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 2gna_1_B DATA FIRST_RESID 7 DATA SEQUENCE MLDNQTILIT GGTGSFGKCF VRKVLDTTNA KKIIVYSRDE LKQSEMAMEF DATA SEQUENCE NDPRMRFFIG DVRDLERLNY ALEGVDICIH AAALKHVPIA EYNPLECIKT DATA SEQUENCE NIMGASNVIN ACLKNAISQV IALSTDKAAN PINLYGATKL CSDKLFVSAN DATA SEQUENCE NFKGSSQTQF SVVRYGNVVG SRGSVVPFFK KLVQNKASEI PITDIRMTRF DATA SEQUENCE WITLDEGVSF VLKSLKRMHG GEIFVPKIPS MKMTDLAKAL APNTPTKIIG DATA SEQUENCE IRPGEKLHEV MIPKDESHLA LEFEDFFIIQ PTISFQTPKD YTLTKLHEKG DATA SEQUENCE QKVAPDFEYS SHNNNQWLEP DDLLKLL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.279 176.300 -0.035 0.000 1.140 7 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 7 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 8 L N 1.679 122.882 121.223 -0.033 0.000 2.858 8 L HA 0.172 4.512 4.340 -0.000 0.000 0.251 8 L C -0.196 176.659 176.870 -0.026 0.000 1.149 8 L CA -0.218 54.605 54.840 -0.029 0.000 0.955 8 L CB 0.265 42.304 42.059 -0.034 0.000 1.289 8 L HN 0.428 nan 8.230 nan 0.000 0.542 9 D N 0.813 121.197 120.400 -0.026 0.000 2.450 9 D HA -0.138 4.502 4.640 -0.000 0.000 0.247 9 D C 0.512 176.801 176.300 -0.018 0.000 1.162 9 D CA 0.256 54.243 54.000 -0.022 0.000 0.879 9 D CB 0.652 41.440 40.800 -0.020 0.000 1.163 9 D HN 0.163 nan 8.370 nan 0.000 0.472 10 N N 1.071 119.761 118.700 -0.016 0.000 2.782 10 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 10 N C -0.945 174.557 175.510 -0.013 0.000 1.101 10 N CA 0.535 53.577 53.050 -0.013 0.000 0.764 10 N CB -0.271 38.209 38.487 -0.011 0.000 1.122 10 N HN 0.575 nan 8.380 nan 0.000 0.561 11 Q N 0.448 120.240 119.800 -0.014 0.000 2.235 11 Q HA 0.375 4.715 4.340 -0.000 0.000 0.256 11 Q C -0.250 175.744 176.000 -0.009 0.000 0.951 11 Q CA 0.009 55.804 55.803 -0.013 0.000 0.890 11 Q CB 1.579 30.308 28.738 -0.014 0.000 1.279 11 Q HN 0.119 nan 8.270 nan 0.000 0.444 12 T N 2.575 117.124 114.554 -0.008 0.000 2.767 12 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 12 T C 0.198 174.900 174.700 0.005 0.000 0.973 12 T CA -0.343 61.756 62.100 -0.002 0.000 0.996 12 T CB 0.370 69.236 68.868 -0.004 0.000 0.927 12 T HN 0.308 nan 8.240 nan 0.000 0.456 13 I N 3.501 124.084 120.570 0.021 0.000 2.433 13 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 13 I C -0.693 175.454 176.117 0.049 0.000 1.001 13 I CA -0.924 60.405 61.300 0.047 0.000 1.119 13 I CB 2.006 40.069 38.000 0.105 0.000 1.289 13 I HN 0.359 nan 8.210 nan 0.000 0.438 14 L N 7.437 128.681 121.223 0.036 0.000 2.362 14 L HA 0.677 5.016 4.340 -0.000 0.000 0.275 14 L C -1.254 175.640 176.870 0.040 0.000 0.998 14 L CA -0.595 54.267 54.840 0.036 0.000 0.820 14 L CB 1.953 44.008 42.059 -0.007 0.000 1.270 14 L HN 0.631 nan 8.230 nan 0.000 0.415 15 I N 4.465 125.077 120.570 0.070 0.000 2.439 15 I HA 0.377 4.547 4.170 -0.000 0.000 0.285 15 I C -0.055 176.134 176.117 0.121 0.000 1.021 15 I CA -0.194 61.141 61.300 0.058 0.000 1.091 15 I CB 1.893 39.928 38.000 0.058 0.000 1.242 15 I HN 0.763 nan 8.210 nan 0.000 0.439 16 T N 2.629 117.260 114.554 0.128 0.000 2.907 16 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 16 T C 1.023 175.803 174.700 0.134 0.000 1.017 16 T CA 0.271 62.506 62.100 0.225 0.000 1.118 16 T CB 1.264 70.304 68.868 0.287 0.000 0.948 16 T HN 1.371 nan 8.240 nan 0.000 0.531 17 G N 1.603 110.500 108.800 0.162 0.000 2.198 17 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 17 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 17 G C 1.011 175.983 174.900 0.120 0.000 1.025 17 G CA 0.189 45.350 45.100 0.103 0.000 0.769 17 G HN 1.457 nan 8.290 nan 0.000 0.507 18 G N -0.289 108.594 108.800 0.138 0.000 2.535 18 G HA2 0.087 4.047 3.960 -0.000 0.000 0.218 18 G HA3 0.087 4.047 3.960 -0.000 0.000 0.218 18 G C 1.594 176.567 174.900 0.122 0.000 1.122 18 G CA 1.964 47.141 45.100 0.127 0.000 0.769 18 G HN 1.440 nan 8.290 nan 0.000 0.549 19 T N -2.059 112.574 114.554 0.132 0.000 3.107 19 T HA 0.433 4.783 4.350 -0.000 0.000 0.249 19 T C 1.269 176.043 174.700 0.123 0.000 1.096 19 T CA 0.214 62.392 62.100 0.129 0.000 1.012 19 T CB 0.738 69.679 68.868 0.121 0.000 0.977 19 T HN 0.232 nan 8.240 nan 0.000 0.527 20 G N 1.202 110.081 108.800 0.131 0.000 2.543 20 G HA2 0.390 4.349 3.960 -0.000 0.000 0.290 20 G HA3 0.390 4.349 3.960 -0.000 0.000 0.290 20 G C 1.152 176.150 174.900 0.162 0.000 1.310 20 G CA -0.014 45.168 45.100 0.136 0.000 1.025 20 G HN 0.249 nan 8.290 nan 0.000 0.502 21 S N -0.633 115.166 115.700 0.166 0.000 2.353 21 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 21 S C 2.123 176.846 174.600 0.205 0.000 1.035 21 S CA 2.096 60.400 58.200 0.174 0.000 1.025 21 S CB -0.621 62.681 63.200 0.170 0.000 0.902 21 S HN 0.581 nan 8.310 nan 0.000 0.440 22 F N 2.743 122.761 119.950 0.115 0.000 2.102 22 F HA 0.121 4.647 4.527 -0.000 0.000 0.298 22 F C 2.492 178.384 175.800 0.153 0.000 1.105 22 F CA 1.506 59.588 58.000 0.135 0.000 1.239 22 F CB -1.086 37.972 39.000 0.098 0.000 0.991 22 F HN 0.323 nan 8.300 nan 0.000 0.474 23 G N 0.610 109.612 108.800 0.335 0.000 2.553 23 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 23 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 23 G C 1.758 176.727 174.900 0.116 0.000 1.195 23 G CA 1.274 46.513 45.100 0.231 0.000 0.779 23 G HN 0.360 nan 8.290 nan 0.000 0.577 24 K N -0.587 119.875 120.400 0.105 0.000 2.057 24 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 24 K C 2.596 179.289 176.600 0.154 0.000 1.049 24 K CA 1.159 57.519 56.287 0.122 0.000 0.931 24 K CB -0.551 32.085 32.500 0.227 0.000 0.714 24 K HN 0.388 nan 8.250 nan 0.000 0.440 25 C N 0.694 120.035 119.300 0.068 0.000 2.429 25 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 25 C C 2.464 177.410 174.990 -0.073 0.000 1.262 25 C CA 0.394 59.414 59.018 0.003 0.000 1.733 25 C CB -1.047 26.660 27.740 -0.055 0.000 2.010 25 C HN 0.479 nan 8.230 nan 0.000 0.483 26 F N 1.141 120.891 119.950 -0.334 0.000 2.102 26 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 26 F C 2.150 177.873 175.800 -0.128 0.000 1.105 26 F CA 2.194 59.995 58.000 -0.332 0.000 1.239 26 F CB -0.522 38.203 39.000 -0.459 0.000 0.991 26 F HN 0.098 nan 8.300 nan 0.000 0.474 27 V N 0.798 120.704 119.914 -0.012 0.000 2.295 27 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 27 V C 2.543 178.626 176.094 -0.018 0.000 1.049 27 V CA 2.170 64.416 62.300 -0.090 0.000 1.024 27 V CB -0.762 30.916 31.823 -0.242 0.000 0.648 27 V HN 0.258 nan 8.190 nan 0.000 0.447 28 R N 1.384 121.984 120.500 0.167 0.000 2.091 28 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 28 R C 2.138 178.443 176.300 0.009 0.000 1.136 28 R CA 2.217 58.462 56.100 0.241 0.000 0.959 28 R CB -0.758 29.677 30.300 0.225 0.000 0.856 28 R HN 0.449 nan 8.270 nan 0.000 0.437 29 K N -0.473 119.859 120.400 -0.113 0.000 2.148 29 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 29 K C 1.779 178.230 176.600 -0.248 0.000 1.050 29 K CA 1.508 57.685 56.287 -0.184 0.000 0.942 29 K CB -0.251 32.108 32.500 -0.234 0.000 0.724 29 K HN 0.098 nan 8.250 nan 0.000 0.446 30 V N 0.951 120.643 119.914 -0.370 0.000 2.379 30 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 30 V C 2.270 178.269 176.094 -0.159 0.000 1.044 30 V CA 1.474 63.571 62.300 -0.338 0.000 1.036 30 V CB -0.385 31.166 31.823 -0.454 0.000 0.664 30 V HN 0.270 nan 8.190 nan 0.000 0.453 31 L N -0.063 121.104 121.223 -0.092 0.000 2.083 31 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 31 L C 2.205 179.058 176.870 -0.029 0.000 1.083 31 L CA 1.586 56.412 54.840 -0.023 0.000 0.752 31 L CB -0.549 41.546 42.059 0.060 0.000 0.899 31 L HN 0.369 nan 8.230 nan 0.000 0.433 32 D N -1.478 118.897 120.400 -0.041 0.000 2.249 32 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 32 D C 1.905 178.173 176.300 -0.052 0.000 0.962 32 D CA 1.572 55.548 54.000 -0.041 0.000 0.860 32 D CB 0.165 40.941 40.800 -0.040 0.000 0.955 32 D HN 0.364 nan 8.370 nan 0.000 0.505 33 T N -2.768 111.742 114.554 -0.074 0.000 3.043 33 T HA 0.174 4.524 4.350 -0.000 0.000 0.272 33 T C 0.686 175.344 174.700 -0.070 0.000 0.990 33 T CA -0.126 61.931 62.100 -0.070 0.000 0.897 33 T CB 0.240 69.060 68.868 -0.080 0.000 1.111 33 T HN 0.073 nan 8.240 nan 0.000 0.529 34 T N -0.661 113.849 114.554 -0.074 0.000 2.864 34 T HA 0.547 4.897 4.350 -0.000 0.000 0.289 34 T C -0.475 174.197 174.700 -0.047 0.000 1.082 34 T CA -0.829 61.233 62.100 -0.063 0.000 1.009 34 T CB 1.430 70.251 68.868 -0.078 0.000 1.234 34 T HN -0.075 nan 8.240 nan 0.000 0.526 35 N N 0.433 119.110 118.700 -0.038 0.000 2.320 35 N HA 0.491 5.231 4.740 -0.000 0.000 0.237 35 N C 0.205 175.699 175.510 -0.026 0.000 1.129 35 N CA -0.255 52.778 53.050 -0.028 0.000 0.854 35 N CB 0.322 38.796 38.487 -0.022 0.000 1.083 35 N HN 0.914 nan 8.380 nan 0.000 0.504 36 A N 0.811 123.612 122.820 -0.032 0.000 2.567 36 A HA -0.079 4.241 4.320 -0.000 0.000 0.240 36 A C 1.527 179.100 177.584 -0.019 0.000 1.053 36 A CA 0.284 52.306 52.037 -0.026 0.000 0.755 36 A CB 0.256 19.237 19.000 -0.032 0.000 0.978 36 A HN 0.422 nan 8.150 nan 0.000 0.507 37 K N 1.278 121.670 120.400 -0.014 0.000 2.167 37 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 37 K C 0.556 177.150 176.600 -0.010 0.000 1.052 37 K CA 1.463 57.743 56.287 -0.010 0.000 0.956 37 K CB -0.016 32.479 32.500 -0.008 0.000 0.735 37 K HN 0.666 nan 8.250 nan 0.000 0.451 38 K N 0.668 121.061 120.400 -0.012 0.000 2.561 38 K HA 0.260 4.580 4.320 -0.000 0.000 0.254 38 K C -1.763 174.826 176.600 -0.018 0.000 0.942 38 K CA -0.506 55.771 56.287 -0.016 0.000 0.818 38 K CB 1.300 33.796 32.500 -0.007 0.000 1.306 38 K HN -0.012 nan 8.250 nan 0.000 0.435 39 I N 6.127 126.671 120.570 -0.044 0.000 2.382 39 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 39 I C -0.386 175.666 176.117 -0.108 0.000 1.002 39 I CA -0.885 60.385 61.300 -0.051 0.000 1.135 39 I CB 1.462 39.422 38.000 -0.067 0.000 1.288 39 I HN 0.460 nan 8.210 nan 0.000 0.448 40 I N 6.802 127.346 120.570 -0.043 0.000 2.354 40 I HA 0.344 4.513 4.170 -0.000 0.000 0.292 40 I C -0.268 175.839 176.117 -0.017 0.000 0.989 40 I CA -0.870 60.413 61.300 -0.027 0.000 1.188 40 I CB 1.869 39.956 38.000 0.146 0.000 1.342 40 I HN 0.171 nan 8.210 nan 0.000 0.457 41 V N 6.939 126.770 119.914 -0.138 0.000 2.407 41 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 41 V C -0.906 175.310 176.094 0.204 0.000 1.037 41 V CA -0.506 61.781 62.300 -0.020 0.000 0.900 41 V CB 1.261 32.992 31.823 -0.153 0.000 0.983 41 V HN 0.516 nan 8.190 nan 0.000 0.459 42 Y N 5.483 125.852 120.300 0.116 0.000 2.376 42 Y HA 0.644 5.194 4.550 -0.000 0.000 0.326 42 Y C 0.156 176.135 175.900 0.131 0.000 0.970 42 Y CA -0.127 58.063 58.100 0.150 0.000 1.248 42 Y CB 1.302 39.820 38.460 0.096 0.000 1.117 42 Y HN 0.778 nan 8.280 nan 0.000 0.476 43 S N 3.834 119.471 115.700 -0.105 0.000 2.672 43 S HA 0.543 5.012 4.470 -0.000 0.000 0.271 43 S C -0.104 174.422 174.600 -0.124 0.000 1.171 43 S CA -1.130 57.038 58.200 -0.054 0.000 0.817 43 S CB 2.014 65.254 63.200 0.065 0.000 1.150 43 S HN 0.674 nan 8.310 nan 0.000 0.478 44 R N -0.178 120.290 120.500 -0.053 0.000 2.189 44 R HA 0.288 4.627 4.340 -0.000 0.000 0.203 44 R C -0.466 175.826 176.300 -0.013 0.000 1.012 44 R CA 0.318 56.391 56.100 -0.045 0.000 1.015 44 R CB -0.193 30.096 30.300 -0.018 0.000 0.938 44 R HN 0.615 nan 8.270 nan 0.000 0.472 45 D N 1.795 122.198 120.400 0.005 0.000 2.325 45 D HA -0.031 4.609 4.640 -0.000 0.000 0.251 45 D C 0.838 177.139 176.300 0.002 0.000 1.196 45 D CA -0.139 53.866 54.000 0.008 0.000 0.866 45 D CB 0.997 41.807 40.800 0.017 0.000 1.101 45 D HN 0.269 nan 8.370 nan 0.000 0.476 46 E N 4.406 124.603 120.200 -0.006 0.000 2.150 46 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 46 E C 1.753 178.333 176.600 -0.034 0.000 0.985 46 E CA 0.216 56.604 56.400 -0.019 0.000 0.814 46 E CB -0.048 29.643 29.700 -0.015 0.000 0.752 46 E HN 0.391 nan 8.360 nan 0.000 0.466 47 L N 1.644 122.856 121.223 -0.019 0.000 1.976 47 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 47 L C 2.107 178.963 176.870 -0.024 0.000 1.071 47 L CA 2.071 56.899 54.840 -0.019 0.000 0.746 47 L CB -0.571 41.486 42.059 -0.004 0.000 0.890 47 L HN 0.122 nan 8.230 nan 0.000 0.432 48 K N -0.598 119.798 120.400 -0.006 0.000 2.097 48 K HA -0.207 4.112 4.320 -0.000 0.000 0.206 48 K C 2.043 178.625 176.600 -0.031 0.000 1.049 48 K CA 1.446 57.737 56.287 0.006 0.000 0.933 48 K CB -0.057 32.465 32.500 0.038 0.000 0.717 48 K HN 0.528 nan 8.250 nan 0.000 0.442 49 Q N 0.135 119.894 119.800 -0.067 0.000 2.123 49 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 49 Q C 2.246 177.984 176.000 -0.436 0.000 0.966 49 Q CA 1.620 57.296 55.803 -0.211 0.000 0.845 49 Q CB 0.136 28.822 28.738 -0.088 0.000 0.907 49 Q HN 0.352 nan 8.270 nan 0.000 0.439 50 S N 0.450 116.001 115.700 -0.249 0.000 2.387 50 S HA -0.127 4.342 4.470 -0.000 0.000 0.226 50 S C 1.604 176.095 174.600 -0.181 0.000 1.026 50 S CA 0.876 58.938 58.200 -0.230 0.000 0.972 50 S CB -0.190 62.936 63.200 -0.124 0.000 0.814 50 S HN 0.320 nan 8.310 nan 0.000 0.477 51 E N 0.866 121.000 120.200 -0.111 0.000 2.107 51 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 51 E C 2.009 178.603 176.600 -0.011 0.000 0.982 51 E CA 1.100 57.474 56.400 -0.044 0.000 0.809 51 E CB -0.253 29.443 29.700 -0.007 0.000 0.756 51 E HN 0.608 nan 8.360 nan 0.000 0.459 52 M N 0.452 120.028 119.600 -0.040 0.000 2.394 52 M HA -0.017 4.462 4.480 -0.000 0.000 0.264 52 M C 2.051 178.402 176.300 0.085 0.000 1.073 52 M CA 0.980 56.344 55.300 0.106 0.000 1.111 52 M CB 0.151 32.819 32.600 0.114 0.000 1.401 52 M HN 0.084 nan 8.290 nan 0.000 0.448 53 A N 0.481 123.119 122.820 -0.303 0.000 1.930 53 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 53 A C 1.995 179.588 177.584 0.015 0.000 1.176 53 A CA 1.226 53.112 52.037 -0.251 0.000 0.632 53 A CB -0.477 18.204 19.000 -0.533 0.000 0.819 53 A HN 0.577 nan 8.150 nan 0.000 0.445 54 M N -0.019 119.570 119.600 -0.019 0.000 2.132 54 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 54 M C 2.123 178.446 176.300 0.040 0.000 1.065 54 M CA 1.886 57.192 55.300 0.010 0.000 1.122 54 M CB -0.433 32.160 32.600 -0.013 0.000 1.365 54 M HN 0.711 nan 8.290 nan 0.000 0.411 55 E N -0.106 120.138 120.200 0.074 0.000 2.216 55 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 55 E C -0.014 176.546 176.600 -0.066 0.000 0.988 55 E CA 0.707 57.112 56.400 0.008 0.000 0.834 55 E CB -0.054 29.659 29.700 0.022 0.000 0.772 55 E HN 0.378 nan 8.360 nan 0.000 0.479 56 F N 2.341 122.327 119.950 0.061 0.000 2.366 56 F HA 0.256 4.783 4.527 -0.001 0.000 0.328 56 F C 0.118 175.975 175.800 0.094 0.000 1.180 56 F CA -0.977 57.078 58.000 0.091 0.000 1.232 56 F CB 0.682 39.780 39.000 0.164 0.000 1.513 56 F HN -0.057 nan 8.300 nan 0.000 0.540 57 N N 2.813 121.606 118.700 0.156 0.000 2.807 57 N HA -0.009 4.731 4.740 -0.000 0.000 0.259 57 N C -1.252 174.324 175.510 0.110 0.000 1.149 57 N CA 0.392 53.513 53.050 0.119 0.000 1.042 57 N CB 0.047 38.567 38.487 0.057 0.000 1.367 57 N HN 0.399 nan 8.380 nan 0.000 0.516 58 D N 2.340 122.830 120.400 0.150 0.000 2.896 58 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 58 D C -1.927 174.428 176.300 0.092 0.000 1.188 58 D CA -1.707 52.360 54.000 0.111 0.000 0.879 58 D CB 2.470 43.350 40.800 0.133 0.000 1.553 58 D HN 0.115 nan 8.370 nan 0.000 0.515 59 P HA -0.044 nan 4.420 nan 0.000 0.219 59 P C 1.050 178.366 177.300 0.027 0.000 1.146 59 P CA 0.764 63.889 63.100 0.040 0.000 0.808 59 P CB 0.306 32.022 31.700 0.027 0.000 0.779 60 R N -1.749 118.766 120.500 0.025 0.000 2.280 60 R HA 0.080 4.420 4.340 -0.000 0.000 0.207 60 R C 0.801 177.086 176.300 -0.025 0.000 1.043 60 R CA 0.620 56.721 56.100 0.003 0.000 1.006 60 R CB -0.484 29.819 30.300 0.005 0.000 0.885 60 R HN 0.303 nan 8.270 nan 0.000 0.467 61 M N 0.665 120.254 119.600 -0.019 0.000 2.291 61 M HA 0.302 4.781 4.480 -0.000 0.000 0.324 61 M C 0.084 176.296 176.300 -0.147 0.000 1.148 61 M CA -0.333 54.894 55.300 -0.122 0.000 1.104 61 M CB 1.236 33.806 32.600 -0.050 0.000 1.483 61 M HN -0.130 nan 8.290 nan 0.000 0.467 62 R N 1.013 121.304 120.500 -0.347 0.000 2.522 62 R HA 0.491 4.831 4.340 -0.000 0.000 0.273 62 R C -2.187 173.824 176.300 -0.481 0.000 1.133 62 R CA -0.323 55.614 56.100 -0.273 0.000 0.969 62 R CB 1.409 31.595 30.300 -0.189 0.000 1.235 62 R HN 0.522 nan 8.270 nan 0.000 0.433 63 F N 4.535 124.391 119.950 -0.156 0.000 2.411 63 F HA 0.490 5.017 4.527 0.000 0.000 0.352 63 F C -0.544 175.152 175.800 -0.173 0.000 1.123 63 F CA -0.498 57.446 58.000 -0.094 0.000 1.044 63 F CB 1.187 40.154 39.000 -0.055 0.000 1.135 63 F HN 0.304 nan 8.300 nan 0.000 0.461 64 F N 4.244 124.288 119.950 0.157 0.000 2.444 64 F HA 0.458 4.985 4.527 0.000 0.000 0.342 64 F C -0.114 175.687 175.800 0.002 0.000 1.121 64 F CA -0.985 57.086 58.000 0.118 0.000 0.997 64 F CB 1.137 40.248 39.000 0.185 0.000 1.130 64 F HN 0.147 nan 8.300 nan 0.000 0.454 65 I N 3.284 123.965 120.570 0.185 0.000 2.352 65 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 65 I C 0.454 176.506 176.117 -0.108 0.000 1.036 65 I CA 0.039 61.347 61.300 0.013 0.000 1.336 65 I CB 0.443 38.465 38.000 0.037 0.000 1.407 65 I HN 0.662 nan 8.210 nan 0.000 0.497 66 G N 5.571 114.131 108.800 -0.399 0.000 2.547 66 G HA2 0.282 4.241 3.960 -0.000 0.000 0.291 66 G HA3 0.282 4.241 3.960 -0.000 0.000 0.291 66 G C -2.080 172.543 174.900 -0.463 0.000 1.471 66 G CA -0.470 44.331 45.100 -0.498 0.000 0.798 66 G HN 0.437 nan 8.290 nan 0.000 0.504 67 D N -0.143 120.230 120.400 -0.045 0.000 2.350 67 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 67 D C 1.657 178.158 176.300 0.336 0.000 1.036 67 D CA -0.349 53.717 54.000 0.110 0.000 0.848 67 D CB 2.338 43.183 40.800 0.074 0.000 1.307 67 D HN 0.501 nan 8.370 nan 0.000 0.469 68 V N 2.215 122.334 119.914 0.343 0.000 3.305 68 V HA 0.029 4.149 4.120 -0.000 0.000 0.269 68 V C 1.735 177.914 176.094 0.141 0.000 1.157 68 V CA 0.827 63.292 62.300 0.275 0.000 1.157 68 V CB -0.636 31.351 31.823 0.273 0.000 0.772 68 V HN 0.428 nan 8.190 nan 0.000 0.498 69 R N 0.607 121.180 120.500 0.122 0.000 2.299 69 R HA 0.122 4.461 4.340 -0.000 0.000 0.197 69 R C 0.556 176.889 176.300 0.056 0.000 0.971 69 R CA 0.523 56.664 56.100 0.069 0.000 1.030 69 R CB -0.019 30.316 30.300 0.058 0.000 0.932 69 R HN 0.470 nan 8.270 nan 0.000 0.477 70 D N 1.070 121.521 120.400 0.086 0.000 2.467 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 70 D C 0.760 177.095 176.300 0.058 0.000 1.103 70 D CA -0.251 53.792 54.000 0.072 0.000 0.886 70 D CB 1.237 42.095 40.800 0.097 0.000 1.025 70 D HN -0.075 nan 8.370 nan 0.000 0.514 71 L N 4.334 125.566 121.223 0.016 0.000 2.083 71 L HA -0.080 4.259 4.340 -0.000 0.000 0.209 71 L C 1.911 178.779 176.870 -0.003 0.000 1.083 71 L CA 1.877 56.710 54.840 -0.013 0.000 0.752 71 L CB -0.386 41.653 42.059 -0.033 0.000 0.899 71 L HN 0.501 nan 8.230 nan 0.000 0.433 72 E N -0.818 119.389 120.200 0.011 0.000 2.051 72 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 72 E C 2.319 178.948 176.600 0.047 0.000 0.991 72 E CA 0.917 57.327 56.400 0.016 0.000 0.799 72 E CB -0.069 29.633 29.700 0.004 0.000 0.748 72 E HN 0.306 nan 8.360 nan 0.000 0.449 73 R N 0.759 121.305 120.500 0.076 0.000 2.091 73 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 73 R C 2.304 178.695 176.300 0.152 0.000 1.136 73 R CA 1.322 57.512 56.100 0.149 0.000 0.959 73 R CB -0.716 29.707 30.300 0.205 0.000 0.856 73 R HN 0.263 nan 8.270 nan 0.000 0.437 74 L N -0.049 121.200 121.223 0.044 0.000 2.046 74 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 74 L C 2.008 178.800 176.870 -0.130 0.000 1.077 74 L CA 1.881 56.620 54.840 -0.169 0.000 0.747 74 L CB -0.504 41.424 42.059 -0.218 0.000 0.896 74 L HN 0.370 nan 8.230 nan 0.000 0.432 75 N N -1.266 117.405 118.700 -0.048 0.000 2.137 75 N HA -0.289 4.451 4.740 -0.000 0.000 0.190 75 N C 1.798 177.307 175.510 -0.002 0.000 1.017 75 N CA 1.482 54.514 53.050 -0.029 0.000 0.859 75 N CB -0.150 38.340 38.487 0.004 0.000 1.002 75 N HN 0.266 nan 8.380 nan 0.000 0.428 76 Y N 1.119 121.356 120.300 -0.106 0.000 2.206 76 Y HA 0.038 4.588 4.550 -0.000 0.000 0.292 76 Y C 2.243 178.000 175.900 -0.238 0.000 1.123 76 Y CA 1.199 59.232 58.100 -0.111 0.000 1.142 76 Y CB -0.476 37.948 38.460 -0.059 0.000 1.006 76 Y HN 0.014 nan 8.280 nan 0.000 0.518 77 A N 0.064 122.678 122.820 -0.344 0.000 1.972 77 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 77 A C 2.036 179.310 177.584 -0.518 0.000 1.169 77 A CA 1.628 53.197 52.037 -0.781 0.000 0.635 77 A CB -1.070 17.591 19.000 -0.565 0.000 0.810 77 A HN 0.523 nan 8.150 nan 0.000 0.446 78 L N 0.081 121.108 121.223 -0.326 0.000 2.599 78 L HA 0.043 4.382 4.340 -0.000 0.000 0.230 78 L C 0.934 177.705 176.870 -0.165 0.000 1.141 78 L CA -0.220 54.489 54.840 -0.218 0.000 0.877 78 L CB -0.056 41.896 42.059 -0.179 0.000 1.009 78 L HN 0.346 nan 8.230 nan 0.000 0.447 79 E N 1.155 121.237 120.200 -0.196 0.000 2.417 79 E HA 0.030 4.379 4.350 -0.000 0.000 0.261 79 E C 1.006 177.545 176.600 -0.102 0.000 1.000 79 E CA 0.885 57.203 56.400 -0.137 0.000 0.919 79 E CB 0.722 30.323 29.700 -0.166 0.000 0.955 79 E HN 0.350 nan 8.360 nan 0.000 0.455 80 G N 3.260 112.022 108.800 -0.064 0.000 2.148 80 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 80 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 80 G C 0.177 175.054 174.900 -0.039 0.000 0.981 80 G CA 0.290 45.364 45.100 -0.043 0.000 0.670 80 G HN 0.462 nan 8.290 nan 0.000 0.528 81 V N 0.831 120.714 119.914 -0.052 0.000 2.567 81 V HA 0.371 4.491 4.120 -0.000 0.000 0.289 81 V C 0.967 177.034 176.094 -0.045 0.000 1.049 81 V CA 0.105 62.378 62.300 -0.045 0.000 0.969 81 V CB 1.653 33.439 31.823 -0.061 0.000 0.995 81 V HN 0.253 nan 8.190 nan 0.000 0.471 82 D N 2.741 123.119 120.400 -0.037 0.000 2.323 82 D HA 0.266 4.906 4.640 -0.000 0.000 0.218 82 D C 0.260 176.528 176.300 -0.054 0.000 0.973 82 D CA 1.019 54.994 54.000 -0.042 0.000 0.890 82 D CB 1.071 41.853 40.800 -0.031 0.000 1.011 82 D HN 0.370 nan 8.370 nan 0.000 0.499 83 I N 0.435 120.982 120.570 -0.040 0.000 2.582 83 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 83 I C -0.937 175.160 176.117 -0.033 0.000 1.066 83 I CA -0.760 60.515 61.300 -0.042 0.000 1.053 83 I CB 3.234 41.228 38.000 -0.011 0.000 1.241 83 I HN -0.067 nan 8.210 nan 0.000 0.421 84 C N 7.601 126.868 119.300 -0.055 0.000 2.396 84 C HA 0.650 5.110 4.460 -0.000 0.000 0.321 84 C C -0.853 174.103 174.990 -0.058 0.000 1.233 84 C CA -0.399 58.594 59.018 -0.043 0.000 1.440 84 C CB 0.492 28.208 27.740 -0.039 0.000 2.110 84 C HN 0.558 nan 8.230 nan 0.000 0.473 85 I N 5.760 126.284 120.570 -0.078 0.000 2.355 85 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 85 I C -0.140 175.925 176.117 -0.088 0.000 0.999 85 I CA -0.105 61.093 61.300 -0.169 0.000 1.163 85 I CB 0.911 38.681 38.000 -0.383 0.000 1.316 85 I HN 0.782 nan 8.210 nan 0.000 0.454 86 H N 6.139 125.077 119.070 -0.219 0.000 2.685 86 H HA 0.629 5.185 4.556 -0.000 0.000 0.286 86 H C 0.143 175.339 175.328 -0.221 0.000 1.102 86 H CA -0.311 55.642 56.048 -0.158 0.000 1.254 86 H CB 1.138 30.833 29.762 -0.111 0.000 1.397 86 H HN 0.675 nan 8.280 nan 0.000 0.473 87 A N 3.972 126.550 122.820 -0.404 0.000 2.508 87 A HA 0.550 4.870 4.320 -0.000 0.000 0.250 87 A C 0.837 178.234 177.584 -0.311 0.000 1.208 87 A CA 0.234 52.027 52.037 -0.407 0.000 0.960 87 A CB -0.034 18.795 19.000 -0.285 0.000 1.099 87 A HN 0.730 nan 8.150 nan 0.000 0.542 88 A N 0.455 123.061 122.820 -0.358 0.000 2.440 88 A HA 0.692 5.012 4.320 -0.000 0.000 0.251 88 A C 0.414 177.906 177.584 -0.154 0.000 1.089 88 A CA 0.673 52.625 52.037 -0.141 0.000 0.779 88 A CB -0.052 18.976 19.000 0.046 0.000 1.022 88 A HN 1.920 nan 8.150 nan 0.000 0.492 89 A N 1.546 124.348 122.820 -0.029 0.000 2.522 89 A HA 0.579 4.899 4.320 -0.000 0.000 0.291 89 A C -1.536 176.076 177.584 0.048 0.000 1.039 89 A CA -0.592 51.460 52.037 0.025 0.000 0.643 89 A CB 0.299 19.316 19.000 0.028 0.000 1.310 89 A HN 0.914 nan 8.150 nan 0.000 0.436 90 L N 1.267 122.539 121.223 0.082 0.000 2.318 90 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 90 L C 0.972 177.838 176.870 -0.006 0.000 1.008 90 L CA -0.347 54.522 54.840 0.047 0.000 0.846 90 L CB 1.586 43.686 42.059 0.068 0.000 1.220 90 L HN 0.980 nan 8.230 nan 0.000 0.423 91 K N 0.787 121.077 120.400 -0.183 0.000 2.374 91 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 91 K C 0.692 176.899 176.600 -0.655 0.000 1.040 91 K CA -0.371 55.494 56.287 -0.703 0.000 1.085 91 K CB 0.413 32.622 32.500 -0.485 0.000 0.873 91 K HN 0.378 nan 8.250 nan 0.000 0.539 92 H N 2.436 121.300 119.070 -0.344 0.000 3.160 92 H HA 0.069 4.625 4.556 -0.000 0.000 0.257 92 H C 1.113 176.324 175.328 -0.194 0.000 1.140 92 H CA -0.041 55.869 56.048 -0.230 0.000 1.492 92 H CB 0.749 30.440 29.762 -0.117 0.000 1.529 92 H HN -0.068 nan 8.280 nan 0.000 0.490 93 V N 7.939 127.744 119.914 -0.181 0.000 2.250 93 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 93 V C -0.638 175.508 176.094 0.088 0.000 1.060 93 V CA 2.040 64.316 62.300 -0.040 0.000 1.030 93 V CB -1.205 30.578 31.823 -0.065 0.000 0.643 93 V HN 0.596 nan 8.190 nan 0.000 0.445 94 P HA -0.107 nan 4.420 nan 0.000 0.215 94 P C 1.864 179.324 177.300 0.267 0.000 1.157 94 P CA 1.483 64.717 63.100 0.222 0.000 0.863 94 P CB -0.067 31.815 31.700 0.303 0.000 0.787 95 I N -0.948 119.803 120.570 0.301 0.000 2.454 95 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 95 I C 2.129 178.319 176.117 0.123 0.000 1.156 95 I CA 1.208 62.578 61.300 0.116 0.000 1.433 95 I CB -0.512 37.393 38.000 -0.159 0.000 1.082 95 I HN -0.072 nan 8.210 nan 0.000 0.432 96 A N 0.086 122.974 122.820 0.114 0.000 1.968 96 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 96 A C 2.187 179.799 177.584 0.047 0.000 1.169 96 A CA 1.037 53.126 52.037 0.087 0.000 0.638 96 A CB -0.226 18.842 19.000 0.114 0.000 0.812 96 A HN 0.292 nan 8.150 nan 0.000 0.446 97 E N -0.954 119.245 120.200 -0.002 0.000 2.152 97 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 97 E C 1.368 177.849 176.600 -0.199 0.000 0.983 97 E CA 1.077 57.397 56.400 -0.133 0.000 0.818 97 E CB -0.290 29.263 29.700 -0.246 0.000 0.758 97 E HN 0.810 nan 8.360 nan 0.000 0.467 98 Y N 0.613 120.924 120.300 0.018 0.000 2.448 98 Y HA 0.110 4.660 4.550 -0.000 0.000 0.289 98 Y C 0.977 176.879 175.900 0.003 0.000 1.114 98 Y CA 0.518 58.622 58.100 0.007 0.000 1.235 98 Y CB 0.429 38.887 38.460 -0.003 0.000 1.045 98 Y HN -0.049 nan 8.280 nan 0.000 0.554 99 N N 1.185 119.967 118.700 0.137 0.000 2.735 99 N HA 0.134 4.874 4.740 -0.000 0.000 0.312 99 N C -2.288 173.257 175.510 0.058 0.000 1.843 99 N CA -0.841 52.260 53.050 0.084 0.000 0.945 99 N CB 0.699 39.226 38.487 0.067 0.000 1.299 99 N HN 0.176 nan 8.380 nan 0.000 0.489 100 P HA -0.169 nan 4.420 nan 0.000 0.216 100 P C 1.622 178.940 177.300 0.030 0.000 1.153 100 P CA 0.632 63.750 63.100 0.029 0.000 0.858 100 P CB 0.610 32.316 31.700 0.010 0.000 0.789 101 L N 0.111 121.350 121.223 0.027 0.000 2.141 101 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 101 L C 2.331 179.218 176.870 0.029 0.000 1.094 101 L CA 1.834 56.688 54.840 0.023 0.000 0.763 101 L CB -1.227 40.842 42.059 0.018 0.000 0.908 101 L HN -0.184 nan 8.230 nan 0.000 0.437 102 E N -1.204 119.017 120.200 0.035 0.000 2.072 102 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 102 E C 2.351 178.980 176.600 0.049 0.000 0.985 102 E CA 1.405 57.828 56.400 0.038 0.000 0.801 102 E CB -0.927 28.795 29.700 0.037 0.000 0.750 102 E HN 0.603 nan 8.360 nan 0.000 0.452 103 C N 0.707 120.042 119.300 0.058 0.000 2.429 103 C HA -0.080 4.379 4.460 -0.000 0.000 0.277 103 C C 2.767 177.798 174.990 0.069 0.000 1.262 103 C CA 0.326 59.392 59.018 0.081 0.000 1.733 103 C CB -1.110 26.691 27.740 0.101 0.000 2.010 103 C HN 0.321 nan 8.230 nan 0.000 0.483 104 I N 0.626 121.224 120.570 0.046 0.000 2.226 104 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 104 I C 2.633 178.767 176.117 0.028 0.000 1.100 104 I CA 1.658 62.976 61.300 0.029 0.000 1.374 104 I CB -0.407 37.602 38.000 0.014 0.000 1.057 104 I HN 0.362 nan 8.210 nan 0.000 0.413 105 K N 0.006 120.425 120.400 0.031 0.000 2.026 105 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 105 K C 2.129 178.758 176.600 0.047 0.000 1.048 105 K CA 1.968 58.273 56.287 0.030 0.000 0.929 105 K CB -0.327 32.191 32.500 0.030 0.000 0.713 105 K HN 0.280 nan 8.250 nan 0.000 0.439 106 T N 1.205 115.797 114.554 0.064 0.000 2.770 106 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 106 T C 1.541 176.310 174.700 0.114 0.000 1.039 106 T CA 1.332 63.486 62.100 0.089 0.000 1.142 106 T CB -0.179 68.741 68.868 0.088 0.000 0.868 106 T HN 0.173 nan 8.240 nan 0.000 0.435 107 N N 0.817 119.579 118.700 0.103 0.000 2.207 107 N HA 0.156 4.895 4.740 -0.000 0.000 0.182 107 N C 1.841 177.411 175.510 0.099 0.000 1.020 107 N CA 0.789 53.909 53.050 0.117 0.000 0.858 107 N CB -0.182 38.360 38.487 0.091 0.000 0.991 107 N HN 0.386 nan 8.380 nan 0.000 0.427 108 I N 0.015 120.612 120.570 0.045 0.000 2.364 108 I HA -0.031 4.139 4.170 -0.000 0.000 0.241 108 I C 1.733 177.834 176.117 -0.027 0.000 1.082 108 I CA 0.597 61.898 61.300 0.002 0.000 1.401 108 I CB -0.155 37.835 38.000 -0.017 0.000 1.126 108 I HN -0.046 nan 8.210 nan 0.000 0.429 109 M N 1.048 120.638 119.600 -0.016 0.000 2.213 109 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 109 M C 2.346 178.624 176.300 -0.037 0.000 1.062 109 M CA 1.572 56.851 55.300 -0.036 0.000 1.105 109 M CB -1.897 30.692 32.600 -0.017 0.000 1.385 109 M HN 0.340 nan 8.290 nan 0.000 0.417 110 G N -0.086 108.725 108.800 0.019 0.000 2.422 110 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.218 110 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.218 110 G C 1.694 176.564 174.900 -0.049 0.000 1.146 110 G CA 1.139 46.269 45.100 0.050 0.000 0.769 110 G HN 0.538 nan 8.290 nan 0.000 0.547 111 A N 0.664 123.450 122.820 -0.056 0.000 1.873 111 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 111 A C 2.641 179.939 177.584 -0.476 0.000 1.186 111 A CA 2.277 54.162 52.037 -0.253 0.000 0.616 111 A CB -0.914 18.017 19.000 -0.116 0.000 0.823 111 A HN 0.432 nan 8.150 nan 0.000 0.442 112 S N 0.167 115.669 115.700 -0.330 0.000 2.370 112 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 112 S C 1.925 176.359 174.600 -0.278 0.000 1.033 112 S CA 1.763 59.768 58.200 -0.324 0.000 1.011 112 S CB -0.592 62.479 63.200 -0.215 0.000 0.852 112 S HN 0.647 nan 8.310 nan 0.000 0.457 113 N N 1.010 119.589 118.700 -0.201 0.000 2.142 113 N HA -0.024 4.715 4.740 -0.000 0.000 0.186 113 N C 1.840 177.239 175.510 -0.185 0.000 1.023 113 N CA 1.294 54.249 53.050 -0.158 0.000 0.852 113 N CB -0.973 37.459 38.487 -0.093 0.000 0.998 113 N HN 0.270 nan 8.380 nan 0.000 0.424 114 V N 2.089 121.869 119.914 -0.223 0.000 2.287 114 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 114 V C 2.315 178.317 176.094 -0.153 0.000 1.053 114 V CA 1.273 63.447 62.300 -0.210 0.000 1.027 114 V CB -0.437 31.203 31.823 -0.305 0.000 0.646 114 V HN 0.218 nan 8.190 nan 0.000 0.447 115 I N 0.295 120.700 120.570 -0.276 0.000 2.163 115 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 115 I C 2.581 178.587 176.117 -0.185 0.000 1.085 115 I CA 1.951 63.085 61.300 -0.276 0.000 1.347 115 I CB -0.601 36.989 38.000 -0.683 0.000 1.044 115 I HN 0.436 nan 8.210 nan 0.000 0.408 116 N N 1.528 120.088 118.700 -0.233 0.000 2.043 116 N HA -0.217 4.523 4.740 -0.000 0.000 0.193 116 N C 1.894 177.320 175.510 -0.139 0.000 1.037 116 N CA 2.173 55.101 53.050 -0.203 0.000 0.851 116 N CB -0.086 38.293 38.487 -0.181 0.000 1.027 116 N HN 0.353 nan 8.380 nan 0.000 0.422 117 A N 0.371 123.120 122.820 -0.119 0.000 1.978 117 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 117 A C 2.848 180.389 177.584 -0.071 0.000 1.170 117 A CA 1.399 53.377 52.037 -0.099 0.000 0.636 117 A CB -0.947 17.977 19.000 -0.126 0.000 0.810 117 A HN 0.597 nan 8.150 nan 0.000 0.448 118 C N -1.073 118.208 119.300 -0.030 0.000 2.466 118 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 118 C C 2.612 177.615 174.990 0.021 0.000 1.288 118 C CA 0.793 59.816 59.018 0.007 0.000 1.722 118 C CB -1.364 26.433 27.740 0.094 0.000 2.017 118 C HN 0.638 nan 8.230 nan 0.000 0.488 119 L N 0.972 122.215 121.223 0.035 0.000 2.046 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 119 L C 2.688 179.554 176.870 -0.006 0.000 1.077 119 L CA 1.668 56.504 54.840 -0.007 0.000 0.747 119 L CB -0.700 41.182 42.059 -0.295 0.000 0.896 119 L HN 0.389 nan 8.230 nan 0.000 0.432 120 K N 0.157 120.527 120.400 -0.050 0.000 2.097 120 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 120 K C 1.510 178.109 176.600 -0.002 0.000 1.049 120 K CA 1.402 57.677 56.287 -0.020 0.000 0.933 120 K CB 0.034 32.511 32.500 -0.040 0.000 0.717 120 K HN 0.298 nan 8.250 nan 0.000 0.442 121 N N 0.425 119.113 118.700 -0.020 0.000 2.398 121 N HA 0.032 4.772 4.740 -0.000 0.000 0.188 121 N C -0.295 175.206 175.510 -0.016 0.000 1.122 121 N CA 0.823 53.858 53.050 -0.025 0.000 0.866 121 N CB 0.708 39.163 38.487 -0.054 0.000 0.970 121 N HN 0.314 nan 8.380 nan 0.000 0.462 122 A N 0.620 123.443 122.820 0.005 0.000 2.667 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.298 122 A C 0.173 177.742 177.584 -0.026 0.000 1.483 122 A CA 0.172 52.216 52.037 0.012 0.000 0.738 122 A CB -2.353 16.658 19.000 0.019 0.000 1.067 122 A HN 0.178 nan 8.150 nan 0.000 0.451 123 I N 0.367 120.904 120.570 -0.055 0.000 2.754 123 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 123 I C 1.735 177.780 176.117 -0.121 0.000 1.166 123 I CA 1.211 62.456 61.300 -0.092 0.000 1.417 123 I CB 1.218 39.148 38.000 -0.118 0.000 1.382 123 I HN 0.399 nan 8.210 nan 0.000 0.588 124 S N 3.063 118.696 115.700 -0.111 0.000 2.371 124 S HA 0.095 4.565 4.470 -0.000 0.000 0.221 124 S C 0.247 174.746 174.600 -0.169 0.000 1.036 124 S CA 0.578 58.709 58.200 -0.114 0.000 0.965 124 S CB 0.010 63.164 63.200 -0.077 0.000 0.845 124 S HN 0.655 nan 8.310 nan 0.000 0.475 125 Q N 0.313 120.009 119.800 -0.174 0.000 2.359 125 Q HA 0.674 5.014 4.340 -0.000 0.000 0.274 125 Q C -1.710 174.160 176.000 -0.216 0.000 1.074 125 Q CA -0.545 55.139 55.803 -0.197 0.000 0.810 125 Q CB 2.781 31.447 28.738 -0.119 0.000 1.342 125 Q HN 0.031 nan 8.270 nan 0.000 0.427 126 V N 2.698 122.457 119.914 -0.257 0.000 2.686 126 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 126 V C -0.834 175.206 176.094 -0.089 0.000 1.065 126 V CA -0.565 61.637 62.300 -0.164 0.000 0.894 126 V CB 2.122 33.850 31.823 -0.157 0.000 1.004 126 V HN 0.682 nan 8.190 nan 0.000 0.424 127 I N 3.408 123.907 120.570 -0.119 0.000 2.478 127 I HA 0.723 4.893 4.170 -0.000 0.000 0.287 127 I C 0.060 175.996 176.117 -0.301 0.000 1.042 127 I CA -0.582 60.614 61.300 -0.174 0.000 1.067 127 I CB 2.035 39.951 38.000 -0.140 0.000 1.233 127 I HN 0.733 nan 8.210 nan 0.000 0.431 128 A N 7.534 130.057 122.820 -0.494 0.000 2.305 128 A HA 0.739 5.059 4.320 -0.000 0.000 0.322 128 A C -0.618 176.703 177.584 -0.437 0.000 1.187 128 A CA -0.534 51.142 52.037 -0.601 0.000 0.825 128 A CB 0.851 19.045 19.000 -1.345 0.000 1.164 128 A HN 0.699 nan 8.150 nan 0.000 0.498 129 L N 2.509 123.470 121.223 -0.436 0.000 2.281 129 L HA 0.327 4.667 4.340 -0.000 0.000 0.285 129 L C 0.922 177.576 176.870 -0.359 0.000 1.074 129 L CA -0.105 54.458 54.840 -0.461 0.000 0.817 129 L CB 1.212 42.902 42.059 -0.616 0.000 1.168 129 L HN 0.838 nan 8.230 nan 0.000 0.434 130 S N 2.388 117.889 115.700 -0.332 0.000 2.677 130 S HA 0.632 5.101 4.470 -0.000 0.000 0.290 130 S C -0.281 174.147 174.600 -0.287 0.000 1.124 130 S CA -0.312 57.734 58.200 -0.256 0.000 1.017 130 S CB 2.014 65.098 63.200 -0.192 0.000 1.215 130 S HN 0.661 nan 8.310 nan 0.000 0.524 131 T N -0.660 113.759 114.554 -0.225 0.000 2.868 131 T HA 0.326 4.676 4.350 -0.000 0.000 0.306 131 T C -0.189 174.422 174.700 -0.147 0.000 1.224 131 T CA -0.223 61.770 62.100 -0.178 0.000 1.012 131 T CB 1.175 69.997 68.868 -0.076 0.000 1.221 131 T HN 0.722 nan 8.240 nan 0.000 0.499 132 D N 1.958 122.291 120.400 -0.111 0.000 2.310 132 D HA -0.050 4.590 4.640 -0.000 0.000 0.212 132 D C 1.165 177.420 176.300 -0.075 0.000 0.965 132 D CA 0.725 54.667 54.000 -0.097 0.000 0.879 132 D CB 0.066 40.819 40.800 -0.078 0.000 0.921 132 D HN 0.580 nan 8.370 nan 0.000 0.510 133 K N 0.084 120.444 120.400 -0.067 0.000 2.486 133 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 133 K C 1.739 178.262 176.600 -0.128 0.000 1.033 133 K CA 0.619 56.870 56.287 -0.061 0.000 1.004 133 K CB 0.201 32.719 32.500 0.030 0.000 0.798 133 K HN 0.169 nan 8.250 nan 0.000 0.495 134 A N 0.965 123.689 122.820 -0.161 0.000 2.238 134 A HA 0.263 4.583 4.320 -0.000 0.000 0.210 134 A C 0.852 178.367 177.584 -0.116 0.000 1.179 134 A CA 0.013 51.949 52.037 -0.169 0.000 0.827 134 A CB 0.185 19.071 19.000 -0.191 0.000 0.856 134 A HN 0.199 nan 8.150 nan 0.000 0.488 135 A N 0.624 123.386 122.820 -0.097 0.000 2.309 135 A HA 0.481 4.801 4.320 -0.000 0.000 0.290 135 A C 0.292 177.835 177.584 -0.069 0.000 1.206 135 A CA -0.581 51.408 52.037 -0.080 0.000 0.850 135 A CB -0.201 18.753 19.000 -0.077 0.000 1.118 135 A HN 0.395 nan 8.150 nan 0.000 0.523 136 N N 0.916 119.578 118.700 -0.062 0.000 2.699 136 N HA -0.115 4.624 4.740 -0.000 0.000 0.256 136 N C -2.326 173.150 175.510 -0.056 0.000 0.993 136 N CA 1.134 54.152 53.050 -0.054 0.000 0.759 136 N CB -1.315 37.143 38.487 -0.049 0.000 0.906 136 N HN 0.618 nan 8.380 nan 0.000 0.541 137 P HA 0.032 nan 4.420 nan 0.000 0.268 137 P C 0.900 178.169 177.300 -0.051 0.000 1.208 137 P CA 0.050 63.111 63.100 -0.064 0.000 0.777 137 P CB 0.580 32.229 31.700 -0.085 0.000 0.875 138 I N -1.868 118.675 120.570 -0.045 0.000 4.592 138 I HA 0.249 4.419 4.170 -0.000 0.000 0.329 138 I C 0.114 176.212 176.117 -0.032 0.000 1.309 138 I CA -0.304 60.973 61.300 -0.039 0.000 1.243 138 I CB -0.725 37.250 38.000 -0.040 0.000 1.241 138 I HN 0.159 nan 8.210 nan 0.000 0.434 139 N N 0.854 119.540 118.700 -0.022 0.000 2.430 139 N HA 0.388 5.128 4.740 -0.000 0.000 0.298 139 N C 0.575 176.086 175.510 0.003 0.000 1.130 139 N CA -0.879 52.169 53.050 -0.004 0.000 0.894 139 N CB 1.508 40.010 38.487 0.024 0.000 1.209 139 N HN 0.046 nan 8.380 nan 0.000 0.503 140 L N 0.881 122.113 121.223 0.015 0.000 2.012 140 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 140 L C 1.946 178.842 176.870 0.044 0.000 1.073 140 L CA 1.731 56.582 54.840 0.018 0.000 0.748 140 L CB -1.051 41.021 42.059 0.022 0.000 0.891 140 L HN 0.788 nan 8.230 nan 0.000 0.431 141 Y N 0.379 120.665 120.300 -0.024 0.000 2.069 141 Y HA -0.220 4.329 4.550 -0.000 0.000 0.278 141 Y C 2.248 178.129 175.900 -0.031 0.000 1.175 141 Y CA 2.009 60.097 58.100 -0.021 0.000 1.134 141 Y CB -1.137 37.311 38.460 -0.020 0.000 0.965 141 Y HN 0.198 nan 8.280 nan 0.000 0.498 142 G N -0.219 108.410 108.800 -0.285 0.000 2.422 142 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 142 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 142 G C 1.836 176.579 174.900 -0.263 0.000 1.146 142 G CA 1.173 46.045 45.100 -0.381 0.000 0.769 142 G HN 0.693 nan 8.290 nan 0.000 0.547 143 A N 0.842 123.571 122.820 -0.151 0.000 1.902 143 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 143 A C 2.670 180.187 177.584 -0.112 0.000 1.181 143 A CA 2.809 54.781 52.037 -0.107 0.000 0.623 143 A CB -1.165 17.796 19.000 -0.065 0.000 0.818 143 A HN 0.578 nan 8.150 nan 0.000 0.443 144 T N -2.340 112.143 114.554 -0.118 0.000 2.821 144 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 144 T C 1.810 176.442 174.700 -0.114 0.000 1.046 144 T CA 1.492 63.541 62.100 -0.086 0.000 1.139 144 T CB -0.224 68.623 68.868 -0.034 0.000 0.871 144 T HN 0.306 nan 8.240 nan 0.000 0.454 145 K N 0.837 121.099 120.400 -0.230 0.000 2.097 145 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 145 K C 2.244 178.765 176.600 -0.132 0.000 1.050 145 K CA 0.700 56.858 56.287 -0.215 0.000 0.938 145 K CB -0.885 31.375 32.500 -0.400 0.000 0.718 145 K HN 0.359 nan 8.250 nan 0.000 0.442 146 L N 1.249 122.389 121.223 -0.139 0.000 2.046 146 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 146 L C 2.119 178.955 176.870 -0.057 0.000 1.077 146 L CA 1.655 56.439 54.840 -0.093 0.000 0.747 146 L CB -0.786 41.217 42.059 -0.093 0.000 0.896 146 L HN 0.087 nan 8.230 nan 0.000 0.432 147 C N -1.332 117.934 119.300 -0.056 0.000 2.429 147 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 147 C C 3.161 178.137 174.990 -0.022 0.000 1.262 147 C CA 1.100 60.092 59.018 -0.043 0.000 1.733 147 C CB -1.023 26.689 27.740 -0.047 0.000 2.010 147 C HN 0.749 nan 8.230 nan 0.000 0.483 148 S N 0.971 116.675 115.700 0.008 0.000 2.351 148 S HA -0.206 4.264 4.470 -0.000 0.000 0.220 148 S C 1.523 176.246 174.600 0.206 0.000 1.035 148 S CA 2.190 60.453 58.200 0.106 0.000 1.031 148 S CB -0.500 62.797 63.200 0.161 0.000 0.928 148 S HN 0.553 nan 8.310 nan 0.000 0.433 149 D N 1.165 121.640 120.400 0.125 0.000 2.133 149 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 149 D C 2.135 178.495 176.300 0.101 0.000 0.997 149 D CA 1.041 55.108 54.000 0.112 0.000 0.840 149 D CB -0.272 40.529 40.800 0.002 0.000 0.947 149 D HN 0.338 nan 8.370 nan 0.000 0.452 150 K N 0.388 120.807 120.400 0.032 0.000 2.057 150 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 150 K C 2.447 179.036 176.600 -0.018 0.000 1.049 150 K CA 0.371 56.660 56.287 0.003 0.000 0.931 150 K CB -0.654 31.831 32.500 -0.025 0.000 0.714 150 K HN 0.269 nan 8.250 nan 0.000 0.440 151 L N -0.426 120.755 121.223 -0.070 0.000 2.017 151 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 151 L C 2.463 179.165 176.870 -0.280 0.000 1.073 151 L CA 1.285 55.998 54.840 -0.211 0.000 0.745 151 L CB -0.512 41.348 42.059 -0.332 0.000 0.894 151 L HN 0.000 nan 8.230 nan 0.000 0.432 152 F N -0.644 119.210 119.950 -0.160 0.000 2.102 152 F HA -0.220 4.306 4.527 -0.000 0.000 0.298 152 F C 2.419 178.161 175.800 -0.098 0.000 1.105 152 F CA 1.397 59.290 58.000 -0.177 0.000 1.239 152 F CB -0.808 38.162 39.000 -0.050 0.000 0.991 152 F HN -0.229 nan 8.300 nan 0.000 0.474 153 V N -1.226 118.789 119.914 0.167 0.000 2.343 153 V HA -0.301 3.818 4.120 -0.000 0.000 0.247 153 V C 2.495 178.719 176.094 0.216 0.000 1.051 153 V CA 2.093 64.503 62.300 0.183 0.000 1.036 153 V CB -0.905 31.002 31.823 0.140 0.000 0.654 153 V HN 0.414 nan 8.190 nan 0.000 0.451 154 S N -0.064 115.700 115.700 0.106 0.000 2.402 154 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 154 S C 2.064 176.682 174.600 0.030 0.000 1.021 154 S CA 1.247 59.513 58.200 0.110 0.000 0.974 154 S CB -0.328 62.873 63.200 0.002 0.000 0.800 154 S HN 0.614 nan 8.310 nan 0.000 0.484 155 A N 1.866 124.572 122.820 -0.190 0.000 2.131 155 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 155 A C 1.780 179.311 177.584 -0.089 0.000 1.158 155 A CA 1.305 53.104 52.037 -0.397 0.000 0.665 155 A CB -0.627 17.622 19.000 -1.252 0.000 0.795 155 A HN 0.672 nan 8.150 nan 0.000 0.460 156 N N 0.356 119.066 118.700 0.016 0.000 2.571 156 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 156 N C 0.627 176.092 175.510 -0.075 0.000 1.154 156 N CA 0.335 53.346 53.050 -0.066 0.000 0.907 156 N CB -0.162 38.011 38.487 -0.524 0.000 0.977 156 N HN 0.384 nan 8.380 nan 0.000 0.449 157 N N 0.245 119.026 118.700 0.134 0.000 2.461 157 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 157 N C -0.253 175.373 175.510 0.194 0.000 1.134 157 N CA -0.028 53.152 53.050 0.216 0.000 0.878 157 N CB -0.019 38.622 38.487 0.256 0.000 0.972 157 N HN 0.120 nan 8.380 nan 0.000 0.456 158 F N 1.165 121.136 119.950 0.035 0.000 2.375 158 F HA 0.258 4.785 4.527 -0.000 0.000 0.333 158 F C 0.566 176.386 175.800 0.034 0.000 1.104 158 F CA -0.083 57.937 58.000 0.033 0.000 1.149 158 F CB 0.811 39.836 39.000 0.041 0.000 1.190 158 F HN -0.228 nan 8.300 nan 0.000 0.533 159 K N 3.840 123.860 120.400 -0.633 0.000 3.307 159 K HA 0.221 4.541 4.320 -0.000 0.000 0.188 159 K C 0.595 176.854 176.600 -0.568 0.000 1.063 159 K CA -0.134 55.903 56.287 -0.415 0.000 0.949 159 K CB 0.732 33.109 32.500 -0.205 0.000 0.707 159 K HN 0.829 nan 8.250 nan 0.000 0.441 160 G N 1.365 109.556 108.800 -1.015 0.000 2.830 160 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.172 160 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.172 160 G C 1.242 176.033 174.900 -0.181 0.000 1.782 160 G CA 0.829 45.593 45.100 -0.561 0.000 0.900 160 G HN 0.314 nan 8.290 nan 0.000 0.389 161 S N 0.017 115.703 115.700 -0.023 0.000 2.500 161 S HA 0.025 4.495 4.470 -0.000 0.000 0.210 161 S C 1.226 175.824 174.600 -0.003 0.000 1.101 161 S CA 1.228 59.432 58.200 0.008 0.000 1.272 161 S CB -0.826 62.406 63.200 0.054 0.000 1.071 161 S HN 0.359 nan 8.310 nan 0.000 0.397 162 S N 1.408 117.124 115.700 0.027 0.000 2.578 162 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 162 S C -0.428 174.188 174.600 0.025 0.000 1.195 162 S CA -0.513 57.694 58.200 0.012 0.000 1.050 162 S CB 1.378 64.582 63.200 0.006 0.000 1.012 162 S HN 0.537 nan 8.310 nan 0.000 0.511 163 Q N 2.249 122.050 119.800 0.001 0.000 2.381 163 Q HA 0.176 4.516 4.340 -0.000 0.000 0.243 163 Q C -0.610 175.386 176.000 -0.006 0.000 1.154 163 Q CA 0.275 56.083 55.803 0.008 0.000 0.899 163 Q CB -0.331 28.399 28.738 -0.013 0.000 1.396 163 Q HN 0.558 nan 8.270 nan 0.000 0.485 164 T N 4.447 119.014 114.554 0.023 0.000 2.832 164 T HA 0.196 4.545 4.350 -0.000 0.000 0.296 164 T C -0.297 174.274 174.700 -0.215 0.000 0.968 164 T CA -0.278 61.741 62.100 -0.134 0.000 1.107 164 T CB 0.593 69.367 68.868 -0.157 0.000 0.916 164 T HN 0.529 nan 8.240 nan 0.000 0.517 165 Q N 2.088 121.698 119.800 -0.316 0.000 2.271 165 Q HA 0.502 4.841 4.340 -0.000 0.000 0.258 165 Q C -1.135 174.641 176.000 -0.373 0.000 0.936 165 Q CA -0.415 55.263 55.803 -0.208 0.000 0.909 165 Q CB 1.258 29.940 28.738 -0.093 0.000 1.253 165 Q HN 0.568 nan 8.270 nan 0.000 0.440 166 F N 0.538 120.506 119.950 0.030 0.000 2.493 166 F HA 0.498 5.024 4.527 -0.000 0.000 0.329 166 F C 0.220 176.051 175.800 0.052 0.000 1.126 166 F CA -0.475 57.572 58.000 0.079 0.000 0.937 166 F CB 2.032 41.134 39.000 0.170 0.000 1.146 166 F HN 0.379 nan 8.300 nan 0.000 0.442 167 S N 1.208 117.007 115.700 0.164 0.000 2.704 167 S HA 0.848 5.318 4.470 -0.000 0.000 0.296 167 S C -1.229 173.356 174.600 -0.025 0.000 1.138 167 S CA -0.798 57.444 58.200 0.070 0.000 0.875 167 S CB 2.485 65.760 63.200 0.125 0.000 1.151 167 S HN 0.251 nan 8.310 nan 0.000 0.500 168 V N 1.435 121.314 119.914 -0.059 0.000 2.709 168 V HA 0.585 4.704 4.120 -0.000 0.000 0.308 168 V C -1.045 175.043 176.094 -0.010 0.000 1.062 168 V CA -0.630 61.608 62.300 -0.102 0.000 0.901 168 V CB 1.930 33.692 31.823 -0.101 0.000 1.003 168 V HN 0.628 nan 8.190 nan 0.000 0.425 169 V N 4.949 124.837 119.914 -0.044 0.000 2.378 169 V HA 0.553 4.672 4.120 -0.000 0.000 0.288 169 V C -0.022 176.043 176.094 -0.048 0.000 1.016 169 V CA -0.568 61.773 62.300 0.067 0.000 0.840 169 V CB 1.606 33.451 31.823 0.037 0.000 0.994 169 V HN 0.858 nan 8.190 nan 0.000 0.431 170 R N 5.223 125.764 120.500 0.069 0.000 2.437 170 R HA 0.700 5.039 4.340 -0.000 0.000 0.310 170 R C -1.717 174.596 176.300 0.021 0.000 0.955 170 R CA -0.379 55.672 56.100 -0.080 0.000 0.851 170 R CB 1.655 31.921 30.300 -0.057 0.000 1.161 170 R HN 0.749 nan 8.270 nan 0.000 0.446 171 Y N 0.176 120.452 120.300 -0.041 0.000 2.677 171 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 171 Y C -0.398 175.431 175.900 -0.119 0.000 1.196 171 Y CA -0.988 57.041 58.100 -0.118 0.000 1.059 171 Y CB 0.454 38.875 38.460 -0.065 0.000 1.315 171 Y HN 0.603 nan 8.280 nan 0.000 0.455 172 G N 0.264 109.117 108.800 0.089 0.000 2.531 172 G HA2 0.246 4.206 3.960 -0.000 0.000 0.253 172 G HA3 0.246 4.206 3.960 -0.000 0.000 0.253 172 G C -0.772 174.156 174.900 0.047 0.000 1.439 172 G CA -1.324 43.785 45.100 0.016 0.000 1.056 172 G HN 0.854 nan 8.290 nan 0.000 0.555 173 N N -1.132 117.478 118.700 -0.149 0.000 2.151 173 N HA 0.039 4.778 4.740 -0.000 0.000 0.265 173 N C -0.607 174.891 175.510 -0.021 0.000 1.254 173 N CA -0.054 52.871 53.050 -0.208 0.000 0.823 173 N CB 0.673 38.774 38.487 -0.643 0.000 1.061 173 N HN 0.067 nan 8.380 nan 0.000 0.472 174 V N 3.514 123.540 119.914 0.187 0.000 2.370 174 V HA 0.107 4.227 4.120 -0.000 0.000 0.279 174 V C 0.527 176.893 176.094 0.453 0.000 1.029 174 V CA -0.787 61.699 62.300 0.310 0.000 0.870 174 V CB 1.579 33.564 31.823 0.269 0.000 0.984 174 V HN 0.372 nan 8.190 nan 0.000 0.451 175 V N 5.296 125.520 119.914 0.517 0.000 2.752 175 V HA 0.167 4.287 4.120 -0.000 0.000 0.306 175 V C 1.777 177.966 176.094 0.158 0.000 1.099 175 V CA 1.717 64.177 62.300 0.266 0.000 1.240 175 V CB -0.121 31.729 31.823 0.045 0.000 0.887 175 V HN 1.296 nan 8.190 nan 0.000 0.499 176 G N 3.563 112.417 108.800 0.089 0.000 2.343 176 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.264 176 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.264 176 G C 0.712 175.697 174.900 0.142 0.000 0.989 176 G CA 0.776 45.934 45.100 0.098 0.000 0.627 176 G HN 1.376 nan 8.290 nan 0.000 0.549 177 S N 0.191 115.990 115.700 0.166 0.000 3.305 177 S HA -0.144 4.326 4.470 -0.000 0.000 0.397 177 S C 1.112 175.796 174.600 0.141 0.000 1.171 177 S CA 0.895 59.188 58.200 0.155 0.000 0.935 177 S CB 0.078 63.373 63.200 0.158 0.000 0.642 177 S HN 0.878 nan 8.310 nan 0.000 0.479 178 R N 3.669 124.252 120.500 0.138 0.000 3.588 178 R HA 0.058 4.398 4.340 -0.000 0.000 0.321 178 R C 1.076 177.457 176.300 0.135 0.000 0.664 178 R CA 1.138 57.329 56.100 0.152 0.000 1.038 178 R CB -1.489 28.890 30.300 0.133 0.000 0.907 178 R HN 1.138 nan 8.270 nan 0.000 0.358 179 G N 2.803 111.726 108.800 0.206 0.000 2.452 179 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.275 179 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.275 179 G C -0.251 174.509 174.900 -0.233 0.000 1.131 179 G CA 0.096 45.156 45.100 -0.067 0.000 1.031 179 G HN 0.826 nan 8.290 nan 0.000 0.511 180 S N -1.911 113.757 115.700 -0.052 0.000 2.874 180 S HA 0.776 5.246 4.470 -0.000 0.000 0.318 180 S C 1.327 175.924 174.600 -0.005 0.000 1.109 180 S CA 0.305 58.480 58.200 -0.042 0.000 0.878 180 S CB 1.737 64.980 63.200 0.073 0.000 1.307 180 S HN 1.462 nan 8.310 nan 0.000 0.592 181 V N 1.079 120.982 119.914 -0.018 0.000 2.215 181 V HA -0.164 3.955 4.120 -0.000 0.000 0.246 181 V C 2.183 178.197 176.094 -0.134 0.000 1.047 181 V CA 2.640 64.832 62.300 -0.179 0.000 0.999 181 V CB -1.201 30.495 31.823 -0.213 0.000 0.635 181 V HN 0.731 nan 8.190 nan 0.000 0.450 182 V N 2.253 122.121 119.914 -0.077 0.000 2.222 182 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 182 V C 0.452 176.639 176.094 0.155 0.000 1.060 182 V CA 3.143 65.439 62.300 -0.006 0.000 1.027 182 V CB -2.641 29.125 31.823 -0.095 0.000 0.644 182 V HN 0.633 nan 8.190 nan 0.000 0.448 183 P HA -0.208 nan 4.420 nan 0.000 0.205 183 P C 1.614 179.097 177.300 0.305 0.000 1.181 183 P CA 1.878 65.118 63.100 0.232 0.000 0.933 183 P CB -0.370 31.506 31.700 0.293 0.000 0.775 184 F N -2.026 118.004 119.950 0.133 0.000 2.323 184 F HA -0.142 4.385 4.527 -0.000 0.000 0.301 184 F C 2.379 178.327 175.800 0.246 0.000 1.060 184 F CA 0.901 58.997 58.000 0.159 0.000 1.398 184 F CB -1.405 37.687 39.000 0.153 0.000 1.075 184 F HN -0.160 nan 8.300 nan 0.000 0.540 185 F N 0.412 120.479 119.950 0.194 0.000 2.367 185 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 185 F C 2.112 177.948 175.800 0.060 0.000 1.094 185 F CA 0.981 59.048 58.000 0.112 0.000 1.409 185 F CB -0.523 38.530 39.000 0.089 0.000 1.064 185 F HN -0.132 nan 8.300 nan 0.000 0.528 186 K N 0.001 120.526 120.400 0.209 0.000 2.148 186 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 186 K C 1.919 178.534 176.600 0.025 0.000 1.050 186 K CA 1.013 57.352 56.287 0.087 0.000 0.942 186 K CB -0.100 32.441 32.500 0.068 0.000 0.724 186 K HN 0.182 nan 8.250 nan 0.000 0.446 187 K N 0.855 121.264 120.400 0.015 0.000 2.211 187 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 187 K C 2.000 178.582 176.600 -0.031 0.000 1.047 187 K CA 0.952 57.218 56.287 -0.035 0.000 0.935 187 K CB -0.109 32.339 32.500 -0.086 0.000 0.728 187 K HN 0.108 nan 8.250 nan 0.000 0.452 188 L N 0.270 121.474 121.223 -0.032 0.000 1.961 188 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 188 L C 2.132 178.954 176.870 -0.080 0.000 1.075 188 L CA 0.954 55.743 54.840 -0.085 0.000 0.749 188 L CB -0.696 41.239 42.059 -0.207 0.000 0.890 188 L HN -0.075 nan 8.230 nan 0.000 0.433 189 V N -0.139 119.726 119.914 -0.082 0.000 3.330 189 V HA -0.220 3.900 4.120 -0.000 0.000 0.273 189 V C 2.081 178.155 176.094 -0.034 0.000 1.179 189 V CA 1.404 63.670 62.300 -0.057 0.000 1.174 189 V CB -0.843 30.956 31.823 -0.040 0.000 0.794 189 V HN 0.563 nan 8.190 nan 0.000 0.527 190 Q N 0.274 120.056 119.800 -0.031 0.000 2.392 190 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 190 Q C 1.576 177.560 176.000 -0.028 0.000 0.895 190 Q CA 0.249 56.037 55.803 -0.025 0.000 0.929 190 Q CB 0.154 28.878 28.738 -0.023 0.000 1.077 190 Q HN 0.592 nan 8.270 nan 0.000 0.532 191 N N 0.880 119.560 118.700 -0.033 0.000 2.327 191 N HA 0.020 4.760 4.740 -0.000 0.000 0.231 191 N C -0.394 175.099 175.510 -0.028 0.000 1.130 191 N CA 0.205 53.238 53.050 -0.029 0.000 0.845 191 N CB 0.244 38.713 38.487 -0.030 0.000 1.073 191 N HN 0.146 nan 8.380 nan 0.000 0.496 192 K N -1.536 118.847 120.400 -0.029 0.000 3.495 192 K HA -0.228 4.092 4.320 -0.000 0.000 0.315 192 K C 0.256 176.837 176.600 -0.031 0.000 1.301 192 K CA 0.881 57.152 56.287 -0.026 0.000 0.985 192 K CB -2.511 29.977 32.500 -0.020 0.000 1.244 192 K HN 0.414 nan 8.250 nan 0.000 0.433 193 A N 1.678 124.475 122.820 -0.038 0.000 2.610 193 A HA -0.021 4.299 4.320 -0.000 0.000 0.250 193 A C 1.415 178.974 177.584 -0.043 0.000 0.978 193 A CA 1.250 53.261 52.037 -0.044 0.000 0.827 193 A CB -0.037 18.924 19.000 -0.065 0.000 0.867 193 A HN 0.616 nan 8.150 nan 0.000 0.495 194 S N 1.158 116.839 115.700 -0.032 0.000 2.660 194 S HA 0.242 4.712 4.470 -0.000 0.000 0.228 194 S C 0.291 174.873 174.600 -0.031 0.000 0.966 194 S CA 0.569 58.753 58.200 -0.027 0.000 0.940 194 S CB -0.759 62.431 63.200 -0.018 0.000 0.773 194 S HN 1.012 nan 8.310 nan 0.000 0.535 195 E N -0.520 119.652 120.200 -0.047 0.000 2.398 195 E HA 0.403 4.753 4.350 -0.000 0.000 0.280 195 E C -1.792 174.750 176.600 -0.095 0.000 1.122 195 E CA -1.078 55.290 56.400 -0.053 0.000 0.873 195 E CB 0.299 29.981 29.700 -0.030 0.000 1.294 195 E HN 0.022 nan 8.360 nan 0.000 0.435 196 I N 1.042 121.546 120.570 -0.110 0.000 2.406 196 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 196 I C -2.477 173.579 176.117 -0.102 0.000 0.999 196 I CA -2.724 58.447 61.300 -0.214 0.000 1.124 196 I CB 1.111 38.940 38.000 -0.285 0.000 1.289 196 I HN 0.359 nan 8.210 nan 0.000 0.441 197 P HA 0.208 nan 4.420 nan 0.000 0.266 197 P C -0.753 176.677 177.300 0.216 0.000 1.215 197 P CA 0.149 63.297 63.100 0.080 0.000 0.763 197 P CB 0.349 32.120 31.700 0.118 0.000 0.806 198 I N 3.300 123.965 120.570 0.157 0.000 2.468 198 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 198 I C 1.673 177.856 176.117 0.110 0.000 1.038 198 I CA -0.363 61.039 61.300 0.172 0.000 1.083 198 I CB 1.178 39.267 38.000 0.148 0.000 1.223 198 I HN 0.315 nan 8.210 nan 0.000 0.443 199 T N 0.959 115.573 114.554 0.099 0.000 2.759 199 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 199 T C 0.584 175.310 174.700 0.044 0.000 1.042 199 T CA 1.190 63.326 62.100 0.060 0.000 1.140 199 T CB 0.458 69.351 68.868 0.041 0.000 0.864 199 T HN 0.621 nan 8.240 nan 0.000 0.455 200 D N -1.484 118.947 120.400 0.051 0.000 2.653 200 D HA 0.282 4.922 4.640 -0.000 0.000 0.258 200 D C 0.419 176.755 176.300 0.059 0.000 1.252 200 D CA -0.628 53.396 54.000 0.040 0.000 0.777 200 D CB 1.432 42.239 40.800 0.013 0.000 1.339 200 D HN 0.103 nan 8.370 nan 0.000 0.422 201 I N 0.983 121.586 120.570 0.055 0.000 2.400 201 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 201 I C 2.008 178.177 176.117 0.087 0.000 1.109 201 I CA 0.404 61.745 61.300 0.068 0.000 1.425 201 I CB -0.038 37.995 38.000 0.054 0.000 1.094 201 I HN 0.265 nan 8.210 nan 0.000 0.425 202 R N 0.755 121.307 120.500 0.086 0.000 2.335 202 R HA 0.180 4.520 4.340 -0.000 0.000 0.223 202 R C 0.586 177.001 176.300 0.192 0.000 0.940 202 R CA -0.226 55.961 56.100 0.144 0.000 1.086 202 R CB -0.365 30.019 30.300 0.139 0.000 1.073 202 R HN 0.117 nan 8.270 nan 0.000 0.504 203 M N 2.375 122.047 119.600 0.119 0.000 2.364 203 M HA 0.050 4.530 4.480 -0.000 0.000 0.342 203 M C -0.365 176.044 176.300 0.182 0.000 1.601 203 M CA 0.650 56.010 55.300 0.101 0.000 1.156 203 M CB 1.065 33.700 32.600 0.059 0.000 1.912 203 M HN 0.126 nan 8.290 nan 0.000 0.460 204 T N 5.167 119.869 114.554 0.247 0.000 2.942 204 T HA 0.841 5.191 4.350 -0.000 0.000 0.289 204 T C -0.877 173.824 174.700 0.001 0.000 1.044 204 T CA -0.755 61.457 62.100 0.186 0.000 1.023 204 T CB 0.864 69.858 68.868 0.209 0.000 1.123 204 T HN 0.681 nan 8.240 nan 0.000 0.512 205 R N 1.117 121.525 120.500 -0.153 0.000 2.664 205 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 205 R C -1.529 174.433 176.300 -0.563 0.000 1.046 205 R CA -0.602 55.278 56.100 -0.368 0.000 0.885 205 R CB 1.008 31.069 30.300 -0.399 0.000 1.254 205 R HN 0.645 nan 8.270 nan 0.000 0.465 206 F N 0.341 119.974 119.950 -0.528 0.000 2.389 206 F HA 0.329 4.856 4.527 -0.000 0.000 0.337 206 F C 0.137 175.548 175.800 -0.648 0.000 1.112 206 F CA 0.245 57.969 58.000 -0.460 0.000 1.192 206 F CB 0.888 39.670 39.000 -0.363 0.000 1.185 206 F HN 0.272 nan 8.300 nan 0.000 0.552 207 W N 5.135 126.519 121.300 0.140 0.000 2.739 207 W HA 0.698 5.357 4.660 -0.000 0.000 0.331 207 W C -1.038 175.500 176.519 0.032 0.000 1.049 207 W CA -0.616 56.769 57.345 0.065 0.000 1.234 207 W CB 1.847 31.326 29.460 0.032 0.000 1.404 207 W HN 0.203 nan 8.180 nan 0.000 0.477 208 I N 2.570 123.330 120.570 0.318 0.000 2.827 208 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 208 I C -0.105 176.096 176.117 0.140 0.000 1.235 208 I CA -0.556 60.809 61.300 0.110 0.000 1.021 208 I CB 2.076 40.012 38.000 -0.107 0.000 1.259 208 I HN 0.405 nan 8.210 nan 0.000 0.427 209 T N 3.384 117.976 114.554 0.064 0.000 2.899 209 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 209 T C 0.937 175.664 174.700 0.045 0.000 1.004 209 T CA -0.634 61.508 62.100 0.071 0.000 1.043 209 T CB 1.558 70.451 68.868 0.041 0.000 1.013 209 T HN 0.580 nan 8.240 nan 0.000 0.518 210 L N 1.269 122.541 121.223 0.081 0.000 2.013 210 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 210 L C 1.915 178.808 176.870 0.039 0.000 1.073 210 L CA 2.050 56.945 54.840 0.092 0.000 0.753 210 L CB -1.136 40.980 42.059 0.095 0.000 0.890 210 L HN 0.853 nan 8.230 nan 0.000 0.432 211 D N -1.171 119.240 120.400 0.019 0.000 2.178 211 D HA -0.157 4.483 4.640 -0.000 0.000 0.202 211 D C 2.063 178.364 176.300 0.002 0.000 0.974 211 D CA 1.187 55.186 54.000 -0.001 0.000 0.841 211 D CB 0.072 40.871 40.800 -0.002 0.000 0.953 211 D HN 0.489 nan 8.370 nan 0.000 0.478 212 E N 0.081 120.276 120.200 -0.008 0.000 2.072 212 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 212 E C 2.291 178.878 176.600 -0.021 0.000 0.985 212 E CA 0.944 57.331 56.400 -0.022 0.000 0.801 212 E CB -0.202 29.464 29.700 -0.056 0.000 0.750 212 E HN 0.308 nan 8.360 nan 0.000 0.452 213 G N 1.146 109.885 108.800 -0.100 0.000 2.459 213 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 213 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 213 G C 1.767 176.849 174.900 0.304 0.000 1.183 213 G CA 0.887 45.922 45.100 -0.107 0.000 0.776 213 G HN 0.127 nan 8.290 nan 0.000 0.552 214 V N 0.904 120.947 119.914 0.214 0.000 2.282 214 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 214 V C 3.094 179.300 176.094 0.188 0.000 1.057 214 V CA 2.435 64.835 62.300 0.167 0.000 1.032 214 V CB -0.578 31.202 31.823 -0.073 0.000 0.645 214 V HN 0.527 nan 8.190 nan 0.000 0.447 215 S N -0.594 115.170 115.700 0.106 0.000 2.359 215 S HA -0.256 4.213 4.470 -0.000 0.000 0.224 215 S C 1.954 176.621 174.600 0.112 0.000 1.035 215 S CA 2.076 60.321 58.200 0.074 0.000 1.018 215 S CB -0.504 62.726 63.200 0.051 0.000 0.876 215 S HN 0.548 nan 8.310 nan 0.000 0.448 216 F N 2.056 121.997 119.950 -0.015 0.000 2.216 216 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 216 F C 2.120 177.887 175.800 -0.054 0.000 1.085 216 F CA 1.075 59.038 58.000 -0.062 0.000 1.326 216 F CB -0.670 38.308 39.000 -0.036 0.000 1.027 216 F HN 0.088 nan 8.300 nan 0.000 0.497 217 V N 0.394 120.341 119.914 0.056 0.000 2.358 217 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 217 V C 2.496 178.537 176.094 -0.089 0.000 1.047 217 V CA 1.889 64.178 62.300 -0.018 0.000 1.035 217 V CB -0.661 31.349 31.823 0.313 0.000 0.658 217 V HN 0.328 nan 8.190 nan 0.000 0.452 218 L N -0.625 120.613 121.223 0.024 0.000 2.141 218 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 218 L C 2.531 179.295 176.870 -0.176 0.000 1.094 218 L CA 1.565 56.391 54.840 -0.024 0.000 0.763 218 L CB -0.529 41.526 42.059 -0.006 0.000 0.908 218 L HN 0.290 nan 8.230 nan 0.000 0.437 219 K N -0.491 119.754 120.400 -0.259 0.000 2.057 219 K HA -0.077 4.242 4.320 -0.000 0.000 0.206 219 K C 2.285 178.525 176.600 -0.601 0.000 1.050 219 K CA 1.391 57.464 56.287 -0.357 0.000 0.935 219 K CB -0.140 32.169 32.500 -0.318 0.000 0.715 219 K HN 0.113 nan 8.250 nan 0.000 0.439 220 S N 1.668 116.834 115.700 -0.889 0.000 2.383 220 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 220 S C 1.890 176.057 174.600 -0.721 0.000 1.030 220 S CA 1.100 58.510 58.200 -1.317 0.000 1.002 220 S CB -0.254 62.111 63.200 -1.392 0.000 0.829 220 S HN 0.204 nan 8.310 nan 0.000 0.467 221 L N 0.832 121.812 121.223 -0.405 0.000 2.083 221 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 221 L C 2.260 179.002 176.870 -0.215 0.000 1.083 221 L CA 1.226 55.933 54.840 -0.221 0.000 0.752 221 L CB -0.336 41.652 42.059 -0.120 0.000 0.899 221 L HN 0.274 nan 8.230 nan 0.000 0.433 222 K N -0.043 120.207 120.400 -0.251 0.000 2.288 222 K HA -0.100 4.220 4.320 -0.000 0.000 0.201 222 K C 1.859 178.315 176.600 -0.239 0.000 1.048 222 K CA 0.915 57.077 56.287 -0.208 0.000 0.956 222 K CB 0.092 32.482 32.500 -0.183 0.000 0.746 222 K HN 0.440 nan 8.250 nan 0.000 0.461 223 R N 0.622 120.925 120.500 -0.328 0.000 2.344 223 R HA 0.206 4.546 4.340 -0.000 0.000 0.209 223 R C 0.865 176.989 176.300 -0.294 0.000 0.886 223 R CA -0.201 55.711 56.100 -0.314 0.000 1.040 223 R CB -0.391 29.706 30.300 -0.337 0.000 1.114 223 R HN 0.076 nan 8.270 nan 0.000 0.547 224 M N 1.172 120.675 119.600 -0.163 0.000 2.250 224 M HA 0.098 4.578 4.480 -0.000 0.000 0.337 224 M C -0.203 176.026 176.300 -0.118 0.000 1.161 224 M CA 0.689 56.043 55.300 0.091 0.000 1.088 224 M CB 0.498 33.231 32.600 0.223 0.000 1.639 224 M HN 0.030 nan 8.290 nan 0.000 0.447 225 H N 2.022 121.208 119.070 0.194 0.000 2.750 225 H HA 0.314 4.870 4.556 -0.000 0.000 0.263 225 H C 0.671 176.047 175.328 0.080 0.000 0.964 225 H CA 0.777 56.877 56.048 0.087 0.000 1.205 225 H CB 0.696 30.466 29.762 0.014 0.000 1.454 225 H HN 1.060 nan 8.280 nan 0.000 0.503 226 G N -0.247 108.697 108.800 0.241 0.000 3.383 226 G HA2 0.144 4.104 3.960 -0.000 0.000 0.685 226 G HA3 0.144 4.104 3.960 -0.000 0.000 0.685 226 G C 0.645 175.658 174.900 0.188 0.000 1.104 226 G CA 0.050 45.238 45.100 0.146 0.000 0.957 226 G HN 0.702 nan 8.290 nan 0.000 0.461 227 G N 1.054 109.952 108.800 0.163 0.000 2.367 227 G HA2 0.040 4.000 3.960 -0.000 0.000 0.181 227 G HA3 0.040 4.000 3.960 -0.000 0.000 0.181 227 G C 0.148 175.033 174.900 -0.026 0.000 1.000 227 G CA 0.636 45.853 45.100 0.195 0.000 0.693 227 G HN 1.148 nan 8.290 nan 0.000 0.480 228 E N -0.029 120.055 120.200 -0.193 0.000 2.349 228 E HA 0.712 5.062 4.350 -0.000 0.000 0.262 228 E C 0.107 176.414 176.600 -0.489 0.000 1.088 228 E CA -0.246 55.842 56.400 -0.520 0.000 0.899 228 E CB 1.591 30.731 29.700 -0.933 0.000 1.044 228 E HN 0.275 nan 8.360 nan 0.000 0.420 229 I N 2.625 122.942 120.570 -0.422 0.000 2.420 229 I HA 0.224 4.394 4.170 -0.000 0.000 0.282 229 I C -1.030 174.998 176.117 -0.148 0.000 1.019 229 I CA -0.607 60.562 61.300 -0.217 0.000 1.130 229 I CB 0.470 38.414 38.000 -0.093 0.000 1.262 229 I HN 0.337 nan 8.210 nan 0.000 0.454 230 F N 6.029 126.040 119.950 0.101 0.000 2.438 230 F HA 0.333 4.860 4.527 -0.000 0.000 0.356 230 F C 0.341 176.422 175.800 0.468 0.000 1.099 230 F CA -0.450 57.692 58.000 0.236 0.000 1.185 230 F CB 1.023 39.957 39.000 -0.110 0.000 1.115 230 F HN 0.013 nan 8.300 nan 0.000 0.526 231 V N 5.964 126.330 119.914 0.753 0.000 2.444 231 V HA 0.402 4.522 4.120 -0.000 0.000 0.294 231 V C -2.148 174.238 176.094 0.487 0.000 1.022 231 V CA -1.910 60.722 62.300 0.552 0.000 0.850 231 V CB 1.934 34.005 31.823 0.413 0.000 0.992 231 V HN 0.512 nan 8.190 nan 0.000 0.426 232 P HA 0.298 nan 4.420 nan 0.000 0.282 232 P C -0.939 176.382 177.300 0.035 0.000 1.249 232 P CA -0.724 62.089 63.100 -0.479 0.000 0.806 232 P CB 1.201 32.162 31.700 -1.232 0.000 0.984 233 K N 3.495 123.954 120.400 0.098 0.000 2.262 233 K HA 0.319 4.639 4.320 -0.000 0.000 0.288 233 K C 0.411 177.106 176.600 0.159 0.000 1.090 233 K CA -0.171 56.259 56.287 0.238 0.000 0.918 233 K CB -0.330 32.232 32.500 0.103 0.000 1.139 233 K HN 0.497 nan 8.250 nan 0.000 0.462 234 I N 0.107 120.810 120.570 0.222 0.000 2.892 234 I HA 0.634 4.803 4.170 -0.000 0.000 0.306 234 I C -2.807 173.479 176.117 0.281 0.000 1.078 234 I CA -3.409 57.978 61.300 0.146 0.000 1.032 234 I CB 2.135 40.147 38.000 0.019 0.000 1.229 234 I HN 0.211 nan 8.210 nan 0.000 0.435 235 P HA 0.348 nan 4.420 nan 0.000 0.281 235 P C -0.807 176.508 177.300 0.025 0.000 1.249 235 P CA -0.242 62.927 63.100 0.115 0.000 0.810 235 P CB 1.356 33.119 31.700 0.105 0.000 1.008 236 S N 1.483 116.934 115.700 -0.415 0.000 2.694 236 S HA 0.749 5.219 4.470 -0.000 0.000 0.278 236 S C -0.101 174.274 174.600 -0.375 0.000 1.152 236 S CA -0.493 57.263 58.200 -0.740 0.000 1.010 236 S CB 0.266 62.547 63.200 -1.531 0.000 1.104 236 S HN 0.573 nan 8.310 nan 0.000 0.547 237 M N 1.339 120.829 119.600 -0.184 0.000 2.366 237 M HA 0.281 4.761 4.480 -0.000 0.000 0.287 237 M C -1.899 174.632 176.300 0.385 0.000 1.083 237 M CA -0.354 55.139 55.300 0.321 0.000 0.934 237 M CB 1.221 34.100 32.600 0.466 0.000 1.852 237 M HN 0.555 nan 8.290 nan 0.000 0.502 238 K N 3.669 124.366 120.400 0.496 0.000 2.322 238 K HA 0.269 4.589 4.320 -0.000 0.000 0.283 238 K C 0.836 177.589 176.600 0.256 0.000 1.042 238 K CA -0.484 56.016 56.287 0.355 0.000 0.958 238 K CB 0.834 33.493 32.500 0.266 0.000 0.984 238 K HN 0.798 nan 8.250 nan 0.000 0.473 239 M N 2.519 122.249 119.600 0.218 0.000 2.549 239 M HA -0.101 4.378 4.480 -0.000 0.000 0.260 239 M C 1.367 177.767 176.300 0.167 0.000 1.076 239 M CA 1.295 56.706 55.300 0.185 0.000 1.090 239 M CB -0.914 31.775 32.600 0.149 0.000 1.418 239 M HN 0.694 nan 8.290 nan 0.000 0.486 240 T N 0.899 115.544 114.554 0.152 0.000 2.746 240 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 240 T C 1.191 175.959 174.700 0.114 0.000 1.039 240 T CA 1.492 63.665 62.100 0.122 0.000 1.142 240 T CB -0.100 68.825 68.868 0.096 0.000 0.866 240 T HN 0.362 nan 8.240 nan 0.000 0.444 241 D N 0.625 121.097 120.400 0.119 0.000 2.305 241 D HA 0.074 4.714 4.640 -0.000 0.000 0.206 241 D C 1.909 178.266 176.300 0.094 0.000 0.974 241 D CA 0.120 54.179 54.000 0.098 0.000 0.871 241 D CB -0.287 40.573 40.800 0.101 0.000 0.947 241 D HN 0.220 nan 8.370 nan 0.000 0.516 242 L N 1.031 122.320 121.223 0.110 0.000 2.141 242 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 242 L C 1.961 178.919 176.870 0.146 0.000 1.094 242 L CA 1.327 56.212 54.840 0.075 0.000 0.763 242 L CB -0.626 41.464 42.059 0.052 0.000 0.908 242 L HN -0.049 nan 8.230 nan 0.000 0.437 243 A N -0.517 122.428 122.820 0.209 0.000 1.930 243 A HA -0.096 4.223 4.320 -0.000 0.000 0.215 243 A C 1.981 179.644 177.584 0.132 0.000 1.176 243 A CA 1.122 53.316 52.037 0.262 0.000 0.632 243 A CB -0.390 18.770 19.000 0.266 0.000 0.819 243 A HN 0.480 nan 8.150 nan 0.000 0.445 244 K N -0.092 120.367 120.400 0.098 0.000 2.589 244 K HA 0.360 4.680 4.320 -0.000 0.000 0.204 244 K C 1.009 177.639 176.600 0.049 0.000 1.029 244 K CA 0.304 56.627 56.287 0.060 0.000 1.177 244 K CB 0.040 32.572 32.500 0.052 0.000 0.902 244 K HN 0.446 nan 8.250 nan 0.000 0.501 245 A N 0.167 123.022 122.820 0.057 0.000 1.995 245 A HA 0.170 4.490 4.320 -0.000 0.000 0.200 245 A C 1.584 179.189 177.584 0.036 0.000 1.566 245 A CA -0.093 51.966 52.037 0.037 0.000 0.895 245 A CB 0.024 19.038 19.000 0.023 0.000 1.046 245 A HN 0.178 nan 8.150 nan 0.000 0.523 246 L N -0.222 121.038 121.223 0.062 0.000 2.492 246 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 246 L C 1.005 177.897 176.870 0.036 0.000 1.132 246 L CA 0.802 55.678 54.840 0.061 0.000 0.850 246 L CB 0.101 42.233 42.059 0.122 0.000 0.966 246 L HN 0.398 nan 8.230 nan 0.000 0.454 247 A N -0.775 122.064 122.820 0.032 0.000 3.082 247 A HA 0.469 4.789 4.320 -0.000 0.000 0.328 247 A C -2.028 175.562 177.584 0.011 0.000 1.089 247 A CA -0.828 51.212 52.037 0.004 0.000 0.802 247 A CB 0.256 19.241 19.000 -0.026 0.000 1.138 247 A HN -0.079 nan 8.150 nan 0.000 0.474 248 P HA -0.101 nan 4.420 nan 0.000 0.216 248 P C 0.033 177.337 177.300 0.007 0.000 1.150 248 P CA 1.337 64.444 63.100 0.011 0.000 0.837 248 P CB 0.199 31.904 31.700 0.008 0.000 0.786 249 N N -0.438 118.262 118.700 0.000 0.000 2.804 249 N HA 0.235 4.975 4.740 -0.000 0.000 0.251 249 N C -0.925 174.579 175.510 -0.009 0.000 1.250 249 N CA 0.176 53.224 53.050 -0.003 0.000 0.820 249 N CB 1.188 39.673 38.487 -0.003 0.000 1.156 249 N HN -0.103 nan 8.380 nan 0.000 0.512 250 T N 1.205 115.753 114.554 -0.010 0.000 3.393 250 T HA 0.297 4.647 4.350 -0.000 0.000 0.359 250 T C -2.678 172.012 174.700 -0.016 0.000 1.380 250 T CA -0.691 61.397 62.100 -0.020 0.000 1.132 250 T CB 2.767 71.612 68.868 -0.039 0.000 1.284 250 T HN 0.180 nan 8.240 nan 0.000 0.477 251 P HA 0.364 nan 4.420 nan 0.000 0.274 251 P C -0.543 176.751 177.300 -0.010 0.000 1.237 251 P CA -0.337 62.759 63.100 -0.007 0.000 0.793 251 P CB 0.456 32.152 31.700 -0.006 0.000 0.977 252 T N -2.106 112.451 114.554 0.005 0.000 2.797 252 T HA 0.284 4.634 4.350 -0.000 0.000 0.279 252 T C 0.082 174.792 174.700 0.017 0.000 0.991 252 T CA -0.961 61.148 62.100 0.014 0.000 0.979 252 T CB 1.215 70.107 68.868 0.041 0.000 0.943 252 T HN 0.388 nan 8.240 nan 0.000 0.444 253 K N 4.386 124.796 120.400 0.016 0.000 2.307 253 K HA 0.221 4.541 4.320 -0.000 0.000 0.240 253 K C 0.009 176.631 176.600 0.037 0.000 1.214 253 K CA -0.572 55.727 56.287 0.021 0.000 1.149 253 K CB -0.432 32.076 32.500 0.014 0.000 1.668 253 K HN 0.723 nan 8.250 nan 0.000 0.314 254 I N 6.878 127.470 120.570 0.037 0.000 3.209 254 I HA -0.181 3.989 4.170 -0.000 0.000 0.288 254 I C 1.137 177.277 176.117 0.038 0.000 1.182 254 I CA 0.367 61.692 61.300 0.042 0.000 1.472 254 I CB -0.805 37.216 38.000 0.035 0.000 1.515 254 I HN 0.480 nan 8.210 nan 0.000 0.646 255 I N 2.848 123.446 120.570 0.045 0.000 4.062 255 I HA 0.744 4.914 4.170 -0.000 0.000 0.202 255 I C 0.984 177.121 176.117 0.034 0.000 1.549 255 I CA -0.634 60.690 61.300 0.040 0.000 0.826 255 I CB -0.044 37.986 38.000 0.049 0.000 1.835 255 I HN 0.336 nan 8.210 nan 0.000 0.851 256 G N 0.255 109.075 108.800 0.032 0.000 3.075 256 G HA2 0.558 4.518 3.960 -0.000 0.000 0.253 256 G HA3 0.558 4.518 3.960 -0.000 0.000 0.253 256 G C -0.672 174.239 174.900 0.019 0.000 1.353 256 G CA -0.732 44.382 45.100 0.022 0.000 1.051 256 G HN 0.349 nan 8.290 nan 0.000 0.553 257 I N 1.389 121.963 120.570 0.007 0.000 2.428 257 I HA 0.320 4.489 4.170 -0.000 0.000 0.289 257 I C 0.687 176.806 176.117 0.002 0.000 1.019 257 I CA -0.695 60.604 61.300 -0.002 0.000 1.351 257 I CB 1.151 39.140 38.000 -0.017 0.000 1.412 257 I HN 0.342 nan 8.210 nan 0.000 0.513 258 R N 6.273 126.773 120.500 0.000 0.000 2.822 258 R HA 0.148 4.488 4.340 -0.000 0.000 0.277 258 R C -1.302 174.997 176.300 -0.002 0.000 1.102 258 R CA -1.276 54.828 56.100 0.006 0.000 1.207 258 R CB -0.474 29.823 30.300 -0.004 0.000 1.139 258 R HN 0.329 nan 8.270 nan 0.000 0.557 259 P HA -0.188 nan 4.420 nan 0.000 0.214 259 P C 0.641 177.923 177.300 -0.030 0.000 1.164 259 P CA 1.875 64.966 63.100 -0.015 0.000 0.942 259 P CB -0.019 31.670 31.700 -0.019 0.000 0.791 260 G N -0.862 107.920 108.800 -0.029 0.000 4.433 260 G HA2 0.140 4.100 3.960 -0.000 0.000 0.304 260 G HA3 0.140 4.100 3.960 -0.000 0.000 0.304 260 G C -0.253 174.629 174.900 -0.030 0.000 1.254 260 G CA -0.193 44.889 45.100 -0.030 0.000 0.999 260 G HN 0.199 nan 8.290 nan 0.000 0.576 261 E N 0.480 120.659 120.200 -0.036 0.000 2.318 261 E HA 0.444 4.793 4.350 -0.000 0.000 0.265 261 E C -0.195 176.370 176.600 -0.058 0.000 1.069 261 E CA -0.146 56.227 56.400 -0.046 0.000 0.893 261 E CB 1.474 31.146 29.700 -0.046 0.000 1.076 261 E HN 0.114 nan 8.360 nan 0.000 0.414 262 K N 1.075 121.432 120.400 -0.072 0.000 2.350 262 K HA 0.343 4.663 4.320 -0.000 0.000 0.241 262 K C 0.813 177.329 176.600 -0.141 0.000 0.994 262 K CA -0.642 55.585 56.287 -0.099 0.000 0.839 262 K CB 1.422 33.870 32.500 -0.086 0.000 1.244 262 K HN 0.313 nan 8.250 nan 0.000 0.443 263 L N 0.782 121.859 121.223 -0.243 0.000 2.095 263 L HA -0.014 4.326 4.340 -0.000 0.000 0.204 263 L C 0.333 176.956 176.870 -0.412 0.000 1.080 263 L CA 1.047 55.645 54.840 -0.404 0.000 0.759 263 L CB 0.047 41.702 42.059 -0.672 0.000 0.914 263 L HN 0.500 nan 8.230 nan 0.000 0.439 264 H N 0.006 119.020 119.070 -0.094 0.000 2.589 264 H HA 0.368 4.923 4.556 -0.000 0.000 0.351 264 H C -0.686 174.569 175.328 -0.121 0.000 1.074 264 H CA -0.870 55.105 56.048 -0.122 0.000 1.203 264 H CB 1.360 31.033 29.762 -0.149 0.000 1.558 264 H HN -0.044 nan 8.280 nan 0.000 0.522 265 E N 2.263 122.458 120.200 -0.009 0.000 2.283 265 E HA 0.246 4.596 4.350 -0.000 0.000 0.278 265 E C 0.050 176.682 176.600 0.054 0.000 1.027 265 E CA -0.700 55.700 56.400 0.001 0.000 0.843 265 E CB 2.415 32.121 29.700 0.011 0.000 1.062 265 E HN 0.217 nan 8.360 nan 0.000 0.401 266 V N 3.455 123.386 119.914 0.030 0.000 2.644 266 V HA 0.117 4.237 4.120 -0.000 0.000 0.295 266 V C 0.868 176.957 176.094 -0.008 0.000 1.053 266 V CA -0.201 62.113 62.300 0.024 0.000 0.987 266 V CB 1.475 33.281 31.823 -0.029 0.000 1.006 266 V HN 0.710 nan 8.190 nan 0.000 0.472 267 M N 4.013 123.572 119.600 -0.068 0.000 2.925 267 M HA 0.466 4.946 4.480 -0.000 0.000 0.249 267 M C 0.119 176.345 176.300 -0.123 0.000 1.439 267 M CA 1.490 56.658 55.300 -0.220 0.000 1.217 267 M CB 0.619 32.834 32.600 -0.640 0.000 1.245 267 M HN 0.457 nan 8.290 nan 0.000 0.552 268 I N 1.319 121.824 120.570 -0.108 0.000 2.439 268 I HA 0.371 4.541 4.170 -0.000 0.000 0.283 268 I C -2.400 173.611 176.117 -0.177 0.000 1.023 268 I CA -2.144 59.070 61.300 -0.143 0.000 1.100 268 I CB 1.793 39.662 38.000 -0.218 0.000 1.238 268 I HN -0.002 nan 8.210 nan 0.000 0.445 269 P HA 0.086 nan 4.420 nan 0.000 0.272 269 P C 0.463 177.695 177.300 -0.115 0.000 1.230 269 P CA -0.336 62.701 63.100 -0.107 0.000 0.788 269 P CB 1.003 32.659 31.700 -0.074 0.000 0.949 270 K N 1.655 122.006 120.400 -0.083 0.000 2.057 270 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 270 K C 0.964 177.573 176.600 0.015 0.000 1.050 270 K CA 1.497 57.757 56.287 -0.045 0.000 0.935 270 K CB -0.276 32.212 32.500 -0.021 0.000 0.715 270 K HN 0.380 nan 8.250 nan 0.000 0.439 271 D N 0.745 121.155 120.400 0.017 0.000 2.310 271 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 271 D C 0.915 177.268 176.300 0.088 0.000 0.965 271 D CA 1.052 55.094 54.000 0.069 0.000 0.879 271 D CB 0.258 41.082 40.800 0.041 0.000 0.921 271 D HN 0.470 nan 8.370 nan 0.000 0.510 272 E N -0.137 120.038 120.200 -0.040 0.000 2.473 272 E HA 0.021 4.371 4.350 -0.000 0.000 0.204 272 E C 1.711 178.147 176.600 -0.272 0.000 0.994 272 E CA -0.151 56.116 56.400 -0.221 0.000 0.945 272 E CB 0.453 30.058 29.700 -0.159 0.000 0.990 272 E HN -0.067 nan 8.360 nan 0.000 0.493 273 S N 1.739 117.398 115.700 -0.068 0.000 2.393 273 S HA -0.291 4.179 4.470 -0.000 0.000 0.234 273 S C 2.046 176.679 174.600 0.055 0.000 1.064 273 S CA 2.381 60.617 58.200 0.059 0.000 1.088 273 S CB -0.387 62.905 63.200 0.154 0.000 0.939 273 S HN 0.628 nan 8.310 nan 0.000 0.448 274 H N 0.040 119.155 119.070 0.075 0.000 2.518 274 H HA 0.075 4.631 4.556 -0.000 0.000 0.292 274 H C 1.622 176.984 175.328 0.056 0.000 1.068 274 H CA 1.563 57.647 56.048 0.060 0.000 1.275 274 H CB -0.490 29.295 29.762 0.038 0.000 1.375 274 H HN 0.456 nan 8.280 nan 0.000 0.563 275 L N 0.032 121.046 121.223 -0.348 0.000 2.592 275 L HA 0.379 4.719 4.340 -0.000 0.000 0.227 275 L C 1.340 178.189 176.870 -0.035 0.000 1.127 275 L CA -0.084 54.651 54.840 -0.175 0.000 0.884 275 L CB -0.002 41.888 42.059 -0.281 0.000 1.065 275 L HN 0.401 nan 8.230 nan 0.000 0.457 276 A N 0.716 123.547 122.820 0.018 0.000 2.313 276 A HA 0.658 4.978 4.320 -0.000 0.000 0.261 276 A C -0.427 177.250 177.584 0.156 0.000 1.090 276 A CA 0.017 52.131 52.037 0.130 0.000 0.807 276 A CB 0.497 19.614 19.000 0.196 0.000 1.055 276 A HN 0.185 nan 8.150 nan 0.000 0.492 277 L N 0.538 121.907 121.223 0.244 0.000 2.516 277 L HA 0.348 4.688 4.340 -0.000 0.000 0.267 277 L C -0.307 176.618 176.870 0.092 0.000 0.957 277 L CA -0.255 54.651 54.840 0.111 0.000 0.860 277 L CB 2.026 44.167 42.059 0.136 0.000 1.265 277 L HN 0.930 nan 8.230 nan 0.000 0.403 278 E N 2.040 122.131 120.200 -0.181 0.000 2.277 278 E HA 0.630 4.980 4.350 -0.000 0.000 0.274 278 E C -1.456 174.695 176.600 -0.749 0.000 1.022 278 E CA -0.338 55.797 56.400 -0.443 0.000 0.853 278 E CB 1.304 30.757 29.700 -0.411 0.000 1.086 278 E HN 0.305 nan 8.360 nan 0.000 0.397 279 F N 0.641 120.173 119.950 -0.697 0.000 2.764 279 F HA 0.206 4.733 4.527 -0.000 0.000 0.347 279 F C 1.462 176.952 175.800 -0.517 0.000 1.151 279 F CA -0.728 56.892 58.000 -0.633 0.000 1.021 279 F CB 1.007 39.297 39.000 -1.182 0.000 1.438 279 F HN 0.543 nan 8.300 nan 0.000 0.516 280 E N 0.127 120.264 120.200 -0.105 0.000 2.028 280 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 280 E C 0.763 177.325 176.600 -0.063 0.000 0.988 280 E CA 1.822 58.178 56.400 -0.074 0.000 0.799 280 E CB 0.051 29.761 29.700 0.017 0.000 0.755 280 E HN 0.535 nan 8.360 nan 0.000 0.447 281 D N -1.277 119.155 120.400 0.053 0.000 2.360 281 D HA 0.108 4.748 4.640 -0.000 0.000 0.210 281 D C 0.039 176.474 176.300 0.223 0.000 1.047 281 D CA 0.251 54.345 54.000 0.157 0.000 0.854 281 D CB 0.601 41.571 40.800 0.282 0.000 0.936 281 D HN 0.124 nan 8.370 nan 0.000 0.514 282 F N -1.937 117.997 119.950 -0.026 0.000 3.090 282 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 282 F C -1.639 174.133 175.800 -0.048 0.000 1.189 282 F CA -1.396 56.617 58.000 0.022 0.000 0.907 282 F CB 0.903 40.059 39.000 0.260 0.000 1.445 282 F HN -0.389 nan 8.300 nan 0.000 0.500 283 F N 0.959 121.196 119.950 0.478 0.000 2.603 283 F HA 0.763 5.289 4.527 -0.000 0.000 0.317 283 F C -0.708 175.435 175.800 0.572 0.000 1.066 283 F CA -1.018 57.225 58.000 0.405 0.000 0.941 283 F CB 2.313 41.498 39.000 0.309 0.000 1.291 283 F HN 0.317 nan 8.300 nan 0.000 0.472 284 I N 3.152 124.118 120.570 0.660 0.000 2.478 284 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 284 I C -1.077 175.173 176.117 0.223 0.000 1.042 284 I CA -0.451 61.088 61.300 0.398 0.000 1.067 284 I CB 1.912 40.161 38.000 0.415 0.000 1.233 284 I HN 0.367 nan 8.210 nan 0.000 0.431 285 I N 6.320 126.931 120.570 0.069 0.000 2.304 285 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 285 I C 0.291 176.329 176.117 -0.132 0.000 1.018 285 I CA -0.458 60.835 61.300 -0.011 0.000 1.260 285 I CB 0.821 38.802 38.000 -0.031 0.000 1.390 285 I HN 0.522 nan 8.210 nan 0.000 0.475 286 Q N 6.811 126.527 119.800 -0.140 0.000 2.421 286 Q HA 0.203 4.543 4.340 -0.000 0.000 0.255 286 Q C -2.150 173.728 176.000 -0.203 0.000 1.013 286 Q CA -1.555 54.091 55.803 -0.261 0.000 0.895 286 Q CB 0.134 28.806 28.738 -0.109 0.000 1.271 286 Q HN 0.348 nan 8.270 nan 0.000 0.460 287 P HA -0.081 nan 4.420 nan 0.000 0.269 287 P C 0.113 177.344 177.300 -0.115 0.000 1.217 287 P CA 0.251 63.283 63.100 -0.113 0.000 0.783 287 P CB 0.504 32.157 31.700 -0.078 0.000 0.898 288 T N -0.004 114.488 114.554 -0.104 0.000 3.060 288 T HA 0.213 4.563 4.350 -0.000 0.000 0.249 288 T C 0.701 175.336 174.700 -0.109 0.000 1.079 288 T CA -0.171 61.884 62.100 -0.076 0.000 1.013 288 T CB -0.648 68.192 68.868 -0.048 0.000 0.975 288 T HN 0.334 nan 8.240 nan 0.000 0.518 289 I N -1.400 119.046 120.570 -0.206 0.000 2.910 289 I HA 0.713 4.883 4.170 -0.000 0.000 0.310 289 I C -0.735 175.104 176.117 -0.465 0.000 1.043 289 I CA -1.097 60.044 61.300 -0.266 0.000 1.053 289 I CB 2.308 40.168 38.000 -0.234 0.000 1.242 289 I HN -0.288 nan 8.210 nan 0.000 0.452 290 S N 3.046 118.543 115.700 -0.339 0.000 2.429 290 S HA 0.578 5.048 4.470 -0.000 0.000 0.302 290 S C -0.575 173.861 174.600 -0.272 0.000 1.115 290 S CA -0.431 57.585 58.200 -0.307 0.000 1.095 290 S CB 0.469 63.601 63.200 -0.114 0.000 0.987 290 S HN 0.347 nan 8.310 nan 0.000 0.474 291 F N 1.953 121.943 119.950 0.066 0.000 2.382 291 F HA 0.268 4.795 4.527 -0.000 0.000 0.331 291 F C 1.981 177.804 175.800 0.038 0.000 1.121 291 F CA -0.747 57.289 58.000 0.059 0.000 1.183 291 F CB 0.475 39.523 39.000 0.081 0.000 1.207 291 F HN 0.451 nan 8.300 nan 0.000 0.555 292 Q N -0.206 119.740 119.800 0.242 0.000 2.376 292 Q HA -0.149 4.190 4.340 -0.000 0.000 0.211 292 Q C 0.674 176.738 176.000 0.106 0.000 0.986 292 Q CA 1.295 57.173 55.803 0.125 0.000 0.886 292 Q CB -0.438 28.352 28.738 0.087 0.000 0.927 292 Q HN 0.587 nan 8.270 nan 0.000 0.457 293 T N 1.141 115.786 114.554 0.151 0.000 2.985 293 T HA 0.394 4.744 4.350 -0.000 0.000 0.315 293 T C -2.732 172.051 174.700 0.139 0.000 1.001 293 T CA -2.028 60.131 62.100 0.099 0.000 1.016 293 T CB 1.258 70.155 68.868 0.049 0.000 0.993 293 T HN -0.207 nan 8.240 nan 0.000 0.454 294 P HA 0.239 nan 4.420 nan 0.000 0.267 294 P C -0.719 176.586 177.300 0.008 0.000 1.201 294 P CA -0.146 63.008 63.100 0.090 0.000 0.775 294 P CB 0.458 32.182 31.700 0.040 0.000 0.854 295 K N 1.456 121.818 120.400 -0.063 0.000 2.426 295 K HA 0.356 4.675 4.320 -0.000 0.000 0.251 295 K C -1.185 175.151 176.600 -0.440 0.000 0.941 295 K CA -0.691 55.379 56.287 -0.362 0.000 0.808 295 K CB 1.940 34.046 32.500 -0.656 0.000 1.265 295 K HN 0.316 nan 8.250 nan 0.000 0.432 296 D N 1.368 121.479 120.400 -0.482 0.000 2.485 296 D HA 0.174 4.814 4.640 -0.000 0.000 0.229 296 D C -0.145 176.000 176.300 -0.258 0.000 1.101 296 D CA -0.368 53.477 54.000 -0.257 0.000 0.906 296 D CB 0.121 40.844 40.800 -0.128 0.000 1.019 296 D HN 0.336 nan 8.370 nan 0.000 0.516 297 Y N 1.170 121.516 120.300 0.076 0.000 2.632 297 Y HA -0.032 4.518 4.550 -0.000 0.000 0.301 297 Y C 2.453 178.553 175.900 0.335 0.000 1.172 297 Y CA 0.953 59.193 58.100 0.234 0.000 1.328 297 Y CB -0.221 38.380 38.460 0.234 0.000 1.016 297 Y HN 0.425 nan 8.280 nan 0.000 0.529 298 T N -2.530 112.216 114.554 0.320 0.000 3.148 298 T HA 0.100 4.450 4.350 -0.000 0.000 0.253 298 T C 0.166 175.040 174.700 0.291 0.000 1.134 298 T CA 0.182 62.427 62.100 0.243 0.000 1.051 298 T CB -0.088 68.841 68.868 0.102 0.000 0.959 298 T HN 0.059 nan 8.240 nan 0.000 0.525 299 L N 2.735 124.167 121.223 0.348 0.000 2.504 299 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 299 L C 0.200 177.357 176.870 0.478 0.000 0.975 299 L CA -0.418 54.633 54.840 0.353 0.000 0.864 299 L CB 1.441 43.634 42.059 0.222 0.000 1.212 299 L HN 0.351 nan 8.230 nan 0.000 0.416 300 T N 0.443 115.260 114.554 0.439 0.000 2.667 300 T HA 0.181 4.531 4.350 -0.000 0.000 0.305 300 T C 1.061 175.775 174.700 0.024 0.000 1.022 300 T CA -0.276 61.971 62.100 0.245 0.000 0.995 300 T CB 0.501 69.426 68.868 0.096 0.000 1.026 300 T HN 0.533 nan 8.240 nan 0.000 0.527 301 K N 0.143 120.393 120.400 -0.250 0.000 2.439 301 K HA 0.148 4.467 4.320 -0.000 0.000 0.197 301 K C 1.498 177.873 176.600 -0.374 0.000 1.041 301 K CA 0.567 56.691 56.287 -0.272 0.000 0.970 301 K CB -0.415 31.923 32.500 -0.269 0.000 0.773 301 K HN 0.576 nan 8.250 nan 0.000 0.479 302 L N 0.759 121.836 121.223 -0.244 0.000 2.685 302 L HA 0.123 4.462 4.340 -0.000 0.000 0.233 302 L C -0.364 176.488 176.870 -0.029 0.000 1.173 302 L CA -0.172 54.576 54.840 -0.153 0.000 0.961 302 L CB -0.537 41.487 42.059 -0.058 0.000 1.217 302 L HN 0.284 nan 8.230 nan 0.000 0.478 303 H N -0.552 118.584 119.070 0.109 0.000 2.741 303 H HA -0.168 4.388 4.556 -0.000 0.000 0.305 303 H C 0.075 175.496 175.328 0.155 0.000 1.169 303 H CA 0.565 56.689 56.048 0.127 0.000 1.144 303 H CB -1.750 28.064 29.762 0.086 0.000 1.397 303 H HN 0.561 nan 8.280 nan 0.000 0.409 304 E N 0.893 121.259 120.200 0.277 0.000 2.249 304 E HA 0.387 4.737 4.350 -0.000 0.000 0.280 304 E C 0.455 177.302 176.600 0.411 0.000 1.016 304 E CA -0.734 55.863 56.400 0.328 0.000 0.830 304 E CB 1.449 31.373 29.700 0.374 0.000 1.081 304 E HN 0.034 nan 8.360 nan 0.000 0.395 305 K N 1.247 121.798 120.400 0.252 0.000 2.183 305 K HA 0.476 4.795 4.320 -0.000 0.000 0.274 305 K C -0.625 175.836 176.600 -0.233 0.000 1.009 305 K CA -0.363 55.979 56.287 0.092 0.000 0.888 305 K CB 1.467 33.984 32.500 0.028 0.000 1.078 305 K HN 0.572 nan 8.250 nan 0.000 0.459 306 G N 3.069 111.529 108.800 -0.567 0.000 2.448 306 G HA2 0.463 4.422 3.960 -0.000 0.000 0.324 306 G HA3 0.463 4.422 3.960 -0.000 0.000 0.324 306 G C -1.421 173.135 174.900 -0.574 0.000 1.203 306 G CA -0.725 43.607 45.100 -1.281 0.000 0.954 306 G HN 0.662 nan 8.290 nan 0.000 0.480 307 Q N 0.626 120.135 119.800 -0.486 0.000 2.348 307 Q HA 0.535 4.874 4.340 -0.000 0.000 0.271 307 Q C -0.557 175.332 176.000 -0.185 0.000 1.067 307 Q CA -1.009 54.641 55.803 -0.255 0.000 0.839 307 Q CB 2.369 30.984 28.738 -0.204 0.000 1.354 307 Q HN 0.364 nan 8.270 nan 0.000 0.447 308 K N 0.378 120.718 120.400 -0.099 0.000 2.234 308 K HA 0.227 4.547 4.320 -0.000 0.000 0.251 308 K C 0.204 176.760 176.600 -0.074 0.000 1.011 308 K CA -0.188 56.072 56.287 -0.045 0.000 0.889 308 K CB 0.500 32.995 32.500 -0.007 0.000 1.011 308 K HN 0.550 nan 8.250 nan 0.000 0.505 309 V N -1.876 118.010 119.914 -0.047 0.000 3.096 309 V HA 0.670 4.790 4.120 -0.000 0.000 0.319 309 V C -0.077 175.994 176.094 -0.038 0.000 1.103 309 V CA -1.325 60.892 62.300 -0.138 0.000 1.016 309 V CB 1.365 33.015 31.823 -0.288 0.000 1.090 309 V HN 0.843 nan 8.190 nan 0.000 0.449 310 A N 1.711 124.502 122.820 -0.047 0.000 2.483 310 A HA 0.459 4.779 4.320 -0.000 0.000 0.238 310 A C -0.960 176.694 177.584 0.116 0.000 1.070 310 A CA -0.344 51.716 52.037 0.039 0.000 0.770 310 A CB -0.739 18.290 19.000 0.049 0.000 1.008 310 A HN 0.875 nan 8.150 nan 0.000 0.497 311 P HA -0.230 nan 4.420 nan 0.000 0.212 311 P C 0.384 177.767 177.300 0.138 0.000 1.128 311 P CA 2.055 65.218 63.100 0.105 0.000 0.961 311 P CB -0.067 31.675 31.700 0.070 0.000 0.782 312 D N -1.066 119.410 120.400 0.125 0.000 3.134 312 D HA 0.034 4.674 4.640 -0.000 0.000 0.248 312 D C -0.076 176.318 176.300 0.157 0.000 1.273 312 D CA -0.584 53.487 54.000 0.118 0.000 0.904 312 D CB -1.205 39.644 40.800 0.081 0.000 1.089 312 D HN 0.074 nan 8.370 nan 0.000 0.478 313 F N 1.302 121.272 119.950 0.032 0.000 2.378 313 F HA 0.490 5.016 4.527 -0.000 0.000 0.319 313 F C -0.096 175.714 175.800 0.016 0.000 1.155 313 F CA -0.741 57.271 58.000 0.021 0.000 1.157 313 F CB 0.937 39.941 39.000 0.006 0.000 1.252 313 F HN 0.129 nan 8.300 nan 0.000 0.550 314 E N 3.786 123.316 120.200 -1.116 0.000 2.597 314 E HA 0.094 4.444 4.350 -0.000 0.000 0.310 314 E C -2.261 173.890 176.600 -0.749 0.000 0.970 314 E CA -0.546 55.335 56.400 -0.866 0.000 0.819 314 E CB 0.591 30.121 29.700 -0.284 0.000 1.267 314 E HN 0.798 nan 8.360 nan 0.000 0.411 315 Y N 3.846 123.673 120.300 -0.790 0.000 2.595 315 Y HA 0.372 4.922 4.550 -0.000 0.000 0.347 315 Y C -0.821 175.085 175.900 0.010 0.000 1.025 315 Y CA -0.405 57.508 58.100 -0.313 0.000 1.295 315 Y CB 0.728 38.994 38.460 -0.322 0.000 1.147 315 Y HN 0.400 nan 8.280 nan 0.000 0.515 316 S N 1.440 117.272 115.700 0.221 0.000 2.664 316 S HA 0.092 4.562 4.470 -0.000 0.000 0.304 316 S C 0.723 175.206 174.600 -0.195 0.000 1.099 316 S CA -0.585 57.673 58.200 0.097 0.000 1.003 316 S CB 1.735 65.039 63.200 0.174 0.000 1.092 316 S HN 0.747 nan 8.310 nan 0.000 0.525 317 S N 0.770 116.122 115.700 -0.580 0.000 2.603 317 S HA -0.071 4.398 4.470 -0.000 0.000 0.220 317 S C 1.170 175.410 174.600 -0.600 0.000 0.967 317 S CA 0.572 58.074 58.200 -1.164 0.000 0.920 317 S CB -0.451 62.092 63.200 -1.094 0.000 0.773 317 S HN 0.907 nan 8.310 nan 0.000 0.529 318 H N 2.177 120.975 119.070 -0.453 0.000 2.594 318 H HA 0.178 4.733 4.556 -0.000 0.000 0.274 318 H C 0.829 176.175 175.328 0.030 0.000 0.982 318 H CA 0.884 56.749 56.048 -0.306 0.000 1.228 318 H CB -0.762 28.473 29.762 -0.877 0.000 1.447 318 H HN 0.543 nan 8.280 nan 0.000 0.485 319 N N 1.244 119.706 118.700 -0.397 0.000 2.376 319 N HA 0.005 4.745 4.740 -0.000 0.000 0.249 319 N C -0.633 174.903 175.510 0.043 0.000 1.140 319 N CA -0.284 52.576 53.050 -0.316 0.000 0.870 319 N CB -0.376 37.955 38.487 -0.259 0.000 1.124 319 N HN 0.173 nan 8.380 nan 0.000 0.505 320 N N 1.083 119.832 118.700 0.081 0.000 2.509 320 N HA 0.116 4.856 4.740 -0.000 0.000 0.287 320 N C 0.906 176.592 175.510 0.293 0.000 1.121 320 N CA -0.515 52.616 53.050 0.136 0.000 0.977 320 N CB 0.826 39.242 38.487 -0.118 0.000 1.167 320 N HN 0.228 nan 8.380 nan 0.000 0.476 321 N N 1.733 120.594 118.700 0.270 0.000 2.353 321 N HA -0.040 4.699 4.740 -0.000 0.000 0.185 321 N C -0.715 175.011 175.510 0.360 0.000 1.098 321 N CA 0.391 53.637 53.050 0.327 0.000 0.872 321 N CB 0.263 38.874 38.487 0.206 0.000 0.970 321 N HN 0.586 nan 8.380 nan 0.000 0.467 322 Q N 0.241 120.161 119.800 0.200 0.000 2.325 322 Q HA 0.320 4.660 4.340 -0.000 0.000 0.262 322 Q C -1.494 174.490 176.000 -0.026 0.000 0.968 322 Q CA -0.544 55.359 55.803 0.168 0.000 0.877 322 Q CB 1.132 29.949 28.738 0.132 0.000 1.253 322 Q HN 0.203 nan 8.270 nan 0.000 0.448 323 W N 2.087 123.442 121.300 0.092 0.000 2.882 323 W HA 0.525 5.185 4.660 -0.000 0.000 0.345 323 W C -1.117 175.453 176.519 0.085 0.000 1.125 323 W CA -0.687 56.709 57.345 0.085 0.000 1.167 323 W CB 1.129 30.621 29.460 0.053 0.000 1.431 323 W HN 0.380 nan 8.180 nan 0.000 0.543 324 L N 2.566 123.978 121.223 0.315 0.000 2.318 324 L HA 0.450 4.790 4.340 -0.000 0.000 0.277 324 L C -0.246 176.730 176.870 0.177 0.000 1.008 324 L CA -0.389 54.568 54.840 0.195 0.000 0.846 324 L CB 0.390 42.533 42.059 0.140 0.000 1.220 324 L HN 0.354 nan 8.230 nan 0.000 0.423 325 E N 5.222 125.503 120.200 0.134 0.000 2.342 325 E HA 0.321 4.670 4.350 -0.000 0.000 0.257 325 E C -1.796 174.837 176.600 0.055 0.000 1.150 325 E CA -1.251 55.207 56.400 0.097 0.000 0.926 325 E CB 0.267 30.011 29.700 0.074 0.000 1.074 325 E HN 0.395 nan 8.360 nan 0.000 0.449 326 P HA -0.318 nan 4.420 nan 0.000 0.212 326 P C 0.828 178.134 177.300 0.011 0.000 1.128 326 P CA 2.042 65.157 63.100 0.025 0.000 0.961 326 P CB -0.069 31.649 31.700 0.029 0.000 0.782 327 D N -0.621 119.788 120.400 0.015 0.000 2.157 327 D HA -0.259 4.380 4.640 -0.000 0.000 0.191 327 D C 1.295 177.598 176.300 0.005 0.000 1.004 327 D CA 1.774 55.779 54.000 0.010 0.000 0.854 327 D CB -1.400 39.408 40.800 0.014 0.000 0.936 327 D HN 0.227 nan 8.370 nan 0.000 0.446 328 D N 0.472 120.880 120.400 0.013 0.000 2.190 328 D HA -0.144 4.495 4.640 -0.000 0.000 0.200 328 D C 2.222 178.512 176.300 -0.016 0.000 0.992 328 D CA 0.573 54.581 54.000 0.012 0.000 0.854 328 D CB -0.159 40.663 40.800 0.037 0.000 0.936 328 D HN 0.273 nan 8.370 nan 0.000 0.462 329 L N 1.011 122.210 121.223 -0.040 0.000 1.950 329 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 329 L C 2.168 178.996 176.870 -0.070 0.000 1.079 329 L CA 1.247 56.031 54.840 -0.093 0.000 0.754 329 L CB -0.862 41.119 42.059 -0.130 0.000 0.889 329 L HN -0.089 nan 8.230 nan 0.000 0.433 330 L N 0.186 121.381 121.223 -0.047 0.000 2.143 330 L HA -0.413 3.927 4.340 -0.000 0.000 0.231 330 L C 2.487 179.341 176.870 -0.027 0.000 1.106 330 L CA 2.630 57.452 54.840 -0.030 0.000 0.827 330 L CB -2.087 39.963 42.059 -0.014 0.000 0.915 330 L HN 0.468 nan 8.230 nan 0.000 0.448 331 K N -0.679 119.709 120.400 -0.020 0.000 2.227 331 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 331 K C 2.003 178.594 176.600 -0.015 0.000 1.045 331 K CA 1.494 57.773 56.287 -0.013 0.000 0.931 331 K CB -0.270 32.226 32.500 -0.007 0.000 0.721 331 K HN 0.367 nan 8.250 nan 0.000 0.469 332 L N -0.813 120.393 121.223 -0.027 0.000 2.228 332 L HA 0.243 4.582 4.340 -0.000 0.000 0.196 332 L C 1.190 178.047 176.870 -0.021 0.000 1.162 332 L CA 0.262 55.088 54.840 -0.024 0.000 0.801 332 L CB 0.069 42.106 42.059 -0.038 0.000 0.983 332 L HN 0.141 nan 8.230 nan 0.000 0.471 333 L N 0.000 121.201 121.223 -0.036 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 333 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502