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 2z02_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEIKLEEILK KQPLYSGKAK SIYEIDDDKV LIEFRDDITA GNGAKHDVKQ DATA SEQUENCE GKGYLNALIS SKLFEALEEN GVKTHYIKYI EPRYMIAKKV EIIPIEVIVR DATA SEQUENCE NIAAGSLCRR YPFEEGKELP FPIVQFDYKN DEYGDPMLNE DIAVALGLAT DATA SEQUENCE REELNKIKEI ALKVNEVLKK LFDEKGIILV DFKIEIGKDR EGNLLVADEI DATA SEQUENCE SPDTMRLWDK ETRDVLDKDV FRKDLGDVIA KYRIVAERLG LL 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 1.258 121.431 120.200 -0.045 0.000 4.517 2 E HA 0.487 4.838 4.350 0.003 0.000 0.408 2 E C 0.696 177.263 176.600 -0.055 0.000 1.456 2 E CA -0.600 55.770 56.400 -0.049 0.000 2.449 2 E CB 0.084 29.752 29.700 -0.054 0.000 1.556 2 E HN 0.577 nan 8.360 nan 0.000 0.781 3 I N -2.001 118.531 120.570 -0.062 0.000 3.205 3 I HA -0.064 4.107 4.170 0.003 0.000 0.287 3 I C 0.048 176.116 176.117 -0.081 0.000 1.266 3 I CA -0.032 61.228 61.300 -0.067 0.000 1.378 3 I CB 0.267 38.223 38.000 -0.072 0.000 1.347 3 I HN 0.216 nan 8.210 nan 0.000 0.603 4 K N 3.142 123.494 120.400 -0.079 0.000 2.751 4 K HA 0.117 4.438 4.320 0.003 0.000 0.252 4 K C 0.816 177.342 176.600 -0.124 0.000 1.277 4 K CA -0.324 55.911 56.287 -0.086 0.000 1.226 4 K CB 0.078 32.538 32.500 -0.066 0.000 1.658 4 K HN 0.529 nan 8.250 nan 0.000 0.303 5 L N 1.280 122.406 121.223 -0.161 0.000 1.987 5 L HA -0.331 4.010 4.340 0.003 0.000 0.230 5 L C 1.977 178.686 176.870 -0.268 0.000 1.089 5 L CA 2.107 56.793 54.840 -0.256 0.000 0.802 5 L CB -0.356 41.522 42.059 -0.301 0.000 0.905 5 L HN 0.362 nan 8.230 nan 0.000 0.441 6 E N -0.519 119.557 120.200 -0.206 0.000 2.171 6 E HA -0.211 4.141 4.350 0.003 0.000 0.197 6 E C 2.094 178.610 176.600 -0.140 0.000 0.997 6 E CA 1.405 57.705 56.400 -0.166 0.000 0.810 6 E CB -0.143 29.491 29.700 -0.110 0.000 0.738 6 E HN 0.594 nan 8.360 nan 0.000 0.467 7 E N -0.424 119.703 120.200 -0.122 0.000 2.122 7 E HA -0.060 4.292 4.350 0.003 0.000 0.190 7 E C 2.076 178.615 176.600 -0.102 0.000 0.977 7 E CA 0.330 56.676 56.400 -0.090 0.000 0.820 7 E CB -0.118 29.543 29.700 -0.066 0.000 0.770 7 E HN 0.299 nan 8.360 nan 0.000 0.462 8 I N 1.183 121.667 120.570 -0.144 0.000 2.226 8 I HA -0.211 3.961 4.170 0.003 0.000 0.245 8 I C 2.432 178.394 176.117 -0.259 0.000 1.100 8 I CA 0.941 62.148 61.300 -0.154 0.000 1.374 8 I CB -1.063 36.828 38.000 -0.183 0.000 1.057 8 I HN 0.093 nan 8.210 nan 0.000 0.413 9 L N 0.361 121.347 121.223 -0.394 0.000 2.265 9 L HA -0.185 4.157 4.340 0.003 0.000 0.215 9 L C 2.301 179.072 176.870 -0.166 0.000 1.117 9 L CA 1.088 55.620 54.840 -0.513 0.000 0.782 9 L CB -0.508 41.314 42.059 -0.395 0.000 0.914 9 L HN 0.251 nan 8.230 nan 0.000 0.441 10 K N 0.176 120.527 120.400 -0.081 0.000 2.366 10 K HA -0.023 4.298 4.320 0.003 0.000 0.198 10 K C 0.433 177.071 176.600 0.062 0.000 1.044 10 K CA 0.468 56.755 56.287 0.001 0.000 0.973 10 K CB 0.093 32.585 32.500 -0.013 0.000 0.767 10 K HN 0.296 nan 8.250 nan 0.000 0.475 11 K N 1.484 121.940 120.400 0.093 0.000 2.202 11 K HA 0.083 4.405 4.320 0.003 0.000 0.264 11 K C 0.116 176.852 176.600 0.226 0.000 1.010 11 K CA -0.406 55.967 56.287 0.144 0.000 0.940 11 K CB 0.565 33.153 32.500 0.146 0.000 0.983 11 K HN -0.132 nan 8.250 nan 0.000 0.475 12 Q N 2.421 122.296 119.800 0.124 0.000 2.271 12 Q HA 0.108 4.450 4.340 0.003 0.000 0.273 12 Q C -2.229 173.775 176.000 0.006 0.000 1.051 12 Q CA -1.616 54.228 55.803 0.068 0.000 0.901 12 Q CB 0.299 29.056 28.738 0.031 0.000 1.174 12 Q HN 0.319 nan 8.270 nan 0.000 0.385 13 P HA -0.042 nan 4.420 nan 0.000 0.264 13 P C 0.710 177.903 177.300 -0.179 0.000 1.183 13 P CA 0.166 62.997 63.100 -0.449 0.000 0.763 13 P CB 0.573 31.894 31.700 -0.631 0.000 0.807 14 L N 1.601 122.758 121.223 -0.111 0.000 2.131 14 L HA -0.077 4.264 4.340 0.003 0.000 0.210 14 L C 0.601 177.520 176.870 0.081 0.000 1.092 14 L CA 1.448 56.292 54.840 0.006 0.000 0.759 14 L CB -0.291 41.790 42.059 0.037 0.000 0.903 14 L HN 0.459 nan 8.230 nan 0.000 0.435 15 Y N -1.510 118.711 120.300 -0.132 0.000 2.521 15 Y HA 0.336 4.887 4.550 0.003 0.000 0.328 15 Y C -1.195 174.626 175.900 -0.132 0.000 1.151 15 Y CA -1.269 56.770 58.100 -0.102 0.000 1.054 15 Y CB 1.619 40.041 38.460 -0.063 0.000 1.338 15 Y HN -0.309 nan 8.280 nan 0.000 0.453 16 S N 3.502 118.649 115.700 -0.921 0.000 2.605 16 S HA 0.746 5.218 4.470 0.003 0.000 0.308 16 S C -0.028 174.003 174.600 -0.949 0.000 1.113 16 S CA -0.250 57.537 58.200 -0.688 0.000 1.049 16 S CB 1.434 64.404 63.200 -0.384 0.000 1.001 16 S HN 1.037 nan 8.310 nan 0.000 0.480 17 G N 1.336 109.792 108.800 -0.572 0.000 2.702 17 G HA2 0.390 4.352 3.960 0.003 0.000 0.254 17 G HA3 0.390 4.352 3.960 0.003 0.000 0.254 17 G C 0.333 175.155 174.900 -0.129 0.000 1.380 17 G CA -0.700 44.228 45.100 -0.286 0.000 1.042 17 G HN 0.607 nan 8.290 nan 0.000 0.557 18 K N -0.586 119.797 120.400 -0.028 0.000 2.365 18 K HA 0.135 4.457 4.320 0.003 0.000 0.199 18 K C 1.593 178.212 176.600 0.031 0.000 1.045 18 K CA 1.040 57.334 56.287 0.011 0.000 0.962 18 K CB 0.240 32.770 32.500 0.050 0.000 0.759 18 K HN 0.336 nan 8.250 nan 0.000 0.469 19 A N 0.341 123.164 122.820 0.005 0.000 2.295 19 A HA 0.173 4.495 4.320 0.003 0.000 0.193 19 A C -0.033 177.532 177.584 -0.032 0.000 1.512 19 A CA -0.153 51.888 52.037 0.008 0.000 1.103 19 A CB 0.696 19.706 19.000 0.018 0.000 1.331 19 A HN -0.021 nan 8.150 nan 0.000 0.501 20 K N -0.082 120.275 120.400 -0.073 0.000 2.443 20 K HA 0.689 5.011 4.320 0.003 0.000 0.251 20 K C -1.334 175.221 176.600 -0.074 0.000 0.972 20 K CA -0.512 55.713 56.287 -0.103 0.000 0.833 20 K CB 2.211 34.558 32.500 -0.254 0.000 1.317 20 K HN 0.074 nan 8.250 nan 0.000 0.441 21 S N 1.692 117.378 115.700 -0.023 0.000 2.473 21 S HA 0.479 4.950 4.470 0.003 0.000 0.307 21 S C -0.496 174.064 174.600 -0.065 0.000 1.094 21 S CA -0.798 57.336 58.200 -0.110 0.000 1.070 21 S CB 0.673 63.796 63.200 -0.128 0.000 1.019 21 S HN 0.326 nan 8.310 nan 0.000 0.480 22 I N 3.756 124.248 120.570 -0.131 0.000 2.312 22 I HA 0.356 4.528 4.170 0.003 0.000 0.290 22 I C -0.871 175.163 176.117 -0.139 0.000 1.008 22 I CA -0.509 60.787 61.300 -0.005 0.000 1.226 22 I CB 0.086 38.142 38.000 0.094 0.000 1.371 22 I HN 0.601 nan 8.210 nan 0.000 0.468 23 Y N 3.359 123.705 120.300 0.077 0.000 2.409 23 Y HA 0.352 4.903 4.550 0.002 0.000 0.339 23 Y C 0.700 176.625 175.900 0.042 0.000 1.033 23 Y CA -0.851 57.282 58.100 0.054 0.000 1.094 23 Y CB 1.584 40.069 38.460 0.042 0.000 1.210 23 Y HN 0.525 nan 8.280 nan 0.000 0.456 24 E N 2.549 122.857 120.200 0.181 0.000 2.313 24 E HA 0.267 4.618 4.350 0.003 0.000 0.276 24 E C -0.364 176.288 176.600 0.087 0.000 1.031 24 E CA 0.065 56.529 56.400 0.106 0.000 0.857 24 E CB 0.639 30.383 29.700 0.072 0.000 1.040 24 E HN 0.782 nan 8.360 nan 0.000 0.408 25 I N 2.348 122.951 120.570 0.055 0.000 3.366 25 I HA 0.125 4.296 4.170 0.003 0.000 0.267 25 I C 0.196 176.322 176.117 0.015 0.000 1.149 25 I CA 0.069 61.384 61.300 0.026 0.000 1.436 25 I CB 0.242 38.249 38.000 0.012 0.000 1.379 25 I HN 0.646 nan 8.210 nan 0.000 0.460 26 D N -1.681 118.728 120.400 0.016 0.000 2.946 26 D HA 0.046 4.687 4.640 0.003 0.000 0.337 26 D C 0.029 176.336 176.300 0.012 0.000 1.332 26 D CA -0.486 53.520 54.000 0.010 0.000 0.935 26 D CB 0.136 40.937 40.800 0.001 0.000 1.440 26 D HN -0.236 nan 8.370 nan 0.000 0.540 27 D N -0.444 119.961 120.400 0.007 0.000 2.149 27 D HA -0.114 4.527 4.640 0.003 0.000 0.198 27 D C 0.529 176.833 176.300 0.008 0.000 0.990 27 D CA 1.750 55.755 54.000 0.008 0.000 0.839 27 D CB 0.095 40.897 40.800 0.004 0.000 0.948 27 D HN 0.640 nan 8.370 nan 0.000 0.460 28 D N -0.583 119.820 120.400 0.005 0.000 2.535 28 D HA 0.107 4.748 4.640 0.003 0.000 0.229 28 D C -0.027 176.274 176.300 0.002 0.000 1.238 28 D CA -0.148 53.855 54.000 0.004 0.000 0.824 28 D CB 0.576 41.375 40.800 -0.001 0.000 1.045 28 D HN 0.028 nan 8.370 nan 0.000 0.500 29 K N 0.298 120.700 120.400 0.004 0.000 2.502 29 K HA 0.535 4.856 4.320 0.003 0.000 0.257 29 K C -0.915 175.696 176.600 0.019 0.000 0.938 29 K CA -0.974 55.312 56.287 -0.001 0.000 0.819 29 K CB 3.297 35.787 32.500 -0.017 0.000 1.333 29 K HN -0.006 nan 8.250 nan 0.000 0.434 30 V N -0.803 119.126 119.914 0.025 0.000 3.040 30 V HA 0.637 4.759 4.120 0.003 0.000 0.312 30 V C -1.344 174.799 176.094 0.082 0.000 1.115 30 V CA -1.179 61.160 62.300 0.065 0.000 0.998 30 V CB 1.777 33.650 31.823 0.083 0.000 1.042 30 V HN 0.649 nan 8.190 nan 0.000 0.433 31 L N 3.465 124.774 121.223 0.144 0.000 2.272 31 L HA 0.678 5.020 4.340 0.003 0.000 0.289 31 L C -0.581 176.464 176.870 0.292 0.000 1.032 31 L CA -0.094 54.854 54.840 0.179 0.000 0.810 31 L CB 0.729 42.861 42.059 0.123 0.000 1.205 31 L HN 0.674 nan 8.230 nan 0.000 0.422 32 I N 4.952 125.704 120.570 0.304 0.000 2.330 32 I HA 0.326 4.497 4.170 0.003 0.000 0.289 32 I C -0.122 176.261 176.117 0.444 0.000 1.001 32 I CA -0.421 61.069 61.300 0.317 0.000 1.193 32 I CB 1.482 39.635 38.000 0.255 0.000 1.345 32 I HN 0.636 nan 8.210 nan 0.000 0.461 33 E N 7.333 127.785 120.200 0.420 0.000 2.081 33 E HA 0.288 4.639 4.350 0.003 0.000 0.281 33 E C -1.274 175.478 176.600 0.254 0.000 0.986 33 E CA -0.628 56.044 56.400 0.453 0.000 0.796 33 E CB 0.740 30.783 29.700 0.572 0.000 1.085 33 E HN 0.390 nan 8.360 nan 0.000 0.398 34 F N 4.772 124.782 119.950 0.100 0.000 2.434 34 F HA 0.247 4.775 4.527 0.002 0.000 0.358 34 F C 1.184 177.010 175.800 0.042 0.000 1.136 34 F CA -0.478 57.568 58.000 0.077 0.000 1.157 34 F CB 0.581 39.621 39.000 0.066 0.000 1.167 34 F HN 0.300 nan 8.300 nan 0.000 0.539 35 R N 1.641 122.233 120.500 0.155 0.000 2.574 35 R HA 0.121 4.463 4.340 0.003 0.000 0.266 35 R C 0.161 176.525 176.300 0.106 0.000 1.157 35 R CA -0.722 55.447 56.100 0.116 0.000 1.187 35 R CB 0.467 30.818 30.300 0.086 0.000 1.179 35 R HN 0.473 nan 8.270 nan 0.000 0.600 36 D N 0.251 120.692 120.400 0.069 0.000 2.339 36 D HA 0.030 4.671 4.640 0.003 0.000 0.217 36 D C -0.418 175.868 176.300 -0.025 0.000 1.050 36 D CA 0.667 54.687 54.000 0.032 0.000 0.856 36 D CB 0.056 40.867 40.800 0.020 0.000 0.922 36 D HN 0.295 nan 8.370 nan 0.000 0.518 37 D N 0.850 121.254 120.400 0.007 0.000 2.414 37 D HA 0.126 4.767 4.640 0.003 0.000 0.242 37 D C 0.175 176.416 176.300 -0.099 0.000 1.129 37 D CA 0.389 54.377 54.000 -0.021 0.000 0.885 37 D CB 1.825 42.705 40.800 0.133 0.000 1.198 37 D HN 0.094 nan 8.370 nan 0.000 0.437 38 I N 1.031 121.435 120.570 -0.277 0.000 2.569 38 I HA 0.229 4.401 4.170 0.003 0.000 0.290 38 I C -0.491 175.469 176.117 -0.261 0.000 1.088 38 I CA -0.206 60.886 61.300 -0.346 0.000 1.047 38 I CB 1.929 39.503 38.000 -0.710 0.000 1.237 38 I HN 0.376 nan 8.210 nan 0.000 0.421 39 T N 3.384 117.953 114.554 0.025 0.000 2.887 39 T HA 0.968 5.320 4.350 0.003 0.000 0.292 39 T C -0.775 174.148 174.700 0.373 0.000 1.087 39 T CA -0.683 61.580 62.100 0.271 0.000 1.009 39 T CB 2.087 71.084 68.868 0.215 0.000 1.203 39 T HN 0.897 nan 8.240 nan 0.000 0.518 40 A N -0.747 122.273 122.820 0.333 0.000 2.610 40 A HA 0.834 5.155 4.320 0.003 0.000 0.291 40 A C 0.657 178.309 177.584 0.113 0.000 1.086 40 A CA -0.201 51.962 52.037 0.210 0.000 0.677 40 A CB 0.536 19.633 19.000 0.162 0.000 1.278 40 A HN 2.489 nan 8.150 nan 0.000 0.414 41 G N 0.954 109.798 108.800 0.073 0.000 2.249 41 G HA2 -0.240 3.721 3.960 0.003 0.000 0.273 41 G HA3 -0.240 3.721 3.960 0.003 0.000 0.273 41 G C 0.167 175.098 174.900 0.052 0.000 1.036 41 G CA 0.794 45.921 45.100 0.046 0.000 0.824 41 G HN 2.040 nan 8.290 nan 0.000 0.504 42 N N -2.500 116.239 118.700 0.065 0.000 2.699 42 N HA -0.116 4.626 4.740 0.003 0.000 0.257 42 N C 1.512 177.057 175.510 0.059 0.000 1.077 42 N CA 0.898 53.982 53.050 0.056 0.000 0.702 42 N CB -1.142 37.368 38.487 0.039 0.000 0.886 42 N HN 2.051 nan 8.380 nan 0.000 0.549 43 G N -0.447 108.404 108.800 0.086 0.000 2.284 43 G HA2 -0.427 3.534 3.960 0.003 0.000 0.261 43 G HA3 -0.427 3.534 3.960 0.003 0.000 0.261 43 G C 1.175 176.128 174.900 0.088 0.000 0.997 43 G CA 1.115 46.268 45.100 0.087 0.000 0.621 43 G HN 1.102 nan 8.290 nan 0.000 0.534 44 A N 0.018 122.880 122.820 0.070 0.000 1.978 44 A HA 0.226 4.547 4.320 0.003 0.000 0.220 44 A C 1.370 179.000 177.584 0.076 0.000 1.170 44 A CA 2.392 54.462 52.037 0.054 0.000 0.636 44 A CB -0.089 18.930 19.000 0.032 0.000 0.810 44 A HN 0.707 nan 8.150 nan 0.000 0.448 45 K N -0.209 120.258 120.400 0.112 0.000 2.323 45 K HA 0.405 4.726 4.320 0.003 0.000 0.259 45 K C -1.159 175.640 176.600 0.332 0.000 0.947 45 K CA -0.645 55.724 56.287 0.137 0.000 0.819 45 K CB 0.691 33.181 32.500 -0.018 0.000 1.109 45 K HN 0.512 nan 8.250 nan 0.000 0.429 46 H N 2.159 121.372 119.070 0.238 0.000 2.961 46 H HA 0.463 5.021 4.556 0.002 0.000 0.371 46 H C -1.844 173.621 175.328 0.228 0.000 1.190 46 H CA -0.404 55.790 56.048 0.242 0.000 1.138 46 H CB 2.502 32.332 29.762 0.112 0.000 1.816 46 H HN 0.816 nan 8.280 nan 0.000 0.551 47 D N 1.421 121.317 120.400 -0.840 0.000 2.692 47 D HA 0.362 5.004 4.640 0.003 0.000 0.290 47 D C -1.556 174.323 176.300 -0.701 0.000 1.281 47 D CA -0.260 53.407 54.000 -0.554 0.000 0.804 47 D CB 2.299 43.019 40.800 -0.132 0.000 1.331 47 D HN 0.259 nan 8.370 nan 0.000 0.432 48 V N 1.751 121.478 119.914 -0.312 0.000 2.443 48 V HA 0.495 4.616 4.120 0.003 0.000 0.293 48 V C -0.617 175.396 176.094 -0.136 0.000 1.021 48 V CA -0.692 61.498 62.300 -0.183 0.000 0.848 48 V CB 1.525 33.322 31.823 -0.044 0.000 0.998 48 V HN 0.373 nan 8.190 nan 0.000 0.424 49 K N 3.433 123.743 120.400 -0.149 0.000 2.450 49 K HA 0.446 4.767 4.320 0.003 0.000 0.257 49 K C -0.513 176.050 176.600 -0.061 0.000 0.953 49 K CA -0.862 55.355 56.287 -0.117 0.000 0.844 49 K CB 1.939 34.327 32.500 -0.187 0.000 1.103 49 K HN 0.485 nan 8.250 nan 0.000 0.429 50 Q N 0.841 120.624 119.800 -0.029 0.000 2.286 50 Q HA -0.007 4.335 4.340 0.003 0.000 0.290 50 Q C 1.072 177.089 176.000 0.029 0.000 1.049 50 Q CA 1.956 57.762 55.803 0.004 0.000 0.923 50 Q CB 0.867 29.608 28.738 0.005 0.000 1.183 50 Q HN 0.986 nan 8.270 nan 0.000 0.383 51 G N 3.792 112.638 108.800 0.076 0.000 2.241 51 G HA2 -0.308 3.654 3.960 0.003 0.000 0.244 51 G HA3 -0.308 3.654 3.960 0.003 0.000 0.244 51 G C 1.012 176.006 174.900 0.156 0.000 0.998 51 G CA 0.526 45.724 45.100 0.163 0.000 0.621 51 G HN 0.612 nan 8.290 nan 0.000 0.519 52 K N 0.788 121.239 120.400 0.085 0.000 2.002 52 K HA -0.036 4.285 4.320 0.003 0.000 0.209 52 K C 2.719 179.412 176.600 0.155 0.000 1.048 52 K CA 2.101 58.453 56.287 0.109 0.000 0.930 52 K CB -0.831 31.688 32.500 0.032 0.000 0.714 52 K HN 0.431 nan 8.250 nan 0.000 0.438 53 G N 0.362 109.254 108.800 0.154 0.000 2.440 53 G HA2 -0.312 3.649 3.960 0.003 0.000 0.218 53 G HA3 -0.312 3.649 3.960 0.003 0.000 0.218 53 G C 1.436 176.415 174.900 0.132 0.000 1.154 53 G CA 1.058 46.278 45.100 0.200 0.000 0.767 53 G HN 0.452 nan 8.290 nan 0.000 0.552 54 Y N 1.433 121.737 120.300 0.008 0.000 2.097 54 Y HA -0.081 4.471 4.550 0.003 0.000 0.282 54 Y C 2.518 178.397 175.900 -0.036 0.000 1.152 54 Y CA 1.445 59.540 58.100 -0.009 0.000 1.136 54 Y CB -0.621 37.846 38.460 0.011 0.000 0.975 54 Y HN 0.127 nan 8.280 nan 0.000 0.498 55 L N 0.297 121.333 121.223 -0.312 0.000 2.046 55 L HA -0.251 4.090 4.340 0.003 0.000 0.208 55 L C 2.243 178.922 176.870 -0.319 0.000 1.077 55 L CA 1.960 56.555 54.840 -0.409 0.000 0.747 55 L CB -0.737 41.253 42.059 -0.115 0.000 0.896 55 L HN 0.348 nan 8.230 nan 0.000 0.432 56 N N -0.234 118.354 118.700 -0.187 0.000 2.142 56 N HA -0.125 4.617 4.740 0.003 0.000 0.186 56 N C 1.958 177.137 175.510 -0.553 0.000 1.023 56 N CA 0.915 53.836 53.050 -0.214 0.000 0.852 56 N CB -0.083 38.458 38.487 0.089 0.000 0.998 56 N HN 0.294 nan 8.380 nan 0.000 0.424 57 A N 1.362 123.641 122.820 -0.903 0.000 1.902 57 A HA -0.116 4.206 4.320 0.003 0.000 0.217 57 A C 2.122 179.172 177.584 -0.890 0.000 1.181 57 A CA 0.941 52.178 52.037 -1.334 0.000 0.623 57 A CB -0.660 17.826 19.000 -0.856 0.000 0.818 57 A HN 0.223 nan 8.150 nan 0.000 0.443 58 L N 0.015 120.782 121.223 -0.760 0.000 2.017 58 L HA -0.115 4.227 4.340 0.003 0.000 0.208 58 L C 2.233 178.736 176.870 -0.612 0.000 1.073 58 L CA 1.824 56.165 54.840 -0.832 0.000 0.745 58 L CB -0.456 41.256 42.059 -0.578 0.000 0.894 58 L HN 0.444 nan 8.230 nan 0.000 0.432 59 I N -1.578 118.707 120.570 -0.476 0.000 2.252 59 I HA -0.255 3.916 4.170 0.003 0.000 0.245 59 I C 2.621 178.501 176.117 -0.396 0.000 1.102 59 I CA 1.351 62.434 61.300 -0.363 0.000 1.385 59 I CB -0.447 37.387 38.000 -0.276 0.000 1.064 59 I HN 0.288 nan 8.210 nan 0.000 0.414 60 S N 0.161 115.606 115.700 -0.426 0.000 2.382 60 S HA -0.180 4.292 4.470 0.003 0.000 0.228 60 S C 2.231 176.544 174.600 -0.479 0.000 1.027 60 S CA 1.977 59.908 58.200 -0.449 0.000 0.991 60 S CB -0.132 62.935 63.200 -0.221 0.000 0.823 60 S HN 0.398 nan 8.310 nan 0.000 0.469 61 S N 1.070 116.503 115.700 -0.445 0.000 2.368 61 S HA -0.079 4.393 4.470 0.003 0.000 0.225 61 S C 1.851 176.126 174.600 -0.540 0.000 1.030 61 S CA 1.563 59.445 58.200 -0.530 0.000 0.999 61 S CB -0.380 62.565 63.200 -0.424 0.000 0.844 61 S HN 0.540 nan 8.310 nan 0.000 0.459 62 K N 1.875 122.028 120.400 -0.412 0.000 2.057 62 K HA 0.075 4.397 4.320 0.003 0.000 0.206 62 K C 1.808 178.220 176.600 -0.313 0.000 1.050 62 K CA 1.235 57.337 56.287 -0.308 0.000 0.935 62 K CB -0.625 31.709 32.500 -0.277 0.000 0.715 62 K HN 0.315 nan 8.250 nan 0.000 0.439 63 L N -0.426 120.568 121.223 -0.383 0.000 2.093 63 L HA -0.100 4.241 4.340 0.003 0.000 0.208 63 L C 2.160 178.851 176.870 -0.298 0.000 1.085 63 L CA 0.917 55.528 54.840 -0.382 0.000 0.755 63 L CB -0.495 41.294 42.059 -0.450 0.000 0.904 63 L HN 0.086 nan 8.230 nan 0.000 0.435 64 F N 0.825 120.588 119.950 -0.312 0.000 2.134 64 F HA -0.181 4.346 4.527 0.001 0.000 0.299 64 F C 2.574 178.241 175.800 -0.221 0.000 1.097 64 F CA 1.135 58.973 58.000 -0.269 0.000 1.264 64 F CB -0.614 38.141 39.000 -0.408 0.000 1.001 64 F HN 0.116 nan 8.300 nan 0.000 0.479 65 E N -0.250 119.878 120.200 -0.121 0.000 2.153 65 E HA -0.179 4.173 4.350 0.003 0.000 0.194 65 E C 2.376 178.968 176.600 -0.013 0.000 0.988 65 E CA 0.987 57.380 56.400 -0.013 0.000 0.811 65 E CB -0.302 29.383 29.700 -0.025 0.000 0.746 65 E HN 0.357 nan 8.360 nan 0.000 0.466 66 A N 1.135 123.909 122.820 -0.077 0.000 1.897 66 A HA -0.111 4.211 4.320 0.003 0.000 0.215 66 A C 2.175 179.732 177.584 -0.045 0.000 1.181 66 A CA 0.808 52.794 52.037 -0.085 0.000 0.620 66 A CB -0.493 18.411 19.000 -0.160 0.000 0.821 66 A HN 0.106 nan 8.150 nan 0.000 0.443 67 L N -0.588 120.622 121.223 -0.022 0.000 2.017 67 L HA -0.170 4.172 4.340 0.003 0.000 0.208 67 L C 2.672 179.571 176.870 0.047 0.000 1.073 67 L CA 1.293 56.144 54.840 0.018 0.000 0.745 67 L CB -0.625 41.477 42.059 0.072 0.000 0.894 67 L HN 0.353 nan 8.230 nan 0.000 0.432 68 E N 0.408 120.655 120.200 0.078 0.000 2.085 68 E HA -0.246 4.105 4.350 0.003 0.000 0.194 68 E C 1.986 178.615 176.600 0.049 0.000 0.994 68 E CA 1.222 57.670 56.400 0.079 0.000 0.801 68 E CB -0.160 29.611 29.700 0.118 0.000 0.743 68 E HN 0.551 nan 8.360 nan 0.000 0.453 69 E N 0.204 120.424 120.200 0.034 0.000 2.333 69 E HA -0.125 4.226 4.350 0.003 0.000 0.198 69 E C 0.852 177.458 176.600 0.010 0.000 1.007 69 E CA 0.530 56.941 56.400 0.018 0.000 0.845 69 E CB -0.096 29.606 29.700 0.003 0.000 0.766 69 E HN 0.171 nan 8.360 nan 0.000 0.507 70 N N -1.198 117.508 118.700 0.009 0.000 2.235 70 N HA 0.104 4.846 4.740 0.003 0.000 0.209 70 N C 0.505 176.025 175.510 0.016 0.000 1.122 70 N CA 0.523 53.577 53.050 0.007 0.000 0.845 70 N CB 1.554 40.039 38.487 -0.004 0.000 1.004 70 N HN 0.177 nan 8.380 nan 0.000 0.499 71 G N -0.637 108.178 108.800 0.024 0.000 2.175 71 G HA2 -0.266 3.695 3.960 0.003 0.000 0.244 71 G HA3 -0.266 3.695 3.960 0.003 0.000 0.244 71 G C -0.063 174.858 174.900 0.035 0.000 0.982 71 G CA 0.027 45.144 45.100 0.027 0.000 0.641 71 G HN 0.161 nan 8.290 nan 0.000 0.527 72 V N 2.703 122.642 119.914 0.042 0.000 2.470 72 V HA 0.350 4.471 4.120 0.003 0.000 0.276 72 V C 0.485 176.616 176.094 0.063 0.000 1.040 72 V CA -0.516 61.816 62.300 0.053 0.000 1.008 72 V CB 1.345 33.204 31.823 0.060 0.000 0.990 72 V HN 0.215 nan 8.190 nan 0.000 0.477 73 K N 4.202 124.634 120.400 0.053 0.000 2.297 73 K HA 0.412 4.734 4.320 0.003 0.000 0.286 73 K C 0.354 176.983 176.600 0.049 0.000 1.053 73 K CA -0.025 56.291 56.287 0.048 0.000 0.940 73 K CB 1.191 33.712 32.500 0.034 0.000 1.019 73 K HN 0.945 nan 8.250 nan 0.000 0.475 74 T N -1.762 112.820 114.554 0.047 0.000 2.888 74 T HA 0.252 4.603 4.350 0.003 0.000 0.288 74 T C 0.921 175.633 174.700 0.019 0.000 1.063 74 T CA -0.622 61.478 62.100 0.000 0.000 1.010 74 T CB 1.028 69.867 68.868 -0.049 0.000 1.214 74 T HN 0.684 nan 8.240 nan 0.000 0.533 75 H N -0.267 118.659 119.070 -0.239 0.000 2.539 75 H HA 0.147 4.704 4.556 0.003 0.000 0.267 75 H C 0.124 175.350 175.328 -0.170 0.000 0.982 75 H CA -0.524 55.422 56.048 -0.170 0.000 1.146 75 H CB -1.113 28.570 29.762 -0.132 0.000 1.382 75 H HN 0.629 nan 8.280 nan 0.000 0.577 76 Y N 1.129 121.239 120.300 -0.316 0.000 2.544 76 Y HA 0.184 4.736 4.550 0.003 0.000 0.330 76 Y C 0.765 176.576 175.900 -0.149 0.000 1.136 76 Y CA 0.010 57.898 58.100 -0.353 0.000 1.417 76 Y CB 0.387 38.669 38.460 -0.298 0.000 1.229 76 Y HN 0.047 nan 8.280 nan 0.000 0.532 77 I N 4.149 124.286 120.570 -0.722 0.000 3.366 77 I HA 0.125 4.297 4.170 0.003 0.000 0.267 77 I C -0.339 175.284 176.117 -0.823 0.000 1.149 77 I CA 0.038 60.994 61.300 -0.574 0.000 1.436 77 I CB 0.357 38.177 38.000 -0.300 0.000 1.379 77 I HN 0.545 nan 8.210 nan 0.000 0.460 78 K N -0.268 119.638 120.400 -0.823 0.000 2.597 78 K HA 0.272 4.593 4.320 0.003 0.000 0.282 78 K C -1.709 174.879 176.600 -0.021 0.000 0.975 78 K CA -0.775 55.235 56.287 -0.461 0.000 0.867 78 K CB 1.694 34.089 32.500 -0.175 0.000 1.465 78 K HN -0.119 nan 8.250 nan 0.000 0.417 79 Y N 2.783 123.151 120.300 0.113 0.000 2.330 79 Y HA 0.521 5.073 4.550 0.004 0.000 0.336 79 Y C -1.041 174.941 175.900 0.136 0.000 1.036 79 Y CA -1.459 56.767 58.100 0.209 0.000 1.125 79 Y CB 1.123 39.736 38.460 0.255 0.000 1.194 79 Y HN 0.533 nan 8.280 nan 0.000 0.469 80 I N 6.489 126.903 120.570 -0.260 0.000 2.420 80 I HA 0.210 4.382 4.170 0.003 0.000 0.282 80 I C -0.059 175.782 176.117 -0.461 0.000 1.019 80 I CA -0.833 60.298 61.300 -0.282 0.000 1.130 80 I CB 1.110 39.103 38.000 -0.010 0.000 1.262 80 I HN 0.688 nan 8.210 nan 0.000 0.454 81 E N 7.579 127.393 120.200 -0.643 0.000 2.437 81 E HA 0.025 4.376 4.350 0.003 0.000 0.263 81 E C -1.292 175.285 176.600 -0.038 0.000 1.030 81 E CA -0.889 55.283 56.400 -0.379 0.000 0.934 81 E CB 1.105 30.694 29.700 -0.185 0.000 0.943 81 E HN 0.404 nan 8.360 nan 0.000 0.444 82 P HA -0.023 nan 4.420 nan 0.000 0.232 82 P C 0.631 178.038 177.300 0.178 0.000 1.170 82 P CA 0.812 63.942 63.100 0.050 0.000 0.824 82 P CB 0.494 32.124 31.700 -0.117 0.000 0.896 83 R N -0.786 119.597 120.500 -0.194 0.000 2.668 83 R HA 0.208 4.550 4.340 0.003 0.000 0.435 83 R C -1.189 174.962 176.300 -0.249 0.000 1.059 83 R CA -0.493 55.502 56.100 -0.175 0.000 1.073 83 R CB -0.574 29.638 30.300 -0.146 0.000 1.401 83 R HN 0.018 nan 8.270 nan 0.000 0.590 84 Y N 0.592 121.050 120.300 0.264 0.000 2.509 84 Y HA 0.618 5.170 4.550 0.002 0.000 0.341 84 Y C 0.233 176.340 175.900 0.344 0.000 1.038 84 Y CA -1.186 57.082 58.100 0.279 0.000 1.089 84 Y CB 1.995 40.525 38.460 0.116 0.000 1.241 84 Y HN 0.019 nan 8.280 nan 0.000 0.468 85 M N 3.525 123.441 119.600 0.526 0.000 2.271 85 M HA 0.520 5.001 4.480 0.003 0.000 0.285 85 M C -2.211 174.232 176.300 0.239 0.000 1.059 85 M CA -0.656 54.904 55.300 0.433 0.000 0.940 85 M CB 1.133 34.072 32.600 0.565 0.000 1.636 85 M HN 0.503 nan 8.290 nan 0.000 0.460 86 I N 3.904 124.530 120.570 0.093 0.000 2.365 86 I HA 0.685 4.856 4.170 0.003 0.000 0.291 86 I C 0.152 176.192 176.117 -0.128 0.000 1.004 86 I CA -0.229 61.061 61.300 -0.016 0.000 1.311 86 I CB 0.611 38.571 38.000 -0.068 0.000 1.401 86 I HN 0.807 nan 8.210 nan 0.000 0.491 87 A N 6.728 129.466 122.820 -0.136 0.000 2.556 87 A HA 0.608 4.930 4.320 0.003 0.000 0.294 87 A C -0.469 177.034 177.584 -0.134 0.000 1.091 87 A CA -0.891 50.981 52.037 -0.275 0.000 0.704 87 A CB 1.424 20.056 19.000 -0.613 0.000 1.300 87 A HN 0.627 nan 8.150 nan 0.000 0.406 88 K N 1.283 121.622 120.400 -0.102 0.000 2.401 88 K HA 0.151 4.473 4.320 0.003 0.000 0.278 88 K C -0.041 176.578 176.600 0.032 0.000 1.018 88 K CA -0.018 56.258 56.287 -0.018 0.000 0.981 88 K CB 0.721 33.225 32.500 0.006 0.000 0.933 88 K HN 0.599 nan 8.250 nan 0.000 0.477 89 K N 2.634 123.051 120.400 0.028 0.000 2.350 89 K HA 0.133 4.455 4.320 0.003 0.000 0.279 89 K C -0.418 176.208 176.600 0.043 0.000 1.027 89 K CA -0.416 55.897 56.287 0.043 0.000 0.969 89 K CB 0.544 33.061 32.500 0.029 0.000 0.954 89 K HN 0.476 nan 8.250 nan 0.000 0.474 90 V N 0.123 120.066 119.914 0.049 0.000 3.130 90 V HA 0.450 4.572 4.120 0.003 0.000 0.310 90 V C -1.064 175.034 176.094 0.007 0.000 1.158 90 V CA -1.061 61.255 62.300 0.027 0.000 1.029 90 V CB 1.761 33.601 31.823 0.028 0.000 1.057 90 V HN 0.882 nan 8.190 nan 0.000 0.436 91 E N 2.117 122.312 120.200 -0.007 0.000 2.081 91 E HA 0.402 4.754 4.350 0.003 0.000 0.281 91 E C -0.723 175.859 176.600 -0.029 0.000 0.986 91 E CA -0.800 55.588 56.400 -0.021 0.000 0.796 91 E CB 1.054 30.743 29.700 -0.019 0.000 1.085 91 E HN 0.642 nan 8.360 nan 0.000 0.398 92 I N 5.680 126.225 120.570 -0.042 0.000 2.618 92 I HA 0.040 4.212 4.170 0.003 0.000 0.284 92 I C 0.611 176.701 176.117 -0.045 0.000 1.146 92 I CA 0.076 61.347 61.300 -0.048 0.000 1.425 92 I CB 0.306 38.269 38.000 -0.062 0.000 1.383 92 I HN 0.570 nan 8.210 nan 0.000 0.562 93 I N 9.021 129.564 120.570 -0.046 0.000 2.396 93 I HA 0.113 4.284 4.170 0.003 0.000 0.289 93 I C -1.424 174.672 176.117 -0.035 0.000 1.056 93 I CA -1.480 59.794 61.300 -0.044 0.000 1.365 93 I CB 0.872 38.832 38.000 -0.067 0.000 1.407 93 I HN 0.356 nan 8.210 nan 0.000 0.509 94 P HA 0.118 nan 4.420 nan 0.000 0.251 94 P C -0.442 176.900 177.300 0.070 0.000 1.624 94 P CA 0.728 63.849 63.100 0.034 0.000 0.907 94 P CB -0.428 31.335 31.700 0.105 0.000 1.867 95 I N -0.141 120.423 120.570 -0.010 0.000 2.569 95 I HA 0.273 4.444 4.170 0.003 0.000 0.290 95 I C 0.035 176.117 176.117 -0.059 0.000 1.088 95 I CA -1.032 60.245 61.300 -0.040 0.000 1.047 95 I CB 2.744 40.626 38.000 -0.196 0.000 1.237 95 I HN -0.179 nan 8.210 nan 0.000 0.421 96 E N 4.946 125.143 120.200 -0.004 0.000 2.115 96 E HA 0.351 4.702 4.350 0.003 0.000 0.282 96 E C -1.161 175.466 176.600 0.044 0.000 0.987 96 E CA -0.371 56.041 56.400 0.020 0.000 0.797 96 E CB 1.225 30.951 29.700 0.044 0.000 1.086 96 E HN 0.285 nan 8.360 nan 0.000 0.397 97 V N 6.807 126.742 119.914 0.035 0.000 2.368 97 V HA 0.305 4.427 4.120 0.003 0.000 0.266 97 V C 0.160 176.299 176.094 0.076 0.000 1.045 97 V CA -0.393 61.979 62.300 0.120 0.000 0.899 97 V CB 0.293 32.171 31.823 0.091 0.000 1.006 97 V HN 0.622 nan 8.190 nan 0.000 0.470 98 I N 5.361 125.965 120.570 0.057 0.000 2.377 98 I HA 0.525 4.696 4.170 0.003 0.000 0.293 98 I C -0.460 175.506 176.117 -0.252 0.000 0.987 98 I CA -0.707 60.522 61.300 -0.120 0.000 1.185 98 I CB 1.980 39.943 38.000 -0.062 0.000 1.341 98 I HN 0.259 nan 8.210 nan 0.000 0.455 99 V N 6.642 126.208 119.914 -0.580 0.000 2.540 99 V HA 0.533 4.654 4.120 0.003 0.000 0.302 99 V C -0.255 175.540 176.094 -0.499 0.000 1.035 99 V CA -0.715 61.239 62.300 -0.578 0.000 0.873 99 V CB 1.926 33.229 31.823 -0.866 0.000 0.992 99 V HN 0.687 nan 8.190 nan 0.000 0.428 100 R N 3.241 123.552 120.500 -0.315 0.000 2.513 100 R HA 0.503 4.845 4.340 0.003 0.000 0.301 100 R C 0.001 176.155 176.300 -0.243 0.000 0.968 100 R CA -0.654 55.277 56.100 -0.281 0.000 0.872 100 R CB 1.609 31.737 30.300 -0.287 0.000 1.177 100 R HN 0.609 nan 8.270 nan 0.000 0.444 101 N N 1.573 120.144 118.700 -0.215 0.000 2.454 101 N HA 0.198 4.939 4.740 0.003 0.000 0.177 101 N C 0.097 175.482 175.510 -0.209 0.000 1.049 101 N CA 0.779 53.724 53.050 -0.174 0.000 0.887 101 N CB 0.914 39.333 38.487 -0.113 0.000 1.095 101 N HN 0.430 nan 8.380 nan 0.000 0.446 102 I N 0.641 121.059 120.570 -0.254 0.000 2.608 102 I HA 0.360 4.531 4.170 0.003 0.000 0.295 102 I C -0.391 175.576 176.117 -0.249 0.000 1.049 102 I CA -1.102 60.054 61.300 -0.240 0.000 1.063 102 I CB 2.264 40.087 38.000 -0.295 0.000 1.248 102 I HN -0.131 nan 8.210 nan 0.000 0.424 103 A N 4.640 127.343 122.820 -0.195 0.000 2.488 103 A HA 0.715 5.037 4.320 0.003 0.000 0.249 103 A C 0.066 177.624 177.584 -0.043 0.000 1.083 103 A CA 0.419 52.346 52.037 -0.184 0.000 0.768 103 A CB 0.046 18.969 19.000 -0.128 0.000 1.017 103 A HN 1.001 nan 8.150 nan 0.000 0.496 104 A N 1.650 124.446 122.820 -0.040 0.000 2.483 104 A HA 0.830 5.151 4.320 0.003 0.000 0.294 104 A C 0.660 178.267 177.584 0.039 0.000 1.077 104 A CA 0.258 52.329 52.037 0.056 0.000 0.633 104 A CB -0.376 18.669 19.000 0.074 0.000 1.318 104 A HN 2.798 nan 8.150 nan 0.000 0.455 105 G N 0.278 109.123 108.800 0.075 0.000 2.596 105 G HA2 -0.129 3.833 3.960 0.003 0.000 0.295 105 G HA3 -0.129 3.833 3.960 0.003 0.000 0.295 105 G C 1.539 176.471 174.900 0.053 0.000 1.240 105 G CA 2.062 47.196 45.100 0.058 0.000 0.985 105 G HN 2.463 nan 8.290 nan 0.000 0.555 106 S N -0.365 115.362 115.700 0.044 0.000 2.419 106 S HA 0.011 4.483 4.470 0.003 0.000 0.233 106 S C 2.466 177.112 174.600 0.077 0.000 1.016 106 S CA 2.070 60.296 58.200 0.044 0.000 0.974 106 S CB -0.152 63.072 63.200 0.040 0.000 0.786 106 S HN 1.406 nan 8.310 nan 0.000 0.492 107 L N 1.580 122.865 121.223 0.103 0.000 2.012 107 L HA -0.057 4.284 4.340 0.003 0.000 0.210 107 L C 2.549 179.606 176.870 0.312 0.000 1.073 107 L CA 1.748 56.716 54.840 0.214 0.000 0.748 107 L CB -0.979 41.074 42.059 -0.010 0.000 0.891 107 L HN 0.484 nan 8.230 nan 0.000 0.431 108 C N -0.829 118.586 119.300 0.192 0.000 2.450 108 C HA -0.042 4.419 4.460 0.003 0.000 0.279 108 C C 2.738 177.807 174.990 0.132 0.000 1.335 108 C CA 0.358 59.500 59.018 0.207 0.000 1.749 108 C CB -1.073 26.756 27.740 0.148 0.000 1.963 108 C HN 0.475 nan 8.230 nan 0.000 0.501 109 R N 0.644 121.188 120.500 0.074 0.000 2.090 109 R HA -0.029 4.312 4.340 0.003 0.000 0.228 109 R C 2.254 178.527 176.300 -0.045 0.000 1.110 109 R CA 1.057 57.167 56.100 0.017 0.000 0.973 109 R CB -0.205 30.098 30.300 0.005 0.000 0.869 109 R HN 0.568 nan 8.270 nan 0.000 0.440 110 R N -1.151 119.278 120.500 -0.118 0.000 2.210 110 R HA 0.074 4.415 4.340 0.003 0.000 0.203 110 R C -0.094 175.866 176.300 -0.567 0.000 1.010 110 R CA 0.689 56.548 56.100 -0.402 0.000 1.008 110 R CB 0.347 30.271 30.300 -0.626 0.000 0.923 110 R HN 0.107 nan 8.270 nan 0.000 0.469 111 Y N -0.599 119.767 120.300 0.110 0.000 2.605 111 Y HA 0.314 4.867 4.550 0.005 0.000 0.343 111 Y C -2.127 173.769 175.900 -0.006 0.000 1.036 111 Y CA -3.267 54.865 58.100 0.053 0.000 1.065 111 Y CB 1.141 39.677 38.460 0.126 0.000 1.288 111 Y HN -0.196 nan 8.280 nan 0.000 0.481 112 P HA 0.104 nan 4.420 nan 0.000 0.231 112 P C -1.065 176.126 177.300 -0.182 0.000 1.756 112 P CA 0.530 63.584 63.100 -0.077 0.000 0.990 112 P CB -0.805 30.833 31.700 -0.104 0.000 1.973 113 F N 0.287 120.281 119.950 0.073 0.000 2.450 113 F HA 0.319 4.847 4.527 0.002 0.000 0.332 113 F C 1.202 177.024 175.800 0.037 0.000 1.093 113 F CA -1.102 56.922 58.000 0.040 0.000 1.003 113 F CB 1.553 40.576 39.000 0.038 0.000 1.151 113 F HN 0.021 nan 8.300 nan 0.000 0.474 114 E N 2.614 122.952 120.200 0.229 0.000 2.259 114 E HA 0.059 4.411 4.350 0.003 0.000 0.281 114 E C -0.425 176.264 176.600 0.148 0.000 1.037 114 E CA -0.399 56.087 56.400 0.143 0.000 0.854 114 E CB 0.661 30.421 29.700 0.100 0.000 1.051 114 E HN 0.663 nan 8.360 nan 0.000 0.409 115 E N 2.560 122.839 120.200 0.131 0.000 2.414 115 E HA 0.073 4.425 4.350 0.003 0.000 0.263 115 E C 0.709 177.413 176.600 0.173 0.000 1.000 115 E CA 1.169 57.658 56.400 0.148 0.000 0.914 115 E CB 0.308 30.085 29.700 0.127 0.000 0.948 115 E HN 0.820 nan 8.360 nan 0.000 0.444 116 G N 3.801 112.762 108.800 0.268 0.000 2.199 116 G HA2 -0.270 3.691 3.960 0.003 0.000 0.254 116 G HA3 -0.270 3.691 3.960 0.003 0.000 0.254 116 G C 0.286 175.299 174.900 0.188 0.000 0.982 116 G CA 0.273 45.584 45.100 0.352 0.000 0.632 116 G HN 0.489 nan 8.290 nan 0.000 0.529 117 K N 1.669 122.137 120.400 0.114 0.000 2.322 117 K HA 0.278 4.599 4.320 0.003 0.000 0.283 117 K C 0.445 177.052 176.600 0.012 0.000 1.042 117 K CA -0.288 56.041 56.287 0.069 0.000 0.958 117 K CB 0.710 33.261 32.500 0.084 0.000 0.984 117 K HN 0.514 nan 8.250 nan 0.000 0.473 118 E N 4.501 124.702 120.200 0.002 0.000 2.366 118 E HA 0.009 4.360 4.350 0.003 0.000 0.266 118 E C -0.319 176.235 176.600 -0.078 0.000 1.015 118 E CA -0.202 56.172 56.400 -0.043 0.000 0.906 118 E CB 0.499 30.187 29.700 -0.019 0.000 0.979 118 E HN 0.420 nan 8.360 nan 0.000 0.443 119 L N 6.918 128.047 121.223 -0.158 0.000 2.417 119 L HA 0.150 4.492 4.340 0.003 0.000 0.268 119 L C -1.012 175.727 176.870 -0.219 0.000 1.158 119 L CA -1.441 53.249 54.840 -0.251 0.000 0.819 119 L CB 0.547 42.358 42.059 -0.414 0.000 1.112 119 L HN 0.625 nan 8.230 nan 0.000 0.458 120 P HA -0.137 nan 4.420 nan 0.000 0.221 120 P C -0.398 176.908 177.300 0.010 0.000 1.145 120 P CA 1.382 64.428 63.100 -0.091 0.000 0.795 120 P CB 0.026 31.718 31.700 -0.014 0.000 0.775 121 F N -4.191 115.737 119.950 -0.037 0.000 2.741 121 F HA 0.667 5.195 4.527 0.002 0.000 0.311 121 F C -3.415 172.342 175.800 -0.071 0.000 1.149 121 F CA -3.499 54.474 58.000 -0.044 0.000 0.930 121 F CB -0.386 38.591 39.000 -0.038 0.000 1.312 121 F HN -0.440 nan 8.300 nan 0.000 0.450 122 P HA 0.293 nan 4.420 nan 0.000 0.269 122 P C -0.329 177.054 177.300 0.138 0.000 1.252 122 P CA 0.347 63.485 63.100 0.062 0.000 0.780 122 P CB 0.371 32.114 31.700 0.073 0.000 0.829 123 I N 3.493 124.002 120.570 -0.101 0.000 2.496 123 I HA 0.110 4.282 4.170 0.003 0.000 0.285 123 I C 0.241 176.308 176.117 -0.084 0.000 1.080 123 I CA -0.372 60.895 61.300 -0.055 0.000 1.404 123 I CB 0.935 38.785 38.000 -0.250 0.000 1.403 123 I HN 0.014 nan 8.210 nan 0.000 0.539 124 V N 6.944 126.820 119.914 -0.063 0.000 2.384 124 V HA 0.306 4.427 4.120 0.003 0.000 0.287 124 V C -0.150 175.831 176.094 -0.189 0.000 1.020 124 V CA -0.466 61.753 62.300 -0.135 0.000 0.850 124 V CB 1.472 33.199 31.823 -0.161 0.000 0.987 124 V HN 0.708 nan 8.190 nan 0.000 0.436 125 Q N 3.918 123.652 119.800 -0.109 0.000 2.330 125 Q HA 0.536 4.878 4.340 0.003 0.000 0.269 125 Q C -1.924 174.189 176.000 0.189 0.000 1.022 125 Q CA -0.649 55.130 55.803 -0.041 0.000 0.796 125 Q CB 1.719 30.456 28.738 -0.002 0.000 1.271 125 Q HN 0.556 nan 8.270 nan 0.000 0.450 126 F N 2.402 122.359 119.950 0.013 0.000 2.404 126 F HA 0.402 4.930 4.527 0.002 0.000 0.354 126 F C -0.149 175.682 175.800 0.051 0.000 1.122 126 F CA -1.056 56.960 58.000 0.026 0.000 1.080 126 F CB 1.408 40.422 39.000 0.025 0.000 1.131 126 F HN 0.436 nan 8.300 nan 0.000 0.471 127 D N 1.855 122.396 120.400 0.235 0.000 2.256 127 D HA 0.112 4.754 4.640 0.003 0.000 0.246 127 D C -0.882 175.533 176.300 0.191 0.000 1.042 127 D CA -0.285 53.823 54.000 0.180 0.000 0.841 127 D CB 1.541 42.416 40.800 0.125 0.000 1.223 127 D HN 0.301 nan 8.370 nan 0.000 0.470 128 Y N 2.043 122.371 120.300 0.048 0.000 2.436 128 Y HA 0.130 4.681 4.550 0.002 0.000 0.336 128 Y C 0.112 176.028 175.900 0.027 0.000 1.049 128 Y CA -0.314 57.797 58.100 0.019 0.000 1.294 128 Y CB 0.372 38.835 38.460 0.004 0.000 1.179 128 Y HN 0.078 nan 8.280 nan 0.000 0.520 129 K N 6.387 126.715 120.400 -0.119 0.000 2.220 129 K HA 0.156 4.478 4.320 0.003 0.000 0.283 129 K C -0.511 175.779 176.600 -0.515 0.000 1.098 129 K CA -0.148 56.005 56.287 -0.223 0.000 0.928 129 K CB -0.045 32.397 32.500 -0.096 0.000 1.214 129 K HN 0.568 nan 8.250 nan 0.000 0.442 130 N N 3.207 121.614 118.700 -0.489 0.000 2.752 130 N HA 0.018 4.759 4.740 0.003 0.000 0.268 130 N C -0.716 174.704 175.510 -0.151 0.000 1.190 130 N CA -0.138 52.650 53.050 -0.438 0.000 0.897 130 N CB 1.261 39.204 38.487 -0.907 0.000 1.515 130 N HN 0.283 nan 8.380 nan 0.000 0.567 131 D N 1.577 121.930 120.400 -0.078 0.000 2.104 131 D HA -0.174 4.468 4.640 0.003 0.000 0.194 131 D C 1.405 177.688 176.300 -0.029 0.000 0.994 131 D CA 1.241 55.221 54.000 -0.033 0.000 0.830 131 D CB 0.333 41.120 40.800 -0.020 0.000 0.959 131 D HN 0.719 nan 8.370 nan 0.000 0.452 132 E N -0.705 119.475 120.200 -0.034 0.000 2.219 132 E HA -0.216 4.136 4.350 0.003 0.000 0.198 132 E C 0.666 177.099 176.600 -0.278 0.000 0.998 132 E CA 0.945 57.262 56.400 -0.138 0.000 0.818 132 E CB 0.022 29.637 29.700 -0.141 0.000 0.741 132 E HN 0.477 nan 8.360 nan 0.000 0.477 133 Y N -1.174 119.119 120.300 -0.011 0.000 2.507 133 Y HA 0.290 4.841 4.550 0.003 0.000 0.254 133 Y C 1.173 177.084 175.900 0.019 0.000 1.171 133 Y CA 0.259 58.376 58.100 0.028 0.000 1.238 133 Y CB 1.385 39.902 38.460 0.095 0.000 1.148 133 Y HN 0.147 nan 8.280 nan 0.000 0.525 134 G N 0.689 109.538 108.800 0.082 0.000 2.198 134 G HA2 -0.303 3.658 3.960 0.003 0.000 0.260 134 G HA3 -0.303 3.658 3.960 0.003 0.000 0.260 134 G C -0.259 174.681 174.900 0.065 0.000 1.025 134 G CA 0.267 45.401 45.100 0.057 0.000 0.769 134 G HN 0.466 nan 8.290 nan 0.000 0.507 135 D N -1.095 119.335 120.400 0.049 0.000 2.737 135 D HA -0.136 4.505 4.640 0.003 0.000 0.238 135 D C -1.205 175.159 176.300 0.108 0.000 1.157 135 D CA 1.407 55.431 54.000 0.039 0.000 0.694 135 D CB -1.042 39.771 40.800 0.022 0.000 1.021 135 D HN 0.624 nan 8.370 nan 0.000 0.420 136 P HA -0.019 nan 4.420 nan 0.000 0.269 136 P C 0.585 177.982 177.300 0.161 0.000 1.209 136 P CA -0.380 62.816 63.100 0.159 0.000 0.776 136 P CB 0.792 32.600 31.700 0.180 0.000 0.876 137 M N 2.621 122.300 119.600 0.132 0.000 2.245 137 M HA 0.203 4.684 4.480 0.003 0.000 0.330 137 M C -0.809 175.569 176.300 0.130 0.000 1.098 137 M CA 0.238 55.620 55.300 0.138 0.000 1.172 137 M CB 0.045 32.726 32.600 0.135 0.000 1.467 137 M HN 0.247 nan 8.290 nan 0.000 0.454 138 L N 3.046 124.353 121.223 0.141 0.000 2.279 138 L HA 0.593 4.935 4.340 0.003 0.000 0.262 138 L C -0.423 176.503 176.870 0.093 0.000 1.019 138 L CA -0.835 54.071 54.840 0.111 0.000 0.823 138 L CB 2.182 44.322 42.059 0.135 0.000 1.358 138 L HN 0.845 nan 8.230 nan 0.000 0.432 139 N N -1.562 117.175 118.700 0.061 0.000 2.469 139 N HA 0.230 4.972 4.740 0.003 0.000 0.286 139 N C 0.184 175.723 175.510 0.048 0.000 1.275 139 N CA -0.773 52.297 53.050 0.032 0.000 0.790 139 N CB 2.048 40.543 38.487 0.014 0.000 1.446 139 N HN 0.706 nan 8.380 nan 0.000 0.501 140 E N 0.221 120.439 120.200 0.029 0.000 2.070 140 E HA -0.275 4.077 4.350 0.003 0.000 0.197 140 E C 0.433 177.052 176.600 0.031 0.000 1.004 140 E CA 1.956 58.389 56.400 0.054 0.000 0.805 140 E CB -0.073 29.642 29.700 0.026 0.000 0.744 140 E HN 0.556 nan 8.360 nan 0.000 0.451 141 D N 0.393 120.799 120.400 0.009 0.000 2.123 141 D HA -0.181 4.460 4.640 0.003 0.000 0.196 141 D C 1.959 178.249 176.300 -0.018 0.000 0.992 141 D CA 0.984 54.981 54.000 -0.004 0.000 0.833 141 D CB -0.146 40.650 40.800 -0.008 0.000 0.954 141 D HN 0.278 nan 8.370 nan 0.000 0.455 142 I N 1.055 121.613 120.570 -0.020 0.000 2.163 142 I HA -0.191 3.981 4.170 0.003 0.000 0.240 142 I C 2.520 178.587 176.117 -0.083 0.000 1.081 142 I CA 0.815 62.083 61.300 -0.054 0.000 1.353 142 I CB -1.435 36.534 38.000 -0.052 0.000 1.054 142 I HN -0.103 nan 8.210 nan 0.000 0.407 143 A N 1.040 123.832 122.820 -0.047 0.000 1.892 143 A HA -0.172 4.149 4.320 0.003 0.000 0.218 143 A C 2.563 180.108 177.584 -0.064 0.000 1.188 143 A CA 2.312 54.312 52.037 -0.061 0.000 0.631 143 A CB -1.070 17.946 19.000 0.028 0.000 0.822 143 A HN 0.263 nan 8.150 nan 0.000 0.447 144 V N -0.286 119.610 119.914 -0.030 0.000 2.307 144 V HA -0.217 3.904 4.120 0.003 0.000 0.245 144 V C 3.044 179.110 176.094 -0.047 0.000 1.045 144 V CA 1.917 64.200 62.300 -0.029 0.000 1.024 144 V CB -1.316 30.501 31.823 -0.011 0.000 0.651 144 V HN 0.625 nan 8.190 nan 0.000 0.449 145 A N -0.476 122.312 122.820 -0.053 0.000 1.972 145 A HA -0.135 4.186 4.320 0.003 0.000 0.219 145 A C 2.181 179.715 177.584 -0.083 0.000 1.169 145 A CA 1.612 53.614 52.037 -0.058 0.000 0.635 145 A CB -0.527 18.440 19.000 -0.056 0.000 0.810 145 A HN 0.521 nan 8.150 nan 0.000 0.446 146 L N -1.475 119.674 121.223 -0.123 0.000 2.395 146 L HA 0.091 4.433 4.340 0.003 0.000 0.218 146 L C 1.721 178.518 176.870 -0.123 0.000 1.130 146 L CA 0.651 55.389 54.840 -0.170 0.000 0.826 146 L CB -0.227 41.646 42.059 -0.311 0.000 0.941 146 L HN 0.609 nan 8.230 nan 0.000 0.451 147 G N -0.347 108.400 108.800 -0.088 0.000 2.137 147 G HA2 -0.274 3.687 3.960 0.003 0.000 0.237 147 G HA3 -0.274 3.687 3.960 0.003 0.000 0.237 147 G C 0.748 175.615 174.900 -0.055 0.000 1.002 147 G CA 0.318 45.383 45.100 -0.058 0.000 0.702 147 G HN 0.307 nan 8.290 nan 0.000 0.515 148 L N -0.928 120.251 121.223 -0.073 0.000 2.156 148 L HA 0.452 4.793 4.340 0.003 0.000 0.208 148 L C 1.485 178.330 176.870 -0.042 0.000 1.095 148 L CA 1.456 56.263 54.840 -0.055 0.000 0.770 148 L CB -0.417 41.598 42.059 -0.074 0.000 0.914 148 L HN 0.972 nan 8.230 nan 0.000 0.439 149 A N -0.960 121.836 122.820 -0.040 0.000 2.549 149 A HA 0.479 4.801 4.320 0.003 0.000 0.291 149 A C -0.295 177.279 177.584 -0.016 0.000 1.034 149 A CA -0.308 51.711 52.037 -0.030 0.000 0.655 149 A CB 0.351 19.324 19.000 -0.044 0.000 1.299 149 A HN 0.044 nan 8.150 nan 0.000 0.427 150 T N -1.016 113.533 114.554 -0.008 0.000 2.849 150 T HA 0.439 4.790 4.350 0.003 0.000 0.284 150 T C 1.136 175.844 174.700 0.014 0.000 1.004 150 T CA -0.002 62.098 62.100 0.000 0.000 1.021 150 T CB 0.771 69.639 68.868 0.000 0.000 1.013 150 T HN 0.678 nan 8.240 nan 0.000 0.527 151 R N 0.434 120.944 120.500 0.016 0.000 2.091 151 R HA -0.113 4.228 4.340 0.003 0.000 0.238 151 R C 2.566 178.887 176.300 0.035 0.000 1.136 151 R CA 1.887 58.004 56.100 0.029 0.000 0.959 151 R CB -0.277 30.034 30.300 0.018 0.000 0.856 151 R HN 0.787 nan 8.270 nan 0.000 0.437 152 E N 0.421 120.635 120.200 0.023 0.000 2.077 152 E HA -0.210 4.141 4.350 0.003 0.000 0.193 152 E C 1.881 178.500 176.600 0.031 0.000 0.989 152 E CA 1.262 57.676 56.400 0.023 0.000 0.800 152 E CB 0.087 29.795 29.700 0.014 0.000 0.746 152 E HN 0.437 nan 8.360 nan 0.000 0.452 153 E N 0.496 120.710 120.200 0.024 0.000 2.047 153 E HA -0.167 4.185 4.350 0.003 0.000 0.191 153 E C 2.299 178.923 176.600 0.040 0.000 0.987 153 E CA 0.702 57.114 56.400 0.020 0.000 0.799 153 E CB -0.086 29.613 29.700 -0.000 0.000 0.752 153 E HN 0.228 nan 8.360 nan 0.000 0.449 154 L N 1.402 122.663 121.223 0.064 0.000 2.042 154 L HA -0.225 4.117 4.340 0.003 0.000 0.210 154 L C 2.178 179.190 176.870 0.237 0.000 1.076 154 L CA 0.928 55.864 54.840 0.160 0.000 0.749 154 L CB -0.514 41.673 42.059 0.215 0.000 0.893 154 L HN 0.168 nan 8.230 nan 0.000 0.432 155 N N 0.052 118.836 118.700 0.139 0.000 2.270 155 N HA -0.169 4.572 4.740 0.003 0.000 0.181 155 N C 1.839 177.408 175.510 0.097 0.000 1.016 155 N CA 0.928 54.042 53.050 0.106 0.000 0.870 155 N CB -0.066 38.453 38.487 0.053 0.000 0.979 155 N HN 0.191 nan 8.380 nan 0.000 0.431 156 K N 1.832 122.278 120.400 0.077 0.000 2.097 156 K HA 0.073 4.394 4.320 0.003 0.000 0.205 156 K C 1.881 178.530 176.600 0.082 0.000 1.050 156 K CA 0.804 57.128 56.287 0.062 0.000 0.938 156 K CB -0.416 32.108 32.500 0.041 0.000 0.718 156 K HN 0.111 nan 8.250 nan 0.000 0.442 157 I N 0.644 121.273 120.570 0.098 0.000 2.286 157 I HA -0.261 3.910 4.170 0.003 0.000 0.248 157 I C 2.454 178.694 176.117 0.205 0.000 1.115 157 I CA 1.306 62.667 61.300 0.101 0.000 1.392 157 I CB -0.231 37.765 38.000 -0.007 0.000 1.065 157 I HN 0.264 nan 8.210 nan 0.000 0.418 158 K N 1.259 121.833 120.400 0.291 0.000 2.057 158 K HA -0.195 4.126 4.320 0.003 0.000 0.206 158 K C 1.910 178.589 176.600 0.131 0.000 1.050 158 K CA 1.458 57.891 56.287 0.244 0.000 0.935 158 K CB 0.032 32.610 32.500 0.130 0.000 0.715 158 K HN 0.295 nan 8.250 nan 0.000 0.439 159 E N 0.561 120.820 120.200 0.099 0.000 2.077 159 E HA -0.191 4.160 4.350 0.003 0.000 0.193 159 E C 2.025 178.676 176.600 0.084 0.000 0.989 159 E CA 1.484 57.926 56.400 0.070 0.000 0.800 159 E CB -0.106 29.625 29.700 0.052 0.000 0.746 159 E HN 0.357 nan 8.360 nan 0.000 0.452 160 I N 1.097 121.724 120.570 0.095 0.000 2.179 160 I HA -0.279 3.892 4.170 0.003 0.000 0.242 160 I C 2.592 178.791 176.117 0.136 0.000 1.088 160 I CA 0.951 62.310 61.300 0.099 0.000 1.357 160 I CB -0.397 37.656 38.000 0.089 0.000 1.051 160 I HN 0.096 nan 8.210 nan 0.000 0.409 161 A N 1.012 123.934 122.820 0.171 0.000 1.917 161 A HA -0.202 4.120 4.320 0.003 0.000 0.219 161 A C 2.294 180.023 177.584 0.241 0.000 1.182 161 A CA 1.646 53.825 52.037 0.236 0.000 0.633 161 A CB -0.939 18.189 19.000 0.212 0.000 0.819 161 A HN 0.421 nan 8.150 nan 0.000 0.448 162 L N -1.322 119.993 121.223 0.154 0.000 2.156 162 L HA -0.130 4.212 4.340 0.003 0.000 0.208 162 L C 2.545 179.488 176.870 0.122 0.000 1.095 162 L CA 1.576 56.494 54.840 0.129 0.000 0.770 162 L CB -0.298 41.807 42.059 0.077 0.000 0.914 162 L HN 0.338 nan 8.230 nan 0.000 0.439 163 K N 0.265 120.727 120.400 0.104 0.000 2.062 163 K HA -0.076 4.246 4.320 0.003 0.000 0.205 163 K C 1.859 178.502 176.600 0.071 0.000 1.051 163 K CA 1.166 57.498 56.287 0.074 0.000 0.941 163 K CB -0.349 32.186 32.500 0.059 0.000 0.719 163 K HN -0.018 nan 8.250 nan 0.000 0.440 164 V N 1.646 121.618 119.914 0.096 0.000 2.287 164 V HA -0.272 3.850 4.120 0.003 0.000 0.248 164 V C 2.220 178.318 176.094 0.008 0.000 1.053 164 V CA 2.210 64.529 62.300 0.033 0.000 1.027 164 V CB -0.836 31.019 31.823 0.054 0.000 0.646 164 V HN 0.511 nan 8.190 nan 0.000 0.447 165 N N 0.308 119.139 118.700 0.218 0.000 2.069 165 N HA -0.240 4.502 4.740 0.003 0.000 0.191 165 N C 1.944 177.531 175.510 0.128 0.000 1.031 165 N CA 2.074 55.304 53.050 0.299 0.000 0.852 165 N CB -0.275 38.451 38.487 0.399 0.000 1.018 165 N HN 0.629 nan 8.380 nan 0.000 0.423 166 E N -0.368 119.888 120.200 0.093 0.000 2.058 166 E HA -0.163 4.188 4.350 0.003 0.000 0.194 166 E C 1.737 178.348 176.600 0.018 0.000 0.997 166 E CA 1.544 57.976 56.400 0.052 0.000 0.801 166 E CB -0.035 29.692 29.700 0.044 0.000 0.746 166 E HN 0.226 nan 8.360 nan 0.000 0.450 167 V N 1.413 121.324 119.914 -0.005 0.000 2.270 167 V HA -0.256 3.865 4.120 0.003 0.000 0.245 167 V C 2.539 178.584 176.094 -0.081 0.000 1.043 167 V CA 1.589 63.862 62.300 -0.045 0.000 1.014 167 V CB -0.499 31.289 31.823 -0.057 0.000 0.645 167 V HN 0.328 nan 8.190 nan 0.000 0.447 168 L N -0.160 121.004 121.223 -0.099 0.000 2.056 168 L HA -0.188 4.154 4.340 0.003 0.000 0.207 168 L C 2.599 179.499 176.870 0.049 0.000 1.078 168 L CA 1.921 56.699 54.840 -0.104 0.000 0.749 168 L CB -0.708 41.256 42.059 -0.159 0.000 0.901 168 L HN 0.319 nan 8.230 nan 0.000 0.433 169 K N 0.968 121.415 120.400 0.078 0.000 2.063 169 K HA -0.267 4.055 4.320 0.003 0.000 0.208 169 K C 2.264 178.910 176.600 0.076 0.000 1.048 169 K CA 1.764 58.117 56.287 0.110 0.000 0.928 169 K CB -0.017 32.533 32.500 0.084 0.000 0.713 169 K HN 0.124 nan 8.250 nan 0.000 0.442 170 K N 0.503 120.918 120.400 0.024 0.000 2.057 170 K HA -0.163 4.159 4.320 0.003 0.000 0.206 170 K C 2.217 178.799 176.600 -0.029 0.000 1.050 170 K CA 1.170 57.458 56.287 0.001 0.000 0.935 170 K CB -0.176 32.316 32.500 -0.013 0.000 0.715 170 K HN 0.138 nan 8.250 nan 0.000 0.439 171 L N 0.794 121.959 121.223 -0.097 0.000 2.012 171 L HA -0.121 4.220 4.340 0.003 0.000 0.210 171 L C 1.919 178.666 176.870 -0.204 0.000 1.073 171 L CA 1.790 56.505 54.840 -0.207 0.000 0.748 171 L CB -0.727 41.108 42.059 -0.373 0.000 0.891 171 L HN 0.136 nan 8.230 nan 0.000 0.431 172 F N 0.162 120.071 119.950 -0.069 0.000 2.186 172 F HA -0.136 4.392 4.527 0.000 0.000 0.299 172 F C 2.381 178.159 175.800 -0.037 0.000 1.090 172 F CA 1.601 59.565 58.000 -0.061 0.000 1.307 172 F CB -0.847 38.109 39.000 -0.072 0.000 1.019 172 F HN 0.299 nan 8.300 nan 0.000 0.489 173 D N 0.167 120.654 120.400 0.146 0.000 2.144 173 D HA -0.178 4.464 4.640 0.003 0.000 0.199 173 D C 1.782 178.114 176.300 0.054 0.000 0.984 173 D CA 1.357 55.408 54.000 0.085 0.000 0.834 173 D CB -0.102 40.732 40.800 0.056 0.000 0.955 173 D HN 0.348 nan 8.370 nan 0.000 0.465 174 E N -0.715 119.501 120.200 0.027 0.000 2.347 174 E HA -0.074 4.277 4.350 0.003 0.000 0.196 174 E C 0.844 177.452 176.600 0.013 0.000 1.008 174 E CA 0.581 56.985 56.400 0.006 0.000 0.852 174 E CB 0.205 29.892 29.700 -0.022 0.000 0.783 174 E HN 0.156 nan 8.360 nan 0.000 0.505 175 K N -0.052 120.368 120.400 0.034 0.000 2.576 175 K HA 0.156 4.478 4.320 0.003 0.000 0.209 175 K C 0.523 177.168 176.600 0.076 0.000 1.049 175 K CA 0.214 56.529 56.287 0.046 0.000 1.140 175 K CB 0.666 33.195 32.500 0.047 0.000 0.871 175 K HN 0.183 nan 8.250 nan 0.000 0.479 176 G N 1.807 110.647 108.800 0.068 0.000 2.305 176 G HA2 -0.264 3.698 3.960 0.003 0.000 0.287 176 G HA3 -0.264 3.698 3.960 0.003 0.000 0.287 176 G C -0.028 174.922 174.900 0.083 0.000 1.036 176 G CA 0.199 45.339 45.100 0.066 0.000 0.887 176 G HN 0.383 nan 8.290 nan 0.000 0.505 177 I N -0.319 120.315 120.570 0.107 0.000 2.619 177 I HA 0.426 4.598 4.170 0.003 0.000 0.292 177 I C 0.217 176.365 176.117 0.051 0.000 1.100 177 I CA -1.167 60.182 61.300 0.082 0.000 1.043 177 I CB 2.062 40.116 38.000 0.090 0.000 1.239 177 I HN -0.065 nan 8.210 nan 0.000 0.420 178 I N 6.185 126.756 120.570 0.003 0.000 2.304 178 I HA 0.168 4.340 4.170 0.003 0.000 0.291 178 I C -0.335 175.665 176.117 -0.196 0.000 1.018 178 I CA -0.659 60.612 61.300 -0.047 0.000 1.260 178 I CB 1.322 39.319 38.000 -0.005 0.000 1.390 178 I HN 0.307 nan 8.210 nan 0.000 0.475 179 L N 8.734 129.860 121.223 -0.162 0.000 2.363 179 L HA 0.171 4.513 4.340 0.003 0.000 0.286 179 L C 0.691 177.417 176.870 -0.240 0.000 1.106 179 L CA 0.526 55.239 54.840 -0.212 0.000 0.859 179 L CB 0.899 42.942 42.059 -0.027 0.000 1.223 179 L HN 0.474 nan 8.230 nan 0.000 0.446 180 V N 3.309 122.964 119.914 -0.433 0.000 2.270 180 V HA -0.045 4.077 4.120 0.003 0.000 0.245 180 V C 0.466 176.361 176.094 -0.332 0.000 1.043 180 V CA 1.829 63.797 62.300 -0.555 0.000 1.014 180 V CB -0.734 30.477 31.823 -1.019 0.000 0.645 180 V HN 1.008 nan 8.190 nan 0.000 0.447 181 D N -2.060 118.203 120.400 -0.229 0.000 2.725 181 D HA 0.461 5.102 4.640 0.003 0.000 0.292 181 D C -0.849 175.451 176.300 -0.000 0.000 1.288 181 D CA -0.638 53.261 54.000 -0.169 0.000 0.784 181 D CB 1.216 41.881 40.800 -0.224 0.000 1.308 181 D HN 0.163 nan 8.370 nan 0.000 0.429 182 F N -3.083 116.812 119.950 -0.093 0.000 2.773 182 F HA 0.733 5.258 4.527 -0.002 0.000 0.314 182 F C -1.895 173.890 175.800 -0.024 0.000 1.160 182 F CA -1.041 56.919 58.000 -0.066 0.000 0.920 182 F CB 1.605 40.566 39.000 -0.064 0.000 1.323 182 F HN 0.488 nan 8.300 nan 0.000 0.457 183 K N 3.259 123.809 120.400 0.250 0.000 2.471 183 K HA 0.677 4.998 4.320 0.003 0.000 0.252 183 K C -1.741 175.001 176.600 0.236 0.000 0.938 183 K CA -0.435 55.943 56.287 0.152 0.000 0.796 183 K CB 1.946 34.491 32.500 0.075 0.000 1.161 183 K HN 0.976 nan 8.250 nan 0.000 0.425 184 I N -0.783 119.920 120.570 0.222 0.000 2.957 184 I HA 0.584 4.755 4.170 0.003 0.000 0.310 184 I C -0.747 175.425 176.117 0.091 0.000 1.063 184 I CA -0.971 60.435 61.300 0.178 0.000 1.033 184 I CB 2.267 40.405 38.000 0.230 0.000 1.230 184 I HN 0.534 nan 8.210 nan 0.000 0.447 185 E N 2.962 123.197 120.200 0.059 0.000 2.238 185 E HA 0.585 4.936 4.350 0.003 0.000 0.267 185 E C -1.244 175.347 176.600 -0.016 0.000 0.887 185 E CA -0.866 55.538 56.400 0.007 0.000 0.769 185 E CB 2.684 32.384 29.700 0.000 0.000 1.187 185 E HN 0.375 nan 8.360 nan 0.000 0.416 186 I N 1.571 122.116 120.570 -0.042 0.000 2.562 186 I HA 0.602 4.774 4.170 0.003 0.000 0.301 186 I C 0.507 176.593 176.117 -0.053 0.000 1.003 186 I CA -0.463 60.810 61.300 -0.046 0.000 1.127 186 I CB 1.413 39.383 38.000 -0.050 0.000 1.304 186 I HN 0.609 nan 8.210 nan 0.000 0.446 187 G N 4.082 112.854 108.800 -0.047 0.000 2.672 187 G HA2 0.554 4.516 3.960 0.003 0.000 0.292 187 G HA3 0.554 4.516 3.960 0.003 0.000 0.292 187 G C -1.262 173.625 174.900 -0.022 0.000 1.375 187 G CA -0.669 44.410 45.100 -0.036 0.000 0.890 187 G HN 0.442 nan 8.290 nan 0.000 0.476 188 K N 0.921 121.312 120.400 -0.015 0.000 2.213 188 K HA 0.327 4.648 4.320 0.003 0.000 0.270 188 K C -0.510 176.090 176.600 -0.000 0.000 1.002 188 K CA -0.661 55.622 56.287 -0.008 0.000 0.868 188 K CB 1.531 34.025 32.500 -0.010 0.000 1.093 188 K HN 0.728 nan 8.250 nan 0.000 0.454 189 D N 1.046 121.448 120.400 0.005 0.000 2.414 189 D HA 0.001 4.643 4.640 0.003 0.000 0.259 189 D C 0.985 177.288 176.300 0.005 0.000 1.269 189 D CA -0.434 53.572 54.000 0.009 0.000 1.028 189 D CB 0.570 41.378 40.800 0.012 0.000 1.093 189 D HN 0.385 nan 8.370 nan 0.000 0.545 190 R N -0.583 119.920 120.500 0.005 0.000 2.170 190 R HA -0.188 4.154 4.340 0.003 0.000 0.242 190 R C 1.087 177.388 176.300 0.002 0.000 1.145 190 R CA 1.516 57.618 56.100 0.003 0.000 0.984 190 R CB -0.041 30.261 30.300 0.003 0.000 0.869 190 R HN 0.569 nan 8.270 nan 0.000 0.455 191 E N -1.614 118.587 120.200 0.002 0.000 2.474 191 E HA 0.114 4.466 4.350 0.003 0.000 0.195 191 E C 0.595 177.196 176.600 0.002 0.000 1.039 191 E CA 0.353 56.754 56.400 0.002 0.000 0.881 191 E CB 0.865 30.567 29.700 0.003 0.000 0.970 191 E HN 0.593 nan 8.360 nan 0.000 0.486 192 G N 1.800 110.601 108.800 0.001 0.000 2.141 192 G HA2 -0.278 3.683 3.960 0.003 0.000 0.242 192 G HA3 -0.278 3.683 3.960 0.003 0.000 0.242 192 G C -0.214 174.687 174.900 0.001 0.000 0.982 192 G CA -0.071 45.029 45.100 0.000 0.000 0.662 192 G HN 0.284 nan 8.290 nan 0.000 0.527 193 N N -0.107 118.595 118.700 0.003 0.000 2.530 193 N HA 0.524 5.265 4.740 0.003 0.000 0.273 193 N C 0.325 175.837 175.510 0.004 0.000 1.173 193 N CA -0.299 52.754 53.050 0.006 0.000 0.967 193 N CB 0.893 39.385 38.487 0.009 0.000 1.109 193 N HN 0.233 nan 8.380 nan 0.000 0.453 194 L N 3.265 124.491 121.223 0.005 0.000 2.283 194 L HA 0.304 4.646 4.340 0.003 0.000 0.287 194 L C -0.585 176.289 176.870 0.005 0.000 1.073 194 L CA -0.210 54.631 54.840 0.001 0.000 0.822 194 L CB -0.039 42.023 42.059 0.004 0.000 1.186 194 L HN 0.339 nan 8.230 nan 0.000 0.436 195 L N 3.893 125.113 121.223 -0.004 0.000 2.362 195 L HA 0.509 4.850 4.340 0.003 0.000 0.271 195 L C -0.221 176.630 176.870 -0.033 0.000 1.002 195 L CA -1.099 53.737 54.840 -0.007 0.000 0.818 195 L CB 2.378 44.436 42.059 -0.002 0.000 1.298 195 L HN 0.151 nan 8.230 nan 0.000 0.420 196 V N 2.395 122.303 119.914 -0.010 0.000 2.479 196 V HA 0.371 4.493 4.120 0.003 0.000 0.281 196 V C 0.687 176.673 176.094 -0.180 0.000 1.031 196 V CA 0.217 62.522 62.300 0.009 0.000 1.038 196 V CB 0.561 32.471 31.823 0.145 0.000 0.981 196 V HN 0.977 nan 8.190 nan 0.000 0.478 197 A N 3.498 126.150 122.820 -0.279 0.000 3.540 197 A HA 0.732 5.054 4.320 0.003 0.000 0.180 197 A C 0.524 177.862 177.584 -0.411 0.000 1.231 197 A CA 0.366 51.902 52.037 -0.835 0.000 0.873 197 A CB 0.088 18.817 19.000 -0.451 0.000 1.548 197 A HN 0.811 nan 8.150 nan 0.000 0.570 198 D N -1.162 119.107 120.400 -0.218 0.000 3.771 198 D HA -0.218 4.424 4.640 0.003 0.000 0.145 198 D C 0.277 176.825 176.300 0.414 0.000 0.892 198 D CA 2.491 56.580 54.000 0.148 0.000 1.080 198 D CB -0.684 40.166 40.800 0.084 0.000 0.498 198 D HN 0.921 nan 8.370 nan 0.000 0.499 199 E N -0.273 120.113 120.200 0.310 0.000 2.429 199 E HA 0.660 5.012 4.350 0.003 0.000 0.276 199 E C -0.764 175.857 176.600 0.035 0.000 0.953 199 E CA -0.891 55.697 56.400 0.313 0.000 0.787 199 E CB 1.512 31.420 29.700 0.348 0.000 1.307 199 E HN 0.434 nan 8.360 nan 0.000 0.458 200 I N 2.205 122.656 120.570 -0.197 0.000 2.542 200 I HA 0.313 4.484 4.170 0.003 0.000 0.278 200 I C -0.805 175.182 176.117 -0.218 0.000 1.069 200 I CA -0.367 60.774 61.300 -0.266 0.000 1.100 200 I CB 1.378 39.073 38.000 -0.508 0.000 1.204 200 I HN 0.746 nan 8.210 nan 0.000 0.470 201 S N 4.394 120.019 115.700 -0.126 0.000 2.705 201 S HA 0.598 5.070 4.470 0.003 0.000 0.280 201 S C -2.608 171.860 174.600 -0.221 0.000 1.174 201 S CA -1.312 56.788 58.200 -0.167 0.000 0.823 201 S CB 2.135 65.274 63.200 -0.102 0.000 1.162 201 S HN 0.122 nan 8.310 nan 0.000 0.487 202 P HA 0.021 nan 4.420 nan 0.000 0.223 202 P C 0.235 177.351 177.300 -0.307 0.000 1.144 202 P CA 1.132 63.915 63.100 -0.529 0.000 0.783 202 P CB -0.084 30.878 31.700 -1.230 0.000 0.771 203 D N -1.895 118.391 120.400 -0.190 0.000 2.234 203 D HA -0.063 4.579 4.640 0.003 0.000 0.205 203 D C 1.593 177.915 176.300 0.036 0.000 0.962 203 D CA 1.392 55.408 54.000 0.027 0.000 0.855 203 D CB -0.377 40.471 40.800 0.081 0.000 0.951 203 D HN 0.230 nan 8.370 nan 0.000 0.500 204 T N -3.306 111.248 114.554 0.000 0.000 3.044 204 T HA 0.356 4.707 4.350 0.003 0.000 0.260 204 T C 0.585 175.310 174.700 0.042 0.000 1.019 204 T CA -0.342 61.780 62.100 0.036 0.000 0.921 204 T CB 0.318 69.216 68.868 0.050 0.000 1.053 204 T HN -0.132 nan 8.240 nan 0.000 0.533 205 M N 1.113 120.702 119.600 -0.018 0.000 2.518 205 M HA 0.507 4.988 4.480 0.003 0.000 0.300 205 M C -0.690 175.560 176.300 -0.083 0.000 1.175 205 M CA -0.810 54.471 55.300 -0.031 0.000 0.890 205 M CB 3.016 35.544 32.600 -0.120 0.000 1.710 205 M HN -0.170 nan 8.290 nan 0.000 0.453 206 R N 2.374 122.807 120.500 -0.112 0.000 2.229 206 R HA 0.680 5.022 4.340 0.003 0.000 0.328 206 R C -1.485 174.635 176.300 -0.300 0.000 1.009 206 R CA -0.363 55.648 56.100 -0.149 0.000 0.864 206 R CB 0.786 30.971 30.300 -0.192 0.000 1.085 206 R HN 0.607 nan 8.270 nan 0.000 0.453 207 L N 3.814 124.919 121.223 -0.197 0.000 2.376 207 L HA 0.509 4.850 4.340 0.003 0.000 0.275 207 L C -1.030 175.904 176.870 0.107 0.000 0.987 207 L CA -0.847 53.852 54.840 -0.236 0.000 0.828 207 L CB 1.473 43.326 42.059 -0.343 0.000 1.249 207 L HN 0.369 nan 8.230 nan 0.000 0.409 208 W N 1.133 122.367 121.300 -0.111 0.000 2.666 208 W HA 0.300 4.963 4.660 0.006 0.000 0.334 208 W C -0.020 176.470 176.519 -0.049 0.000 1.051 208 W CA -1.586 55.723 57.345 -0.060 0.000 1.224 208 W CB 1.340 30.776 29.460 -0.041 0.000 1.405 208 W HN 0.433 nan 8.180 nan 0.000 0.513 209 D N 1.828 122.340 120.400 0.186 0.000 2.458 209 D HA -0.031 4.611 4.640 0.003 0.000 0.243 209 D C 1.356 177.726 176.300 0.117 0.000 1.146 209 D CA 0.616 54.681 54.000 0.108 0.000 0.877 209 D CB 1.210 42.049 40.800 0.065 0.000 1.176 209 D HN 0.398 nan 8.370 nan 0.000 0.461 210 K N 2.359 122.815 120.400 0.093 0.000 2.032 210 K HA -0.208 4.113 4.320 0.003 0.000 0.209 210 K C 1.390 178.032 176.600 0.070 0.000 1.048 210 K CA 1.520 57.859 56.287 0.086 0.000 0.927 210 K CB 0.132 32.672 32.500 0.067 0.000 0.712 210 K HN 0.580 nan 8.250 nan 0.000 0.441 211 E N -0.972 119.258 120.200 0.051 0.000 2.046 211 E HA -0.116 4.236 4.350 0.003 0.000 0.190 211 E C 1.893 178.508 176.600 0.024 0.000 0.982 211 E CA 1.696 58.117 56.400 0.035 0.000 0.800 211 E CB 0.084 29.800 29.700 0.026 0.000 0.756 211 E HN 0.496 nan 8.360 nan 0.000 0.449 212 T N -2.545 112.020 114.554 0.018 0.000 3.037 212 T HA 0.159 4.511 4.350 0.003 0.000 0.251 212 T C 0.910 175.589 174.700 -0.035 0.000 1.079 212 T CA -0.237 61.858 62.100 -0.008 0.000 1.067 212 T CB 0.230 69.090 68.868 -0.013 0.000 0.948 212 T HN 0.034 nan 8.240 nan 0.000 0.496 213 R N 1.035 121.532 120.500 -0.004 0.000 3.878 213 R HA -0.106 4.236 4.340 0.003 0.000 0.330 213 R C -1.277 174.902 176.300 -0.201 0.000 1.186 213 R CA 0.682 56.753 56.100 -0.049 0.000 0.885 213 R CB -2.167 28.059 30.300 -0.124 0.000 1.377 213 R HN 0.473 nan 8.270 nan 0.000 0.523 214 D N 0.325 120.670 120.400 -0.093 0.000 2.443 214 D HA 0.123 4.764 4.640 0.003 0.000 0.239 214 D C 0.376 176.631 176.300 -0.076 0.000 1.136 214 D CA 0.146 54.086 54.000 -0.100 0.000 0.879 214 D CB 0.860 41.641 40.800 -0.032 0.000 1.195 214 D HN -0.129 nan 8.370 nan 0.000 0.443 215 V N 3.666 123.522 119.914 -0.098 0.000 2.555 215 V HA 0.079 4.200 4.120 0.003 0.000 0.286 215 V C 1.276 177.438 176.094 0.114 0.000 1.044 215 V CA -0.007 62.314 62.300 0.035 0.000 1.026 215 V CB 0.946 32.775 31.823 0.009 0.000 0.981 215 V HN 0.432 nan 8.190 nan 0.000 0.480 216 L N 3.354 124.682 121.223 0.176 0.000 2.858 216 L HA 0.285 4.626 4.340 0.003 0.000 0.251 216 L C 0.568 177.551 176.870 0.187 0.000 1.149 216 L CA -0.123 54.805 54.840 0.147 0.000 0.955 216 L CB 0.184 42.294 42.059 0.085 0.000 1.289 216 L HN 0.827 nan 8.230 nan 0.000 0.542 217 D N -1.588 118.930 120.400 0.195 0.000 2.588 217 D HA 0.115 4.756 4.640 0.003 0.000 0.268 217 D C 0.895 177.414 176.300 0.365 0.000 1.176 217 D CA -0.816 53.303 54.000 0.198 0.000 1.080 217 D CB 0.824 41.669 40.800 0.075 0.000 1.186 217 D HN -0.229 nan 8.370 nan 0.000 0.619 218 K N -0.916 119.694 120.400 0.350 0.000 2.442 218 K HA -0.174 4.147 4.320 0.003 0.000 0.199 218 K C 0.659 177.427 176.600 0.280 0.000 1.044 218 K CA 0.993 57.504 56.287 0.373 0.000 0.941 218 K CB -0.138 32.550 32.500 0.313 0.000 0.759 218 K HN 0.331 nan 8.250 nan 0.000 0.472 219 D N -0.021 120.508 120.400 0.214 0.000 2.263 219 D HA -0.123 4.518 4.640 0.003 0.000 0.208 219 D C 1.598 177.974 176.300 0.126 0.000 0.971 219 D CA 0.665 54.759 54.000 0.158 0.000 0.867 219 D CB 0.132 41.029 40.800 0.161 0.000 0.929 219 D HN 0.016 nan 8.370 nan 0.000 0.492 220 V N 0.575 120.582 119.914 0.154 0.000 2.407 220 V HA -0.227 3.895 4.120 0.003 0.000 0.248 220 V C 2.053 178.216 176.094 0.115 0.000 1.055 220 V CA 1.215 63.579 62.300 0.106 0.000 1.049 220 V CB -0.459 31.427 31.823 0.104 0.000 0.662 220 V HN 0.144 nan 8.190 nan 0.000 0.455 221 F N 1.026 120.978 119.950 0.004 0.000 2.219 221 F HA 0.016 4.545 4.527 0.002 0.000 0.294 221 F C 2.525 178.327 175.800 0.002 0.000 1.086 221 F CA 1.227 59.216 58.000 -0.019 0.000 1.330 221 F CB -0.334 38.647 39.000 -0.032 0.000 1.047 221 F HN -0.084 nan 8.300 nan 0.000 0.495 222 R N 0.581 121.030 120.500 -0.086 0.000 2.083 222 R HA -0.134 4.207 4.340 0.003 0.000 0.237 222 R C 1.462 177.649 176.300 -0.188 0.000 1.137 222 R CA 1.840 57.833 56.100 -0.179 0.000 0.951 222 R CB -0.453 29.848 30.300 0.001 0.000 0.851 222 R HN 0.287 nan 8.270 nan 0.000 0.434 223 K N 0.667 121.009 120.400 -0.096 0.000 2.437 223 K HA 0.061 4.383 4.320 0.003 0.000 0.205 223 K C -0.713 175.838 176.600 -0.081 0.000 1.026 223 K CA -0.108 56.131 56.287 -0.079 0.000 1.153 223 K CB 0.606 33.085 32.500 -0.035 0.000 0.863 223 K HN 0.101 nan 8.250 nan 0.000 0.502 224 D N 1.585 121.922 120.400 -0.106 0.000 2.803 224 D HA -0.195 4.447 4.640 0.003 0.000 0.233 224 D C 0.477 176.755 176.300 -0.036 0.000 1.182 224 D CA 0.618 54.575 54.000 -0.072 0.000 0.726 224 D CB -1.028 39.722 40.800 -0.084 0.000 0.987 224 D HN 0.335 nan 8.370 nan 0.000 0.412 225 L N -0.893 120.320 121.223 -0.017 0.000 2.509 225 L HA 0.263 4.604 4.340 0.003 0.000 0.222 225 L C 1.736 178.599 176.870 -0.010 0.000 1.123 225 L CA 0.860 55.690 54.840 -0.017 0.000 0.856 225 L CB 0.095 42.146 42.059 -0.013 0.000 0.985 225 L HN 0.490 nan 8.230 nan 0.000 0.456 226 G N -0.900 107.900 108.800 -0.000 0.000 2.403 226 G HA2 -0.120 3.841 3.960 0.003 0.000 0.223 226 G HA3 -0.120 3.841 3.960 0.003 0.000 0.223 226 G C -1.670 173.232 174.900 0.004 0.000 1.287 226 G CA -0.631 44.469 45.100 -0.000 0.000 0.982 226 G HN -0.104 nan 8.290 nan 0.000 0.471 227 D N 1.193 121.591 120.400 -0.004 0.000 2.402 227 D HA 0.299 4.940 4.640 0.003 0.000 0.235 227 D C 1.599 177.874 176.300 -0.043 0.000 1.226 227 D CA 0.281 54.270 54.000 -0.018 0.000 0.918 227 D CB 1.297 42.089 40.800 -0.014 0.000 1.043 227 D HN 0.308 nan 8.370 nan 0.000 0.506 228 V N 6.066 125.931 119.914 -0.082 0.000 2.343 228 V HA -0.225 3.897 4.120 0.003 0.000 0.247 228 V C 2.045 177.912 176.094 -0.379 0.000 1.051 228 V CA 1.193 63.369 62.300 -0.208 0.000 1.036 228 V CB -0.242 31.418 31.823 -0.271 0.000 0.654 228 V HN 0.560 nan 8.190 nan 0.000 0.451 229 I N 0.779 121.167 120.570 -0.303 0.000 2.226 229 I HA -0.156 4.016 4.170 0.003 0.000 0.245 229 I C 2.780 178.864 176.117 -0.056 0.000 1.100 229 I CA 1.884 63.049 61.300 -0.225 0.000 1.374 229 I CB -1.903 36.020 38.000 -0.128 0.000 1.057 229 I HN 0.407 nan 8.210 nan 0.000 0.413 230 A N 0.669 123.469 122.820 -0.032 0.000 1.933 230 A HA -0.178 4.144 4.320 0.003 0.000 0.218 230 A C 2.266 179.878 177.584 0.047 0.000 1.175 230 A CA 1.337 53.382 52.037 0.014 0.000 0.628 230 A CB -0.293 18.712 19.000 0.007 0.000 0.814 230 A HN 0.226 nan 8.150 nan 0.000 0.444 231 K N -0.962 119.473 120.400 0.058 0.000 2.062 231 K HA -0.064 4.258 4.320 0.003 0.000 0.205 231 K C 1.794 178.521 176.600 0.212 0.000 1.051 231 K CA 1.112 57.470 56.287 0.118 0.000 0.941 231 K CB -0.743 31.834 32.500 0.130 0.000 0.719 231 K HN 0.558 nan 8.250 nan 0.000 0.440 232 Y N 1.577 121.872 120.300 -0.007 0.000 2.165 232 Y HA -0.145 4.407 4.550 0.004 0.000 0.286 232 Y C 2.547 178.423 175.900 -0.040 0.000 1.155 232 Y CA 0.990 59.074 58.100 -0.028 0.000 1.164 232 Y CB -0.597 37.840 38.460 -0.038 0.000 0.978 232 Y HN 0.098 nan 8.280 nan 0.000 0.513 233 R N 0.265 120.850 120.500 0.142 0.000 2.096 233 R HA -0.142 4.199 4.340 0.003 0.000 0.235 233 R C 2.160 178.485 176.300 0.043 0.000 1.127 233 R CA 1.372 57.508 56.100 0.060 0.000 0.968 233 R CB -0.445 29.889 30.300 0.057 0.000 0.861 233 R HN 0.323 nan 8.270 nan 0.000 0.440 234 I N 0.135 120.740 120.570 0.059 0.000 2.286 234 I HA -0.266 3.906 4.170 0.003 0.000 0.248 234 I C 2.099 178.242 176.117 0.042 0.000 1.115 234 I CA 0.985 62.313 61.300 0.047 0.000 1.392 234 I CB -0.120 37.912 38.000 0.053 0.000 1.065 234 I HN 0.058 nan 8.210 nan 0.000 0.418 235 V N 1.079 121.019 119.914 0.042 0.000 2.295 235 V HA -0.317 3.805 4.120 0.003 0.000 0.246 235 V C 2.737 178.843 176.094 0.021 0.000 1.049 235 V CA 2.050 64.374 62.300 0.041 0.000 1.024 235 V CB -1.071 30.747 31.823 -0.009 0.000 0.648 235 V HN 0.503 nan 8.190 nan 0.000 0.447 236 A N -0.352 122.453 122.820 -0.025 0.000 1.908 236 A HA -0.265 4.056 4.320 0.003 0.000 0.218 236 A C 2.168 179.729 177.584 -0.038 0.000 1.181 236 A CA 2.029 54.025 52.037 -0.069 0.000 0.627 236 A CB -0.508 18.423 19.000 -0.115 0.000 0.818 236 A HN 0.638 nan 8.150 nan 0.000 0.445 237 E N -0.671 119.524 120.200 -0.009 0.000 2.038 237 E HA -0.198 4.153 4.350 0.003 0.000 0.195 237 E C 2.329 178.931 176.600 0.003 0.000 1.000 237 E CA 1.082 57.484 56.400 0.003 0.000 0.803 237 E CB -0.191 29.519 29.700 0.017 0.000 0.750 237 E HN 0.324 nan 8.360 nan 0.000 0.448 238 R N 0.509 121.019 120.500 0.017 0.000 2.105 238 R HA -0.106 4.236 4.340 0.003 0.000 0.239 238 R C 2.255 178.552 176.300 -0.005 0.000 1.135 238 R CA 0.908 57.022 56.100 0.023 0.000 0.967 238 R CB -0.623 29.715 30.300 0.063 0.000 0.861 238 R HN 0.281 nan 8.270 nan 0.000 0.442 239 L N -0.007 121.201 121.223 -0.025 0.000 2.610 239 L HA 0.091 4.433 4.340 0.003 0.000 0.232 239 L C 0.977 177.802 176.870 -0.075 0.000 1.149 239 L CA 0.536 55.325 54.840 -0.085 0.000 0.872 239 L CB -0.275 41.707 42.059 -0.127 0.000 0.992 239 L HN 0.378 nan 8.230 nan 0.000 0.447 240 G N 0.407 109.180 108.800 -0.044 0.000 2.198 240 G HA2 -0.292 3.669 3.960 0.003 0.000 0.260 240 G HA3 -0.292 3.669 3.960 0.003 0.000 0.260 240 G C 0.607 175.488 174.900 -0.031 0.000 1.025 240 G CA 0.278 45.359 45.100 -0.031 0.000 0.769 240 G HN 0.394 nan 8.290 nan 0.000 0.507 241 L N -1.093 120.103 121.223 -0.044 0.000 2.592 241 L HA 0.425 4.767 4.340 0.003 0.000 0.227 241 L C 1.467 178.335 176.870 -0.003 0.000 1.127 241 L CA 0.085 54.899 54.840 -0.043 0.000 0.884 241 L CB -0.095 41.902 42.059 -0.104 0.000 1.065 241 L HN 0.249 nan 8.230 nan 0.000 0.457 242 L N 0.000 121.229 121.223 0.009 0.000 2.949 242 L HA 0.000 4.342 4.340 0.003 0.000 0.249 242 L CA 0.000 54.867 54.840 0.044 0.000 0.813 242 L CB 0.000 42.083 42.059 0.040 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502