604 185 F HA 0.460 4.987 4.527 0.000 0.000 0.316 185 F C -1.940 174.196 175.800 0.562 0.000 1.136 185 F CA -1.089 57.196 58.000 0.474 0.000 0.989 185 F CB 1.444 40.635 39.000 0.318 0.000 1.258 185 F HN 0.039 nan 8.300 nan 0.000 0.451 186 W N 5.040 126.371 121.300 0.053 0.000 2.959 186 W HA 0.731 5.392 4.660 0.002 0.000 0.358 186 W C -2.097 174.354 176.519 -0.113 0.000 1.228 186 W CA -1.295 56.113 57.345 0.105 0.000 1.183 186 W CB 1.292 30.887 29.460 0.224 0.000 1.467 186 W HN 0.642 nan 8.180 nan 0.000 0.578 187 R N 2.194 122.732 120.500 0.065 0.000 2.985 187 R HA 0.294 4.634 4.340 0.001 0.000 0.259 187 R C -2.744 173.543 176.300 -0.021 0.000 1.815 187 R CA -1.448 54.577 56.100 -0.124 0.000 1.278 187 R CB 1.197 31.481 30.300 -0.026 0.000 1.403 187 R HN 0.236 nan 8.270 nan 0.000 0.534 188 P HA -0.039 nan 4.420 nan 0.000 0.266 188 P C -0.520 176.799 177.300 0.032 0.000 1.186 188 P CA 0.306 63.367 63.100 -0.065 0.000 0.767 188 P CB 0.541 32.053 31.700 -0.313 0.000 0.820 189 T N 2.650 117.253 114.554 0.083 0.000 2.738 189 T HA 0.282 4.633 4.350 0.001 0.000 0.277 189 T C 1.332 176.106 174.700 0.123 0.000 0.981 189 T CA 1.465 63.620 62.100 0.092 0.000 1.211 189 T CB -0.832 68.082 68.868 0.076 0.000 0.932 189 T HN 0.841 nan 8.240 nan 0.000 0.522 190 G N 2.792 111.657 108.800 0.110 0.000 2.163 190 G HA2 -0.181 3.780 3.960 0.001 0.000 0.213 190 G HA3 -0.181 3.780 3.960 0.001 0.000 0.213 190 G C -0.078 174.890 174.900 0.112 0.000 0.991 190 G CA -0.541 44.614 45.100 0.091 0.000 0.653 190 G HN 0.815 nan 8.290 nan 0.000 0.518 191 H N 1.093 120.152 119.070 -0.018 0.000 2.594 191 H HA 0.242 4.799 4.556 0.001 0.000 0.304 191 H C -1.248 174.030 175.328 -0.083 0.000 1.068 191 H CA -1.039 54.989 56.048 -0.034 0.000 1.308 191 H CB 2.117 31.855 29.762 -0.040 0.000 1.409 191 H HN 0.125 nan 8.280 nan 0.000 0.460 192 P HA -0.115 nan 4.420 nan 0.000 0.221 192 P C -0.408 176.638 177.300 -0.424 0.000 1.150 192 P CA 1.085 64.001 63.100 -0.306 0.000 0.800 192 P CB 0.451 31.874 31.700 -0.461 0.000 0.787 193 Y N 0.514 120.833 120.300 0.032 0.000 2.509 193 Y HA 0.462 5.012 4.550 0.001 0.000 0.341 193 Y C -1.965 173.917 175.900 -0.030 0.000 1.038 193 Y CA -3.122 54.990 58.100 0.021 0.000 1.089 193 Y CB 0.756 39.244 38.460 0.047 0.000 1.241 193 Y HN -0.162 nan 8.280 nan 0.000 0.468 194 P HA 0.170 nan 4.420 nan 0.000 0.276 194 P C -0.775 176.269 177.300 -0.427 0.000 1.252 194 P CA -0.212 62.670 63.100 -0.363 0.000 0.802 194 P CB 0.927 32.144 31.700 -0.804 0.000 1.035 195 M N 1.397 120.495 119.600 -0.836 0.000 2.157 195 M HA 0.315 4.795 4.480 0.001 0.000 0.354 195 M C -0.556 175.213 176.300 -0.885 0.000 1.170 195 M CA -0.649 54.035 55.300 -1.027 0.000 1.060 195 M CB 1.102 32.449 32.600 -2.087 0.000 1.615 195 M HN 0.076 nan 8.290 nan 0.000 0.460 196 V N 2.694 122.372 119.914 -0.393 0.000 2.588 196 V HA 0.323 4.443 4.120 0.001 0.000 0.304 196 V C -0.477 175.680 176.094 0.106 0.000 1.042 196 V CA -0.852 61.419 62.300 -0.049 0.000 0.877 196 V CB 2.268 34.125 31.823 0.057 0.000 0.996 196 V HN 0.688 nan 8.190 nan 0.000 0.425 197 D N 3.375 123.947 120.400 0.286 0.000 2.493 197 D HA 0.316 4.957 4.640 0.001 0.000 0.235 197 D C 1.238 177.674 176.300 0.227 0.000 1.117 197 D CA 0.293 54.458 54.000 0.275 0.000 0.930 197 D CB 1.527 42.549 40.800 0.369 0.000 1.010 197 D HN 0.591 nan 8.370 nan 0.000 0.514 198 G N 4.337 113.233 108.800 0.159 0.000 2.631 198 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 198 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 198 G C -0.779 174.206 174.900 0.141 0.000 1.214 198 G CA 0.766 45.948 45.100 0.136 0.000 0.785 198 G HN 0.434 nan 8.290 nan 0.000 0.596 199 P HA -0.071 nan 4.420 nan 0.000 0.215 199 P C 2.011 179.392 177.300 0.134 0.000 1.153 199 P CA 0.654 63.822 63.100 0.113 0.000 0.853 199 P CB -0.120 31.637 31.700 0.095 0.000 0.788 200 L N -0.820 120.500 121.223 0.162 0.000 2.141 200 L HA -0.061 4.279 4.340 0.001 0.000 0.209 200 L C 2.404 179.405 176.870 0.217 0.000 1.094 200 L CA 1.843 56.792 54.840 0.182 0.000 0.763 200 L CB -1.552 40.629 42.059 0.204 0.000 0.908 200 L HN -0.085 nan 8.230 nan 0.000 0.437 201 S N -0.598 115.247 115.700 0.243 0.000 2.356 201 S HA -0.237 4.233 4.470 0.001 0.000 0.223 201 S C 2.043 176.763 174.600 0.201 0.000 1.032 201 S CA 1.590 59.954 58.200 0.274 0.000 1.005 201 S CB -0.602 62.775 63.200 0.294 0.000 0.867 201 S HN 0.696 nan 8.310 nan 0.000 0.449 202 N N 0.776 119.568 118.700 0.154 0.000 2.043 202 N HA -0.195 4.546 4.740 0.001 0.000 0.193 202 N C 1.978 177.568 175.510 0.133 0.000 1.037 202 N CA 1.725 54.841 53.050 0.111 0.000 0.851 202 N CB -0.456 38.091 38.487 0.100 0.000 1.027 202 N HN 0.665 nan 8.380 nan 0.000 0.422 203 E N -0.273 120.007 120.200 0.134 0.000 2.051 203 E HA -0.137 4.213 4.350 0.001 0.000 0.192 203 E C 1.504 178.192 176.600 0.147 0.000 0.991 203 E CA 1.610 58.085 56.400 0.124 0.000 0.799 203 E CB -0.035 29.732 29.700 0.111 0.000 0.748 203 E HN 0.393 nan 8.360 nan 0.000 0.449 204 T N 0.164 114.830 114.554 0.188 0.000 2.788 204 T HA -0.180 4.171 4.350 0.001 0.000 0.268 204 T C 1.527 176.373 174.700 0.243 0.000 1.044 204 T CA 1.395 63.636 62.100 0.236 0.000 1.139 204 T CB -0.528 68.527 68.868 0.310 0.000 0.867 204 T HN 0.348 nan 8.240 nan 0.000 0.454 205 Y N 1.667 121.945 120.300 -0.036 0.000 2.114 205 Y HA -0.076 4.474 4.550 0.001 0.000 0.284 205 Y C 2.045 177.937 175.900 -0.014 0.000 1.143 205 Y CA 1.009 58.917 58.100 -0.320 0.000 1.135 205 Y CB -0.450 37.739 38.460 -0.452 0.000 0.980 205 Y HN 0.114 nan 8.280 nan 0.000 0.499 206 I N 0.377 121.032 120.570 0.142 0.000 2.163 206 I HA -0.371 3.800 4.170 0.001 0.000 0.243 206 I C 2.342 178.482 176.117 0.039 0.000 1.085 206 I CA 1.859 63.201 61.300 0.070 0.000 1.347 206 I CB -0.507 37.551 38.000 0.097 0.000 1.044 206 I HN 0.356 nan 8.210 nan 0.000 0.408 207 Q N -0.192 119.650 119.800 0.071 0.000 2.297 207 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 207 Q C 2.367 178.412 176.000 0.075 0.000 0.962 207 Q CA 1.155 56.997 55.803 0.064 0.000 0.879 207 Q CB 0.025 28.809 28.738 0.078 0.000 0.947 207 Q HN 0.419 nan 8.270 nan 0.000 0.462 208 S N 0.472 116.256 115.700 0.140 0.000 2.368 208 S HA -0.113 4.358 4.470 0.001 0.000 0.224 208 S C 1.435 176.135 174.600 0.166 0.000 1.029 208 S CA 0.772 59.123 58.200 0.251 0.000 0.988 208 S CB -0.228 63.296 63.200 0.541 0.000 0.838 208 S HN 0.405 nan 8.310 nan 0.000 0.462 209 F N 2.821 122.601 119.950 -0.283 0.000 2.102 209 F HA -0.072 4.455 4.527 0.001 0.000 0.298 209 F C 2.291 177.927 175.800 -0.274 0.000 1.105 209 F CA 1.058 58.592 58.000 -0.777 0.000 1.239 209 F CB -0.962 37.377 39.000 -1.101 0.000 0.991 209 F HN 0.165 nan 8.300 nan 0.000 0.474 210 A N 0.146 122.775 122.820 -0.317 0.000 1.908 210 A HA -0.246 4.075 4.320 0.001 0.000 0.218 210 A C 2.178 179.656 177.584 -0.176 0.000 1.181 210 A CA 1.944 53.818 52.037 -0.273 0.000 0.627 210 A CB -0.943 18.011 19.000 -0.077 0.000 0.818 210 A HN 0.626 nan 8.150 nan 0.000 0.445 211 Q N -0.839 118.908 119.800 -0.088 0.000 2.050 211 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 211 Q C 2.166 178.130 176.000 -0.060 0.000 0.980 211 Q CA 1.620 57.397 55.803 -0.042 0.000 0.840 211 Q CB -0.347 28.399 28.738 0.013 0.000 0.898 211 Q HN 0.457 nan 8.270 nan 0.000 0.424 212 V N 0.585 120.477 119.914 -0.037 0.000 2.427 212 V HA -0.213 3.908 4.120 0.001 0.000 0.248 212 V C 1.757 177.759 176.094 -0.153 0.000 1.051 212 V CA 1.343 63.647 62.300 0.007 0.000 1.048 212 V CB -0.541 31.409 31.823 0.212 0.000 0.666 212 V HN 0.608 nan 8.190 nan 0.000 0.456 213 W N 1.019 121.962 121.300 -0.596 0.000 2.379 213 W HA -0.168 4.492 4.660 0.000 0.000 0.307 213 W C 2.042 178.289 176.519 -0.454 0.000 1.200 213 W CA 1.841 58.689 57.345 -0.829 0.000 1.297 213 W CB -0.319 28.371 29.460 -1.283 0.000 1.140 213 W HN 0.346 nan 8.180 nan 0.000 0.507 214 D N 0.629 120.851 120.400 -0.296 0.000 2.104 214 D HA -0.251 4.390 4.640 0.001 0.000 0.194 214 D C 1.826 177.964 176.300 -0.271 0.000 0.994 214 D CA 2.161 56.009 54.000 -0.253 0.000 0.830 214 D CB -0.672 40.074 40.800 -0.091 0.000 0.959 214 D HN 0.194 nan 8.370 nan 0.000 0.452 215 E N 0.218 120.307 120.200 -0.185 0.000 2.110 215 E HA -0.206 4.145 4.350 0.001 0.000 0.193 215 E C 1.984 178.481 176.600 -0.173 0.000 0.988 215 E CA 1.149 57.468 56.400 -0.135 0.000 0.804 215 E CB -0.346 29.317 29.700 -0.063 0.000 0.745 215 E HN 0.413 nan 8.360 nan 0.000 0.458 216 H N 0.306 119.185 119.070 -0.319 0.000 2.353 216 H HA -0.068 4.489 4.556 0.001 0.000 0.300 216 H C 2.006 177.073 175.328 -0.435 0.000 1.090 216 H CA 1.875 57.729 56.048 -0.322 0.000 1.327 216 H CB 0.121 29.660 29.762 -0.373 0.000 1.383 216 H HN 0.143 nan 8.280 nan 0.000 0.508 217 K N 0.857 120.900 120.400 -0.594 0.000 2.057 217 K HA -0.128 4.192 4.320 0.001 0.000 0.207 217 K C 2.350 178.742 176.600 -0.346 0.000 1.049 217 K CA 1.423 57.369 56.287 -0.568 0.000 0.931 217 K CB 0.141 32.249 32.500 -0.653 0.000 0.714 217 K HN 0.212 nan 8.250 nan 0.000 0.440 218 K N 0.082 120.316 120.400 -0.277 0.000 2.026 218 K HA -0.135 4.185 4.320 0.001 0.000 0.208 218 K C 2.222 178.713 176.600 -0.181 0.000 1.048 218 K CA 1.619 57.796 56.287 -0.185 0.000 0.929 218 K CB -0.067 32.349 32.500 -0.140 0.000 0.713 218 K HN 0.136 nan 8.250 nan 0.000 0.439 219 R N -0.060 120.309 120.500 -0.218 0.000 2.115 219 R HA -0.059 4.281 4.340 0.001 0.000 0.226 219 R C 2.210 178.376 176.300 -0.223 0.000 1.100 219 R CA 1.727 57.710 56.100 -0.196 0.000 0.980 219 R CB -0.080 30.107 30.300 -0.189 0.000 0.875 219 R HN 0.384 nan 8.270 nan 0.000 0.445 220 T N -5.010 109.352 114.554 -0.321 0.000 2.969 220 T HA 0.224 4.574 4.350 0.001 0.000 0.250 220 T C 1.423 176.007 174.700 -0.193 0.000 1.021 220 T CA 0.484 62.419 62.100 -0.275 0.000 1.003 220 T CB 1.049 69.672 68.868 -0.407 0.000 1.040 220 T HN 0.304 nan 8.240 nan 0.000 0.492 221 G N 1.688 110.366 108.800 -0.203 0.000 2.162 221 G HA2 -0.209 3.752 3.960 0.001 0.000 0.260 221 G HA3 -0.209 3.752 3.960 0.001 0.000 0.260 221 G C -0.074 174.759 174.900 -0.112 0.000 0.976 221 G CA 0.320 45.338 45.100 -0.136 0.000 0.655 221 G HN 0.660 nan 8.290 nan 0.000 0.533 222 L N 0.729 121.871 121.223 -0.136 0.000 2.305 222 L HA 0.580 4.920 4.340 0.001 0.000 0.281 222 L C 0.333 177.177 176.870 -0.043 0.000 1.085 222 L CA -0.581 54.228 54.840 -0.052 0.000 0.813 222 L CB 1.045 43.120 42.059 0.028 0.000 1.157 222 L HN 0.094 nan 8.230 nan 0.000 0.436 223 D N 0.737 121.201 120.400 0.106 0.000 2.654 223 D HA 0.263 4.903 4.640 0.001 0.000 0.255 223 D C 0.774 177.367 176.300 0.488 0.000 1.101 223 D CA -0.550 53.612 54.000 0.270 0.000 1.116 223 D CB 1.413 42.359 40.800 0.245 0.000 1.348 223 D HN 0.213 nan 8.370 nan 0.000 0.609 224 F N 0.968 121.293 119.950 0.625 0.000 2.192 224 F HA -0.141 4.386 4.527 0.001 0.000 0.301 224 F C 2.353 178.343 175.800 0.317 0.000 1.079 224 F CA 1.426 59.669 58.000 0.406 0.000 1.303 224 F CB -0.613 38.463 39.000 0.128 0.000 1.024 224 F HN 0.364 nan 8.300 nan 0.000 0.494 225 A N -0.602 122.448 122.820 0.384 0.000 2.067 225 A HA -0.135 4.185 4.320 0.001 0.000 0.219 225 A C 1.720 179.404 177.584 0.168 0.000 1.158 225 A CA 1.643 53.822 52.037 0.236 0.000 0.661 225 A CB -0.564 18.538 19.000 0.170 0.000 0.801 225 A HN 0.305 nan 8.150 nan 0.000 0.452 226 D N -1.880 118.607 120.400 0.145 0.000 2.340 226 D HA 0.068 4.708 4.640 0.001 0.000 0.220 226 D C -0.732 175.452 176.300 -0.193 0.000 1.039 226 D CA 0.461 54.435 54.000 -0.043 0.000 0.866 226 D CB 0.059 40.779 40.800 -0.132 0.000 0.913 226 D HN 0.498 nan 8.370 nan 0.000 0.523 227 Y N 1.258 121.676 120.300 0.197 0.000 2.331 227 Y HA 0.139 4.689 4.550 0.001 0.000 0.338 227 Y C 1.262 177.257 175.900 0.158 0.000 0.976 227 Y CA -0.827 57.389 58.100 0.193 0.000 1.137 227 Y CB 1.423 40.044 38.460 0.269 0.000 1.172 227 Y HN -0.236 nan 8.280 nan 0.000 0.478 228 D N 2.416 122.957 120.400 0.235 0.000 2.269 228 D HA 0.147 4.788 4.640 0.001 0.000 0.208 228 D C 0.295 176.704 176.300 0.181 0.000 0.963 228 D CA 0.865 54.965 54.000 0.168 0.000 0.864 228 D CB 0.498 41.363 40.800 0.108 0.000 0.936 228 D HN 0.527 nan 8.370 nan 0.000 0.505 229 A N -0.092 122.866 122.820 0.230 0.000 2.583 229 A HA 0.591 4.912 4.320 0.001 0.000 0.292 229 A C -1.924 175.772 177.584 0.186 0.000 1.045 229 A CA -0.662 51.487 52.037 0.186 0.000 0.672 229 A CB 0.791 19.860 19.000 0.116 0.000 1.283 229 A HN 0.041 nan 8.150 nan 0.000 0.419 230 L N 0.630 121.959 121.223 0.176 0.000 2.409 230 L HA 0.766 5.107 4.340 0.001 0.000 0.272 230 L C 0.179 177.151 176.870 0.170 0.000 0.980 230 L CA -0.649 54.262 54.840 0.120 0.000 0.826 230 L CB 2.148 44.345 42.059 0.229 0.000 1.268 230 L HN 1.011 nan 8.230 nan 0.000 0.407 231 A N 2.874 125.685 122.820 -0.016 0.000 2.317 231 A HA 0.886 5.207 4.320 0.001 0.000 0.327 231 A C -1.261 176.324 177.584 0.002 0.000 1.178 231 A CA -0.236 51.832 52.037 0.052 0.000 0.817 231 A CB 0.636 19.590 19.000 -0.078 0.000 1.189 231 A HN 0.468 nan 8.150 nan 0.000 0.489 232 F N -0.013 119.985 119.950 0.080 0.000 2.561 232 F HA 0.430 4.957 4.527 0.001 0.000 0.321 232 F C 0.440 176.323 175.800 0.137 0.000 1.065 232 F CA -0.406 57.705 58.000 0.185 0.000 0.934 232 F CB 1.741 40.888 39.000 0.245 0.000 1.215 232 F HN 0.786 nan 8.300 nan 0.000 0.471 233 H N 3.214 122.480 119.070 0.326 0.000 2.683 233 H HA 0.651 5.207 4.556 0.001 0.000 0.339 233 H C -0.867 174.679 175.328 0.364 0.000 1.081 233 H CA -0.347 55.839 56.048 0.230 0.000 1.432 233 H CB 0.597 30.485 29.762 0.210 0.000 1.462 233 H HN 0.520 nan 8.280 nan 0.000 0.557 234 I N 2.914 123.095 120.570 -0.647 0.000 2.656 234 I HA 0.345 4.515 4.170 0.001 0.000 0.292 234 I C -2.579 173.189 176.117 -0.581 0.000 1.144 234 I CA -2.410 58.585 61.300 -0.507 0.000 1.038 234 I CB 2.901 40.776 38.000 -0.208 0.000 1.244 234 I HN 0.422 nan 8.210 nan 0.000 0.420 235 P HA 0.027 nan 4.420 nan 0.000 0.224 235 P C -0.634 176.675 177.300 0.015 0.000 1.157 235 P CA 1.165 64.180 63.100 -0.142 0.000 0.799 235 P CB 0.017 31.654 31.700 -0.105 0.000 0.809 236 Y N -5.256 114.943 120.300 -0.168 0.000 2.573 236 Y HA 0.357 4.907 4.550 0.001 0.000 0.328 236 Y C 1.301 177.134 175.900 -0.111 0.000 1.170 236 Y CA -0.587 57.438 58.100 -0.126 0.000 1.078 236 Y CB -0.677 37.717 38.460 -0.109 0.000 1.341 236 Y HN -0.256 nan 8.280 nan 0.000 0.459 237 T N -1.579 113.002 114.554 0.046 0.000 2.685 237 T HA -0.304 4.046 4.350 0.001 0.000 0.268 237 T C 1.544 176.282 174.700 0.064 0.000 1.034 237 T CA 2.121 64.242 62.100 0.035 0.000 1.149 237 T CB -0.232 68.643 68.868 0.010 0.000 0.860 237 T HN 0.819 nan 8.240 nan 0.000 0.449 238 K N -0.068 120.408 120.400 0.125 0.000 2.152 238 K HA -0.144 4.177 4.320 0.001 0.000 0.206 238 K C 2.382 178.913 176.600 -0.116 0.000 1.048 238 K CA 1.636 57.972 56.287 0.082 0.000 0.933 238 K CB -0.305 32.331 32.500 0.227 0.000 0.721 238 K HN 0.354 nan 8.250 nan 0.000 0.447 239 M N 0.510 119.855 119.600 -0.425 0.000 2.086 239 M HA -0.045 4.435 4.480 0.001 0.000 0.261 239 M C 1.911 177.978 176.300 -0.387 0.000 1.067 239 M CA 2.101 57.039 55.300 -0.603 0.000 1.116 239 M CB -0.869 30.989 32.600 -1.235 0.000 1.348 239 M HN 0.214 nan 8.290 nan 0.000 0.407 240 G N -0.707 107.880 108.800 -0.355 0.000 2.422 240 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 240 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 240 G C 1.674 176.004 174.900 -0.951 0.000 1.146 240 G CA 1.099 45.917 45.100 -0.470 0.000 0.769 240 G HN 0.540 nan 8.290 nan 0.000 0.547 241 K N 0.484 120.425 120.400 -0.764 0.000 2.097 241 K HA -0.043 4.277 4.320 0.001 0.000 0.205 241 K C 2.379 178.691 176.600 -0.480 0.000 1.050 241 K CA 1.406 57.245 56.287 -0.748 0.000 0.938 241 K CB -0.170 32.148 32.500 -0.305 0.000 0.718 241 K HN 0.277 nan 8.250 nan 0.000 0.442 242 K N -0.035 120.177 120.400 -0.313 0.000 2.097 242 K HA -0.095 4.226 4.320 0.001 0.000 0.205 242 K C 1.916 178.394 176.600 -0.204 0.000 1.050 242 K CA 1.142 57.309 56.287 -0.199 0.000 0.938 242 K CB -0.112 32.320 32.500 -0.112 0.000 0.718 242 K HN 0.216 nan 8.250 nan 0.000 0.442 243 A N 1.076 123.754 122.820 -0.237 0.000 1.898 243 A HA -0.128 4.192 4.320 0.001 0.000 0.216 243 A C 1.981 179.376 177.584 -0.314 0.000 1.181 243 A CA 1.046 52.962 52.037 -0.202 0.000 0.620 243 A CB -0.490 18.384 19.000 -0.209 0.000 0.819 243 A HN 0.337 nan 8.150 nan 0.000 0.442 244 L N -0.227 120.631 121.223 -0.608 0.000 2.005 244 L HA -0.033 4.307 4.340 0.001 0.000 0.207 244 L C 2.346 178.983 176.870 -0.388 0.000 1.072 244 L CA 1.543 56.029 54.840 -0.591 0.000 0.744 244 L CB -0.720 40.805 42.059 -0.890 0.000 0.895 244 L HN 0.401 nan 8.230 nan 0.000 0.433 245 L N -0.480 120.527 121.223 -0.360 0.000 2.013 245 L HA -0.266 4.074 4.340 0.001 0.000 0.212 245 L C 2.523 179.277 176.870 -0.194 0.000 1.073 245 L CA 1.484 56.167 54.840 -0.261 0.000 0.753 245 L CB -0.828 41.106 42.059 -0.207 0.000 0.890 245 L HN 0.397 nan 8.230 nan 0.000 0.432 246 A N -1.008 121.725 122.820 -0.144 0.000 2.125 246 A HA -0.209 4.112 4.320 0.001 0.000 0.219 246 A C 2.188 179.732 177.584 -0.068 0.000 1.156 246 A CA 1.673 53.660 52.037 -0.082 0.000 0.671 246 A CB -0.228 18.746 19.000 -0.043 0.000 0.794 246 A HN 0.216 nan 8.150 nan 0.000 0.459 247 K N -0.461 119.883 120.400 -0.094 0.000 2.367 247 K HA 0.266 4.586 4.320 0.001 0.000 0.195 247 K C 1.168 177.626 176.600 -0.237 0.000 1.060 247 K CA 0.514 56.758 56.287 -0.071 0.000 1.022 247 K CB 0.007 32.544 32.500 0.063 0.000 0.894 247 K HN 0.606 nan 8.250 nan 0.000 0.540 248 I N -1.420 118.887 120.570 -0.438 0.000 3.904 248 I HA 0.170 4.341 4.170 0.001 0.000 0.333 248 I C 1.091 177.038 176.117 -0.283 0.000 1.361 248 I CA 0.218 61.162 61.300 -0.594 0.000 1.116 248 I CB 0.192 37.716 38.000 -0.792 0.000 1.028 248 I HN -0.044 nan 8.210 nan 0.000 0.398 249 S N 1.719 117.315 115.700 -0.175 0.000 2.419 249 S HA -0.231 4.240 4.470 0.001 0.000 0.235 249 S C 1.269 175.829 174.600 -0.065 0.000 1.019 249 S CA 1.513 59.649 58.200 -0.106 0.000 0.982 249 S CB -0.749 62.407 63.200 -0.074 0.000 0.789 249 S HN 0.738 nan 8.310 nan 0.000 0.490 250 D N 0.095 120.470 120.400 -0.041 0.000 2.339 250 D HA 0.117 4.758 4.640 0.001 0.000 0.217 250 D C 0.516 176.821 176.300 0.008 0.000 1.050 250 D CA -0.065 53.934 54.000 -0.002 0.000 0.856 250 D CB -0.267 40.553 40.800 0.033 0.000 0.922 250 D HN 0.268 nan 8.370 nan 0.000 0.518 251 Q N 0.967 120.751 119.800 -0.027 0.000 2.312 251 Q HA 0.239 4.579 4.340 0.001 0.000 0.236 251 Q C 0.724 176.717 176.000 -0.012 0.000 0.965 251 Q CA -0.105 55.694 55.803 -0.006 0.000 0.894 251 Q CB 0.798 29.497 28.738 -0.065 0.000 1.225 251 Q HN 0.362 nan 8.270 nan 0.000 0.478 252 T N -1.354 113.207 114.554 0.011 0.000 2.795 252 T HA 0.031 4.381 4.350 0.001 0.000 0.314 252 T C 1.126 175.820 174.700 -0.011 0.000 1.069 252 T CA -0.497 61.606 62.100 0.006 0.000 1.071 252 T CB 0.635 69.515 68.868 0.019 0.000 0.988 252 T HN 0.361 nan 8.240 nan 0.000 0.543 253 E N 1.219 121.413 120.200 -0.011 0.000 2.051 253 E HA -0.118 4.232 4.350 0.001 0.000 0.192 253 E C 2.529 179.120 176.600 -0.014 0.000 0.991 253 E CA 1.640 58.029 56.400 -0.018 0.000 0.799 253 E CB -1.103 28.588 29.700 -0.014 0.000 0.748 253 E HN 0.854 nan 8.360 nan 0.000 0.449 254 A N 1.738 124.557 122.820 -0.001 0.000 1.908 254 A HA -0.202 4.119 4.320 0.001 0.000 0.218 254 A C 2.084 179.674 177.584 0.009 0.000 1.181 254 A CA 1.438 53.479 52.037 0.006 0.000 0.627 254 A CB -0.317 18.692 19.000 0.015 0.000 0.818 254 A HN 0.084 nan 8.150 nan 0.000 0.445 255 E N -0.063 120.145 120.200 0.013 0.000 2.077 255 E HA -0.199 4.151 4.350 0.001 0.000 0.193 255 E C 2.236 178.827 176.600 -0.016 0.000 0.989 255 E CA 1.384 57.798 56.400 0.023 0.000 0.800 255 E CB -0.367 29.360 29.700 0.045 0.000 0.746 255 E HN 0.787 nan 8.360 nan 0.000 0.452 256 Q N 0.304 120.072 119.800 -0.052 0.000 2.079 256 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 256 Q C 2.185 178.145 176.000 -0.067 0.000 0.974 256 Q CA 1.123 56.866 55.803 -0.100 0.000 0.840 256 Q CB -0.096 28.576 28.738 -0.108 0.000 0.898 256 Q HN 0.322 nan 8.270 nan 0.000 0.430 257 E N 1.054 121.232 120.200 -0.037 0.000 2.077 257 E HA -0.222 4.128 4.350 0.001 0.000 0.193 257 E C 2.115 178.712 176.600 -0.005 0.000 0.989 257 E CA 0.759 57.146 56.400 -0.022 0.000 0.800 257 E CB 0.076 29.769 29.700 -0.012 0.000 0.746 257 E HN 0.155 nan 8.360 nan 0.000 0.452 258 R N 0.398 120.903 120.500 0.008 0.000 2.073 258 R HA -0.128 4.212 4.340 0.001 0.000 0.234 258 R C 2.406 178.731 176.300 0.042 0.000 1.134 258 R CA 1.572 57.691 56.100 0.031 0.000 0.952 258 R CB -0.267 30.062 30.300 0.049 0.000 0.850 258 R HN 0.222 nan 8.270 nan 0.000 0.433 259 I N 0.902 121.490 120.570 0.030 0.000 2.226 259 I HA -0.297 3.873 4.170 0.001 0.000 0.245 259 I C 2.129 178.265 176.117 0.033 0.000 1.100 259 I CA 1.175 62.499 61.300 0.040 0.000 1.374 259 I CB -0.165 37.817 38.000 -0.029 0.000 1.057 259 I HN 0.234 nan 8.210 nan 0.000 0.413 260 L N 0.288 121.505 121.223 -0.010 0.000 2.217 260 L HA -0.110 4.230 4.340 0.001 0.000 0.211 260 L C 2.770 179.679 176.870 0.064 0.000 1.107 260 L CA 0.924 55.772 54.840 0.012 0.000 0.783 260 L CB -0.604 41.432 42.059 -0.039 0.000 0.919 260 L HN 0.225 nan 8.230 nan 0.000 0.442 261 A N -0.175 122.667 122.820 0.037 0.000 1.929 261 A HA -0.128 4.192 4.320 0.001 0.000 0.216 261 A C 2.355 179.958 177.584 0.031 0.000 1.176 261 A CA 0.953 53.006 52.037 0.026 0.000 0.628 261 A CB -0.256 18.755 19.000 0.018 0.000 0.816 261 A HN 0.207 nan 8.150 nan 0.000 0.444 262 R N -1.533 119.003 120.500 0.060 0.000 2.075 262 R HA -0.124 4.216 4.340 0.001 0.000 0.232 262 R C 2.000 178.338 176.300 0.063 0.000 1.126 262 R CA 1.590 57.729 56.100 0.065 0.000 0.963 262 R CB -1.180 29.183 30.300 0.105 0.000 0.858 262 R HN 0.708 nan 8.270 nan 0.000 0.435 263 Y N 2.560 122.848 120.300 -0.020 0.000 2.165 263 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 263 Y C 2.116 177.975 175.900 -0.069 0.000 1.155 263 Y CA 1.556 59.625 58.100 -0.052 0.000 1.164 263 Y CB -0.054 38.328 38.460 -0.130 0.000 0.978 263 Y HN -0.016 nan 8.280 nan 0.000 0.513 264 E N 0.454 120.571 120.200 -0.139 0.000 2.118 264 E HA -0.222 4.129 4.350 0.001 0.000 0.195 264 E C 2.044 178.510 176.600 -0.224 0.000 0.992 264 E CA 1.619 57.895 56.400 -0.207 0.000 0.804 264 E CB -0.212 29.445 29.700 -0.073 0.000 0.741 264 E HN 0.688 nan 8.360 nan 0.000 0.458 265 E N 0.370 120.476 120.200 -0.156 0.000 2.152 265 E HA -0.102 4.249 4.350 0.001 0.000 0.192 265 E C 2.056 178.536 176.600 -0.201 0.000 0.983 265 E CA 1.191 57.502 56.400 -0.148 0.000 0.818 265 E CB 0.026 29.678 29.700 -0.081 0.000 0.758 265 E HN 0.187 nan 8.360 nan 0.000 0.467 266 S N 0.808 116.379 115.700 -0.216 0.000 2.481 266 S HA -0.089 4.382 4.470 0.001 0.000 0.231 266 S C 1.884 176.320 174.600 -0.275 0.000 0.996 266 S CA 0.682 58.759 58.200 -0.205 0.000 0.942 266 S CB -0.493 62.635 63.200 -0.121 0.000 0.768 266 S HN 0.442 nan 8.310 nan 0.000 0.520 267 I N -2.313 118.028 120.570 -0.380 0.000 3.928 267 I HA 0.397 4.567 4.170 0.001 0.000 0.335 267 I C 1.549 177.529 176.117 -0.229 0.000 1.325 267 I CA -0.304 60.797 61.300 -0.332 0.000 1.107 267 I CB -0.324 37.400 38.000 -0.460 0.000 1.014 267 I HN 0.074 nan 8.210 nan 0.000 0.400 268 I N 0.844 121.270 120.570 -0.241 0.000 2.151 268 I HA -0.306 3.865 4.170 0.001 0.000 0.243 268 I C 2.300 178.364 176.117 -0.088 0.000 1.080 268 I CA 1.910 63.095 61.300 -0.192 0.000 1.339 268 I CB -0.425 37.417 38.000 -0.262 0.000 1.039 268 I HN 0.252 nan 8.210 nan 0.000 0.409 269 Y N 0.709 120.919 120.300 -0.150 0.000 2.263 269 Y HA -0.130 4.420 4.550 0.001 0.000 0.292 269 Y C 2.945 178.700 175.900 -0.241 0.000 1.130 269 Y CA 0.652 58.629 58.100 -0.205 0.000 1.179 269 Y CB -1.136 37.138 38.460 -0.309 0.000 0.998 269 Y HN 0.110 nan 8.280 nan 0.000 0.532 270 S N -0.003 115.656 115.700 -0.069 0.000 2.383 270 S HA -0.204 4.267 4.470 0.001 0.000 0.229 270 S C 1.987 176.531 174.600 -0.095 0.000 1.030 270 S CA 1.166 59.296 58.200 -0.118 0.000 1.002 270 S CB -0.300 62.822 63.200 -0.130 0.000 0.829 270 S HN 0.435 nan 8.310 nan 0.000 0.467 271 R N 0.781 121.235 120.500 -0.076 0.000 2.193 271 R HA 0.060 4.400 4.340 0.001 0.000 0.229 271 R C 1.580 177.849 176.300 -0.051 0.000 1.110 271 R CA 0.811 56.881 56.100 -0.051 0.000 0.988 271 R CB -0.092 30.187 30.300 -0.035 0.000 0.871 271 R HN 0.341 nan 8.270 nan 0.000 0.458 272 R N -0.498 119.961 120.500 -0.069 0.000 2.432 272 R HA 0.146 4.487 4.340 0.001 0.000 0.260 272 R C 0.862 177.084 176.300 -0.130 0.000 0.935 272 R CA -0.083 55.955 56.100 -0.104 0.000 1.080 272 R CB 0.952 31.188 30.300 -0.107 0.000 1.155 272 R HN 0.006 nan 8.270 nan 0.000 0.531 273 V N -1.225 118.615 119.914 -0.125 0.000 3.161 273 V HA 0.399 4.519 4.120 0.001 0.000 0.221 273 V C 0.853 176.883 176.094 -0.106 0.000 1.296 273 V CA 0.691 62.907 62.300 -0.141 0.000 1.306 273 V CB 0.906 32.595 31.823 -0.224 0.000 1.171 273 V HN 0.509 nan 8.190 nan 0.000 0.513 274 G N 0.939 109.678 108.800 -0.101 0.000 2.409 274 G HA2 -0.122 3.838 3.960 0.001 0.000 0.421 274 G HA3 -0.122 3.838 3.960 0.001 0.000 0.421 274 G C -0.968 173.883 174.900 -0.082 0.000 1.259 274 G CA -0.122 44.934 45.100 -0.073 0.000 1.011 274 G HN 0.373 nan 8.290 nan 0.000 0.497 275 N N 0.078 118.742 118.700 -0.061 0.000 2.470 275 N HA 0.377 5.118 4.740 0.001 0.000 0.268 275 N C 0.800 176.210 175.510 -0.166 0.000 1.136 275 N CA -0.429 52.571 53.050 -0.083 0.000 0.961 275 N CB 1.099 39.572 38.487 -0.024 0.000 1.067 275 N HN 0.416 nan 8.380 nan 0.000 0.468 276 L N 5.286 126.459 121.223 -0.083 0.000 2.728 276 L HA 0.232 4.572 4.340 0.001 0.000 0.238 276 L C 0.082 177.027 176.870 0.124 0.000 1.143 276 L CA -0.064 54.753 54.840 -0.039 0.000 0.937 276 L CB -1.294 40.761 42.059 -0.007 0.000 1.225 276 L HN 0.495 nan 8.230 nan 0.000 0.507 277 Y N -0.764 119.638 120.300 0.170 0.000 2.817 277 Y HA -0.541 4.010 4.550 0.001 0.000 0.471 277 Y C 2.578 178.605 175.900 0.211 0.000 1.142 277 Y CA 1.744 59.965 58.100 0.202 0.000 2.725 277 Y CB -2.110 36.416 38.460 0.110 0.000 1.169 277 Y HN 0.313 nan 8.280 nan 0.000 0.619 278 T N -1.781 112.978 114.554 0.341 0.000 2.778 278 T HA -0.094 4.257 4.350 0.001 0.000 0.269 278 T C 1.834 176.711 174.700 0.295 0.000 1.050 278 T CA 1.981 64.220 62.100 0.233 0.000 1.137 278 T CB -1.096 67.866 68.868 0.157 0.000 0.860 278 T HN 0.844 nan 8.240 nan 0.000 0.468 279 G N 0.146 109.107 108.800 0.268 0.000 2.880 279 G HA2 0.141 4.102 3.960 0.001 0.000 0.209 279 G HA3 0.141 4.102 3.960 0.001 0.000 0.209 279 G C 1.629 176.648 174.900 0.199 0.000 1.157 279 G CA 0.434 45.691 45.100 0.262 0.000 0.779 279 G HN 0.540 nan 8.290 nan 0.000 0.539 280 S N 0.742 116.553 115.700 0.185 0.000 2.353 280 S HA -0.173 4.297 4.470 0.001 0.000 0.222 280 S C 2.176 176.785 174.600 0.015 0.000 1.035 280 S CA 1.303 59.543 58.200 0.068 0.000 1.025 280 S CB -0.348 62.856 63.200 0.006 0.000 0.902 280 S HN 0.331 nan 8.310 nan 0.000 0.440 281 L N 0.955 122.185 121.223 0.012 0.000 2.012 281 L HA -0.134 4.206 4.340 0.001 0.000 0.210 281 L C 1.940 178.617 176.870 -0.323 0.000 1.073 281 L CA 1.876 56.598 54.840 -0.197 0.000 0.748 281 L CB -0.982 40.833 42.059 -0.406 0.000 0.891 281 L HN 0.276 nan 8.230 nan 0.000 0.431 282 Y N -1.236 119.114 120.300 0.082 0.000 2.352 282 Y HA -0.113 4.437 4.550 0.001 0.000 0.292 282 Y C 2.232 178.160 175.900 0.046 0.000 1.136 282 Y CA 1.069 59.210 58.100 0.069 0.000 1.227 282 Y CB -0.592 37.916 38.460 0.080 0.000 0.991 282 Y HN 0.268 nan 8.280 nan 0.000 0.545 283 L N -0.035 121.233 121.223 0.075 0.000 2.093 283 L HA 0.026 4.367 4.340 0.001 0.000 0.208 283 L C 2.341 179.205 176.870 -0.011 0.000 1.085 283 L CA 2.044 56.859 54.840 -0.042 0.000 0.755 283 L CB -1.133 40.817 42.059 -0.182 0.000 0.904 283 L HN 0.162 nan 8.230 nan 0.000 0.435 284 G N -0.455 108.327 108.800 -0.031 0.000 2.432 284 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 284 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 284 G C 1.554 176.447 174.900 -0.012 0.000 1.135 284 G CA 0.909 45.984 45.100 -0.042 0.000 0.767 284 G HN 0.412 nan 8.290 nan 0.000 0.550 285 L N 0.742 121.975 121.223 0.017 0.000 2.027 285 L HA 0.110 4.450 4.340 0.001 0.000 0.206 285 L C 2.662 179.592 176.870 0.101 0.000 1.074 285 L CA 1.336 56.206 54.840 0.049 0.000 0.745 285 L CB -0.435 41.685 42.059 0.102 0.000 0.898 285 L HN 0.249 nan 8.230 nan 0.000 0.433 286 I N -1.170 119.498 120.570 0.163 0.000 2.163 286 I HA -0.325 3.846 4.170 0.001 0.000 0.243 286 I C 2.686 178.931 176.117 0.214 0.000 1.085 286 I CA 1.572 63.026 61.300 0.257 0.000 1.347 286 I CB -0.571 37.640 38.000 0.350 0.000 1.044 286 I HN 0.352 nan 8.210 nan 0.000 0.408 287 S N 0.803 116.549 115.700 0.078 0.000 2.370 287 S HA -0.191 4.280 4.470 0.001 0.000 0.226 287 S C 2.011 176.509 174.600 -0.169 0.000 1.033 287 S CA 1.351 59.383 58.200 -0.280 0.000 1.011 287 S CB -0.251 62.748 63.200 -0.334 0.000 0.852 287 S HN 0.231 nan 8.310 nan 0.000 0.457 288 L N 1.627 122.814 121.223 -0.060 0.000 2.017 288 L HA 0.049 4.389 4.340 0.001 0.000 0.208 288 L C 2.222 179.117 176.870 0.040 0.000 1.073 288 L CA 1.643 56.471 54.840 -0.020 0.000 0.745 288 L CB -1.009 41.050 42.059 -0.000 0.000 0.894 288 L HN 0.390 nan 8.230 nan 0.000 0.432 289 L N -1.259 120.019 121.223 0.092 0.000 2.046 289 L HA -0.198 4.142 4.340 0.001 0.000 0.208 289 L C 2.183 179.190 176.870 0.227 0.000 1.077 289 L CA 1.350 56.306 54.840 0.194 0.000 0.747 289 L CB -0.451 41.742 42.059 0.223 0.000 0.896 289 L HN 0.325 nan 8.230 nan 0.000 0.432 290 E N -0.747 119.553 120.200 0.167 0.000 2.400 290 E HA -0.012 4.338 4.350 0.001 0.000 0.195 290 E C 1.314 177.943 176.600 0.048 0.000 1.012 290 E CA 0.158 56.649 56.400 0.151 0.000 0.875 290 E CB 0.262 30.127 29.700 0.275 0.000 0.859 290 E HN 0.447 nan 8.360 nan 0.000 0.498 291 N N 0.389 119.065 118.700 -0.040 0.000 2.332 291 N HA 0.084 4.825 4.740 0.001 0.000 0.190 291 N C 0.065 175.554 175.510 -0.036 0.000 1.117 291 N CA 0.167 53.167 53.050 -0.082 0.000 0.883 291 N CB 0.773 39.129 38.487 -0.218 0.000 1.089 291 N HN -0.065 nan 8.380 nan 0.000 0.480 292 A N 1.574 124.392 122.820 -0.004 0.000 2.539 292 A HA 0.237 4.557 4.320 0.001 0.000 0.306 292 A C 1.401 179.017 177.584 0.054 0.000 1.392 292 A CA -0.201 51.848 52.037 0.021 0.000 1.060 292 A CB -0.329 18.690 19.000 0.033 0.000 1.134 292 A HN 0.267 nan 8.150 nan 0.000 0.542 293 T N -0.659 113.917 114.554 0.036 0.000 3.072 293 T HA -0.127 4.224 4.350 0.001 0.000 0.266 293 T C 1.408 176.139 174.700 0.052 0.000 1.127 293 T CA 1.742 63.867 62.100 0.041 0.000 1.107 293 T CB -0.516 68.365 68.868 0.022 0.000 0.910 293 T HN 0.793 nan 8.240 nan 0.000 0.513 294 T N -0.410 114.177 114.554 0.056 0.000 3.081 294 T HA 0.371 4.722 4.350 0.001 0.000 0.250 294 T C 0.673 175.423 174.700 0.083 0.000 1.100 294 T CA -0.462 61.675 62.100 0.060 0.000 1.038 294 T CB -0.508 68.390 68.868 0.050 0.000 0.962 294 T HN 0.382 nan 8.240 nan 0.000 0.516 295 L N 1.667 122.955 121.223 0.109 0.000 2.417 295 L HA 0.535 4.876 4.340 0.001 0.000 0.268 295 L C 0.579 177.572 176.870 0.204 0.000 1.158 295 L CA -0.288 54.634 54.840 0.137 0.000 0.819 295 L CB 1.177 43.314 42.059 0.131 0.000 1.112 295 L HN 0.201 nan 8.230 nan 0.000 0.458 296 T N 1.082 115.753 114.554 0.195 0.000 2.816 296 T HA 0.619 4.969 4.350 0.001 0.000 0.299 296 T C -0.811 174.036 174.700 0.246 0.000 1.230 296 T CA -0.332 61.913 62.100 0.241 0.000 1.007 296 T CB 1.518 70.468 68.868 0.135 0.000 1.289 296 T HN 0.684 nan 8.240 nan 0.000 0.508 297 A N 0.359 123.343 122.820 0.273 0.000 2.540 297 A HA 0.502 4.823 4.320 0.001 0.000 0.239 297 A C 1.570 179.220 177.584 0.110 0.000 1.061 297 A CA 0.980 53.143 52.037 0.210 0.000 0.758 297 A CB -1.188 17.926 19.000 0.190 0.000 0.991 297 A HN 2.126 nan 8.150 nan 0.000 0.502 298 G N 2.113 110.956 108.800 0.072 0.000 2.234 298 G HA2 -0.244 3.717 3.960 0.001 0.000 0.235 298 G HA3 -0.244 3.717 3.960 0.001 0.000 0.235 298 G C 0.240 175.158 174.900 0.030 0.000 0.997 298 G CA 0.233 45.360 45.100 0.046 0.000 0.623 298 G HN 0.930 nan 8.290 nan 0.000 0.514 299 N N 1.050 119.769 118.700 0.031 0.000 2.416 299 N HA 0.350 5.090 4.740 0.001 0.000 0.246 299 N C -0.169 175.350 175.510 0.015 0.000 1.260 299 N CA 0.128 53.194 53.050 0.027 0.000 0.897 299 N CB 0.243 38.752 38.487 0.037 0.000 1.110 299 N HN 0.172 nan 8.380 nan 0.000 0.439 300 Q N 2.030 121.848 119.800 0.029 0.000 2.290 300 Q HA 0.396 4.736 4.340 0.001 0.000 0.259 300 Q C -0.536 175.568 176.000 0.174 0.000 0.941 300 Q CA -0.318 55.514 55.803 0.050 0.000 0.912 300 Q CB 1.829 30.522 28.738 -0.075 0.000 1.244 300 Q HN 0.457 nan 8.270 nan 0.000 0.441 301 I N 1.583 122.242 120.570 0.148 0.000 2.378 301 I HA 0.405 4.575 4.170 0.001 0.000 0.291 301 I C 0.650 176.800 176.117 0.057 0.000 0.992 301 I CA -0.499 60.870 61.300 0.115 0.000 1.154 301 I CB 1.370 39.360 38.000 -0.016 0.000 1.315 301 I HN 0.492 nan 8.210 nan 0.000 0.448 302 G N 6.647 115.423 108.800 -0.041 0.000 2.348 302 G HA2 0.632 4.592 3.960 0.001 0.000 0.312 302 G HA3 0.632 4.592 3.960 0.001 0.000 0.312 302 G C -0.967 173.515 174.900 -0.696 0.000 1.126 302 G CA -0.329 44.445 45.100 -0.544 0.000 0.865 302 G HN 0.374 nan 8.290 nan 0.000 0.474 303 L N 1.955 122.474 121.223 -1.174 0.000 2.349 303 L HA 0.437 4.778 4.340 0.001 0.000 0.278 303 L C -0.794 175.594 176.870 -0.803 0.000 0.996 303 L CA -0.652 53.605 54.840 -0.972 0.000 0.825 303 L CB 1.939 43.233 42.059 -1.274 0.000 1.243 303 L HN 0.513 nan 8.230 nan 0.000 0.412 304 F N 2.999 122.642 119.950 -0.512 0.000 2.332 304 F HA 0.610 5.137 4.527 0.000 0.000 0.368 304 F C 0.184 176.008 175.800 0.039 0.000 1.110 304 F CA -0.377 57.557 58.000 -0.109 0.000 1.087 304 F CB 1.341 40.251 39.000 -0.150 0.000 1.235 304 F HN 0.420 nan 8.300 nan 0.000 0.470 305 S N 6.603 122.112 115.700 -0.319 0.000 2.457 305 S HA 0.418 4.888 4.470 0.001 0.000 0.289 305 S C -1.352 172.974 174.600 -0.456 0.000 1.163 305 S CA -0.296 57.774 58.200 -0.217 0.000 1.078 305 S CB 0.243 63.546 63.200 0.172 0.000 0.987 305 S HN 0.651 nan 8.310 nan 0.000 0.482 306 Y N 3.104 123.092 120.300 -0.520 0.000 2.429 306 Y HA 0.670 5.221 4.550 0.001 0.000 0.342 306 Y C 0.034 175.774 175.900 -0.268 0.000 1.004 306 Y CA -0.503 57.354 58.100 -0.406 0.000 1.075 306 Y CB 1.696 40.069 38.460 -0.144 0.000 1.214 306 Y HN 0.737 nan 8.280 nan 0.000 0.455 307 G N 3.331 111.590 108.800 -0.902 0.000 2.666 307 G HA2 0.450 4.411 3.960 0.001 0.000 0.303 307 G HA3 0.450 4.411 3.960 0.001 0.000 0.303 307 G C -1.229 173.126 174.900 -0.907 0.000 1.412 307 G CA -0.744 43.982 45.100 -0.623 0.000 0.979 307 G HN 0.865 nan 8.290 nan 0.000 0.507 308 S N 0.950 116.339 115.700 -0.518 0.000 2.576 308 S HA 0.615 5.086 4.470 0.001 0.000 0.272 308 S C 1.363 175.868 174.600 -0.159 0.000 1.352 308 S CA 0.675 58.755 58.200 -0.199 0.000 1.021 308 S CB 1.624 64.823 63.200 -0.001 0.000 0.887 308 S HN 2.308 nan 8.310 nan 0.000 0.542 309 G N 0.496 109.254 108.800 -0.071 0.000 2.612 309 G HA2 0.265 4.225 3.960 0.001 0.000 0.200 309 G HA3 0.265 4.225 3.960 0.001 0.000 0.200 309 G C -0.045 174.724 174.900 -0.218 0.000 1.053 309 G CA -0.093 44.918 45.100 -0.149 0.000 0.707 309 G HN 1.753 nan 8.290 nan 0.000 0.497 310 A N -0.508 122.202 122.820 -0.183 0.000 2.435 310 A HA 0.898 5.219 4.320 0.001 0.000 0.304 310 A C -1.065 176.351 177.584 -0.281 0.000 1.064 310 A CA -0.216 51.678 52.037 -0.239 0.000 0.727 310 A CB 2.436 21.357 19.000 -0.130 0.000 1.284 310 A HN 1.328 nan 8.150 nan 0.000 0.415 311 V N 0.495 120.149 119.914 -0.434 0.000 2.733 311 V HA 0.799 4.920 4.120 0.001 0.000 0.306 311 V C 0.038 175.778 176.094 -0.589 0.000 1.084 311 V CA -0.012 61.987 62.300 -0.501 0.000 0.905 311 V CB 1.593 33.018 31.823 -0.664 0.000 1.010 311 V HN 1.608 nan 8.190 nan 0.000 0.424 312 A N 3.625 126.220 122.820 -0.376 0.000 2.515 312 A HA 0.985 5.305 4.320 0.001 0.000 0.296 312 A C -0.977 176.585 177.584 -0.037 0.000 1.094 312 A CA -0.602 51.335 52.037 -0.166 0.000 0.718 312 A CB 2.221 21.322 19.000 0.168 0.000 1.307 312 A HN 0.847 nan 8.150 nan 0.000 0.408 313 E N 0.253 120.539 120.200 0.144 0.000 2.335 313 E HA 0.520 4.870 4.350 0.001 0.000 0.280 313 E C -2.214 174.669 176.600 0.472 0.000 0.918 313 E CA -0.404 56.175 56.400 0.298 0.000 0.765 313 E CB 1.581 31.479 29.700 0.329 0.000 1.218 313 E HN 0.553 nan 8.360 nan 0.000 0.425 314 F N 5.716 125.865 119.950 0.331 0.000 2.469 314 F HA 0.707 5.235 4.527 0.001 0.000 0.332 314 F C -1.406 174.581 175.800 0.313 0.000 1.103 314 F CA -0.502 57.649 58.000 0.253 0.000 0.979 314 F CB 0.812 39.853 39.000 0.069 0.000 1.137 314 F HN 0.441 nan 8.300 nan 0.000 0.463 315 F N 1.206 120.774 119.950 -0.636 0.000 2.713 315 F HA 0.763 5.291 4.527 0.001 0.000 0.311 315 F C -1.524 174.018 175.800 -0.431 0.000 1.141 315 F CA -1.079 56.732 58.000 -0.315 0.000 0.939 315 F CB 1.042 39.991 39.000 -0.084 0.000 1.325 315 F HN 0.275 nan 8.300 nan 0.000 0.453 316 T N 0.498 115.045 114.554 -0.012 0.000 2.912 316 T HA 0.816 5.166 4.350 0.001 0.000 0.288 316 T C -0.329 174.421 174.700 0.083 0.000 1.030 316 T CA -0.573 61.529 62.100 0.003 0.000 1.020 316 T CB 1.680 70.691 68.868 0.238 0.000 1.056 316 T HN 1.110 nan 8.240 nan 0.000 0.480 317 G N 0.574 109.395 108.800 0.036 0.000 2.620 317 G HA2 0.622 4.583 3.960 0.001 0.000 0.301 317 G HA3 0.622 4.583 3.960 0.001 0.000 0.301 317 G C -1.647 173.274 174.900 0.035 0.000 1.347 317 G CA -0.570 44.563 45.100 0.056 0.000 0.971 317 G HN 0.690 nan 8.290 nan 0.000 0.488 318 E N 1.349 121.566 120.200 0.029 0.000 2.171 318 E HA 0.398 4.748 4.350 0.001 0.000 0.271 318 E C -0.495 176.089 176.600 -0.026 0.000 0.916 318 E CA -0.846 55.558 56.400 0.008 0.000 0.774 318 E CB 1.207 30.920 29.700 0.022 0.000 1.128 318 E HN 0.172 nan 8.360 nan 0.000 0.403 319 L N 4.438 125.614 121.223 -0.079 0.000 2.462 319 L HA 0.118 4.458 4.340 0.001 0.000 0.272 319 L C -0.177 176.686 176.870 -0.012 0.000 1.166 319 L CA 0.180 54.909 54.840 -0.185 0.000 0.880 319 L CB 0.824 42.646 42.059 -0.395 0.000 1.142 319 L HN 0.427 nan 8.230 nan 0.000 0.473 320 V N 3.541 123.488 119.914 0.055 0.000 2.649 320 V HA 0.396 4.517 4.120 0.001 0.000 0.292 320 V C 0.815 177.064 176.094 0.258 0.000 1.055 320 V CA -1.048 61.336 62.300 0.140 0.000 1.023 320 V CB 1.342 33.238 31.823 0.121 0.000 0.992 320 V HN 0.951 nan 8.190 nan 0.000 0.480 321 A N 3.599 126.527 122.820 0.180 0.000 2.524 321 A HA 0.492 4.812 4.320 0.001 0.000 0.250 321 A C 1.465 179.151 177.584 0.170 0.000 1.078 321 A CA 0.651 52.789 52.037 0.168 0.000 0.761 321 A CB -0.692 18.370 19.000 0.104 0.000 1.012 321 A HN 2.140 nan 8.150 nan 0.000 0.500 322 G N 1.632 110.512 108.800 0.133 0.000 2.195 322 G HA2 -0.361 3.599 3.960 0.001 0.000 0.246 322 G HA3 -0.361 3.599 3.960 0.001 0.000 0.246 322 G C 0.799 175.779 174.900 0.134 0.000 0.984 322 G CA 0.963 46.119 45.100 0.093 0.000 0.633 322 G HN 1.979 nan 8.290 nan 0.000 0.525 323 Y N 0.471 120.869 120.300 0.163 0.000 2.193 323 Y HA -0.134 4.417 4.550 0.001 0.000 0.285 323 Y C 2.439 178.423 175.900 0.141 0.000 1.166 323 Y CA 2.201 60.415 58.100 0.189 0.000 1.181 323 Y CB -0.613 37.922 38.460 0.125 0.000 0.976 323 Y HN 0.420 nan 8.280 nan 0.000 0.520 324 Q N 0.698 120.027 119.800 -0.785 0.000 2.368 324 Q HA -0.159 4.182 4.340 0.001 0.000 0.210 324 Q C 0.995 176.851 176.000 -0.241 0.000 0.982 324 Q CA 1.557 57.032 55.803 -0.547 0.000 0.884 324 Q CB -0.455 27.923 28.738 -0.599 0.000 0.933 324 Q HN 0.759 nan 8.270 nan 0.000 0.460 325 N N -0.405 118.138 118.700 -0.262 0.000 2.322 325 N HA -0.004 4.737 4.740 0.001 0.000 0.194 325 N C 0.053 175.218 175.510 -0.575 0.000 1.126 325 N CA -0.019 52.803 53.050 -0.381 0.000 0.845 325 N CB 0.485 38.708 38.487 -0.440 0.000 0.976 325 N HN 0.230 nan 8.380 nan 0.000 0.475 326 H N -0.185 118.897 119.070 0.019 0.000 2.575 326 H HA 0.242 4.798 4.556 0.001 0.000 0.256 326 H C -0.006 175.362 175.328 0.067 0.000 1.162 326 H CA -0.122 55.953 56.048 0.045 0.000 0.969 326 H CB 0.780 30.583 29.762 0.068 0.000 1.796 326 H HN 0.082 nan 8.280 nan 0.000 0.607 327 L N 0.391 121.678 121.223 0.107 0.000 2.544 327 L HA 0.321 4.662 4.340 0.001 0.000 0.256 327 L C 0.833 177.716 176.870 0.021 0.000 1.097 327 L CA -0.669 54.244 54.840 0.122 0.000 0.812 327 L CB 0.863 43.016 42.059 0.156 0.000 1.440 327 L HN 0.001 nan 8.230 nan 0.000 0.496 328 Q N 0.058 119.834 119.800 -0.041 0.000 2.158 328 Q HA 0.107 4.447 4.340 0.001 0.000 0.306 328 Q C 0.709 176.511 176.000 -0.329 0.000 0.878 328 Q CA -0.142 55.476 55.803 -0.309 0.000 1.136 328 Q CB 1.098 29.429 28.738 -0.679 0.000 1.253 328 Q HN 0.534 nan 8.270 nan 0.000 0.441 329 K N 1.658 122.049 120.400 -0.015 0.000 2.052 329 K HA -0.233 4.087 4.320 0.001 0.000 0.215 329 K C 1.391 178.018 176.600 0.044 0.000 1.053 329 K CA 1.932 58.291 56.287 0.120 0.000 0.934 329 K CB 0.336 32.910 32.500 0.124 0.000 0.717 329 K HN 0.268 nan 8.250 nan 0.000 0.450 330 E N -0.618 119.567 120.200 -0.026 0.000 2.051 330 E HA -0.152 4.198 4.350 0.001 0.000 0.192 330 E C 2.085 178.642 176.600 -0.072 0.000 0.991 330 E CA 1.676 58.057 56.400 -0.031 0.000 0.799 330 E CB -0.177 29.501 29.700 -0.036 0.000 0.748 330 E HN 0.383 nan 8.360 nan 0.000 0.449 331 T N 0.275 114.733 114.554 -0.160 0.000 2.759 331 T HA -0.163 4.187 4.350 0.001 0.000 0.269 331 T C 1.603 176.196 174.700 -0.179 0.000 1.042 331 T CA 1.433 63.420 62.100 -0.188 0.000 1.140 331 T CB -0.330 68.373 68.868 -0.275 0.000 0.864 331 T HN 0.360 nan 8.240 nan 0.000 0.455 332 H N 0.100 119.040 119.070 -0.217 0.000 2.357 332 H HA 0.132 4.689 4.556 0.001 0.000 0.301 332 H C 2.260 177.464 175.328 -0.207 0.000 1.082 332 H CA 0.747 56.567 56.048 -0.380 0.000 1.342 332 H CB -0.075 29.473 29.762 -0.357 0.000 1.389 332 H HN 0.177 nan 8.280 nan 0.000 0.511 333 L N 0.240 121.497 121.223 0.057 0.000 2.093 333 L HA -0.144 4.197 4.340 0.001 0.000 0.208 333 L C 2.793 179.665 176.870 0.003 0.000 1.085 333 L CA 0.664 55.539 54.840 0.057 0.000 0.755 333 L CB -0.305 41.809 42.059 0.091 0.000 0.904 333 L HN 0.334 nan 8.230 nan 0.000 0.435 334 A N -0.239 122.570 122.820 -0.017 0.000 1.877 334 A HA -0.229 4.091 4.320 0.001 0.000 0.216 334 A C 2.167 179.725 177.584 -0.043 0.000 1.186 334 A CA 1.498 53.519 52.037 -0.026 0.000 0.620 334 A CB -0.704 18.277 19.000 -0.031 0.000 0.822 334 A HN 0.277 nan 8.150 nan 0.000 0.443 335 L N -0.275 120.905 121.223 -0.071 0.000 2.012 335 L HA -0.168 4.172 4.340 0.001 0.000 0.210 335 L C 2.442 179.251 176.870 -0.102 0.000 1.073 335 L CA 1.743 56.519 54.840 -0.107 0.000 0.748 335 L CB -0.536 41.410 42.059 -0.189 0.000 0.891 335 L HN 0.437 nan 8.230 nan 0.000 0.431 336 L N -1.307 119.869 121.223 -0.079 0.000 2.044 336 L HA -0.160 4.180 4.340 0.001 0.000 0.205 336 L C 2.101 178.916 176.870 -0.092 0.000 1.075 336 L CA 1.113 55.898 54.840 -0.091 0.000 0.747 336 L CB -0.742 41.273 42.059 -0.073 0.000 0.903 336 L HN 0.208 nan 8.230 nan 0.000 0.435 337 D N -0.012 120.356 120.400 -0.052 0.000 2.219 337 D HA -0.140 4.501 4.640 0.001 0.000 0.205 337 D C 1.457 177.755 176.300 -0.003 0.000 0.970 337 D CA 1.049 55.031 54.000 -0.030 0.000 0.851 337 D CB -0.358 40.436 40.800 -0.009 0.000 0.943 337 D HN 0.424 nan 8.370 nan 0.000 0.488 338 N N 0.021 118.713 118.700 -0.012 0.000 2.398 338 N HA 0.044 4.784 4.740 0.001 0.000 0.188 338 N C 0.162 175.672 175.510 0.001 0.000 1.122 338 N CA -0.203 52.846 53.050 -0.003 0.000 0.866 338 N CB 0.544 39.022 38.487 -0.016 0.000 0.970 338 N HN 0.018 nan 8.380 nan 0.000 0.462 339 R N 0.703 121.218 120.500 0.026 0.000 2.641 339 R HA 0.144 4.485 4.340 0.001 0.000 0.269 339 R C -0.116 176.272 176.300 0.146 0.000 1.074 339 R CA 0.310 56.448 56.100 0.064 0.000 1.133 339 R CB 0.579 30.985 30.300 0.177 0.000 1.029 339 R HN -0.059 nan 8.270 nan 0.000 0.488 340 T N 2.163 116.740 114.554 0.037 0.000 2.743 340 T HA 0.048 4.399 4.350 0.001 0.000 0.293 340 T C -0.014 174.676 174.700 -0.017 0.000 0.945 340 T CA -0.393 61.742 62.100 0.059 0.000 1.030 340 T CB 0.789 69.713 68.868 0.094 0.000 0.912 340 T HN 0.433 nan 8.240 nan 0.000 0.483 341 E N 4.035 124.121 120.200 -0.190 0.000 2.290 341 E HA 0.239 4.590 4.350 0.001 0.000 0.277 341 E C -0.642 175.797 176.600 -0.268 0.000 1.035 341 E CA -0.405 55.610 56.400 -0.641 0.000 0.873 341 E CB 0.477 29.866 29.700 -0.517 0.000 1.029 341 E HN 0.513 nan 8.360 nan 0.000 0.419 342 L N 3.203 124.272 121.223 -0.255 0.000 2.360 342 L HA 0.287 4.628 4.340 0.001 0.000 0.271 342 L C 0.626 177.458 176.870 -0.064 0.000 1.057 342 L CA -0.796 54.001 54.840 -0.072 0.000 0.803 342 L CB 1.572 43.638 42.059 0.010 0.000 1.207 342 L HN 0.602 nan 8.230 nan 0.000 0.445 343 S N 1.005 116.702 115.700 -0.006 0.000 2.645 343 S HA 0.272 4.743 4.470 0.001 0.000 0.266 343 S C 1.157 175.793 174.600 0.060 0.000 1.258 343 S CA -0.780 57.427 58.200 0.011 0.000 0.990 343 S CB 1.088 64.299 63.200 0.018 0.000 0.967 343 S HN 0.443 nan 8.310 nan 0.000 0.556 344 I N 1.071 121.684 120.570 0.071 0.000 2.361 344 I HA -0.096 4.075 4.170 0.001 0.000 0.251 344 I C 2.693 178.899 176.117 0.149 0.000 1.133 344 I CA 1.428 62.819 61.300 0.152 0.000 1.413 344 I CB -2.298 35.770 38.000 0.112 0.000 1.073 344 I HN 0.865 nan 8.210 nan 0.000 0.424 345 A N 0.710 123.574 122.820 0.073 0.000 1.873 345 A HA -0.188 4.133 4.320 0.001 0.000 0.215 345 A C 2.258 179.860 177.584 0.031 0.000 1.186 345 A CA 1.379 53.438 52.037 0.038 0.000 0.616 345 A CB -0.583 18.430 19.000 0.021 0.000 0.823 345 A HN 0.435 nan 8.150 nan 0.000 0.442 346 E N -1.460 118.766 120.200 0.042 0.000 2.085 346 E HA -0.238 4.112 4.350 0.001 0.000 0.194 346 E C 1.888 178.517 176.600 0.047 0.000 0.994 346 E CA 1.617 58.032 56.400 0.025 0.000 0.801 346 E CB -0.382 29.329 29.700 0.019 0.000 0.743 346 E HN 0.816 nan 8.360 nan 0.000 0.453 347 Y N 2.014 122.299 120.300 -0.024 0.000 2.114 347 Y HA -0.192 4.359 4.550 0.001 0.000 0.284 347 Y C 1.842 177.770 175.900 0.046 0.000 1.143 347 Y CA 1.744 59.845 58.100 0.003 0.000 1.135 347 Y CB -0.213 38.246 38.460 -0.001 0.000 0.980 347 Y HN -0.054 nan 8.280 nan 0.000 0.499 348 E N 0.296 120.285 120.200 -0.352 0.000 2.110 348 E HA -0.200 4.151 4.350 0.001 0.000 0.193 348 E C 2.348 178.836 176.600 -0.188 0.000 0.988 348 E CA 0.969 57.108 56.400 -0.434 0.000 0.804 348 E CB -0.316 29.256 29.700 -0.213 0.000 0.745 348 E HN 0.624 nan 8.360 nan 0.000 0.458 349 A N 1.268 124.029 122.820 -0.098 0.000 1.898 349 A HA -0.159 4.161 4.320 0.001 0.000 0.216 349 A C 2.104 179.663 177.584 -0.042 0.000 1.181 349 A CA 1.236 53.243 52.037 -0.050 0.000 0.620 349 A CB -0.402 18.578 19.000 -0.034 0.000 0.819 349 A HN 0.221 nan 8.150 nan 0.000 0.442 350 M N -2.072 117.497 119.600 -0.053 0.000 2.200 350 M HA -0.031 4.449 4.480 0.001 0.000 0.265 350 M C 1.916 178.211 176.300 -0.008 0.000 1.066 350 M CA 1.666 56.939 55.300 -0.045 0.000 1.127 350 M CB -0.145 32.413 32.600 -0.070 0.000 1.379 350 M HN 0.445 nan 8.290 nan 0.000 0.420 351 F N 0.737 120.571 119.950 -0.193 0.000 2.206 351 F HA 0.066 4.594 4.527 0.001 0.000 0.298 351 F C 2.144 177.891 175.800 -0.088 0.000 1.090 351 F CA 1.339 59.243 58.000 -0.160 0.000 1.323 351 F CB -0.409 38.362 39.000 -0.382 0.000 1.028 351 F HN 0.145 nan 8.300 nan 0.000 0.492 352 A N -0.369 122.571 122.820 0.199 0.000 2.014 352 A HA -0.067 4.254 4.320 0.001 0.000 0.218 352 A C 1.227 178.835 177.584 0.039 0.000 1.163 352 A CA 0.185 52.311 52.037 0.150 0.000 0.652 352 A CB -0.750 18.298 19.000 0.079 0.000 0.808 352 A HN 0.398 nan 8.150 nan 0.000 0.449 353 E N 0.695 120.893 120.200 -0.004 0.000 2.442 353 E HA 0.186 4.536 4.350 0.001 0.000 0.262 353 E C -0.652 175.919 176.600 -0.049 0.000 1.004 353 E CA 0.573 56.957 56.400 -0.027 0.000 0.928 353 E CB 0.364 30.043 29.700 -0.036 0.000 0.937 353 E HN 0.346 nan 8.360 nan 0.000 0.446 354 T N 3.006 117.534 114.554 -0.043 0.000 2.893 354 T HA 0.309 4.659 4.350 0.001 0.000 0.293 354 T C -0.773 173.896 174.700 -0.051 0.000 1.027 354 T CA -0.770 61.295 62.100 -0.058 0.000 0.988 354 T CB 1.150 69.988 68.868 -0.050 0.000 1.043 354 T HN 0.251 nan 8.240 nan 0.000 0.461 355 L N 3.020 124.208 121.223 -0.059 0.000 2.283 355 L HA 0.412 4.752 4.340 0.001 0.000 0.287 355 L C -0.363 176.479 176.870 -0.047 0.000 1.073 355 L CA -0.185 54.624 54.840 -0.051 0.000 0.822 355 L CB 0.266 42.292 42.059 -0.054 0.000 1.186 355 L HN 0.531 nan 8.230 nan 0.000 0.436 356 D N 2.992 123.368 120.400 -0.039 0.000 2.441 356 D HA 0.080 4.720 4.640 0.001 0.000 0.221 356 D C 1.024 177.303 176.300 -0.035 0.000 1.156 356 D CA 0.061 54.040 54.000 -0.035 0.000 0.896 356 D CB 1.369 42.152 40.800 -0.028 0.000 1.028 356 D HN 0.631 nan 8.370 nan 0.000 0.509 357 T N 2.152 116.685 114.554 -0.036 0.000 2.946 357 T HA -0.138 4.213 4.350 0.001 0.000 0.271 357 T C 0.899 175.581 174.700 -0.030 0.000 1.104 357 T CA 0.918 62.996 62.100 -0.036 0.000 1.114 357 T CB 0.102 68.950 68.868 -0.033 0.000 0.867 357 T HN 0.324 nan 8.240 nan 0.000 0.513 358 D N 0.283 120.667 120.400 -0.026 0.000 2.355 358 D HA 0.081 4.722 4.640 0.001 0.000 0.218 358 D C 0.170 176.457 176.300 -0.022 0.000 1.004 358 D CA 0.274 54.261 54.000 -0.021 0.000 0.880 358 D CB 0.102 40.892 40.800 -0.018 0.000 0.911 358 D HN 0.302 nan 8.370 nan 0.000 0.528 359 I N 1.665 122.221 120.570 -0.025 0.000 2.336 359 I HA 0.132 4.302 4.170 0.001 0.000 0.292 359 I C 0.140 176.240 176.117 -0.028 0.000 0.991 359 I CA -0.932 60.354 61.300 -0.024 0.000 1.227 359 I CB 1.114 39.100 38.000 -0.023 0.000 1.366 359 I HN -0.292 nan 8.210 nan 0.000 0.466 360 D N 6.997 127.382 120.400 -0.025 0.000 2.390 360 D HA 0.386 5.026 4.640 0.001 0.000 0.249 360 D C 0.289 176.572 176.300 -0.029 0.000 1.144 360 D CA 0.272 54.255 54.000 -0.029 0.000 0.880 360 D CB 0.933 41.718 40.800 -0.024 0.000 1.182 360 D HN 0.556 nan 8.370 nan 0.000 0.451 361 Q N -0.762 119.017 119.800 -0.035 0.000 2.804 361 Q HA 0.535 4.876 4.340 0.001 0.000 0.302 361 Q C -1.423 174.553 176.000 -0.040 0.000 0.885 361 Q CA -1.061 54.722 55.803 -0.033 0.000 0.759 361 Q CB 1.015 29.733 28.738 -0.033 0.000 1.465 361 Q HN 0.344 nan 8.270 nan 0.000 0.432 362 T N -0.741 113.792 114.554 -0.034 0.000 2.887 362 T HA 0.784 5.135 4.350 0.001 0.000 0.288 362 T C -0.927 173.754 174.700 -0.031 0.000 1.021 362 T CA -0.701 61.377 62.100 -0.036 0.000 1.000 362 T CB 1.241 70.092 68.868 -0.028 0.000 1.034 362 T HN 0.373 nan 8.240 nan 0.000 0.467 363 L N 1.714 122.917 121.223 -0.033 0.000 2.381 363 L HA 0.622 4.963 4.340 0.001 0.000 0.268 363 L C -0.305 176.560 176.870 -0.009 0.000 0.997 363 L CA -0.730 54.096 54.840 -0.022 0.000 0.818 363 L CB 2.107 44.149 42.059 -0.028 0.000 1.310 363 L HN 0.641 nan 8.230 nan 0.000 0.416 364 E N 2.229 122.432 120.200 0.004 0.000 2.151 364 E HA 0.568 4.918 4.350 0.001 0.000 0.275 364 E C -1.326 175.296 176.600 0.036 0.000 0.936 364 E CA -0.391 56.019 56.400 0.016 0.000 0.777 364 E CB 2.145 31.854 29.700 0.015 0.000 1.108 364 E HN 0.425 nan 8.360 nan 0.000 0.401 365 D N 1.620 122.047 120.400 0.045 0.000 2.836 365 D HA 0.079 4.719 4.640 0.001 0.000 0.215 365 D C -0.052 176.287 176.300 0.065 0.000 1.255 365 D CA -0.256 53.790 54.000 0.077 0.000 0.822 365 D CB 1.181 42.037 40.800 0.094 0.000 1.656 365 D HN 0.260 nan 8.370 nan 0.000 0.511 366 E N 1.190 121.436 120.200 0.076 0.000 2.299 366 E HA -0.009 4.341 4.350 0.001 0.000 0.193 366 E C 0.870 177.498 176.600 0.047 0.000 0.998 366 E CA -0.101 56.330 56.400 0.051 0.000 0.851 366 E CB 0.435 30.166 29.700 0.051 0.000 0.795 366 E HN 0.220 nan 8.360 nan 0.000 0.492 367 L N 2.259 123.534 121.223 0.087 0.000 2.490 367 L HA -0.002 4.338 4.340 0.001 0.000 0.274 367 L C 0.206 177.094 176.870 0.030 0.000 1.201 367 L CA 0.525 55.423 54.840 0.097 0.000 0.869 367 L CB 0.382 42.559 42.059 0.196 0.000 1.123 367 L HN -0.212 nan 8.230 nan 0.000 0.484 368 K N 4.182 124.554 120.400 -0.047 0.000 2.382 368 K HA 0.034 4.355 4.320 0.001 0.000 0.275 368 K C -0.526 175.983 176.600 -0.152 0.000 1.009 368 K CA -0.006 56.140 56.287 -0.235 0.000 0.970 368 K CB 0.153 32.406 32.500 -0.412 0.000 0.934 368 K HN 0.623 nan 8.250 nan 0.000 0.479 369 Y N -0.613 119.686 120.300 -0.001 0.000 4.729 369 Y HA -0.306 4.244 4.550 0.001 0.000 0.239 369 Y C 0.273 176.231 175.900 0.097 0.000 1.043 369 Y CA 0.832 58.933 58.100 0.002 0.000 2.045 369 Y CB -2.748 35.633 38.460 -0.131 0.000 1.599 369 Y HN 0.605 nan 8.280 nan 0.000 0.655 370 S N -0.375 115.449 115.700 0.206 0.000 2.652 370 S HA 0.692 5.163 4.470 0.001 0.000 0.270 370 S C 0.283 174.997 174.600 0.190 0.000 1.243 370 S CA -0.990 57.325 58.200 0.191 0.000 0.999 370 S CB 1.646 64.924 63.200 0.129 0.000 0.973 370 S HN 0.241 nan 8.310 nan 0.000 0.544 371 I N 2.515 123.137 120.570 0.086 0.000 2.598 371 I HA 0.022 4.193 4.170 0.001 0.000 0.284 371 I C 1.348 177.408 176.117 -0.095 0.000 1.140 371 I CA -0.109 61.109 61.300 -0.137 0.000 1.420 371 I CB 0.706 38.611 38.000 -0.159 0.000 1.387 371 I HN 0.937 nan 8.210 nan 0.000 0.553 372 S N 4.145 119.764 115.700 -0.135 0.000 2.497 372 S HA 0.543 5.013 4.470 0.001 0.000 0.221 372 S C 0.520 175.067 174.600 -0.088 0.000 1.037 372 S CA 0.139 58.292 58.200 -0.077 0.000 0.920 372 S CB 0.563 63.732 63.200 -0.051 0.000 0.800 372 S HN 0.771 nan 8.310 nan 0.000 0.505 373 A N 0.627 123.367 122.820 -0.134 0.000 2.608 373 A HA 0.694 5.015 4.320 0.001 0.000 0.292 373 A C -1.897 175.607 177.584 -0.132 0.000 1.066 373 A CA -0.694 51.278 52.037 -0.108 0.000 0.676 373 A CB 0.819 19.773 19.000 -0.078 0.000 1.277 373 A HN 0.191 nan 8.150 nan 0.000 0.413 374 I N 1.874 122.387 120.570 -0.095 0.000 2.499 374 I HA 0.445 4.616 4.170 0.001 0.000 0.288 374 I C -0.460 175.621 176.117 -0.061 0.000 1.048 374 I CA -0.344 60.904 61.300 -0.088 0.000 1.062 374 I CB 1.549 39.503 38.000 -0.078 0.000 1.238 374 I HN 0.813 nan 8.210 nan 0.000 0.426 375 N N 6.166 124.833 118.700 -0.055 0.000 2.519 375 N HA 0.189 4.929 4.740 0.001 0.000 0.286 375 N C -0.082 175.409 175.510 -0.031 0.000 1.079 375 N CA -0.173 52.854 53.050 -0.039 0.000 0.878 375 N CB 1.245 39.711 38.487 -0.035 0.000 1.375 375 N HN 0.748 nan 8.380 nan 0.000 0.514 376 N N 3.269 121.954 118.700 -0.026 0.000 2.725 376 N HA -0.277 4.463 4.740 0.001 0.000 0.251 376 N C 0.088 175.585 175.510 -0.021 0.000 1.031 376 N CA 1.161 54.199 53.050 -0.020 0.000 0.720 376 N CB -0.986 37.492 38.487 -0.016 0.000 0.930 376 N HN 0.979 nan 8.380 nan 0.000 0.543 377 T N -6.288 108.250 114.554 -0.026 0.000 8.466 377 T HA -0.247 4.104 4.350 0.001 0.000 0.319 377 T C 0.127 174.808 174.700 -0.032 0.000 2.022 377 T CA 1.374 63.458 62.100 -0.027 0.000 3.147 377 T CB -1.826 67.031 68.868 -0.017 0.000 2.153 377 T HN 0.238 nan 8.240 nan 0.000 1.109 378 V N 2.898 122.792 119.914 -0.034 0.000 2.530 378 V HA 0.476 4.597 4.120 0.001 0.000 0.282 378 V C 1.082 177.130 176.094 -0.077 0.000 1.048 378 V CA -0.515 61.763 62.300 -0.037 0.000 0.997 378 V CB 1.025 32.833 31.823 -0.024 0.000 0.987 378 V HN 0.467 nan 8.190 nan 0.000 0.477 379 R N 2.775 123.212 120.500 -0.104 0.000 2.349 379 R HA 0.570 4.910 4.340 0.001 0.000 0.299 379 R C -0.322 175.770 176.300 -0.347 0.000 1.027 379 R CA -0.271 55.672 56.100 -0.261 0.000 0.958 379 R CB 1.246 31.338 30.300 -0.347 0.000 1.047 379 R HN 0.686 nan 8.270 nan 0.000 0.468 380 S N 1.614 117.064 115.700 -0.417 0.000 2.537 380 S HA 0.490 4.960 4.470 0.001 0.000 0.301 380 S C -1.272 173.018 174.600 -0.517 0.000 1.092 380 S CA -0.616 57.403 58.200 -0.301 0.000 1.048 380 S CB 0.817 63.932 63.200 -0.141 0.000 1.053 380 S HN 0.343 nan 8.310 nan 0.000 0.501 381 Y N 1.460 121.768 120.300 0.014 0.000 2.409 381 Y HA 0.441 4.992 4.550 0.001 0.000 0.343 381 Y C 0.477 176.392 175.900 0.024 0.000 0.973 381 Y CA -1.057 57.062 58.100 0.032 0.000 1.064 381 Y CB 1.128 39.631 38.460 0.072 0.000 1.207 381 Y HN 0.552 nan 8.280 nan 0.000 0.452 382 R N 3.131 123.708 120.500 0.128 0.000 2.298 382 R HA 0.430 4.771 4.340 0.001 0.000 0.310 382 R C -1.121 175.150 176.300 -0.048 0.000 1.068 382 R CA -0.096 56.020 56.100 0.027 0.000 0.957 382 R CB 0.219 30.516 30.300 -0.004 0.000 1.003 382 R HN 1.019 nan 8.270 nan 0.000 0.454 383 N N 0.000 118.646 118.700 -0.089 0.000 1.763 383 N HA 0.000 4.740 4.740 0.001 0.000 0.220 383 N CA 0.000 52.899 53.050 -0.252 0.000 0.885 383 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667