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 2ftp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLPKKVRLV EVGPRDGLQN EKQPIEVADK IRLVDDLSAA GLDYIEVGSF DATA SEQUENCE VSPKWVPQMA GSAEVFAGIR QRPGVTYAAL APNLKGFEAA LESGVKEVAV DATA SEQUENCE FAAASEAFSQ RNINCSIKDS LERFVPVLEA ARQHQVRVRG YISCVLGCPY DATA SEQUENCE DGDVDPRQVA WVARELQQMG CYEVSLGDTI GVGTAGATRR LIEAVASEVP DATA SEQUENCE RERLAGHFHD TYGQALANIY ASLLEGIAVF DSSVAGLGGC PYAKGATGNV DATA SEQUENCE ASEDVLYLLN GLEIHTGVDM HALVDAGQRI CAVLGKSNGS RAAKALLAKA 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 N N -0.054 118.654 118.700 0.013 0.000 2.972 2 N HA -0.165 4.575 4.740 0.000 0.000 0.225 2 N C -0.764 174.753 175.510 0.012 0.000 0.883 2 N CA 0.308 53.363 53.050 0.008 0.000 1.010 2 N CB -0.345 38.142 38.487 -0.001 0.000 1.052 2 N HN 0.527 nan 8.380 nan 0.000 0.598 3 L N 1.776 123.012 121.223 0.021 0.000 2.467 3 L HA 0.274 4.615 4.340 0.000 0.000 0.270 3 L C -1.587 175.312 176.870 0.048 0.000 1.205 3 L CA -1.230 53.632 54.840 0.037 0.000 0.828 3 L CB -0.132 41.960 42.059 0.056 0.000 1.101 3 L HN 0.011 nan 8.230 nan 0.000 0.479 4 P HA 0.026 nan 4.420 nan 0.000 0.267 4 P C -0.382 176.962 177.300 0.073 0.000 1.200 4 P CA -0.061 63.081 63.100 0.071 0.000 0.772 4 P CB 0.612 32.371 31.700 0.098 0.000 0.855 5 K N 0.341 120.780 120.400 0.066 0.000 2.379 5 K HA 0.131 4.452 4.320 0.000 0.000 0.194 5 K C 0.566 177.227 176.600 0.101 0.000 1.031 5 K CA 0.705 57.033 56.287 0.069 0.000 1.037 5 K CB 0.268 32.797 32.500 0.048 0.000 0.824 5 K HN 0.285 nan 8.250 nan 0.000 0.516 6 K N 0.261 120.724 120.400 0.106 0.000 2.525 6 K HA 0.412 4.732 4.320 0.000 0.000 0.254 6 K C -1.696 174.980 176.600 0.125 0.000 0.934 6 K CA -0.651 55.722 56.287 0.143 0.000 0.802 6 K CB 1.953 34.530 32.500 0.129 0.000 1.295 6 K HN -0.247 nan 8.250 nan 0.000 0.433 7 V N 3.158 123.153 119.914 0.134 0.000 2.925 7 V HA 0.493 4.613 4.120 0.000 0.000 0.311 7 V C -0.899 175.259 176.094 0.106 0.000 1.104 7 V CA -0.948 61.432 62.300 0.133 0.000 0.954 7 V CB 2.024 33.974 31.823 0.212 0.000 1.022 7 V HN 0.774 nan 8.190 nan 0.000 0.427 8 R N 3.722 124.266 120.500 0.074 0.000 2.255 8 R HA 0.602 4.943 4.340 0.000 0.000 0.326 8 R C -1.311 175.025 176.300 0.060 0.000 0.986 8 R CA -0.526 55.608 56.100 0.057 0.000 0.847 8 R CB 0.888 31.208 30.300 0.033 0.000 1.111 8 R HN 0.713 nan 8.270 nan 0.000 0.452 9 L N 5.398 126.667 121.223 0.077 0.000 2.278 9 L HA 0.272 4.613 4.340 0.000 0.000 0.287 9 L C -0.504 176.400 176.870 0.056 0.000 1.072 9 L CA -0.760 54.131 54.840 0.086 0.000 0.819 9 L CB 1.663 43.773 42.059 0.085 0.000 1.176 9 L HN 0.474 nan 8.230 nan 0.000 0.435 10 V N 3.503 123.420 119.914 0.005 0.000 2.339 10 V HA 0.082 4.202 4.120 0.000 0.000 0.261 10 V C 0.311 176.455 176.094 0.084 0.000 1.058 10 V CA -0.525 61.737 62.300 -0.063 0.000 0.897 10 V CB 1.074 32.705 31.823 -0.320 0.000 1.052 10 V HN 0.608 nan 8.190 nan 0.000 0.480 11 E N 4.456 124.757 120.200 0.168 0.000 2.070 11 E HA 0.159 4.509 4.350 0.000 0.000 0.282 11 E C 0.567 177.278 176.600 0.185 0.000 1.104 11 E CA -0.150 56.339 56.400 0.148 0.000 0.876 11 E CB 1.169 30.941 29.700 0.120 0.000 1.055 11 E HN 0.531 nan 8.360 nan 0.000 0.401 12 V N 2.509 122.519 119.914 0.160 0.000 3.483 12 V HA 0.380 4.500 4.120 0.000 0.000 0.301 12 V C 1.523 177.689 176.094 0.120 0.000 1.389 12 V CA 0.623 63.033 62.300 0.183 0.000 1.101 12 V CB 0.138 32.103 31.823 0.236 0.000 0.971 12 V HN 0.568 nan 8.190 nan 0.000 0.434 13 G N 2.051 110.902 108.800 0.085 0.000 2.599 13 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 13 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 13 G C -0.111 174.817 174.900 0.046 0.000 1.193 13 G CA 1.713 46.844 45.100 0.051 0.000 0.778 13 G HN 0.620 nan 8.290 nan 0.000 0.589 14 P HA -0.015 nan 4.420 nan 0.000 0.222 14 P C 1.783 179.102 177.300 0.032 0.000 1.147 14 P CA 0.852 63.968 63.100 0.027 0.000 0.790 14 P CB 0.145 31.854 31.700 0.015 0.000 0.780 15 R N -0.388 120.152 120.500 0.066 0.000 2.013 15 R HA 0.055 4.395 4.340 0.000 0.000 0.198 15 R C 1.741 178.080 176.300 0.065 0.000 1.407 15 R CA 1.041 57.185 56.100 0.073 0.000 1.140 15 R CB -1.054 29.322 30.300 0.126 0.000 1.011 15 R HN -0.100 nan 8.270 nan 0.000 0.472 16 D N -0.129 120.322 120.400 0.084 0.000 2.144 16 D HA -0.050 4.591 4.640 0.000 0.000 0.199 16 D C 1.611 177.938 176.300 0.044 0.000 0.984 16 D CA 1.606 55.647 54.000 0.067 0.000 0.834 16 D CB -0.387 40.478 40.800 0.109 0.000 0.955 16 D HN 0.444 nan 8.370 nan 0.000 0.465 17 G N 0.391 109.215 108.800 0.040 0.000 2.484 17 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 17 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 17 G C 1.493 176.398 174.900 0.008 0.000 1.219 17 G CA 0.562 45.671 45.100 0.014 0.000 0.791 17 G HN 0.261 nan 8.290 nan 0.000 0.550 18 L N 0.842 122.073 121.223 0.012 0.000 2.042 18 L HA -0.098 4.243 4.340 0.000 0.000 0.210 18 L C 2.871 179.746 176.870 0.007 0.000 1.076 18 L CA 1.950 56.793 54.840 0.006 0.000 0.749 18 L CB -1.105 40.955 42.059 0.002 0.000 0.893 18 L HN 0.441 nan 8.230 nan 0.000 0.432 19 Q N -0.630 119.179 119.800 0.015 0.000 2.135 19 Q HA -0.201 4.140 4.340 0.000 0.000 0.204 19 Q C 1.194 177.203 176.000 0.015 0.000 0.981 19 Q CA 1.597 57.411 55.803 0.019 0.000 0.856 19 Q CB 0.040 28.794 28.738 0.027 0.000 0.902 19 Q HN 0.552 nan 8.270 nan 0.000 0.425 20 N N 0.528 119.234 118.700 0.010 0.000 2.235 20 N HA 0.039 4.779 4.740 0.000 0.000 0.209 20 N C -0.704 174.803 175.510 -0.005 0.000 1.122 20 N CA 0.149 53.201 53.050 0.004 0.000 0.845 20 N CB 0.572 39.060 38.487 0.003 0.000 1.004 20 N HN 0.198 nan 8.380 nan 0.000 0.499 21 E N 0.684 120.882 120.200 -0.004 0.000 2.266 21 E HA 0.175 4.525 4.350 0.000 0.000 0.277 21 E C 0.684 177.282 176.600 -0.004 0.000 1.018 21 E CA -0.195 56.201 56.400 -0.007 0.000 0.840 21 E CB 1.764 31.459 29.700 -0.008 0.000 1.082 21 E HN 0.008 nan 8.360 nan 0.000 0.395 22 K N 1.054 121.451 120.400 -0.006 0.000 2.217 22 K HA -0.130 4.190 4.320 0.000 0.000 0.202 22 K C 0.711 177.309 176.600 -0.002 0.000 1.051 22 K CA 0.716 57.001 56.287 -0.004 0.000 0.952 22 K CB 0.189 32.685 32.500 -0.006 0.000 0.736 22 K HN 0.264 nan 8.250 nan 0.000 0.453 23 Q N 1.458 121.256 119.800 -0.005 0.000 2.377 23 Q HA 0.154 4.494 4.340 0.000 0.000 0.249 23 Q C -2.582 173.415 176.000 -0.005 0.000 1.005 23 Q CA -2.414 53.385 55.803 -0.005 0.000 0.912 23 Q CB 1.163 29.896 28.738 -0.007 0.000 1.223 23 Q HN -0.142 nan 8.270 nan 0.000 0.459 24 P HA 0.133 nan 4.420 nan 0.000 0.272 24 P C -0.875 176.419 177.300 -0.009 0.000 1.223 24 P CA -0.070 63.026 63.100 -0.006 0.000 0.784 24 P CB 0.527 32.223 31.700 -0.006 0.000 0.923 25 I N -2.509 118.054 120.570 -0.012 0.000 3.108 25 I HA 0.539 4.709 4.170 0.000 0.000 0.312 25 I C -0.254 175.854 176.117 -0.016 0.000 1.095 25 I CA -1.295 59.997 61.300 -0.013 0.000 1.000 25 I CB 1.720 39.711 38.000 -0.014 0.000 1.229 25 I HN 0.060 nan 8.210 nan 0.000 0.454 26 E N 1.925 122.116 120.200 -0.015 0.000 2.398 26 E HA 0.068 4.418 4.350 0.000 0.000 0.263 26 E C 1.038 177.626 176.600 -0.020 0.000 1.046 26 E CA -0.166 56.224 56.400 -0.016 0.000 0.908 26 E CB 1.818 31.510 29.700 -0.014 0.000 0.963 26 E HN 0.582 nan 8.360 nan 0.000 0.431 27 V N 2.371 122.273 119.914 -0.020 0.000 2.469 27 V HA -0.316 3.804 4.120 0.000 0.000 0.251 27 V C 2.133 178.212 176.094 -0.025 0.000 1.064 27 V CA 2.458 64.744 62.300 -0.024 0.000 1.066 27 V CB -0.709 31.104 31.823 -0.018 0.000 0.667 27 V HN 0.800 nan 8.190 nan 0.000 0.461 28 A N -0.433 122.375 122.820 -0.020 0.000 1.930 28 A HA -0.222 4.098 4.320 0.000 0.000 0.217 28 A C 2.016 179.588 177.584 -0.020 0.000 1.175 28 A CA 1.876 53.902 52.037 -0.019 0.000 0.627 28 A CB -0.441 18.551 19.000 -0.014 0.000 0.815 28 A HN 0.561 nan 8.150 nan 0.000 0.443 29 D N -0.329 120.059 120.400 -0.020 0.000 2.162 29 D HA -0.061 4.579 4.640 0.000 0.000 0.203 29 D C 1.856 178.142 176.300 -0.023 0.000 0.967 29 D CA 1.074 55.063 54.000 -0.019 0.000 0.840 29 D CB -0.191 40.600 40.800 -0.016 0.000 0.972 29 D HN 0.468 nan 8.370 nan 0.000 0.482 30 K N 0.546 120.928 120.400 -0.029 0.000 2.057 30 K HA -0.047 4.273 4.320 0.000 0.000 0.207 30 K C 2.278 178.849 176.600 -0.049 0.000 1.049 30 K CA 0.643 56.906 56.287 -0.039 0.000 0.931 30 K CB 0.033 32.504 32.500 -0.049 0.000 0.714 30 K HN 0.124 nan 8.250 nan 0.000 0.440 31 I N 0.642 121.182 120.570 -0.050 0.000 2.179 31 I HA -0.278 3.892 4.170 0.000 0.000 0.242 31 I C 2.555 178.649 176.117 -0.038 0.000 1.088 31 I CA 0.987 62.253 61.300 -0.056 0.000 1.357 31 I CB -0.142 37.829 38.000 -0.048 0.000 1.051 31 I HN 0.080 nan 8.210 nan 0.000 0.409 32 R N 1.427 121.911 120.500 -0.026 0.000 2.091 32 R HA -0.150 4.190 4.340 0.000 0.000 0.238 32 R C 2.171 178.465 176.300 -0.011 0.000 1.136 32 R CA 1.576 57.666 56.100 -0.016 0.000 0.959 32 R CB -0.935 29.357 30.300 -0.013 0.000 0.856 32 R HN 0.319 nan 8.270 nan 0.000 0.437 33 L N -0.227 120.988 121.223 -0.013 0.000 1.971 33 L HA -0.228 4.113 4.340 0.000 0.000 0.215 33 L C 2.055 178.928 176.870 0.005 0.000 1.072 33 L CA 2.084 56.920 54.840 -0.006 0.000 0.758 33 L CB -0.545 41.508 42.059 -0.010 0.000 0.889 33 L HN 0.145 nan 8.230 nan 0.000 0.433 34 V N 0.044 119.958 119.914 -0.000 0.000 2.332 34 V HA -0.316 3.804 4.120 0.000 0.000 0.248 34 V C 2.165 178.292 176.094 0.054 0.000 1.055 34 V CA 2.070 64.386 62.300 0.028 0.000 1.038 34 V CB -0.661 31.155 31.823 -0.011 0.000 0.651 34 V HN 0.492 nan 8.190 nan 0.000 0.450 35 D N -0.133 120.280 120.400 0.021 0.000 2.117 35 D HA -0.140 4.500 4.640 0.000 0.000 0.198 35 D C 1.949 178.270 176.300 0.036 0.000 0.982 35 D CA 1.236 55.253 54.000 0.029 0.000 0.828 35 D CB -0.338 40.465 40.800 0.005 0.000 0.967 35 D HN 0.407 nan 8.370 nan 0.000 0.464 36 D N 0.077 120.490 120.400 0.023 0.000 2.144 36 D HA -0.078 4.562 4.640 0.000 0.000 0.199 36 D C 2.319 178.636 176.300 0.028 0.000 0.984 36 D CA 0.388 54.400 54.000 0.019 0.000 0.834 36 D CB -0.217 40.586 40.800 0.004 0.000 0.955 36 D HN 0.240 nan 8.370 nan 0.000 0.465 37 L N 0.492 121.737 121.223 0.037 0.000 2.093 37 L HA -0.121 4.220 4.340 0.000 0.000 0.208 37 L C 2.471 179.373 176.870 0.053 0.000 1.085 37 L CA 0.768 55.634 54.840 0.043 0.000 0.755 37 L CB -0.274 41.813 42.059 0.048 0.000 0.904 37 L HN -0.078 nan 8.230 nan 0.000 0.435 38 S N 0.033 115.781 115.700 0.080 0.000 2.382 38 S HA -0.136 4.334 4.470 0.000 0.000 0.228 38 S C 2.170 176.811 174.600 0.069 0.000 1.027 38 S CA 1.160 59.417 58.200 0.095 0.000 0.991 38 S CB -0.253 63.051 63.200 0.173 0.000 0.823 38 S HN 0.491 nan 8.310 nan 0.000 0.469 39 A N 1.172 124.027 122.820 0.058 0.000 2.067 39 A HA 0.240 4.560 4.320 0.000 0.000 0.219 39 A C 2.146 179.757 177.584 0.045 0.000 1.158 39 A CA 1.342 53.408 52.037 0.048 0.000 0.661 39 A CB -0.670 18.355 19.000 0.041 0.000 0.801 39 A HN 0.493 nan 8.150 nan 0.000 0.452 40 A N -1.715 121.129 122.820 0.040 0.000 2.206 40 A HA 0.383 4.703 4.320 0.000 0.000 0.211 40 A C 1.812 179.416 177.584 0.034 0.000 1.158 40 A CA 1.287 53.345 52.037 0.036 0.000 0.761 40 A CB -0.845 18.172 19.000 0.028 0.000 0.801 40 A HN 1.834 nan 8.150 nan 0.000 0.473 41 G N -1.621 107.201 108.800 0.036 0.000 2.141 41 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 41 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 41 G C 0.063 174.979 174.900 0.027 0.000 0.984 41 G CA 0.110 45.230 45.100 0.034 0.000 0.660 41 G HN 0.409 nan 8.290 nan 0.000 0.525 42 L N 1.186 122.424 121.223 0.025 0.000 2.456 42 L HA 0.368 4.708 4.340 0.000 0.000 0.272 42 L C 1.458 178.329 176.870 0.003 0.000 1.189 42 L CA 0.551 55.406 54.840 0.025 0.000 0.846 42 L CB 0.668 42.747 42.059 0.034 0.000 1.111 42 L HN 0.370 nan 8.230 nan 0.000 0.475 43 D N 1.028 121.444 120.400 0.026 0.000 2.395 43 D HA -0.018 4.622 4.640 0.000 0.000 0.213 43 D C -0.438 175.866 176.300 0.007 0.000 1.110 43 D CA 0.053 54.053 54.000 -0.000 0.000 0.835 43 D CB 0.059 40.884 40.800 0.041 0.000 0.965 43 D HN 0.353 nan 8.370 nan 0.000 0.505 44 Y N 0.111 120.356 120.300 -0.091 0.000 2.330 44 Y HA 0.465 5.015 4.550 0.000 0.000 0.324 44 Y C -1.692 174.170 175.900 -0.063 0.000 1.093 44 Y CA -1.007 57.046 58.100 -0.078 0.000 1.103 44 Y CB 1.195 39.656 38.460 0.002 0.000 1.183 44 Y HN -0.205 nan 8.280 nan 0.000 0.433 45 I N 5.268 125.796 120.570 -0.070 0.000 2.499 45 I HA 0.253 4.423 4.170 0.000 0.000 0.288 45 I C -0.761 175.409 176.117 0.089 0.000 1.048 45 I CA -0.754 60.588 61.300 0.069 0.000 1.062 45 I CB 2.191 40.186 38.000 -0.008 0.000 1.238 45 I HN 0.560 nan 8.210 nan 0.000 0.426 46 E N 4.756 125.107 120.200 0.252 0.000 2.052 46 E HA 0.201 4.551 4.350 0.000 0.000 0.283 46 E C 0.324 177.021 176.600 0.161 0.000 1.071 46 E CA -0.197 56.364 56.400 0.269 0.000 0.851 46 E CB 1.133 31.044 29.700 0.352 0.000 1.066 46 E HN 0.516 nan 8.360 nan 0.000 0.396 47 V N 3.583 123.568 119.914 0.117 0.000 2.535 47 V HA 0.172 4.292 4.120 0.000 0.000 0.246 47 V C 0.971 177.022 176.094 -0.072 0.000 1.045 47 V CA 1.347 63.594 62.300 -0.089 0.000 1.058 47 V CB 0.198 31.699 31.823 -0.537 0.000 0.689 47 V HN 0.777 nan 8.190 nan 0.000 0.461 48 G N -1.421 107.430 108.800 0.085 0.000 2.427 48 G HA2 0.493 4.453 3.960 0.000 0.000 0.306 48 G HA3 0.493 4.453 3.960 0.000 0.000 0.306 48 G C -1.382 173.575 174.900 0.095 0.000 1.280 48 G CA 0.399 45.525 45.100 0.043 0.000 0.837 48 G HN 0.130 nan 8.290 nan 0.000 0.482 49 S N -1.655 113.988 115.700 -0.096 0.000 2.541 49 S HA 0.692 5.162 4.470 0.000 0.000 0.271 49 S C -1.344 173.073 174.600 -0.306 0.000 1.133 49 S CA -0.540 57.645 58.200 -0.025 0.000 0.876 49 S CB 1.185 64.425 63.200 0.066 0.000 1.105 49 S HN 0.602 nan 8.310 nan 0.000 0.470 50 F N 2.420 122.468 119.950 0.163 0.000 2.772 50 F HA 0.352 4.879 4.527 0.000 0.000 0.302 50 F C 0.768 176.656 175.800 0.146 0.000 1.136 50 F CA -0.303 57.772 58.000 0.125 0.000 1.322 50 F CB 0.769 39.819 39.000 0.083 0.000 0.967 50 F HN 0.396 nan 8.300 nan 0.000 0.513 51 V N 0.693 120.755 119.914 0.246 0.000 3.032 51 V HA 0.011 4.131 4.120 0.000 0.000 0.307 51 V C 0.723 176.921 176.094 0.173 0.000 1.097 51 V CA 0.070 62.511 62.300 0.236 0.000 1.191 51 V CB 0.903 32.856 31.823 0.216 0.000 0.964 51 V HN 0.286 nan 8.190 nan 0.000 0.494 52 S N 7.898 123.708 115.700 0.184 0.000 2.481 52 S HA 0.146 4.616 4.470 0.000 0.000 0.282 52 S C -1.643 172.932 174.600 -0.041 0.000 1.243 52 S CA -0.429 57.790 58.200 0.031 0.000 1.078 52 S CB 0.944 64.094 63.200 -0.083 0.000 0.916 52 S HN 0.768 nan 8.310 nan 0.000 0.495 53 P HA -0.153 nan 4.420 nan 0.000 0.220 53 P C 1.408 178.625 177.300 -0.138 0.000 1.144 53 P CA 0.786 63.847 63.100 -0.066 0.000 0.800 53 P CB 0.184 31.848 31.700 -0.060 0.000 0.772 54 K N -0.974 119.241 120.400 -0.309 0.000 2.089 54 K HA -0.201 4.119 4.320 0.000 0.000 0.210 54 K C 1.516 177.860 176.600 -0.426 0.000 1.048 54 K CA 1.913 57.881 56.287 -0.533 0.000 0.926 54 K CB -0.493 31.422 32.500 -0.975 0.000 0.714 54 K HN 0.247 nan 8.250 nan 0.000 0.448 55 W N -0.158 121.153 121.300 0.018 0.000 2.630 55 W HA 0.108 4.768 4.660 0.000 0.000 0.271 55 W C 0.693 177.216 176.519 0.007 0.000 1.244 55 W CA -0.519 56.834 57.345 0.013 0.000 1.353 55 W CB 0.556 30.027 29.460 0.019 0.000 1.080 55 W HN -0.125 nan 8.180 nan 0.000 0.594 56 V N 1.918 121.944 119.914 0.187 0.000 2.383 56 V HA 0.333 4.453 4.120 0.000 0.000 0.264 56 V C -1.620 174.499 176.094 0.042 0.000 1.001 56 V CA -2.443 59.922 62.300 0.109 0.000 0.828 56 V CB 1.116 33.005 31.823 0.110 0.000 1.069 56 V HN -0.225 nan 8.190 nan 0.000 0.451 57 P HA -0.198 nan 4.420 nan 0.000 0.217 57 P C 1.257 178.555 177.300 -0.004 0.000 1.148 57 P CA 1.478 64.577 63.100 -0.001 0.000 0.828 57 P CB 0.405 32.105 31.700 0.000 0.000 0.783 58 Q N -1.162 118.641 119.800 0.006 0.000 2.197 58 Q HA -0.102 4.239 4.340 0.000 0.000 0.207 58 Q C 2.059 178.052 176.000 -0.011 0.000 0.984 58 Q CA 1.516 57.319 55.803 -0.001 0.000 0.869 58 Q CB -0.628 28.114 28.738 0.007 0.000 0.906 58 Q HN 0.240 nan 8.270 nan 0.000 0.426 59 M N -0.537 119.056 119.600 -0.012 0.000 2.502 59 M HA 0.251 4.731 4.480 0.000 0.000 0.243 59 M C 0.286 176.546 176.300 -0.066 0.000 1.130 59 M CA -0.045 55.233 55.300 -0.038 0.000 1.055 59 M CB -0.647 31.938 32.600 -0.025 0.000 1.457 59 M HN 0.052 nan 8.290 nan 0.000 0.488 60 A N 0.428 123.221 122.820 -0.046 0.000 2.587 60 A HA 0.346 4.667 4.320 0.000 0.000 0.233 60 A C 1.488 179.042 177.584 -0.049 0.000 1.049 60 A CA 1.097 53.106 52.037 -0.047 0.000 0.754 60 A CB -0.523 18.457 19.000 -0.034 0.000 0.977 60 A HN 0.875 nan 8.150 nan 0.000 0.509 61 G N 1.323 110.099 108.800 -0.041 0.000 2.148 61 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 61 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 61 G C 1.167 176.049 174.900 -0.031 0.000 0.981 61 G CA 0.959 46.045 45.100 -0.023 0.000 0.670 61 G HN 1.128 nan 8.290 nan 0.000 0.528 62 S N 0.280 115.919 115.700 -0.102 0.000 2.374 62 S HA -0.043 4.428 4.470 0.000 0.000 0.227 62 S C 2.844 177.510 174.600 0.111 0.000 1.037 62 S CA 2.141 60.261 58.200 -0.134 0.000 1.024 62 S CB -0.416 62.483 63.200 -0.502 0.000 0.861 62 S HN 1.535 nan 8.310 nan 0.000 0.456 63 A N 1.406 124.326 122.820 0.166 0.000 1.908 63 A HA -0.173 4.147 4.320 0.000 0.000 0.218 63 A C 2.037 179.751 177.584 0.217 0.000 1.181 63 A CA 1.810 54.043 52.037 0.327 0.000 0.627 63 A CB -0.632 18.535 19.000 0.278 0.000 0.818 63 A HN 0.407 nan 8.150 nan 0.000 0.445 64 E N -0.295 119.974 120.200 0.115 0.000 2.110 64 E HA -0.086 4.264 4.350 0.000 0.000 0.193 64 E C 2.001 178.630 176.600 0.049 0.000 0.988 64 E CA 1.125 57.565 56.400 0.066 0.000 0.804 64 E CB -0.548 29.170 29.700 0.030 0.000 0.745 64 E HN 0.370 nan 8.360 nan 0.000 0.458 65 V N 0.321 120.253 119.914 0.029 0.000 2.261 65 V HA -0.253 3.868 4.120 0.000 0.000 0.246 65 V C 1.913 177.958 176.094 -0.082 0.000 1.047 65 V CA 1.764 64.031 62.300 -0.056 0.000 1.015 65 V CB -0.610 31.135 31.823 -0.129 0.000 0.642 65 V HN 0.205 nan 8.190 nan 0.000 0.446 66 F N 0.702 120.653 119.950 0.001 0.000 2.161 66 F HA -0.205 4.323 4.527 0.000 0.000 0.300 66 F C 2.425 178.200 175.800 -0.041 0.000 1.089 66 F CA 1.598 59.593 58.000 -0.008 0.000 1.282 66 F CB -0.535 38.507 39.000 0.070 0.000 1.010 66 F HN 0.106 nan 8.300 nan 0.000 0.485 67 A N -0.425 122.490 122.820 0.159 0.000 1.968 67 A HA 0.035 4.355 4.320 0.000 0.000 0.217 67 A C 2.430 180.024 177.584 0.017 0.000 1.169 67 A CA 1.542 53.623 52.037 0.073 0.000 0.638 67 A CB -1.327 17.711 19.000 0.063 0.000 0.812 67 A HN 0.392 nan 8.150 nan 0.000 0.446 68 G N 0.103 108.901 108.800 -0.003 0.000 2.539 68 G HA2 0.248 4.209 3.960 0.000 0.000 0.215 68 G HA3 0.248 4.209 3.960 0.000 0.000 0.215 68 G C 0.819 175.684 174.900 -0.059 0.000 1.141 68 G CA 0.452 45.535 45.100 -0.028 0.000 0.806 68 G HN 0.682 nan 8.290 nan 0.000 0.533 69 I N -1.446 119.062 120.570 -0.103 0.000 2.696 69 I HA 0.385 4.555 4.170 0.000 0.000 0.284 69 I C 0.405 176.435 176.117 -0.145 0.000 1.129 69 I CA -0.863 60.349 61.300 -0.147 0.000 1.410 69 I CB 0.881 38.730 38.000 -0.252 0.000 1.399 69 I HN -0.167 nan 8.210 nan 0.000 0.579 70 R N 5.441 125.876 120.500 -0.107 0.000 2.272 70 R HA 0.155 4.495 4.340 0.000 0.000 0.334 70 R C -0.588 175.635 176.300 -0.129 0.000 1.117 70 R CA -0.264 55.787 56.100 -0.081 0.000 0.966 70 R CB 0.307 30.591 30.300 -0.027 0.000 1.049 70 R HN 0.711 nan 8.270 nan 0.000 0.477 71 Q N 4.147 123.821 119.800 -0.210 0.000 2.307 71 Q HA 0.130 4.470 4.340 0.000 0.000 0.259 71 Q C -0.448 175.576 176.000 0.040 0.000 0.998 71 Q CA -0.052 55.560 55.803 -0.318 0.000 0.923 71 Q CB 1.434 29.926 28.738 -0.410 0.000 1.196 71 Q HN 0.332 nan 8.270 nan 0.000 0.416 72 R N 3.265 123.918 120.500 0.255 0.000 2.390 72 R HA 0.100 4.440 4.340 0.000 0.000 0.291 72 R C -1.552 174.874 176.300 0.211 0.000 1.070 72 R CA -1.528 54.692 56.100 0.199 0.000 1.014 72 R CB 0.368 30.774 30.300 0.176 0.000 1.007 72 R HN 0.433 nan 8.270 nan 0.000 0.466 73 P HA -0.132 nan 4.420 nan 0.000 0.218 73 P C 0.852 178.201 177.300 0.082 0.000 1.148 73 P CA 1.106 64.264 63.100 0.098 0.000 0.822 73 P CB 0.279 32.017 31.700 0.063 0.000 0.784 74 G N -1.291 107.549 108.800 0.067 0.000 3.088 74 G HA2 0.152 4.112 3.960 0.000 0.000 0.212 74 G HA3 0.152 4.112 3.960 0.000 0.000 0.212 74 G C 0.074 174.979 174.900 0.009 0.000 1.173 74 G CA 0.035 45.159 45.100 0.039 0.000 0.779 74 G HN 0.157 nan 8.290 nan 0.000 0.540 75 V N 0.632 120.539 119.914 -0.011 0.000 2.483 75 V HA 0.499 4.619 4.120 0.000 0.000 0.295 75 V C 0.328 176.241 176.094 -0.302 0.000 1.035 75 V CA -0.771 61.415 62.300 -0.191 0.000 0.896 75 V CB 1.657 33.277 31.823 -0.338 0.000 0.986 75 V HN 0.149 nan 8.190 nan 0.000 0.447 76 T N 3.840 118.171 114.554 -0.372 0.000 2.771 76 T HA 0.507 4.858 4.350 0.000 0.000 0.291 76 T C -0.983 173.341 174.700 -0.626 0.000 0.954 76 T CA -0.123 61.741 62.100 -0.393 0.000 1.045 76 T CB 0.115 68.784 68.868 -0.331 0.000 0.917 76 T HN 0.440 nan 8.240 nan 0.000 0.484 77 Y N 3.394 123.633 120.300 -0.101 0.000 2.478 77 Y HA 0.602 5.152 4.550 0.000 0.000 0.329 77 Y C 0.639 176.631 175.900 0.153 0.000 0.967 77 Y CA -0.882 57.224 58.100 0.010 0.000 1.255 77 Y CB 0.803 39.338 38.460 0.125 0.000 1.103 77 Y HN 0.972 nan 8.280 nan 0.000 0.497 78 A N 2.258 125.161 122.820 0.140 0.000 2.269 78 A HA 0.957 5.277 4.320 0.000 0.000 0.319 78 A C -0.590 177.270 177.584 0.460 0.000 1.110 78 A CA -0.328 51.850 52.037 0.234 0.000 0.847 78 A CB 0.828 19.904 19.000 0.127 0.000 1.161 78 A HN 0.739 nan 8.150 nan 0.000 0.497 79 A N 0.184 123.272 122.820 0.446 0.000 2.515 79 A HA 0.630 4.950 4.320 0.000 0.000 0.298 79 A C -1.003 176.835 177.584 0.423 0.000 1.059 79 A CA -0.516 51.822 52.037 0.503 0.000 0.698 79 A CB 0.961 20.360 19.000 0.664 0.000 1.289 79 A HN 1.209 nan 8.150 nan 0.000 0.404 80 L N 1.612 123.072 121.223 0.395 0.000 2.367 80 L HA 0.573 4.913 4.340 0.000 0.000 0.275 80 L C 0.422 177.549 176.870 0.428 0.000 1.129 80 L CA 0.732 55.800 54.840 0.381 0.000 0.839 80 L CB 1.190 43.439 42.059 0.317 0.000 1.133 80 L HN 0.917 nan 8.230 nan 0.000 0.453 81 A N 6.227 129.292 122.820 0.407 0.000 2.545 81 A HA 0.631 4.951 4.320 0.000 0.000 0.300 81 A C -2.201 175.657 177.584 0.457 0.000 1.252 81 A CA -0.950 51.336 52.037 0.414 0.000 0.753 81 A CB 0.594 19.827 19.000 0.388 0.000 1.144 81 A HN 0.627 nan 8.150 nan 0.000 0.457 82 P HA 0.065 nan 4.420 nan 0.000 0.245 82 P C -0.269 177.257 177.300 0.377 0.000 1.206 82 P CA 0.844 64.301 63.100 0.595 0.000 0.781 82 P CB 0.110 32.145 31.700 0.558 0.000 0.994 83 N N -3.049 115.834 118.700 0.305 0.000 3.339 83 N HA 0.062 4.802 4.740 0.000 0.000 0.275 83 N C 0.145 175.765 175.510 0.184 0.000 1.514 83 N CA -0.870 52.257 53.050 0.130 0.000 0.879 83 N CB -0.258 38.274 38.487 0.076 0.000 1.557 83 N HN -0.337 nan 8.380 nan 0.000 0.524 84 L N 0.102 121.394 121.223 0.115 0.000 2.017 84 L HA -0.136 4.204 4.340 0.000 0.000 0.208 84 L C 2.284 179.256 176.870 0.171 0.000 1.073 84 L CA 2.152 57.080 54.840 0.146 0.000 0.745 84 L CB -0.378 41.729 42.059 0.081 0.000 0.894 84 L HN 0.838 nan 8.230 nan 0.000 0.432 85 K N -0.812 119.660 120.400 0.121 0.000 2.148 85 K HA -0.097 4.223 4.320 0.000 0.000 0.204 85 K C 1.888 178.543 176.600 0.092 0.000 1.050 85 K CA 1.373 57.715 56.287 0.092 0.000 0.942 85 K CB -0.646 31.901 32.500 0.078 0.000 0.724 85 K HN 0.263 nan 8.250 nan 0.000 0.446 86 G N 1.168 110.062 108.800 0.157 0.000 2.421 86 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 86 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 86 G C 1.281 176.230 174.900 0.081 0.000 1.171 86 G CA 0.629 45.849 45.100 0.200 0.000 0.775 86 G HN 0.379 nan 8.290 nan 0.000 0.543 87 F N 1.740 121.697 119.950 0.011 0.000 2.095 87 F HA -0.072 4.455 4.527 0.000 0.000 0.298 87 F C 2.652 178.337 175.800 -0.192 0.000 1.104 87 F CA 2.170 60.126 58.000 -0.073 0.000 1.232 87 F CB -0.195 38.797 39.000 -0.013 0.000 0.987 87 F HN 0.276 nan 8.300 nan 0.000 0.475 88 E N 0.172 120.257 120.200 -0.192 0.000 2.077 88 E HA -0.187 4.163 4.350 0.000 0.000 0.193 88 E C 2.382 178.730 176.600 -0.421 0.000 0.989 88 E CA 1.038 57.253 56.400 -0.309 0.000 0.800 88 E CB -0.461 29.192 29.700 -0.079 0.000 0.746 88 E HN 0.507 nan 8.360 nan 0.000 0.452 89 A N 1.462 124.066 122.820 -0.359 0.000 1.933 89 A HA -0.131 4.189 4.320 0.000 0.000 0.218 89 A C 2.381 179.395 177.584 -0.951 0.000 1.175 89 A CA 1.676 53.456 52.037 -0.428 0.000 0.628 89 A CB -0.633 18.283 19.000 -0.140 0.000 0.814 89 A HN 0.297 nan 8.150 nan 0.000 0.444 90 A N -0.590 121.423 122.820 -1.345 0.000 1.877 90 A HA -0.028 4.292 4.320 0.000 0.000 0.216 90 A C 2.096 179.102 177.584 -0.964 0.000 1.186 90 A CA 1.694 52.810 52.037 -1.536 0.000 0.620 90 A CB -0.653 17.728 19.000 -1.031 0.000 0.822 90 A HN 0.522 nan 8.150 nan 0.000 0.443 91 L N 0.044 120.699 121.223 -0.946 0.000 1.990 91 L HA -0.210 4.130 4.340 0.000 0.000 0.213 91 L C 2.366 178.940 176.870 -0.493 0.000 1.072 91 L CA 2.718 57.107 54.840 -0.752 0.000 0.755 91 L CB -0.752 40.777 42.059 -0.884 0.000 0.889 91 L HN 0.537 nan 8.230 nan 0.000 0.432 92 E N -0.844 119.092 120.200 -0.439 0.000 2.171 92 E HA -0.187 4.163 4.350 0.000 0.000 0.197 92 E C 1.922 178.376 176.600 -0.245 0.000 0.997 92 E CA 1.611 57.842 56.400 -0.281 0.000 0.810 92 E CB -0.203 29.363 29.700 -0.223 0.000 0.738 92 E HN 0.499 nan 8.360 nan 0.000 0.467 93 S N -1.202 114.292 115.700 -0.343 0.000 2.593 93 S HA 0.238 4.709 4.470 0.000 0.000 0.217 93 S C 1.118 175.548 174.600 -0.283 0.000 0.966 93 S CA 0.473 58.518 58.200 -0.259 0.000 0.914 93 S CB 0.403 63.465 63.200 -0.231 0.000 0.776 93 S HN 0.545 nan 8.310 nan 0.000 0.523 94 G N 1.401 110.022 108.800 -0.298 0.000 2.160 94 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 94 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 94 G C 0.051 174.804 174.900 -0.247 0.000 1.022 94 G CA -0.065 44.907 45.100 -0.213 0.000 0.741 94 G HN 0.399 nan 8.290 nan 0.000 0.508 95 V N 0.048 119.716 119.914 -0.410 0.000 2.521 95 V HA 0.230 4.350 4.120 0.000 0.000 0.286 95 V C 1.457 177.455 176.094 -0.160 0.000 1.034 95 V CA 0.999 63.075 62.300 -0.373 0.000 1.045 95 V CB 1.385 32.885 31.823 -0.538 0.000 0.974 95 V HN 0.446 nan 8.190 nan 0.000 0.480 96 K N 2.941 123.321 120.400 -0.035 0.000 2.367 96 K HA 0.235 4.556 4.320 0.000 0.000 0.194 96 K C 0.424 177.047 176.600 0.039 0.000 1.027 96 K CA 0.213 56.505 56.287 0.009 0.000 1.075 96 K CB 0.628 33.143 32.500 0.025 0.000 0.845 96 K HN 0.759 nan 8.250 nan 0.000 0.529 97 E N 0.907 121.146 120.200 0.066 0.000 2.321 97 E HA 0.228 4.578 4.350 0.000 0.000 0.281 97 E C -1.485 175.223 176.600 0.179 0.000 0.910 97 E CA -0.812 55.658 56.400 0.117 0.000 0.770 97 E CB 1.857 31.613 29.700 0.093 0.000 1.225 97 E HN -0.047 nan 8.360 nan 0.000 0.417 98 V N 0.149 120.196 119.914 0.222 0.000 3.113 98 V HA 1.030 5.150 4.120 0.000 0.000 0.316 98 V C -0.773 175.469 176.094 0.246 0.000 1.125 98 V CA -0.546 61.909 62.300 0.259 0.000 1.026 98 V CB 1.549 33.549 31.823 0.294 0.000 1.080 98 V HN 0.760 nan 8.190 nan 0.000 0.444 99 A N 1.584 124.563 122.820 0.266 0.000 2.355 99 A HA 0.940 5.261 4.320 0.000 0.000 0.317 99 A C -0.296 177.383 177.584 0.159 0.000 1.094 99 A CA -0.100 52.074 52.037 0.229 0.000 0.764 99 A CB 1.596 20.854 19.000 0.429 0.000 1.230 99 A HN 2.261 nan 8.150 nan 0.000 0.448 100 V N -0.480 119.391 119.914 -0.072 0.000 3.284 100 V HA 1.023 5.143 4.120 0.000 0.000 0.309 100 V C -0.518 175.459 176.094 -0.195 0.000 1.190 100 V CA -0.945 61.054 62.300 -0.503 0.000 1.038 100 V CB 1.360 32.375 31.823 -1.346 0.000 1.198 100 V HN 1.449 nan 8.190 nan 0.000 0.465 101 F N -1.661 118.088 119.950 -0.334 0.000 2.654 101 F HA 1.042 5.569 4.527 0.000 0.000 0.308 101 F C -0.539 175.330 175.800 0.114 0.000 1.108 101 F CA -0.595 57.422 58.000 0.029 0.000 0.957 101 F CB 1.020 40.100 39.000 0.134 0.000 1.309 101 F HN 1.069 nan 8.300 nan 0.000 0.446 102 A N 0.936 123.992 122.820 0.394 0.000 2.588 102 A HA 1.003 5.323 4.320 0.000 0.000 0.290 102 A C -1.835 175.947 177.584 0.329 0.000 1.136 102 A CA -0.523 51.718 52.037 0.341 0.000 0.681 102 A CB 1.127 20.239 19.000 0.187 0.000 1.282 102 A HN 2.055 nan 8.150 nan 0.000 0.421 103 A N -0.910 122.091 122.820 0.301 0.000 2.401 103 A HA 0.770 5.090 4.320 0.000 0.000 0.310 103 A C 0.471 178.171 177.584 0.193 0.000 1.075 103 A CA 0.119 52.317 52.037 0.268 0.000 0.746 103 A CB 1.317 20.583 19.000 0.443 0.000 1.277 103 A HN 2.266 nan 8.150 nan 0.000 0.425 104 A N 0.464 123.353 122.820 0.115 0.000 2.218 104 A HA 0.440 4.761 4.320 0.000 0.000 0.209 104 A C 1.077 178.712 177.584 0.085 0.000 1.168 104 A CA 1.138 53.232 52.037 0.095 0.000 0.804 104 A CB -0.177 18.848 19.000 0.041 0.000 0.834 104 A HN 1.261 nan 8.150 nan 0.000 0.482 105 S N -0.239 115.531 115.700 0.117 0.000 2.498 105 S HA 0.349 4.819 4.470 0.000 0.000 0.317 105 S C 0.611 175.314 174.600 0.172 0.000 1.090 105 S CA -0.599 57.678 58.200 0.128 0.000 1.089 105 S CB 0.708 63.990 63.200 0.138 0.000 0.997 105 S HN 0.298 nan 8.310 nan 0.000 0.470 106 E N 3.742 124.002 120.200 0.100 0.000 2.058 106 E HA -0.149 4.201 4.350 0.000 0.000 0.194 106 E C 2.229 178.876 176.600 0.079 0.000 0.997 106 E CA 1.605 58.049 56.400 0.074 0.000 0.801 106 E CB -0.614 29.098 29.700 0.021 0.000 0.746 106 E HN 0.799 nan 8.360 nan 0.000 0.450 107 A N 0.752 123.627 122.820 0.092 0.000 1.908 107 A HA -0.193 4.127 4.320 0.000 0.000 0.218 107 A C 2.131 179.767 177.584 0.086 0.000 1.181 107 A CA 1.476 53.552 52.037 0.065 0.000 0.627 107 A CB -0.899 18.168 19.000 0.112 0.000 0.818 107 A HN 0.300 nan 8.150 nan 0.000 0.445 108 F N 0.295 120.315 119.950 0.116 0.000 2.186 108 F HA -0.099 4.428 4.527 0.000 0.000 0.299 108 F C 2.722 178.587 175.800 0.108 0.000 1.090 108 F CA 1.599 59.714 58.000 0.191 0.000 1.307 108 F CB -0.198 38.913 39.000 0.186 0.000 1.019 108 F HN 0.237 nan 8.300 nan 0.000 0.489 109 S N -0.176 115.621 115.700 0.162 0.000 2.353 109 S HA -0.237 4.233 4.470 0.000 0.000 0.222 109 S C 2.080 176.646 174.600 -0.057 0.000 1.035 109 S CA 1.549 59.791 58.200 0.069 0.000 1.025 109 S CB -0.366 62.914 63.200 0.135 0.000 0.902 109 S HN 0.457 nan 8.310 nan 0.000 0.440 110 Q N 0.638 120.400 119.800 -0.063 0.000 2.096 110 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 110 Q C 2.425 178.316 176.000 -0.181 0.000 0.982 110 Q CA 1.274 57.014 55.803 -0.105 0.000 0.850 110 Q CB -0.422 28.259 28.738 -0.095 0.000 0.901 110 Q HN 0.494 nan 8.270 nan 0.000 0.422 111 R N 0.260 120.590 120.500 -0.284 0.000 2.073 111 R HA -0.030 4.310 4.340 0.000 0.000 0.229 111 R C 1.845 177.968 176.300 -0.294 0.000 1.120 111 R CA 0.959 56.852 56.100 -0.346 0.000 0.967 111 R CB -0.357 29.573 30.300 -0.617 0.000 0.862 111 R HN 0.249 nan 8.270 nan 0.000 0.436 112 N N 0.969 119.415 118.700 -0.423 0.000 2.250 112 N HA -0.047 4.693 4.740 0.000 0.000 0.181 112 N C 1.495 176.874 175.510 -0.219 0.000 1.017 112 N CA 1.022 53.823 53.050 -0.415 0.000 0.866 112 N CB 0.332 38.331 38.487 -0.813 0.000 0.985 112 N HN 0.358 nan 8.380 nan 0.000 0.429 113 I N -5.969 114.510 120.570 -0.152 0.000 4.390 113 I HA 0.365 4.535 4.170 0.000 0.000 0.334 113 I C -0.585 175.500 176.117 -0.052 0.000 1.379 113 I CA -0.231 61.036 61.300 -0.056 0.000 1.197 113 I CB 0.263 38.313 38.000 0.082 0.000 1.396 113 I HN -0.218 nan 8.210 nan 0.000 0.511 114 N N 1.956 120.606 118.700 -0.083 0.000 2.782 114 N HA -0.158 4.582 4.740 0.000 0.000 0.251 114 N C -0.078 175.405 175.510 -0.045 0.000 1.101 114 N CA 1.268 54.274 53.050 -0.073 0.000 0.764 114 N CB -1.765 36.675 38.487 -0.078 0.000 1.122 114 N HN 0.824 nan 8.380 nan 0.000 0.561 115 C N -3.065 116.221 119.300 -0.025 0.000 3.323 115 C HA 0.805 5.265 4.460 0.000 0.000 0.324 115 C C 0.975 175.974 174.990 0.015 0.000 1.428 115 C CA -0.405 58.609 59.018 -0.006 0.000 1.368 115 C CB 1.327 29.067 27.740 -0.001 0.000 1.731 115 C HN 0.401 nan 8.230 nan 0.000 0.455 116 S N 0.210 115.923 115.700 0.023 0.000 2.634 116 S HA 0.459 4.929 4.470 0.000 0.000 0.261 116 S C 0.905 175.554 174.600 0.082 0.000 1.271 116 S CA -0.385 57.839 58.200 0.040 0.000 0.985 116 S CB 0.113 63.329 63.200 0.026 0.000 0.968 116 S HN 0.720 nan 8.310 nan 0.000 0.568 117 I N 1.093 121.726 120.570 0.105 0.000 2.127 117 I HA -0.202 3.969 4.170 0.000 0.000 0.241 117 I C 2.662 178.889 176.117 0.184 0.000 1.075 117 I CA 1.600 63.001 61.300 0.168 0.000 1.334 117 I CB -0.458 37.655 38.000 0.189 0.000 1.040 117 I HN 0.730 nan 8.210 nan 0.000 0.405 118 K N 0.567 121.068 120.400 0.170 0.000 2.032 118 K HA -0.218 4.102 4.320 0.000 0.000 0.209 118 K C 1.796 178.457 176.600 0.102 0.000 1.048 118 K CA 1.845 58.232 56.287 0.167 0.000 0.927 118 K CB -0.278 32.311 32.500 0.148 0.000 0.712 118 K HN 0.286 nan 8.250 nan 0.000 0.441 119 D N 0.124 120.564 120.400 0.067 0.000 2.116 119 D HA -0.161 4.479 4.640 0.000 0.000 0.193 119 D C 1.995 178.302 176.300 0.012 0.000 0.998 119 D CA 1.261 55.279 54.000 0.030 0.000 0.836 119 D CB -0.340 40.468 40.800 0.014 0.000 0.951 119 D HN 0.052 nan 8.370 nan 0.000 0.449 120 S N -0.573 115.152 115.700 0.042 0.000 2.387 120 S HA -0.015 4.455 4.470 0.000 0.000 0.226 120 S C 2.129 176.773 174.600 0.073 0.000 1.026 120 S CA 0.302 58.510 58.200 0.014 0.000 0.972 120 S CB -0.161 63.108 63.200 0.115 0.000 0.814 120 S HN 0.152 nan 8.310 nan 0.000 0.477 121 L N 0.878 122.185 121.223 0.140 0.000 2.017 121 L HA -0.088 4.252 4.340 0.000 0.000 0.208 121 L C 2.658 179.591 176.870 0.105 0.000 1.073 121 L CA 1.633 56.569 54.840 0.159 0.000 0.745 121 L CB -0.572 41.560 42.059 0.121 0.000 0.894 121 L HN 0.346 nan 8.230 nan 0.000 0.432 122 E N -0.373 119.859 120.200 0.055 0.000 2.110 122 E HA -0.237 4.113 4.350 0.000 0.000 0.193 122 E C 2.301 178.886 176.600 -0.024 0.000 0.988 122 E CA 0.647 57.059 56.400 0.020 0.000 0.804 122 E CB -0.092 29.617 29.700 0.016 0.000 0.745 122 E HN 0.212 nan 8.360 nan 0.000 0.458 123 R N 0.498 120.944 120.500 -0.091 0.000 2.127 123 R HA -0.159 4.181 4.340 0.000 0.000 0.238 123 R C 1.565 177.713 176.300 -0.253 0.000 1.134 123 R CA 1.396 57.370 56.100 -0.211 0.000 0.975 123 R CB -0.380 29.719 30.300 -0.335 0.000 0.865 123 R HN 0.265 nan 8.270 nan 0.000 0.447 124 F N -0.170 119.731 119.950 -0.082 0.000 2.615 124 F HA -0.041 4.486 4.527 0.000 0.000 0.297 124 F C 2.313 178.057 175.800 -0.094 0.000 1.124 124 F CA -0.033 57.904 58.000 -0.105 0.000 1.451 124 F CB 0.205 39.119 39.000 -0.143 0.000 1.103 124 F HN -0.219 nan 8.300 nan 0.000 0.569 125 V N 1.369 121.333 119.914 0.084 0.000 2.250 125 V HA -0.292 3.828 4.120 0.000 0.000 0.250 125 V C -0.306 175.783 176.094 -0.008 0.000 1.060 125 V CA 2.191 64.505 62.300 0.023 0.000 1.030 125 V CB -1.792 30.034 31.823 0.005 0.000 0.643 125 V HN 0.185 nan 8.190 nan 0.000 0.445 126 P HA -0.174 nan 4.420 nan 0.000 0.216 126 P C 1.975 179.229 177.300 -0.077 0.000 1.154 126 P CA 2.024 65.103 63.100 -0.035 0.000 0.865 126 P CB -0.183 31.501 31.700 -0.027 0.000 0.789 127 V N -1.739 118.140 119.914 -0.058 0.000 2.591 127 V HA -0.117 4.003 4.120 0.000 0.000 0.249 127 V C 1.936 177.856 176.094 -0.290 0.000 1.053 127 V CA 1.416 63.603 62.300 -0.189 0.000 1.068 127 V CB -1.176 30.645 31.823 -0.003 0.000 0.689 127 V HN -0.042 nan 8.190 nan 0.000 0.462 128 L N 0.466 121.613 121.223 -0.128 0.000 2.017 128 L HA -0.143 4.197 4.340 0.000 0.000 0.208 128 L C 2.664 179.451 176.870 -0.138 0.000 1.073 128 L CA 2.673 57.438 54.840 -0.124 0.000 0.745 128 L CB -1.333 40.689 42.059 -0.061 0.000 0.894 128 L HN 0.565 nan 8.230 nan 0.000 0.432 129 E N -0.240 119.894 120.200 -0.109 0.000 2.070 129 E HA -0.240 4.110 4.350 0.000 0.000 0.197 129 E C 2.157 178.696 176.600 -0.102 0.000 1.004 129 E CA 1.524 57.873 56.400 -0.086 0.000 0.805 129 E CB 0.128 29.794 29.700 -0.057 0.000 0.744 129 E HN 0.455 nan 8.360 nan 0.000 0.451 130 A N 0.905 123.616 122.820 -0.181 0.000 1.898 130 A HA -0.037 4.283 4.320 0.000 0.000 0.216 130 A C 2.356 179.852 177.584 -0.146 0.000 1.181 130 A CA 1.616 53.572 52.037 -0.136 0.000 0.620 130 A CB -0.666 18.208 19.000 -0.211 0.000 0.819 130 A HN 0.398 nan 8.150 nan 0.000 0.442 131 A N 0.031 122.523 122.820 -0.547 0.000 1.902 131 A HA -0.176 4.144 4.320 0.000 0.000 0.217 131 A C 2.233 179.830 177.584 0.022 0.000 1.181 131 A CA 1.831 53.740 52.037 -0.213 0.000 0.623 131 A CB -0.513 18.334 19.000 -0.255 0.000 0.818 131 A HN 0.593 nan 8.150 nan 0.000 0.443 132 R N -0.365 120.110 120.500 -0.042 0.000 2.091 132 R HA -0.218 4.122 4.340 0.000 0.000 0.238 132 R C 2.351 178.646 176.300 -0.009 0.000 1.136 132 R CA 1.948 58.038 56.100 -0.016 0.000 0.959 132 R CB -0.392 29.887 30.300 -0.036 0.000 0.856 132 R HN 0.676 nan 8.270 nan 0.000 0.437 133 Q N -0.653 119.135 119.800 -0.020 0.000 2.170 133 Q HA -0.175 4.165 4.340 0.000 0.000 0.203 133 Q C 0.799 176.684 176.000 -0.191 0.000 0.976 133 Q CA 1.421 57.160 55.803 -0.107 0.000 0.858 133 Q CB 0.125 28.780 28.738 -0.138 0.000 0.907 133 Q HN 0.606 nan 8.270 nan 0.000 0.433 134 H N -0.462 118.653 119.070 0.075 0.000 2.520 134 H HA 0.121 4.678 4.556 0.000 0.000 0.284 134 H C -0.119 175.249 175.328 0.067 0.000 1.037 134 H CA 0.054 56.156 56.048 0.090 0.000 1.168 134 H CB 0.430 30.293 29.762 0.168 0.000 1.497 134 H HN 0.383 nan 8.280 nan 0.000 0.547 135 Q N 1.038 120.905 119.800 0.111 0.000 2.439 135 Q HA -0.160 4.181 4.340 0.000 0.000 0.325 135 Q C -1.083 174.970 176.000 0.089 0.000 1.372 135 Q CA -0.036 55.807 55.803 0.067 0.000 0.909 135 Q CB -0.865 27.891 28.738 0.029 0.000 1.167 135 Q HN 0.139 nan 8.270 nan 0.000 0.418 136 V N 1.889 121.888 119.914 0.143 0.000 2.394 136 V HA 0.341 4.462 4.120 0.000 0.000 0.282 136 V C 0.662 176.817 176.094 0.102 0.000 1.031 136 V CA -0.428 61.961 62.300 0.147 0.000 0.881 136 V CB 1.600 33.601 31.823 0.297 0.000 0.982 136 V HN 0.289 nan 8.190 nan 0.000 0.451 137 R N 2.432 122.962 120.500 0.049 0.000 2.643 137 R HA 0.389 4.729 4.340 0.000 0.000 0.270 137 R C -0.423 175.968 176.300 0.152 0.000 1.061 137 R CA -0.140 55.977 56.100 0.028 0.000 1.107 137 R CB 1.257 31.451 30.300 -0.176 0.000 0.999 137 R HN 0.539 nan 8.270 nan 0.000 0.460 138 V N 3.261 123.303 119.914 0.214 0.000 2.487 138 V HA 0.402 4.522 4.120 0.000 0.000 0.298 138 V C -0.505 175.708 176.094 0.198 0.000 1.028 138 V CA -0.897 61.514 62.300 0.186 0.000 0.860 138 V CB 1.612 33.463 31.823 0.048 0.000 0.991 138 V HN 0.719 nan 8.190 nan 0.000 0.427 139 R N 4.389 124.959 120.500 0.117 0.000 2.349 139 R HA 0.706 5.046 4.340 0.000 0.000 0.299 139 R C 0.168 176.331 176.300 -0.229 0.000 1.027 139 R CA 0.151 56.151 56.100 -0.166 0.000 0.958 139 R CB 1.534 31.759 30.300 -0.124 0.000 1.047 139 R HN 1.006 nan 8.270 nan 0.000 0.468 140 G N 3.264 111.871 108.800 -0.321 0.000 2.422 140 G HA2 0.318 4.278 3.960 0.000 0.000 0.317 140 G HA3 0.318 4.278 3.960 0.000 0.000 0.317 140 G C -1.419 173.314 174.900 -0.280 0.000 1.210 140 G CA -0.351 44.596 45.100 -0.254 0.000 0.930 140 G HN 0.466 nan 8.290 nan 0.000 0.468 141 Y N 1.376 121.620 120.300 -0.094 0.000 2.310 141 Y HA 0.510 5.060 4.550 0.000 0.000 0.326 141 Y C 0.825 176.697 175.900 -0.047 0.000 1.151 141 Y CA -0.286 57.760 58.100 -0.090 0.000 1.195 141 Y CB 1.558 39.982 38.460 -0.059 0.000 1.210 141 Y HN 0.293 nan 8.280 nan 0.000 0.483 142 I N 2.017 122.641 120.570 0.091 0.000 2.465 142 I HA 0.346 4.516 4.170 0.000 0.000 0.291 142 I C -0.340 175.777 176.117 -0.000 0.000 1.014 142 I CA -0.608 60.729 61.300 0.062 0.000 1.093 142 I CB 1.854 39.865 38.000 0.018 0.000 1.267 142 I HN 0.476 nan 8.210 nan 0.000 0.431 143 S N 2.477 118.176 115.700 -0.001 0.000 2.654 143 S HA 0.276 4.746 4.470 0.000 0.000 0.283 143 S C 0.367 174.828 174.600 -0.232 0.000 1.180 143 S CA -0.343 57.767 58.200 -0.151 0.000 1.021 143 S CB 1.304 64.415 63.200 -0.147 0.000 1.018 143 S HN 0.917 nan 8.310 nan 0.000 0.532 144 C N 0.549 119.632 119.300 -0.362 0.000 4.456 144 C HA -0.128 4.332 4.460 0.000 0.000 0.288 144 C C 1.868 176.756 174.990 -0.170 0.000 1.374 144 C CA 0.415 59.233 59.018 -0.333 0.000 1.956 144 C CB -3.220 24.282 27.740 -0.395 0.000 1.255 144 C HN 0.857 nan 8.230 nan 0.000 0.788 145 V N -2.693 117.145 119.914 -0.128 0.000 2.759 145 V HA -0.013 4.107 4.120 0.000 0.000 0.256 145 V C 1.437 177.508 176.094 -0.040 0.000 1.080 145 V CA 2.366 64.627 62.300 -0.065 0.000 1.101 145 V CB -0.282 31.506 31.823 -0.058 0.000 0.698 145 V HN 0.706 nan 8.190 nan 0.000 0.477 146 L N 0.964 122.156 121.223 -0.052 0.000 3.014 146 L HA 0.762 5.102 4.340 0.000 0.000 0.263 146 L C 0.687 177.512 176.870 -0.075 0.000 1.207 146 L CA 0.415 55.236 54.840 -0.031 0.000 1.017 146 L CB 0.448 42.521 42.059 0.023 0.000 1.360 146 L HN 0.616 nan 8.230 nan 0.000 0.560 147 G N -0.644 108.092 108.800 -0.106 0.000 2.312 147 G HA2 0.061 4.021 3.960 0.000 0.000 0.347 147 G HA3 0.061 4.021 3.960 0.000 0.000 0.347 147 G C -1.845 172.942 174.900 -0.189 0.000 1.564 147 G CA -0.671 44.352 45.100 -0.128 0.000 0.981 147 G HN -0.085 nan 8.290 nan 0.000 0.678 148 C N 3.623 122.820 119.300 -0.170 0.000 2.382 148 C HA 0.852 5.312 4.460 0.000 0.000 0.327 148 C C -0.801 174.033 174.990 -0.260 0.000 1.250 148 C CA -1.774 57.120 59.018 -0.207 0.000 1.707 148 C CB 1.527 29.238 27.740 -0.048 0.000 2.272 148 C HN 0.642 nan 8.230 nan 0.000 0.506 149 P HA -0.053 nan 4.420 nan 0.000 0.228 149 P C 0.313 177.239 177.300 -0.624 0.000 1.151 149 P CA 1.545 64.246 63.100 -0.665 0.000 0.770 149 P CB -0.000 30.915 31.700 -1.309 0.000 0.786 150 Y N -0.822 119.472 120.300 -0.010 0.000 2.539 150 Y HA 0.145 4.695 4.550 0.000 0.000 0.284 150 Y C 2.099 178.009 175.900 0.017 0.000 1.134 150 Y CA 0.423 58.544 58.100 0.035 0.000 1.251 150 Y CB -0.482 38.022 38.460 0.073 0.000 1.260 150 Y HN -0.131 nan 8.280 nan 0.000 0.528 151 D N -1.068 119.419 120.400 0.145 0.000 2.366 151 D HA 0.242 4.883 4.640 0.000 0.000 0.205 151 D C 1.423 177.737 176.300 0.024 0.000 1.022 151 D CA 1.208 55.260 54.000 0.086 0.000 0.868 151 D CB 0.324 41.176 40.800 0.087 0.000 0.953 151 D HN 0.386 nan 8.370 nan 0.000 0.514 152 G N 0.392 109.183 108.800 -0.014 0.000 2.588 152 G HA2 -0.265 3.696 3.960 0.000 0.000 0.273 152 G HA3 -0.265 3.696 3.960 0.000 0.000 0.273 152 G C -0.497 174.374 174.900 -0.048 0.000 1.211 152 G CA -0.085 44.991 45.100 -0.040 0.000 0.958 152 G HN 0.226 nan 8.290 nan 0.000 0.543 153 D N 1.116 121.495 120.400 -0.035 0.000 2.455 153 D HA 0.425 5.066 4.640 0.000 0.000 0.241 153 D C 0.314 176.597 176.300 -0.028 0.000 1.138 153 D CA 0.357 54.336 54.000 -0.035 0.000 0.877 153 D CB 1.493 42.278 40.800 -0.025 0.000 1.187 153 D HN 0.454 nan 8.370 nan 0.000 0.451 154 V N 3.113 123.008 119.914 -0.032 0.000 2.378 154 V HA 0.043 4.164 4.120 0.000 0.000 0.288 154 V C 0.159 176.246 176.094 -0.013 0.000 1.016 154 V CA -1.004 61.283 62.300 -0.022 0.000 0.840 154 V CB 1.643 33.447 31.823 -0.032 0.000 0.994 154 V HN 0.425 nan 8.190 nan 0.000 0.431 155 D N 8.175 128.571 120.400 -0.007 0.000 2.487 155 D HA 0.064 4.704 4.640 0.000 0.000 0.243 155 D C -1.155 175.152 176.300 0.011 0.000 1.154 155 D CA -1.425 52.574 54.000 -0.001 0.000 0.876 155 D CB 1.708 42.506 40.800 -0.005 0.000 1.161 155 D HN 0.248 nan 8.370 nan 0.000 0.478 156 P HA -0.101 nan 4.420 nan 0.000 0.222 156 P C 1.063 178.387 177.300 0.039 0.000 1.147 156 P CA 0.902 64.016 63.100 0.024 0.000 0.790 156 P CB 0.265 31.978 31.700 0.021 0.000 0.780 157 R N -0.185 120.339 120.500 0.040 0.000 2.092 157 R HA -0.137 4.203 4.340 0.000 0.000 0.231 157 R C 2.537 178.897 176.300 0.102 0.000 1.119 157 R CA 1.220 57.358 56.100 0.063 0.000 0.970 157 R CB -0.647 29.681 30.300 0.047 0.000 0.864 157 R HN 0.153 nan 8.270 nan 0.000 0.440 158 Q N 0.863 120.704 119.800 0.069 0.000 2.096 158 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 158 Q C 1.901 177.995 176.000 0.157 0.000 0.982 158 Q CA 1.725 57.579 55.803 0.085 0.000 0.850 158 Q CB -0.099 28.651 28.738 0.019 0.000 0.901 158 Q HN 0.145 nan 8.270 nan 0.000 0.422 159 V N 0.778 120.752 119.914 0.101 0.000 2.407 159 V HA -0.253 3.868 4.120 0.000 0.000 0.248 159 V C 2.313 178.467 176.094 0.099 0.000 1.055 159 V CA 1.686 64.039 62.300 0.089 0.000 1.049 159 V CB -1.394 30.453 31.823 0.039 0.000 0.662 159 V HN 0.524 nan 8.190 nan 0.000 0.455 160 A N -0.816 122.064 122.820 0.101 0.000 1.902 160 A HA -0.281 4.039 4.320 0.000 0.000 0.217 160 A C 1.951 179.594 177.584 0.099 0.000 1.181 160 A CA 1.937 54.020 52.037 0.076 0.000 0.623 160 A CB -0.919 18.124 19.000 0.072 0.000 0.818 160 A HN 0.710 nan 8.150 nan 0.000 0.443 161 W N 0.450 121.745 121.300 -0.009 0.000 2.333 161 W HA -0.238 4.422 4.660 0.000 0.000 0.316 161 W C 2.342 178.858 176.519 -0.005 0.000 1.215 161 W CA 2.993 60.335 57.345 -0.005 0.000 1.278 161 W CB -0.341 29.120 29.460 0.001 0.000 1.154 161 W HN 0.254 nan 8.180 nan 0.000 0.486 162 V N 1.158 121.240 119.914 0.280 0.000 2.515 162 V HA -0.115 4.005 4.120 0.000 0.000 0.250 162 V C 2.022 178.069 176.094 -0.079 0.000 1.058 162 V CA 2.469 64.822 62.300 0.087 0.000 1.064 162 V CB -1.138 30.851 31.823 0.276 0.000 0.675 162 V HN 0.233 nan 8.190 nan 0.000 0.461 163 A N 0.501 123.292 122.820 -0.048 0.000 1.908 163 A HA -0.236 4.084 4.320 0.000 0.000 0.218 163 A C 2.499 179.994 177.584 -0.148 0.000 1.181 163 A CA 2.108 54.090 52.037 -0.091 0.000 0.627 163 A CB -0.812 18.149 19.000 -0.065 0.000 0.818 163 A HN 0.601 nan 8.150 nan 0.000 0.445 164 R N -0.583 119.807 120.500 -0.184 0.000 2.073 164 R HA -0.144 4.196 4.340 0.000 0.000 0.234 164 R C 1.992 178.115 176.300 -0.296 0.000 1.134 164 R CA 1.586 57.550 56.100 -0.227 0.000 0.952 164 R CB -0.249 29.905 30.300 -0.242 0.000 0.850 164 R HN 0.521 nan 8.270 nan 0.000 0.433 165 E N 0.760 120.692 120.200 -0.447 0.000 2.085 165 E HA -0.203 4.147 4.350 0.000 0.000 0.194 165 E C 2.149 178.604 176.600 -0.243 0.000 0.994 165 E CA 1.083 57.228 56.400 -0.426 0.000 0.801 165 E CB -0.270 29.067 29.700 -0.604 0.000 0.743 165 E HN 0.388 nan 8.360 nan 0.000 0.453 166 L N 0.872 121.975 121.223 -0.201 0.000 2.046 166 L HA -0.238 4.103 4.340 0.000 0.000 0.208 166 L C 2.888 179.674 176.870 -0.141 0.000 1.077 166 L CA 1.660 56.409 54.840 -0.153 0.000 0.747 166 L CB -0.524 41.450 42.059 -0.143 0.000 0.896 166 L HN 0.192 nan 8.230 nan 0.000 0.432 167 Q N -0.701 119.013 119.800 -0.143 0.000 2.119 167 Q HA -0.223 4.117 4.340 0.000 0.000 0.201 167 Q C 2.020 177.962 176.000 -0.097 0.000 0.972 167 Q CA 1.142 56.876 55.803 -0.116 0.000 0.847 167 Q CB -0.207 28.465 28.738 -0.110 0.000 0.903 167 Q HN 0.392 nan 8.270 nan 0.000 0.433 168 Q N 0.204 119.933 119.800 -0.118 0.000 2.297 168 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 168 Q C 1.819 177.768 176.000 -0.085 0.000 0.962 168 Q CA 1.036 56.778 55.803 -0.101 0.000 0.879 168 Q CB -0.058 28.607 28.738 -0.122 0.000 0.947 168 Q HN 0.567 nan 8.270 nan 0.000 0.462 169 M N -1.370 118.175 119.600 -0.091 0.000 2.562 169 M HA 0.025 4.506 4.480 0.000 0.000 0.257 169 M C 0.806 177.072 176.300 -0.056 0.000 1.099 169 M CA 1.019 56.277 55.300 -0.070 0.000 1.099 169 M CB 0.391 32.947 32.600 -0.074 0.000 1.427 169 M HN 0.369 nan 8.290 nan 0.000 0.489 170 G N -0.425 108.343 108.800 -0.053 0.000 2.192 170 G HA2 -0.173 3.787 3.960 0.000 0.000 0.193 170 G HA3 -0.173 3.787 3.960 0.000 0.000 0.193 170 G C -0.059 174.836 174.900 -0.007 0.000 0.999 170 G CA -0.673 44.410 45.100 -0.028 0.000 0.659 170 G HN 0.405 nan 8.290 nan 0.000 0.503 171 C N 1.641 120.916 119.300 -0.043 0.000 2.648 171 C HA 0.418 4.878 4.460 0.000 0.000 0.419 171 C C 1.879 176.852 174.990 -0.029 0.000 1.352 171 C CA 0.576 59.564 59.018 -0.050 0.000 1.816 171 C CB -1.099 26.555 27.740 -0.142 0.000 2.598 171 C HN 0.584 nan 8.230 nan 0.000 0.598 172 Y N 0.738 120.999 120.300 -0.064 0.000 2.475 172 Y HA 0.246 4.797 4.550 0.000 0.000 0.289 172 Y C 0.659 176.518 175.900 -0.069 0.000 1.121 172 Y CA 0.495 58.563 58.100 -0.053 0.000 1.257 172 Y CB -0.032 38.411 38.460 -0.028 0.000 1.026 172 Y HN 0.729 nan 8.280 nan 0.000 0.555 173 E N 0.381 120.069 120.200 -0.854 0.000 2.321 173 E HA 0.540 4.890 4.350 0.000 0.000 0.278 173 E C -2.078 174.204 176.600 -0.530 0.000 0.902 173 E CA -0.954 55.003 56.400 -0.738 0.000 0.758 173 E CB 2.426 31.476 29.700 -1.085 0.000 1.213 173 E HN -0.027 nan 8.360 nan 0.000 0.426 174 V N 2.992 122.685 119.914 -0.369 0.000 2.384 174 V HA 0.355 4.475 4.120 0.000 0.000 0.287 174 V C -0.215 175.700 176.094 -0.298 0.000 1.020 174 V CA -0.639 61.480 62.300 -0.302 0.000 0.850 174 V CB 1.505 33.204 31.823 -0.207 0.000 0.987 174 V HN 0.638 nan 8.190 nan 0.000 0.436 175 S N 6.211 121.707 115.700 -0.340 0.000 2.422 175 S HA 0.566 5.036 4.470 0.000 0.000 0.298 175 S C -0.428 174.072 174.600 -0.166 0.000 1.118 175 S CA -0.598 57.430 58.200 -0.287 0.000 1.083 175 S CB 0.074 63.017 63.200 -0.428 0.000 0.971 175 S HN 0.571 nan 8.310 nan 0.000 0.478 176 L N 5.234 126.357 121.223 -0.168 0.000 2.283 176 L HA 0.445 4.785 4.340 0.000 0.000 0.287 176 L C 0.990 177.738 176.870 -0.202 0.000 1.073 176 L CA -0.606 54.139 54.840 -0.159 0.000 0.822 176 L CB 0.704 42.672 42.059 -0.152 0.000 1.186 176 L HN 0.754 nan 8.230 nan 0.000 0.436 177 G N 1.491 110.203 108.800 -0.146 0.000 2.468 177 G HA2 0.195 4.155 3.960 0.000 0.000 0.320 177 G HA3 0.195 4.155 3.960 0.000 0.000 0.320 177 G C -0.561 174.226 174.900 -0.188 0.000 1.137 177 G CA -0.340 44.669 45.100 -0.152 0.000 0.984 177 G HN 0.580 nan 8.290 nan 0.000 0.462 178 D N 2.467 122.764 120.400 -0.173 0.000 2.470 178 D HA 0.130 4.771 4.640 0.000 0.000 0.226 178 D C 1.734 177.872 176.300 -0.270 0.000 1.196 178 D CA -0.233 53.704 54.000 -0.106 0.000 0.979 178 D CB 0.510 41.390 40.800 0.132 0.000 1.059 178 D HN 0.292 nan 8.370 nan 0.000 0.515 179 T N 0.207 114.526 114.554 -0.392 0.000 3.081 179 T HA 0.020 4.371 4.350 0.000 0.000 0.250 179 T C 1.731 176.267 174.700 -0.274 0.000 1.100 179 T CA 0.104 61.812 62.100 -0.652 0.000 1.038 179 T CB -0.358 68.263 68.868 -0.412 0.000 0.962 179 T HN 0.538 nan 8.240 nan 0.000 0.516 180 I N -2.440 118.046 120.570 -0.140 0.000 4.018 180 I HA 0.625 4.795 4.170 0.000 0.000 0.337 180 I C 1.557 177.801 176.117 0.212 0.000 1.327 180 I CA -0.233 61.103 61.300 0.059 0.000 1.100 180 I CB -0.364 37.586 38.000 -0.084 0.000 1.025 180 I HN 0.215 nan 8.210 nan 0.000 0.396 181 G N 2.455 111.356 108.800 0.168 0.000 2.153 181 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 181 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 181 G C 0.808 175.779 174.900 0.118 0.000 0.994 181 G CA 0.624 45.881 45.100 0.263 0.000 0.698 181 G HN 0.714 nan 8.290 nan 0.000 0.521 182 V N -1.753 118.085 119.914 -0.127 0.000 3.461 182 V HA 0.527 4.647 4.120 0.000 0.000 0.267 182 V C 1.575 177.529 176.094 -0.232 0.000 1.186 182 V CA 0.926 62.965 62.300 -0.435 0.000 1.154 182 V CB -0.396 31.165 31.823 -0.436 0.000 0.802 182 V HN 1.120 nan 8.190 nan 0.000 0.474 183 G N 1.306 110.061 108.800 -0.075 0.000 2.503 183 G HA2 0.496 4.456 3.960 0.000 0.000 0.257 183 G HA3 0.496 4.456 3.960 0.000 0.000 0.257 183 G C 0.025 174.903 174.900 -0.037 0.000 1.214 183 G CA 0.589 45.674 45.100 -0.025 0.000 0.839 183 G HN 0.681 nan 8.290 nan 0.000 0.559 184 T N -1.857 112.673 114.554 -0.041 0.000 2.926 184 T HA 0.605 4.956 4.350 0.000 0.000 0.289 184 T C 1.514 176.182 174.700 -0.052 0.000 1.054 184 T CA 0.103 62.175 62.100 -0.048 0.000 1.015 184 T CB 1.668 70.511 68.868 -0.041 0.000 1.167 184 T HN 0.800 nan 8.240 nan 0.000 0.526 185 A N 0.540 123.325 122.820 -0.058 0.000 1.940 185 A HA 0.148 4.469 4.320 0.000 0.000 0.219 185 A C 2.306 179.864 177.584 -0.044 0.000 1.176 185 A CA 2.019 54.015 52.037 -0.067 0.000 0.631 185 A CB -1.648 17.326 19.000 -0.044 0.000 0.814 185 A HN 1.093 nan 8.150 nan 0.000 0.446 186 G N -0.888 107.895 108.800 -0.028 0.000 2.394 186 G HA2 0.106 4.066 3.960 0.000 0.000 0.215 186 G HA3 0.106 4.066 3.960 0.000 0.000 0.215 186 G C 1.711 176.605 174.900 -0.010 0.000 1.165 186 G CA 1.173 46.262 45.100 -0.019 0.000 0.784 186 G HN 0.775 nan 8.290 nan 0.000 0.535 187 A N 0.356 123.172 122.820 -0.008 0.000 1.969 187 A HA 0.033 4.353 4.320 0.000 0.000 0.218 187 A C 2.494 180.093 177.584 0.026 0.000 1.169 187 A CA 2.300 54.339 52.037 0.003 0.000 0.635 187 A CB -0.833 18.164 19.000 -0.005 0.000 0.810 187 A HN 0.275 nan 8.150 nan 0.000 0.445 188 T N -0.027 114.546 114.554 0.031 0.000 2.684 188 T HA -0.172 4.178 4.350 0.000 0.000 0.267 188 T C 2.060 176.802 174.700 0.070 0.000 1.036 188 T CA 1.745 63.893 62.100 0.080 0.000 1.148 188 T CB -0.245 68.635 68.868 0.020 0.000 0.863 188 T HN 0.559 nan 8.240 nan 0.000 0.436 189 R N 0.625 121.139 120.500 0.024 0.000 2.075 189 R HA 0.071 4.412 4.340 0.000 0.000 0.232 189 R C 2.762 179.074 176.300 0.020 0.000 1.126 189 R CA 0.989 57.099 56.100 0.016 0.000 0.963 189 R CB -0.189 30.103 30.300 -0.013 0.000 0.858 189 R HN 0.332 nan 8.270 nan 0.000 0.435 190 R N 0.537 121.047 120.500 0.016 0.000 2.096 190 R HA -0.123 4.217 4.340 0.000 0.000 0.235 190 R C 2.312 178.626 176.300 0.023 0.000 1.127 190 R CA 1.029 57.138 56.100 0.015 0.000 0.968 190 R CB -0.444 29.862 30.300 0.009 0.000 0.861 190 R HN 0.132 nan 8.270 nan 0.000 0.440 191 L N 1.230 122.474 121.223 0.036 0.000 2.017 191 L HA -0.137 4.203 4.340 0.000 0.000 0.208 191 L C 1.994 178.888 176.870 0.039 0.000 1.073 191 L CA 1.669 56.534 54.840 0.042 0.000 0.745 191 L CB -0.304 41.793 42.059 0.063 0.000 0.894 191 L HN 0.075 nan 8.230 nan 0.000 0.432 192 I N -0.209 120.392 120.570 0.052 0.000 2.208 192 I HA -0.317 3.853 4.170 0.000 0.000 0.245 192 I C 2.561 178.690 176.117 0.020 0.000 1.097 192 I CA 1.802 63.127 61.300 0.040 0.000 1.363 192 I CB -0.472 37.562 38.000 0.058 0.000 1.051 192 I HN 0.484 nan 8.210 nan 0.000 0.413 193 E N 1.524 121.735 120.200 0.018 0.000 2.051 193 E HA -0.258 4.092 4.350 0.000 0.000 0.192 193 E C 2.246 178.852 176.600 0.010 0.000 0.991 193 E CA 1.537 57.943 56.400 0.010 0.000 0.799 193 E CB -0.115 29.590 29.700 0.007 0.000 0.748 193 E HN 0.453 nan 8.360 nan 0.000 0.449 194 A N 0.558 123.387 122.820 0.015 0.000 1.902 194 A HA -0.136 4.184 4.320 0.000 0.000 0.217 194 A C 2.448 180.042 177.584 0.016 0.000 1.181 194 A CA 1.635 53.682 52.037 0.018 0.000 0.623 194 A CB -0.708 18.306 19.000 0.023 0.000 0.818 194 A HN 0.246 nan 8.150 nan 0.000 0.443 195 V N -0.271 119.650 119.914 0.012 0.000 2.427 195 V HA -0.169 3.952 4.120 0.000 0.000 0.248 195 V C 2.891 178.978 176.094 -0.011 0.000 1.051 195 V CA 1.653 63.954 62.300 0.001 0.000 1.048 195 V CB -1.078 30.741 31.823 -0.007 0.000 0.666 195 V HN 0.590 nan 8.190 nan 0.000 0.456 196 A N -0.520 122.295 122.820 -0.009 0.000 2.216 196 A HA -0.112 4.208 4.320 0.000 0.000 0.214 196 A C 2.333 179.910 177.584 -0.011 0.000 1.160 196 A CA 1.531 53.559 52.037 -0.014 0.000 0.725 196 A CB -0.448 18.546 19.000 -0.010 0.000 0.784 196 A HN 0.495 nan 8.150 nan 0.000 0.472 197 S N -0.434 115.264 115.700 -0.004 0.000 2.481 197 S HA -0.031 4.439 4.470 0.000 0.000 0.231 197 S C 1.527 176.123 174.600 -0.006 0.000 0.996 197 S CA 1.083 59.282 58.200 -0.001 0.000 0.942 197 S CB 0.010 63.214 63.200 0.008 0.000 0.768 197 S HN 0.631 nan 8.310 nan 0.000 0.520 198 E N -0.124 120.068 120.200 -0.014 0.000 2.367 198 E HA 0.226 4.577 4.350 0.000 0.000 0.204 198 E C 0.226 176.800 176.600 -0.043 0.000 0.840 198 E CA 0.296 56.680 56.400 -0.027 0.000 1.051 198 E CB 0.670 30.353 29.700 -0.029 0.000 1.051 198 E HN 0.299 nan 8.360 nan 0.000 0.509 199 V N 2.629 122.516 119.914 -0.045 0.000 2.577 199 V HA 0.470 4.590 4.120 0.000 0.000 0.303 199 V C -2.885 173.179 176.094 -0.049 0.000 1.042 199 V CA -2.489 59.777 62.300 -0.056 0.000 0.872 199 V CB 2.444 34.220 31.823 -0.078 0.000 0.998 199 V HN -0.151 nan 8.190 nan 0.000 0.423 200 P HA 0.240 nan 4.420 nan 0.000 0.269 200 P C 0.399 177.670 177.300 -0.048 0.000 1.215 200 P CA -0.054 63.023 63.100 -0.038 0.000 0.780 200 P CB 0.795 32.477 31.700 -0.031 0.000 0.898 201 R N 1.382 121.858 120.500 -0.040 0.000 2.139 201 R HA -0.166 4.175 4.340 0.000 0.000 0.243 201 R C 1.960 178.221 176.300 -0.064 0.000 1.145 201 R CA 1.584 57.654 56.100 -0.049 0.000 0.976 201 R CB -0.274 30.007 30.300 -0.031 0.000 0.866 201 R HN 0.619 nan 8.270 nan 0.000 0.449 202 E N 0.561 120.732 120.200 -0.049 0.000 2.478 202 E HA -0.156 4.194 4.350 0.000 0.000 0.198 202 E C 0.793 177.356 176.600 -0.062 0.000 1.046 202 E CA 0.810 57.181 56.400 -0.047 0.000 0.870 202 E CB 0.053 29.740 29.700 -0.022 0.000 0.818 202 E HN 0.340 nan 8.360 nan 0.000 0.527 203 R N 0.443 120.893 120.500 -0.084 0.000 2.586 203 R HA 0.279 4.619 4.340 0.000 0.000 0.336 203 R C -0.499 175.694 176.300 -0.177 0.000 1.060 203 R CA -0.343 55.683 56.100 -0.124 0.000 1.079 203 R CB 0.473 30.710 30.300 -0.104 0.000 1.317 203 R HN -0.010 nan 8.270 nan 0.000 0.568 204 L N 0.349 121.472 121.223 -0.167 0.000 2.346 204 L HA 0.657 4.997 4.340 0.000 0.000 0.274 204 L C -0.351 176.373 176.870 -0.243 0.000 1.007 204 L CA -1.023 53.705 54.840 -0.186 0.000 0.818 204 L CB 1.783 43.763 42.059 -0.133 0.000 1.284 204 L HN 0.027 nan 8.230 nan 0.000 0.424 205 A N 1.292 123.949 122.820 -0.272 0.000 2.469 205 A HA 0.896 5.216 4.320 0.000 0.000 0.299 205 A C -0.401 177.009 177.584 -0.289 0.000 1.098 205 A CA -0.215 51.617 52.037 -0.341 0.000 0.737 205 A CB 1.689 20.494 19.000 -0.325 0.000 1.312 205 A HN 0.733 nan 8.150 nan 0.000 0.414 206 G N -0.422 108.194 108.800 -0.306 0.000 2.368 206 G HA2 0.521 4.481 3.960 0.000 0.000 0.320 206 G HA3 0.521 4.481 3.960 0.000 0.000 0.320 206 G C -0.973 173.802 174.900 -0.208 0.000 1.158 206 G CA -0.215 44.742 45.100 -0.238 0.000 0.912 206 G HN 0.911 nan 8.290 nan 0.000 0.456 207 H N 2.446 121.166 119.070 -0.582 0.000 2.645 207 H HA 0.492 5.048 4.556 0.000 0.000 0.257 207 H C -1.175 173.983 175.328 -0.284 0.000 1.269 207 H CA -0.702 55.209 56.048 -0.229 0.000 1.409 207 H CB 0.118 29.847 29.762 -0.055 0.000 1.434 207 H HN 0.317 nan 8.280 nan 0.000 0.505 208 F N 3.201 123.222 119.950 0.117 0.000 2.388 208 F HA 0.272 4.800 4.527 0.000 0.000 0.358 208 F C 0.557 176.477 175.800 0.200 0.000 1.122 208 F CA -0.708 57.373 58.000 0.136 0.000 1.056 208 F CB 0.840 39.903 39.000 0.106 0.000 1.155 208 F HN 0.510 nan 8.300 nan 0.000 0.461 209 H N 1.618 120.818 119.070 0.216 0.000 2.629 209 H HA 0.016 4.572 4.556 0.000 0.000 0.357 209 H C -0.112 175.308 175.328 0.154 0.000 1.121 209 H CA -0.251 55.887 56.048 0.150 0.000 1.406 209 H CB 1.352 31.202 29.762 0.146 0.000 1.456 209 H HN 0.573 nan 8.280 nan 0.000 0.579 210 D N 0.988 121.503 120.400 0.191 0.000 2.368 210 D HA 0.017 4.657 4.640 0.000 0.000 0.218 210 D C 1.120 177.483 176.300 0.105 0.000 1.112 210 D CA 0.038 54.112 54.000 0.124 0.000 0.834 210 D CB 0.217 41.050 40.800 0.055 0.000 0.953 210 D HN 0.523 nan 8.370 nan 0.000 0.505 211 T N -0.603 114.039 114.554 0.148 0.000 2.778 211 T HA -0.214 4.136 4.350 0.000 0.000 0.269 211 T C 1.007 175.670 174.700 -0.062 0.000 1.050 211 T CA 1.254 63.390 62.100 0.059 0.000 1.137 211 T CB -0.245 68.703 68.868 0.134 0.000 0.860 211 T HN 0.357 nan 8.240 nan 0.000 0.468 212 Y N -0.005 120.320 120.300 0.043 0.000 2.584 212 Y HA 0.442 4.992 4.550 0.000 0.000 0.254 212 Y C 1.695 177.602 175.900 0.012 0.000 1.177 212 Y CA -0.346 57.768 58.100 0.024 0.000 1.216 212 Y CB 0.445 38.918 38.460 0.023 0.000 1.172 212 Y HN 0.280 nan 8.280 nan 0.000 0.529 213 G N 0.165 109.035 108.800 0.115 0.000 2.148 213 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 213 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 213 G C 0.981 175.913 174.900 0.054 0.000 0.981 213 G CA 0.456 45.593 45.100 0.060 0.000 0.670 213 G HN 0.323 nan 8.290 nan 0.000 0.528 214 Q N -0.696 119.152 119.800 0.079 0.000 2.356 214 Q HA 0.444 4.785 4.340 0.000 0.000 0.205 214 Q C 2.675 178.657 176.000 -0.029 0.000 0.901 214 Q CA 1.084 56.903 55.803 0.026 0.000 0.938 214 Q CB -0.036 28.722 28.738 0.033 0.000 1.081 214 Q HN 0.800 nan 8.270 nan 0.000 0.517 215 A N 1.227 124.054 122.820 0.011 0.000 1.877 215 A HA -0.133 4.187 4.320 0.000 0.000 0.216 215 A C 2.119 179.632 177.584 -0.119 0.000 1.186 215 A CA 1.017 53.052 52.037 -0.002 0.000 0.620 215 A CB -0.680 18.382 19.000 0.104 0.000 0.822 215 A HN 0.316 nan 8.150 nan 0.000 0.443 216 L N -0.980 120.195 121.223 -0.079 0.000 2.083 216 L HA -0.198 4.142 4.340 0.000 0.000 0.209 216 L C 3.086 179.888 176.870 -0.114 0.000 1.083 216 L CA 1.148 55.928 54.840 -0.101 0.000 0.752 216 L CB -0.553 41.470 42.059 -0.061 0.000 0.899 216 L HN 0.496 nan 8.230 nan 0.000 0.433 217 A N 0.050 122.813 122.820 -0.094 0.000 1.898 217 A HA -0.204 4.116 4.320 0.000 0.000 0.216 217 A C 1.936 179.442 177.584 -0.132 0.000 1.181 217 A CA 1.661 53.666 52.037 -0.053 0.000 0.620 217 A CB -0.491 18.486 19.000 -0.038 0.000 0.819 217 A HN 0.428 nan 8.150 nan 0.000 0.442 218 N N 0.236 118.754 118.700 -0.304 0.000 2.104 218 N HA -0.118 4.622 4.740 0.000 0.000 0.190 218 N C 1.572 176.649 175.510 -0.722 0.000 1.024 218 N CA 1.544 54.219 53.050 -0.625 0.000 0.853 218 N CB -0.465 37.382 38.487 -1.067 0.000 1.008 218 N HN 0.578 nan 8.380 nan 0.000 0.424 219 I N -0.268 119.951 120.570 -0.585 0.000 2.252 219 I HA -0.280 3.890 4.170 0.000 0.000 0.245 219 I C 2.174 178.106 176.117 -0.308 0.000 1.102 219 I CA 0.883 61.874 61.300 -0.515 0.000 1.385 219 I CB -0.230 37.420 38.000 -0.583 0.000 1.064 219 I HN 0.065 nan 8.210 nan 0.000 0.414 220 Y N 1.762 121.891 120.300 -0.285 0.000 2.145 220 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 220 Y C 2.471 178.308 175.900 -0.104 0.000 1.145 220 Y CA 1.260 59.259 58.100 -0.169 0.000 1.148 220 Y CB -0.596 37.788 38.460 -0.127 0.000 0.981 220 Y HN 0.125 nan 8.280 nan 0.000 0.507 221 A N -0.890 121.797 122.820 -0.222 0.000 1.940 221 A HA -0.186 4.135 4.320 0.000 0.000 0.219 221 A C 2.449 179.944 177.584 -0.149 0.000 1.176 221 A CA 2.064 53.959 52.037 -0.237 0.000 0.631 221 A CB -1.102 17.813 19.000 -0.142 0.000 0.814 221 A HN 0.497 nan 8.150 nan 0.000 0.446 222 S N -0.266 115.404 115.700 -0.049 0.000 2.368 222 S HA -0.050 4.420 4.470 0.000 0.000 0.224 222 S C 1.810 176.516 174.600 0.177 0.000 1.029 222 S CA 1.264 59.565 58.200 0.167 0.000 0.988 222 S CB -0.436 63.077 63.200 0.521 0.000 0.838 222 S HN 0.518 nan 8.310 nan 0.000 0.462 223 L N 1.193 122.487 121.223 0.118 0.000 2.042 223 L HA -0.133 4.207 4.340 0.000 0.000 0.210 223 L C 2.122 178.972 176.870 -0.032 0.000 1.076 223 L CA 1.101 55.997 54.840 0.094 0.000 0.749 223 L CB -0.578 41.502 42.059 0.034 0.000 0.893 223 L HN 0.301 nan 8.230 nan 0.000 0.432 224 L N -0.745 120.368 121.223 -0.185 0.000 2.275 224 L HA -0.148 4.192 4.340 0.000 0.000 0.215 224 L C 2.086 178.906 176.870 -0.082 0.000 1.119 224 L CA 0.707 55.431 54.840 -0.192 0.000 0.790 224 L CB -0.312 41.553 42.059 -0.324 0.000 0.919 224 L HN 0.265 nan 8.230 nan 0.000 0.443 225 E N -0.180 119.998 120.200 -0.038 0.000 2.479 225 E HA 0.090 4.440 4.350 0.000 0.000 0.193 225 E C 1.466 178.075 176.600 0.015 0.000 1.049 225 E CA 0.688 57.085 56.400 -0.004 0.000 0.870 225 E CB 0.620 30.329 29.700 0.014 0.000 0.944 225 E HN 0.435 nan 8.360 nan 0.000 0.492 226 G N 1.419 110.237 108.800 0.029 0.000 2.157 226 G HA2 -0.230 3.731 3.960 0.000 0.000 0.248 226 G HA3 -0.230 3.731 3.960 0.000 0.000 0.248 226 G C 0.332 175.254 174.900 0.036 0.000 0.979 226 G CA -0.113 45.007 45.100 0.033 0.000 0.650 226 G HN 0.174 nan 8.290 nan 0.000 0.529 227 I N 0.993 121.601 120.570 0.064 0.000 2.588 227 I HA 0.455 4.625 4.170 0.000 0.000 0.283 227 I C 1.213 177.310 176.117 -0.034 0.000 1.119 227 I CA 0.792 62.079 61.300 -0.022 0.000 1.419 227 I CB 1.040 39.033 38.000 -0.011 0.000 1.394 227 I HN 0.471 nan 8.210 nan 0.000 0.562 228 A N 6.207 128.909 122.820 -0.198 0.000 2.624 228 A HA 0.500 4.821 4.320 0.000 0.000 0.287 228 A C -0.222 177.223 177.584 -0.232 0.000 1.087 228 A CA -0.123 51.861 52.037 -0.088 0.000 0.964 228 A CB 0.367 19.371 19.000 0.007 0.000 1.231 228 A HN 0.392 nan 8.150 nan 0.000 0.551 229 V N 0.385 119.919 119.914 -0.634 0.000 2.577 229 V HA 0.641 4.761 4.120 0.000 0.000 0.303 229 V C -1.452 174.120 176.094 -0.870 0.000 1.042 229 V CA -0.479 61.516 62.300 -0.508 0.000 0.872 229 V CB 1.310 32.933 31.823 -0.333 0.000 0.998 229 V HN 0.313 nan 8.190 nan 0.000 0.423 230 F N 1.659 121.609 119.950 0.001 0.000 2.561 230 F HA 0.566 5.093 4.527 0.000 0.000 0.313 230 F C -0.161 175.637 175.800 -0.004 0.000 1.126 230 F CA -0.909 57.109 58.000 0.030 0.000 0.918 230 F CB 1.908 40.965 39.000 0.094 0.000 1.199 230 F HN 0.404 nan 8.300 nan 0.000 0.444 231 D N 1.827 122.308 120.400 0.135 0.000 2.225 231 D HA 0.509 5.150 4.640 0.000 0.000 0.248 231 D C -0.329 175.969 176.300 -0.004 0.000 1.096 231 D CA -0.062 53.971 54.000 0.055 0.000 0.863 231 D CB 1.611 42.498 40.800 0.145 0.000 1.156 231 D HN 0.509 nan 8.370 nan 0.000 0.450 232 S N 0.104 115.823 115.700 0.030 0.000 2.607 232 S HA 0.643 5.113 4.470 0.000 0.000 0.273 232 S C -0.760 173.857 174.600 0.028 0.000 1.148 232 S CA -0.951 57.259 58.200 0.017 0.000 0.833 232 S CB 2.006 65.236 63.200 0.050 0.000 1.130 232 S HN 0.135 nan 8.310 nan 0.000 0.470 233 S N 0.902 116.608 115.700 0.010 0.000 2.456 233 S HA 0.503 4.973 4.470 0.000 0.000 0.316 233 S C -0.315 174.292 174.600 0.011 0.000 1.089 233 S CA -0.572 57.637 58.200 0.015 0.000 1.101 233 S CB 1.014 64.210 63.200 -0.007 0.000 0.995 233 S HN 1.012 nan 8.310 nan 0.000 0.468 234 V N 5.751 125.676 119.914 0.019 0.000 2.694 234 V HA 0.344 4.465 4.120 0.000 0.000 0.306 234 V C 1.067 177.160 176.094 -0.002 0.000 1.054 234 V CA 1.361 63.667 62.300 0.011 0.000 1.161 234 V CB 0.146 31.977 31.823 0.013 0.000 0.916 234 V HN 1.701 nan 8.190 nan 0.000 0.490 235 A N 4.582 127.397 122.820 -0.008 0.000 2.826 235 A HA -0.108 4.212 4.320 0.000 0.000 0.274 235 A C 1.724 179.296 177.584 -0.020 0.000 1.443 235 A CA 1.392 53.419 52.037 -0.016 0.000 0.833 235 A CB -2.126 16.863 19.000 -0.018 0.000 1.023 235 A HN 2.939 nan 8.150 nan 0.000 0.600 236 G N -1.877 106.911 108.800 -0.019 0.000 2.371 236 G HA2 -0.153 3.807 3.960 0.000 0.000 0.299 236 G HA3 -0.153 3.807 3.960 0.000 0.000 0.299 236 G C 0.031 174.912 174.900 -0.032 0.000 1.014 236 G CA 0.607 45.690 45.100 -0.029 0.000 1.097 236 G HN 1.479 nan 8.290 nan 0.000 0.512 237 L N -0.366 120.842 121.223 -0.025 0.000 2.439 237 L HA 0.648 4.988 4.340 0.000 0.000 0.261 237 L C 1.580 178.429 176.870 -0.035 0.000 1.153 237 L CA -0.094 54.731 54.840 -0.024 0.000 0.808 237 L CB 0.711 42.763 42.059 -0.011 0.000 1.126 237 L HN 0.319 nan 8.230 nan 0.000 0.460 238 G N -0.061 108.718 108.800 -0.035 0.000 3.075 238 G HA2 0.584 4.544 3.960 0.000 0.000 0.156 238 G HA3 0.584 4.544 3.960 0.000 0.000 0.156 238 G C -0.019 174.847 174.900 -0.057 0.000 1.403 238 G CA 0.081 45.159 45.100 -0.038 0.000 1.033 238 G HN 0.752 nan 8.290 nan 0.000 0.589 239 G N -1.979 106.795 108.800 -0.042 0.000 2.736 239 G HA2 0.420 4.381 3.960 0.000 0.000 0.229 239 G HA3 0.420 4.381 3.960 0.000 0.000 0.229 239 G C -0.970 173.916 174.900 -0.023 0.000 1.380 239 G CA -0.083 44.991 45.100 -0.044 0.000 1.040 239 G HN 0.938 nan 8.290 nan 0.000 0.568 240 C N 1.160 120.466 119.300 0.010 0.000 2.345 240 C HA 0.653 5.113 4.460 0.000 0.000 0.323 240 C C -1.075 173.943 174.990 0.047 0.000 1.276 240 C CA -1.843 57.223 59.018 0.080 0.000 1.543 240 C CB 1.569 29.394 27.740 0.141 0.000 2.211 240 C HN 0.485 nan 8.230 nan 0.000 0.493 241 P HA -0.091 nan 4.420 nan 0.000 0.221 241 P C 0.671 177.838 177.300 -0.222 0.000 1.150 241 P CA 1.520 64.536 63.100 -0.139 0.000 0.800 241 P CB 0.012 31.568 31.700 -0.240 0.000 0.787 242 Y N 0.055 120.391 120.300 0.060 0.000 2.544 242 Y HA 0.255 4.805 4.550 0.000 0.000 0.286 242 Y C 1.877 177.793 175.900 0.026 0.000 1.141 242 Y CA 0.508 58.633 58.100 0.041 0.000 1.299 242 Y CB -0.183 38.299 38.460 0.037 0.000 1.030 242 Y HN -0.048 nan 8.280 nan 0.000 0.543 243 A N 0.293 123.182 122.820 0.116 0.000 2.956 243 A HA 0.302 4.623 4.320 0.000 0.000 0.294 243 A C 0.268 177.853 177.584 0.002 0.000 0.993 243 A CA -0.625 51.437 52.037 0.042 0.000 1.032 243 A CB -0.458 18.543 19.000 0.002 0.000 1.129 243 A HN 0.317 nan 8.150 nan 0.000 0.505 244 K N -0.172 120.226 120.400 -0.004 0.000 3.356 244 K HA -0.261 4.059 4.320 0.000 0.000 0.270 244 K C 1.051 177.639 176.600 -0.020 0.000 0.901 244 K CA 0.720 56.997 56.287 -0.018 0.000 0.688 244 K CB -1.972 30.519 32.500 -0.015 0.000 1.460 244 K HN 1.819 nan 8.250 nan 0.000 0.458 245 G N -1.174 107.615 108.800 -0.018 0.000 2.189 245 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 245 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 245 G C 0.356 175.241 174.900 -0.024 0.000 0.975 245 G CA 0.421 45.509 45.100 -0.020 0.000 0.644 245 G HN 0.982 nan 8.290 nan 0.000 0.537 246 A N 0.409 123.213 122.820 -0.028 0.000 2.466 246 A HA 0.592 4.912 4.320 0.000 0.000 0.238 246 A C 1.269 178.829 177.584 -0.039 0.000 1.074 246 A CA 1.020 53.032 52.037 -0.041 0.000 0.774 246 A CB -0.116 18.846 19.000 -0.062 0.000 1.015 246 A HN 1.601 nan 8.150 nan 0.000 0.498 247 T N 1.503 116.030 114.554 -0.046 0.000 2.414 247 T HA 0.070 4.420 4.350 0.000 0.000 0.189 247 T C 1.209 175.872 174.700 -0.062 0.000 1.023 247 T CA 0.819 62.889 62.100 -0.051 0.000 1.182 247 T CB -0.274 68.569 68.868 -0.041 0.000 0.980 247 T HN 1.172 nan 8.240 nan 0.000 0.432 248 G N 3.386 112.110 108.800 -0.126 0.000 2.968 248 G HA2 0.217 4.177 3.960 0.000 0.000 0.206 248 G HA3 0.217 4.177 3.960 0.000 0.000 0.206 248 G C 0.247 174.865 174.900 -0.469 0.000 2.051 248 G CA -0.642 44.272 45.100 -0.309 0.000 0.773 248 G HN 0.706 nan 8.290 nan 0.000 0.741 249 N N 0.670 119.074 118.700 -0.492 0.000 2.353 249 N HA 0.019 4.759 4.740 0.000 0.000 0.248 249 N C 0.193 175.642 175.510 -0.102 0.000 1.240 249 N CA -0.053 52.829 53.050 -0.280 0.000 0.862 249 N CB 1.860 40.256 38.487 -0.151 0.000 1.086 249 N HN 0.126 nan 8.380 nan 0.000 0.453 250 V N 1.283 121.188 119.914 -0.014 0.000 2.901 250 V HA 0.149 4.269 4.120 0.000 0.000 0.307 250 V C 0.382 176.474 176.094 -0.004 0.000 1.084 250 V CA -0.361 61.949 62.300 0.017 0.000 1.184 250 V CB 0.453 32.316 31.823 0.067 0.000 0.941 250 V HN 0.754 nan 8.190 nan 0.000 0.493 251 A N 4.866 127.684 122.820 -0.003 0.000 2.331 251 A HA 0.487 4.807 4.320 0.000 0.000 0.283 251 A C 1.248 178.840 177.584 0.012 0.000 1.142 251 A CA 0.366 52.401 52.037 -0.003 0.000 0.812 251 A CB 0.798 19.790 19.000 -0.013 0.000 1.074 251 A HN 1.090 nan 8.150 nan 0.000 0.497 252 S N 1.540 117.251 115.700 0.019 0.000 2.368 252 S HA -0.162 4.308 4.470 0.000 0.000 0.225 252 S C 1.650 176.273 174.600 0.037 0.000 1.030 252 S CA 2.130 60.350 58.200 0.033 0.000 0.999 252 S CB -0.281 62.941 63.200 0.036 0.000 0.844 252 S HN 0.848 nan 8.310 nan 0.000 0.459 253 E N 1.427 121.644 120.200 0.029 0.000 2.110 253 E HA -0.129 4.222 4.350 0.000 0.000 0.193 253 E C 1.604 178.242 176.600 0.063 0.000 0.988 253 E CA 1.247 57.672 56.400 0.043 0.000 0.804 253 E CB -0.265 29.447 29.700 0.021 0.000 0.745 253 E HN 0.380 nan 8.360 nan 0.000 0.458 254 D N -0.158 120.261 120.400 0.031 0.000 2.097 254 D HA -0.126 4.514 4.640 0.000 0.000 0.195 254 D C 1.961 178.299 176.300 0.064 0.000 0.989 254 D CA 0.984 55.002 54.000 0.030 0.000 0.827 254 D CB -0.302 40.494 40.800 -0.006 0.000 0.966 254 D HN 0.053 nan 8.370 nan 0.000 0.456 255 V N 1.024 120.961 119.914 0.039 0.000 2.307 255 V HA -0.164 3.956 4.120 0.000 0.000 0.245 255 V C 2.564 178.680 176.094 0.036 0.000 1.045 255 V CA 0.980 63.290 62.300 0.018 0.000 1.024 255 V CB -0.450 31.383 31.823 0.017 0.000 0.651 255 V HN 0.238 nan 8.190 nan 0.000 0.449 256 L N -1.171 120.086 121.223 0.057 0.000 2.046 256 L HA -0.232 4.108 4.340 0.000 0.000 0.208 256 L C 2.500 179.400 176.870 0.050 0.000 1.077 256 L CA 2.150 57.018 54.840 0.047 0.000 0.747 256 L CB -0.388 41.702 42.059 0.052 0.000 0.896 256 L HN 0.432 nan 8.230 nan 0.000 0.432 257 Y N 0.109 120.397 120.300 -0.020 0.000 2.128 257 Y HA -0.347 4.203 4.550 0.000 0.000 0.284 257 Y C 2.400 178.279 175.900 -0.034 0.000 1.154 257 Y CA 2.039 60.124 58.100 -0.024 0.000 1.149 257 Y CB -0.271 38.173 38.460 -0.027 0.000 0.976 257 Y HN 0.169 nan 8.280 nan 0.000 0.505 258 L N 0.168 121.437 121.223 0.077 0.000 1.971 258 L HA -0.255 4.085 4.340 0.000 0.000 0.215 258 L C 2.157 178.987 176.870 -0.067 0.000 1.072 258 L CA 1.987 56.818 54.840 -0.016 0.000 0.758 258 L CB -1.069 40.980 42.059 -0.018 0.000 0.889 258 L HN 0.341 nan 8.230 nan 0.000 0.433 259 L N -0.425 120.774 121.223 -0.040 0.000 2.046 259 L HA -0.215 4.125 4.340 0.000 0.000 0.208 259 L C 2.394 179.231 176.870 -0.054 0.000 1.077 259 L CA 1.268 56.093 54.840 -0.025 0.000 0.747 259 L CB -0.923 41.139 42.059 0.005 0.000 0.896 259 L HN 0.373 nan 8.230 nan 0.000 0.432 260 N N 0.590 119.231 118.700 -0.097 0.000 2.069 260 N HA -0.146 4.594 4.740 0.000 0.000 0.191 260 N C 1.890 177.302 175.510 -0.163 0.000 1.031 260 N CA 1.630 54.602 53.050 -0.128 0.000 0.852 260 N CB -0.756 37.631 38.487 -0.167 0.000 1.018 260 N HN 0.360 nan 8.380 nan 0.000 0.423 261 G N 0.813 109.464 108.800 -0.249 0.000 2.442 261 G HA2 -0.164 3.796 3.960 0.000 0.000 0.219 261 G HA3 -0.164 3.796 3.960 0.000 0.000 0.219 261 G C 1.427 176.257 174.900 -0.116 0.000 1.141 261 G CA 0.368 45.331 45.100 -0.228 0.000 0.763 261 G HN 0.287 nan 8.290 nan 0.000 0.554 262 L N -0.288 120.889 121.223 -0.076 0.000 2.599 262 L HA 0.180 4.520 4.340 0.000 0.000 0.230 262 L C 0.907 177.774 176.870 -0.005 0.000 1.141 262 L CA 0.179 55.006 54.840 -0.021 0.000 0.877 262 L CB -0.199 41.872 42.059 0.021 0.000 1.009 262 L HN 0.280 nan 8.230 nan 0.000 0.447 263 E N 0.444 120.631 120.200 -0.023 0.000 2.476 263 E HA -0.223 4.127 4.350 0.000 0.000 0.251 263 E C -0.145 176.474 176.600 0.032 0.000 1.130 263 E CA 0.191 56.591 56.400 -0.001 0.000 0.736 263 E CB -1.161 28.541 29.700 0.002 0.000 1.298 263 E HN 0.448 nan 8.360 nan 0.000 0.400 264 I N 0.701 121.292 120.570 0.035 0.000 2.353 264 I HA 0.165 4.335 4.170 0.000 0.000 0.293 264 I C 0.610 176.774 176.117 0.079 0.000 0.992 264 I CA -0.729 60.612 61.300 0.069 0.000 1.268 264 I CB 0.831 38.875 38.000 0.072 0.000 1.387 264 I HN 0.128 nan 8.210 nan 0.000 0.478 265 H N 4.340 123.430 119.070 0.033 0.000 2.767 265 H HA 0.133 4.689 4.556 0.000 0.000 0.316 265 H C 0.772 176.127 175.328 0.045 0.000 1.059 265 H CA 0.315 56.383 56.048 0.032 0.000 1.461 265 H CB 0.972 30.751 29.762 0.028 0.000 1.475 265 H HN 0.706 nan 8.280 nan 0.000 0.531 266 T N 0.326 114.585 114.554 -0.492 0.000 2.954 266 T HA 0.221 4.571 4.350 0.000 0.000 0.252 266 T C 1.620 176.084 174.700 -0.394 0.000 0.983 266 T CA 0.255 62.183 62.100 -0.287 0.000 0.941 266 T CB 0.085 68.886 68.868 -0.113 0.000 1.141 266 T HN 0.861 nan 8.240 nan 0.000 0.500 267 G N 1.259 109.608 108.800 -0.750 0.000 2.179 267 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 267 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 267 G C 0.040 174.875 174.900 -0.108 0.000 0.977 267 G CA 0.115 45.041 45.100 -0.290 0.000 0.641 267 G HN 0.797 nan 8.290 nan 0.000 0.533 268 V N 0.694 120.541 119.914 -0.112 0.000 2.481 268 V HA 0.530 4.651 4.120 0.000 0.000 0.286 268 V C 0.147 176.230 176.094 -0.018 0.000 1.042 268 V CA -0.236 62.043 62.300 -0.035 0.000 0.928 268 V CB 1.795 33.610 31.823 -0.014 0.000 0.986 268 V HN 0.369 nan 8.190 nan 0.000 0.462 269 D N 3.285 123.693 120.400 0.014 0.000 2.274 269 D HA 0.305 4.946 4.640 0.000 0.000 0.239 269 D C 0.798 177.130 176.300 0.053 0.000 1.104 269 D CA -0.536 53.486 54.000 0.037 0.000 0.840 269 D CB 1.511 42.344 40.800 0.055 0.000 1.100 269 D HN 0.499 nan 8.370 nan 0.000 0.477 270 M N 4.031 123.669 119.600 0.063 0.000 2.086 270 M HA -0.132 4.348 4.480 0.000 0.000 0.261 270 M C 1.553 177.904 176.300 0.084 0.000 1.067 270 M CA 1.989 57.333 55.300 0.074 0.000 1.116 270 M CB -0.614 32.039 32.600 0.089 0.000 1.348 270 M HN 0.734 nan 8.290 nan 0.000 0.407 271 H N -0.152 118.933 119.070 0.025 0.000 2.319 271 H HA -0.021 4.536 4.556 0.000 0.000 0.299 271 H C 1.795 177.135 175.328 0.019 0.000 1.092 271 H CA 2.667 58.728 56.048 0.022 0.000 1.302 271 H CB -0.368 29.405 29.762 0.019 0.000 1.373 271 H HN 0.462 nan 8.280 nan 0.000 0.497 272 A N 1.150 123.989 122.820 0.032 0.000 1.902 272 A HA -0.113 4.207 4.320 0.000 0.000 0.217 272 A C 2.603 180.164 177.584 -0.039 0.000 1.181 272 A CA 1.427 53.455 52.037 -0.016 0.000 0.623 272 A CB -0.966 18.065 19.000 0.052 0.000 0.818 272 A HN 0.549 nan 8.150 nan 0.000 0.443 273 L N -0.114 121.103 121.223 -0.010 0.000 2.017 273 L HA -0.160 4.180 4.340 0.000 0.000 0.208 273 L C 2.505 179.356 176.870 -0.031 0.000 1.073 273 L CA 1.856 56.692 54.840 -0.006 0.000 0.745 273 L CB -0.402 41.666 42.059 0.015 0.000 0.894 273 L HN 0.285 nan 8.230 nan 0.000 0.432 274 V N 0.150 120.034 119.914 -0.051 0.000 2.343 274 V HA -0.323 3.797 4.120 0.000 0.000 0.247 274 V C 2.248 178.280 176.094 -0.104 0.000 1.051 274 V CA 2.134 64.393 62.300 -0.068 0.000 1.036 274 V CB -0.593 31.190 31.823 -0.068 0.000 0.654 274 V HN 0.538 nan 8.190 nan 0.000 0.451 275 D N 0.255 120.551 120.400 -0.172 0.000 2.123 275 D HA -0.178 4.463 4.640 0.000 0.000 0.196 275 D C 2.117 178.369 176.300 -0.081 0.000 0.992 275 D CA 1.658 55.562 54.000 -0.161 0.000 0.833 275 D CB -0.166 40.503 40.800 -0.218 0.000 0.954 275 D HN 0.380 nan 8.370 nan 0.000 0.455 276 A N -0.029 122.757 122.820 -0.057 0.000 1.877 276 A HA 0.004 4.324 4.320 0.000 0.000 0.216 276 A C 2.411 179.979 177.584 -0.025 0.000 1.186 276 A CA 2.085 54.105 52.037 -0.029 0.000 0.620 276 A CB -1.369 17.624 19.000 -0.012 0.000 0.822 276 A HN 0.374 nan 8.150 nan 0.000 0.443 277 G N -0.995 107.788 108.800 -0.028 0.000 2.422 277 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 277 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 277 G C 1.629 176.513 174.900 -0.028 0.000 1.146 277 G CA 1.122 46.208 45.100 -0.023 0.000 0.769 277 G HN 0.649 nan 8.290 nan 0.000 0.547 278 Q N 0.007 119.785 119.800 -0.037 0.000 2.050 278 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 278 Q C 2.578 178.561 176.000 -0.028 0.000 0.980 278 Q CA 1.545 57.327 55.803 -0.035 0.000 0.840 278 Q CB -0.203 28.508 28.738 -0.046 0.000 0.898 278 Q HN 0.488 nan 8.270 nan 0.000 0.424 279 R N -0.205 120.278 120.500 -0.029 0.000 2.091 279 R HA -0.173 4.167 4.340 0.000 0.000 0.238 279 R C 2.194 178.484 176.300 -0.018 0.000 1.136 279 R CA 1.548 57.635 56.100 -0.022 0.000 0.959 279 R CB -0.310 29.977 30.300 -0.021 0.000 0.856 279 R HN 0.400 nan 8.270 nan 0.000 0.437 280 I N 0.237 120.797 120.570 -0.017 0.000 2.439 280 I HA -0.210 3.960 4.170 0.000 0.000 0.251 280 I C 1.789 177.897 176.117 -0.015 0.000 1.139 280 I CA 1.060 62.351 61.300 -0.015 0.000 1.438 280 I CB -0.211 37.782 38.000 -0.012 0.000 1.085 280 I HN 0.290 nan 8.210 nan 0.000 0.427 281 C N 0.399 119.689 119.300 -0.017 0.000 2.446 281 C HA -0.049 4.412 4.460 0.000 0.000 0.277 281 C C 3.038 178.019 174.990 -0.016 0.000 1.275 281 C CA 0.813 59.821 59.018 -0.017 0.000 1.727 281 C CB -1.596 26.133 27.740 -0.019 0.000 2.010 281 C HN 0.641 nan 8.230 nan 0.000 0.486 282 A N 0.372 123.182 122.820 -0.016 0.000 1.883 282 A HA -0.134 4.186 4.320 0.000 0.000 0.217 282 A C 2.280 179.857 177.584 -0.013 0.000 1.186 282 A CA 2.225 54.254 52.037 -0.014 0.000 0.624 282 A CB -0.894 18.098 19.000 -0.014 0.000 0.822 282 A HN 0.349 nan 8.150 nan 0.000 0.444 283 V N 0.025 119.932 119.914 -0.013 0.000 2.324 283 V HA -0.258 3.862 4.120 0.000 0.000 0.250 283 V C 2.513 178.600 176.094 -0.011 0.000 1.060 283 V CA 1.869 64.162 62.300 -0.012 0.000 1.042 283 V CB -0.711 31.105 31.823 -0.012 0.000 0.650 283 V HN 0.498 nan 8.190 nan 0.000 0.450 284 L N 0.003 121.218 121.223 -0.012 0.000 2.141 284 L HA 0.093 4.433 4.340 0.000 0.000 0.209 284 L C 1.458 178.322 176.870 -0.011 0.000 1.094 284 L CA 1.789 56.622 54.840 -0.012 0.000 0.763 284 L CB -1.495 40.557 42.059 -0.013 0.000 0.908 284 L HN 0.444 nan 8.230 nan 0.000 0.437 285 G N -0.216 108.577 108.800 -0.012 0.000 2.415 285 G HA2 0.324 4.284 3.960 0.000 0.000 0.317 285 G HA3 0.324 4.284 3.960 0.000 0.000 0.317 285 G C -0.307 174.585 174.900 -0.013 0.000 1.152 285 G CA -0.345 44.747 45.100 -0.013 0.000 0.956 285 G HN 0.123 nan 8.290 nan 0.000 0.458 286 K N 1.321 121.712 120.400 -0.015 0.000 6.527 286 K HA -0.173 4.147 4.320 0.000 0.000 0.707 286 K C 0.467 177.056 176.600 -0.018 0.000 2.023 286 K CA 0.669 56.947 56.287 -0.017 0.000 1.629 286 K CB -0.801 31.689 32.500 -0.017 0.000 1.835 286 K HN 0.881 nan 8.250 nan 0.000 0.314 287 S N 3.450 119.139 115.700 -0.019 0.000 2.545 287 S HA 0.146 4.617 4.470 0.000 0.000 0.275 287 S C 0.351 174.937 174.600 -0.024 0.000 1.299 287 S CA -0.985 57.202 58.200 -0.021 0.000 1.048 287 S CB 1.358 64.545 63.200 -0.022 0.000 0.938 287 S HN 0.571 nan 8.310 nan 0.000 0.496 288 N N 1.582 120.267 118.700 -0.025 0.000 2.217 288 N HA -0.051 4.689 4.740 0.000 0.000 0.268 288 N C 1.096 176.588 175.510 -0.029 0.000 1.290 288 N CA 0.734 53.768 53.050 -0.027 0.000 0.831 288 N CB 0.588 39.057 38.487 -0.029 0.000 1.057 288 N HN 0.933 nan 8.380 nan 0.000 0.481 289 G N 1.570 110.353 108.800 -0.029 0.000 2.985 289 G HA2 -0.054 3.906 3.960 0.000 0.000 0.209 289 G HA3 -0.054 3.906 3.960 0.000 0.000 0.209 289 G C 0.386 175.265 174.900 -0.034 0.000 1.165 289 G CA -0.067 45.014 45.100 -0.032 0.000 0.776 289 G HN 0.540 nan 8.290 nan 0.000 0.541 290 S N -0.249 115.431 115.700 -0.034 0.000 2.422 290 S HA 0.369 4.839 4.470 0.000 0.000 0.308 290 S C 1.482 176.050 174.600 -0.053 0.000 1.097 290 S CA -0.652 57.524 58.200 -0.038 0.000 1.099 290 S CB 1.088 64.270 63.200 -0.030 0.000 0.976 290 S HN 0.351 nan 8.310 nan 0.000 0.471 291 R N 3.286 123.748 120.500 -0.063 0.000 2.096 291 R HA -0.147 4.194 4.340 0.000 0.000 0.240 291 R C 2.500 178.729 176.300 -0.118 0.000 1.139 291 R CA 1.963 58.013 56.100 -0.084 0.000 0.952 291 R CB -0.631 29.616 30.300 -0.087 0.000 0.854 291 R HN 0.790 nan 8.270 nan 0.000 0.436 292 A N 0.908 123.639 122.820 -0.147 0.000 1.908 292 A HA -0.175 4.145 4.320 0.000 0.000 0.218 292 A C 2.350 179.863 177.584 -0.118 0.000 1.181 292 A CA 1.870 53.781 52.037 -0.211 0.000 0.627 292 A CB -0.793 18.080 19.000 -0.212 0.000 0.818 292 A HN 0.452 nan 8.150 nan 0.000 0.445 293 A N -0.247 122.533 122.820 -0.067 0.000 1.877 293 A HA -0.159 4.161 4.320 0.000 0.000 0.216 293 A C 2.129 179.686 177.584 -0.043 0.000 1.186 293 A CA 1.754 53.766 52.037 -0.041 0.000 0.620 293 A CB -0.470 18.511 19.000 -0.032 0.000 0.822 293 A HN 0.517 nan 8.150 nan 0.000 0.443 294 K N -0.316 120.054 120.400 -0.050 0.000 2.032 294 K HA -0.162 4.158 4.320 0.000 0.000 0.209 294 K C 2.350 178.922 176.600 -0.047 0.000 1.048 294 K CA 1.335 57.596 56.287 -0.045 0.000 0.927 294 K CB -0.426 32.046 32.500 -0.046 0.000 0.712 294 K HN 0.450 nan 8.250 nan 0.000 0.441 295 A N 1.570 124.349 122.820 -0.068 0.000 1.902 295 A HA -0.139 4.181 4.320 0.000 0.000 0.217 295 A C 2.197 179.754 177.584 -0.046 0.000 1.181 295 A CA 1.297 53.292 52.037 -0.070 0.000 0.623 295 A CB -0.648 18.282 19.000 -0.117 0.000 0.818 295 A HN 0.171 nan 8.150 nan 0.000 0.443 296 L N -0.823 120.376 121.223 -0.040 0.000 2.093 296 L HA -0.144 4.196 4.340 0.000 0.000 0.208 296 L C 2.556 179.434 176.870 0.013 0.000 1.085 296 L CA 0.819 55.661 54.840 0.002 0.000 0.755 296 L CB -0.426 41.648 42.059 0.026 0.000 0.904 296 L HN 0.379 nan 8.230 nan 0.000 0.435 297 L N -0.623 120.598 121.223 -0.003 0.000 2.027 297 L HA -0.169 4.171 4.340 0.000 0.000 0.206 297 L C 2.892 179.763 176.870 0.002 0.000 1.074 297 L CA 1.122 55.962 54.840 -0.000 0.000 0.745 297 L CB -0.660 41.391 42.059 -0.014 0.000 0.898 297 L HN 0.224 nan 8.230 nan 0.000 0.433 298 A N 0.225 123.040 122.820 -0.008 0.000 1.908 298 A HA -0.299 4.021 4.320 0.000 0.000 0.218 298 A C 2.371 179.954 177.584 -0.001 0.000 1.181 298 A CA 2.256 54.288 52.037 -0.008 0.000 0.627 298 A CB -0.532 18.458 19.000 -0.016 0.000 0.818 298 A HN 0.371 nan 8.150 nan 0.000 0.445 299 K N -0.205 120.196 120.400 0.002 0.000 2.026 299 K HA 0.009 4.329 4.320 0.000 0.000 0.208 299 K C 1.238 177.848 176.600 0.017 0.000 1.048 299 K CA 0.924 57.216 56.287 0.009 0.000 0.929 299 K CB -0.421 32.087 32.500 0.013 0.000 0.713 299 K HN 0.482 nan 8.250 nan 0.000 0.439 300 A N 0.000 122.836 122.820 0.026 0.000 2.254 300 A HA 0.000 4.320 4.320 0.000 0.000 0.244 300 A CA 0.000 52.058 52.037 0.034 0.000 0.836 300 A CB 0.000 19.036 19.000 0.060 0.000 0.831 300 A HN 0.000 nan 8.150 nan 0.000 0.486