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 1o2a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIDILDKGF VELVDVMGND LSAVRAARVS FDXXXXDEER DRHLIEYLMK DATA SEQUENCE HGHETPFEHI VFTFHVKAPI FVARQWFRHR IASYNELSGR YSXXSYEFYI DATA SEQUENCE PSPERLEGYK TTIPPERVTE KISEIVDKAY RTYLELIESG VPREVARIVL DATA SEQUENCE PLNLYTRFFW TVNARSLMNF LNLRADSHAQ WEIQQYALAI ARIFKEKCPW DATA SEQUENCE TFEAFLKYAY KGDILKEVQV 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 4.921 125.308 120.400 -0.021 0.000 2.468 2 K HA 0.786 5.106 4.320 -0.000 0.000 0.252 2 K C -1.905 174.685 176.600 -0.017 0.000 0.932 2 K CA -0.578 55.687 56.287 -0.037 0.000 0.794 2 K CB 1.833 34.248 32.500 -0.141 0.000 1.241 2 K HN 0.701 nan 8.250 nan 0.000 0.428 3 I N 3.168 123.752 120.570 0.024 0.000 2.447 3 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 3 I C -0.770 175.368 176.117 0.035 0.000 1.023 3 I CA -1.040 60.270 61.300 0.017 0.000 1.083 3 I CB 1.907 39.914 38.000 0.013 0.000 1.245 3 I HN 0.538 nan 8.210 nan 0.000 0.434 4 D N 6.846 127.254 120.400 0.014 0.000 2.382 4 D HA 0.413 5.053 4.640 -0.000 0.000 0.245 4 D C -0.238 176.032 176.300 -0.050 0.000 1.120 4 D CA 0.268 54.285 54.000 0.027 0.000 0.890 4 D CB 1.423 42.236 40.800 0.021 0.000 1.201 4 D HN 0.133 nan 8.370 nan 0.000 0.433 5 I N 2.592 123.102 120.570 -0.100 0.000 2.686 5 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 5 I C 0.931 176.960 176.117 -0.146 0.000 1.114 5 I CA -0.615 60.513 61.300 -0.286 0.000 1.038 5 I CB 1.261 38.769 38.000 -0.820 0.000 1.238 5 I HN 0.459 nan 8.210 nan 0.000 0.420 6 L N 2.888 124.055 121.223 -0.093 0.000 7.382 6 L HA -0.344 3.996 4.340 -0.000 0.000 0.055 6 L C 1.138 178.145 176.870 0.228 0.000 1.434 6 L CA 1.415 56.330 54.840 0.124 0.000 1.563 6 L CB -0.884 41.212 42.059 0.060 0.000 2.813 6 L HN 0.809 nan 8.230 nan 0.000 1.135 7 D N -0.804 119.822 120.400 0.377 0.000 2.271 7 D HA -0.005 4.635 4.640 -0.000 0.000 0.206 7 D C 1.101 177.484 176.300 0.138 0.000 0.967 7 D CA 1.555 55.723 54.000 0.279 0.000 0.867 7 D CB 0.078 41.081 40.800 0.339 0.000 0.960 7 D HN 0.663 nan 8.370 nan 0.000 0.509 8 K N -0.364 120.057 120.400 0.035 0.000 2.582 8 K HA 0.329 4.649 4.320 -0.000 0.000 0.204 8 K C 0.740 177.071 176.600 -0.450 0.000 1.221 8 K CA -0.124 56.003 56.287 -0.266 0.000 1.048 8 K CB 2.083 34.303 32.500 -0.468 0.000 1.011 8 K HN 0.082 nan 8.250 nan 0.000 0.597 9 G N 1.172 109.852 108.800 -0.200 0.000 2.535 9 G HA2 0.662 4.621 3.960 -0.000 0.000 0.303 9 G HA3 0.662 4.621 3.960 -0.000 0.000 0.303 9 G C -0.458 174.444 174.900 0.003 0.000 1.237 9 G CA -0.476 44.562 45.100 -0.103 0.000 0.986 9 G HN 0.182 nan 8.290 nan 0.000 0.494 10 F N -3.418 116.537 119.950 0.008 0.000 2.799 10 F HA 0.608 5.134 4.527 -0.000 0.000 0.316 10 F C -1.539 174.254 175.800 -0.010 0.000 1.155 10 F CA -1.428 56.538 58.000 -0.057 0.000 0.916 10 F CB 1.432 40.364 39.000 -0.113 0.000 1.294 10 F HN 0.456 nan 8.300 nan 0.000 0.447 11 V N 1.328 121.452 119.914 0.350 0.000 2.483 11 V HA 0.529 4.648 4.120 -0.000 0.000 0.297 11 V C -1.053 175.207 176.094 0.277 0.000 1.027 11 V CA -0.447 62.014 62.300 0.267 0.000 0.855 11 V CB 1.589 33.526 31.823 0.191 0.000 0.995 11 V HN 0.861 nan 8.190 nan 0.000 0.424 12 E N 3.981 124.348 120.200 0.279 0.000 2.234 12 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 12 E C -1.593 175.107 176.600 0.167 0.000 0.877 12 E CA -0.938 55.552 56.400 0.150 0.000 0.758 12 E CB 2.205 31.921 29.700 0.026 0.000 1.170 12 E HN 0.560 nan 8.360 nan 0.000 0.415 13 L N 5.674 126.948 121.223 0.086 0.000 2.313 13 L HA 0.181 4.521 4.340 -0.000 0.000 0.282 13 L C -0.060 176.741 176.870 -0.115 0.000 1.092 13 L CA 0.326 55.133 54.840 -0.055 0.000 0.831 13 L CB 1.336 43.368 42.059 -0.045 0.000 1.159 13 L HN 0.667 nan 8.230 nan 0.000 0.442 14 V N 3.139 122.928 119.914 -0.207 0.000 2.492 14 V HA 0.248 4.368 4.120 -0.000 0.000 0.241 14 V C 0.367 176.371 176.094 -0.150 0.000 1.041 14 V CA 0.843 63.031 62.300 -0.187 0.000 1.057 14 V CB -0.191 31.443 31.823 -0.316 0.000 0.711 14 V HN 0.868 nan 8.190 nan 0.000 0.468 15 D N -2.303 117.978 120.400 -0.199 0.000 2.671 15 D HA 0.500 5.140 4.640 -0.000 0.000 0.273 15 D C -1.823 174.329 176.300 -0.248 0.000 1.264 15 D CA -0.052 53.843 54.000 -0.176 0.000 0.788 15 D CB 2.644 43.365 40.800 -0.131 0.000 1.324 15 D HN -0.069 nan 8.370 nan 0.000 0.424 16 V N 1.711 121.471 119.914 -0.256 0.000 2.891 16 V HA 0.614 4.733 4.120 -0.000 0.000 0.304 16 V C -1.630 174.270 176.094 -0.323 0.000 1.171 16 V CA -0.635 61.424 62.300 -0.402 0.000 0.943 16 V CB 1.855 33.402 31.823 -0.460 0.000 1.037 16 V HN 0.656 nan 8.190 nan 0.000 0.427 17 M N 6.414 125.798 119.600 -0.360 0.000 2.181 17 M HA 0.748 5.228 4.480 -0.000 0.000 0.323 17 M C 0.180 176.337 176.300 -0.238 0.000 1.004 17 M CA 1.020 56.178 55.300 -0.237 0.000 0.941 17 M CB 0.999 33.492 32.600 -0.179 0.000 1.579 17 M HN 1.695 nan 8.290 nan 0.000 0.427 18 G N 3.680 112.378 108.800 -0.170 0.000 2.698 18 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 18 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 18 G C -1.447 173.367 174.900 -0.142 0.000 1.345 18 G CA -0.153 44.872 45.100 -0.124 0.000 0.871 18 G HN 1.234 nan 8.290 nan 0.000 0.540 19 N N -2.311 116.339 118.700 -0.083 0.000 3.449 19 N HA 0.433 5.173 4.740 -0.000 0.000 0.312 19 N C 0.452 175.956 175.510 -0.010 0.000 1.582 19 N CA 0.229 53.233 53.050 -0.077 0.000 0.850 19 N CB -0.017 38.393 38.487 -0.128 0.000 1.822 19 N HN 0.340 nan 8.380 nan 0.000 0.577 20 D N -0.025 120.351 120.400 -0.039 0.000 2.158 20 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 20 D C 1.584 177.954 176.300 0.118 0.000 0.995 20 D CA 1.231 55.282 54.000 0.086 0.000 0.846 20 D CB -0.104 40.711 40.800 0.024 0.000 0.941 20 D HN 0.413 nan 8.370 nan 0.000 0.456 21 L N 0.794 122.036 121.223 0.032 0.000 2.353 21 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 21 L C 2.418 179.315 176.870 0.045 0.000 1.133 21 L CA 0.444 55.327 54.840 0.070 0.000 0.798 21 L CB -0.278 41.801 42.059 0.035 0.000 0.922 21 L HN -0.078 nan 8.230 nan 0.000 0.445 22 S N 0.191 115.908 115.700 0.028 0.000 2.383 22 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 22 S C 2.220 176.811 174.600 -0.014 0.000 1.026 22 S CA 1.180 59.387 58.200 0.012 0.000 0.981 22 S CB -0.106 63.102 63.200 0.014 0.000 0.818 22 S HN 0.529 nan 8.310 nan 0.000 0.472 23 A N 0.976 123.791 122.820 -0.009 0.000 1.929 23 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 23 A C 2.289 179.776 177.584 -0.161 0.000 1.176 23 A CA 1.031 52.977 52.037 -0.151 0.000 0.628 23 A CB -0.706 18.112 19.000 -0.303 0.000 0.816 23 A HN 0.329 nan 8.150 nan 0.000 0.444 24 V N 0.352 120.241 119.914 -0.042 0.000 2.295 24 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 24 V C 2.637 178.710 176.094 -0.036 0.000 1.049 24 V CA 2.249 64.541 62.300 -0.013 0.000 1.024 24 V CB -0.830 31.039 31.823 0.077 0.000 0.648 24 V HN 0.527 nan 8.190 nan 0.000 0.447 25 R N 0.154 120.640 120.500 -0.024 0.000 2.096 25 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 25 R C 2.417 178.663 176.300 -0.089 0.000 1.127 25 R CA 1.448 57.535 56.100 -0.022 0.000 0.968 25 R CB -0.594 29.722 30.300 0.028 0.000 0.861 25 R HN 0.544 nan 8.270 nan 0.000 0.440 26 A N 1.428 124.143 122.820 -0.175 0.000 1.898 26 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 26 A C 2.408 179.873 177.584 -0.199 0.000 1.181 26 A CA 1.532 53.382 52.037 -0.312 0.000 0.620 26 A CB -0.586 18.085 19.000 -0.548 0.000 0.819 26 A HN 0.372 nan 8.150 nan 0.000 0.442 27 A N -0.134 122.584 122.820 -0.170 0.000 1.933 27 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 27 A C 2.191 179.750 177.584 -0.043 0.000 1.175 27 A CA 1.584 53.549 52.037 -0.121 0.000 0.628 27 A CB -0.384 18.527 19.000 -0.149 0.000 0.814 27 A HN 0.552 nan 8.150 nan 0.000 0.444 28 R N -1.394 119.077 120.500 -0.047 0.000 2.297 28 R HA 0.240 4.580 4.340 -0.000 0.000 0.197 28 R C 0.033 176.319 176.300 -0.022 0.000 0.943 28 R CA 0.439 56.525 56.100 -0.025 0.000 1.038 28 R CB 0.125 30.413 30.300 -0.021 0.000 0.957 28 R HN 0.213 nan 8.270 nan 0.000 0.484 29 V N 1.378 121.267 119.914 -0.042 0.000 5.820 29 V HA -0.245 3.875 4.120 -0.000 0.000 0.300 29 V C -0.496 175.594 176.094 -0.006 0.000 0.585 29 V CA 1.359 63.635 62.300 -0.039 0.000 0.629 29 V CB -1.868 29.941 31.823 -0.024 0.000 0.291 29 V HN 0.371 nan 8.190 nan 0.000 0.887 30 S N 0.620 116.327 115.700 0.012 0.000 2.619 30 S HA 0.757 5.227 4.470 -0.000 0.000 0.280 30 S C -1.065 173.609 174.600 0.124 0.000 1.150 30 S CA -0.549 57.681 58.200 0.049 0.000 0.978 30 S CB 1.470 64.681 63.200 0.019 0.000 1.041 30 S HN 0.713 nan 8.310 nan 0.000 0.485 31 F N 4.619 124.544 119.950 -0.043 0.000 2.310 31 F HA 0.620 5.147 4.527 -0.000 0.000 0.365 31 F C 0.082 175.864 175.800 -0.029 0.000 1.080 31 F CA 0.766 58.742 58.000 -0.040 0.000 1.187 31 F CB -0.158 38.817 39.000 -0.041 0.000 1.465 31 F HN 0.933 nan 8.300 nan 0.000 0.496 38 E N 1.864 122.128 120.200 0.107 0.000 2.113 38 E HA -0.317 4.033 4.350 -0.000 0.000 0.210 38 E C 0.977 177.489 176.600 -0.146 0.000 1.040 38 E CA 2.155 58.598 56.400 0.071 0.000 0.847 38 E CB 0.296 30.083 29.700 0.145 0.000 0.755 38 E HN 0.636 nan 8.360 nan 0.000 0.459 39 E N -0.341 119.812 120.200 -0.078 0.000 2.049 39 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 39 E C 2.314 178.875 176.600 -0.065 0.000 1.007 39 E CA 1.217 57.560 56.400 -0.095 0.000 0.809 39 E CB -0.136 29.537 29.700 -0.046 0.000 0.749 39 E HN 0.173 nan 8.360 nan 0.000 0.450 40 R N 0.934 121.427 120.500 -0.011 0.000 2.115 40 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 40 R C 1.689 178.003 176.300 0.024 0.000 1.100 40 R CA 0.924 57.045 56.100 0.035 0.000 0.980 40 R CB -0.535 29.781 30.300 0.026 0.000 0.875 40 R HN 0.259 nan 8.270 nan 0.000 0.445 41 D N 0.390 120.793 120.400 0.004 0.000 2.117 41 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 41 D C 1.914 178.206 176.300 -0.013 0.000 0.982 41 D CA 0.940 54.973 54.000 0.055 0.000 0.828 41 D CB -0.155 40.764 40.800 0.198 0.000 0.967 41 D HN 0.142 nan 8.370 nan 0.000 0.464 42 R N -0.291 120.028 120.500 -0.301 0.000 2.115 42 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 42 R C 2.277 178.547 176.300 -0.050 0.000 1.111 42 R CA 1.006 56.850 56.100 -0.427 0.000 0.976 42 R CB -0.158 29.600 30.300 -0.903 0.000 0.870 42 R HN 0.361 nan 8.270 nan 0.000 0.445 43 H N -0.539 118.465 119.070 -0.110 0.000 2.389 43 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 43 H C 1.913 177.279 175.328 0.062 0.000 1.081 43 H CA 1.252 57.291 56.048 -0.015 0.000 1.345 43 H CB 0.232 29.979 29.762 -0.024 0.000 1.393 43 H HN 0.197 nan 8.280 nan 0.000 0.520 44 L N 0.976 122.238 121.223 0.065 0.000 2.083 44 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 44 L C 2.033 179.011 176.870 0.180 0.000 1.083 44 L CA 1.122 55.986 54.840 0.040 0.000 0.752 44 L CB -0.646 41.419 42.059 0.010 0.000 0.899 44 L HN 0.336 nan 8.230 nan 0.000 0.433 45 I N -0.142 120.556 120.570 0.214 0.000 2.179 45 I HA -0.267 3.902 4.170 -0.000 0.000 0.242 45 I C 2.501 178.819 176.117 0.335 0.000 1.088 45 I CA 1.391 62.899 61.300 0.347 0.000 1.357 45 I CB -1.157 37.082 38.000 0.398 0.000 1.051 45 I HN 0.430 nan 8.210 nan 0.000 0.409 46 E N -0.332 120.017 120.200 0.248 0.000 2.077 46 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 46 E C 2.218 178.807 176.600 -0.020 0.000 0.989 46 E CA 1.267 57.761 56.400 0.157 0.000 0.800 46 E CB -0.327 29.515 29.700 0.238 0.000 0.746 46 E HN 0.485 nan 8.360 nan 0.000 0.452 47 Y N 1.660 121.954 120.300 -0.010 0.000 2.128 47 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 47 Y C 2.045 178.011 175.900 0.110 0.000 1.154 47 Y CA 1.487 59.593 58.100 0.010 0.000 1.149 47 Y CB -0.202 38.245 38.460 -0.023 0.000 0.976 47 Y HN -0.062 nan 8.280 nan 0.000 0.505 48 L N -0.947 120.457 121.223 0.302 0.000 2.012 48 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 48 L C 2.518 179.538 176.870 0.251 0.000 1.073 48 L CA 1.761 56.787 54.840 0.309 0.000 0.748 48 L CB -0.608 41.645 42.059 0.324 0.000 0.891 48 L HN 0.331 nan 8.230 nan 0.000 0.431 49 M N 0.127 119.859 119.600 0.219 0.000 2.117 49 M HA -0.205 4.274 4.480 -0.000 0.000 0.262 49 M C 2.255 178.508 176.300 -0.078 0.000 1.065 49 M CA 1.764 57.131 55.300 0.112 0.000 1.114 49 M CB -0.321 32.357 32.600 0.131 0.000 1.361 49 M HN 0.003 nan 8.290 nan 0.000 0.408 50 K N -1.433 118.711 120.400 -0.427 0.000 2.097 50 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 50 K C 1.066 177.324 176.600 -0.570 0.000 1.050 50 K CA 1.236 57.108 56.287 -0.692 0.000 0.938 50 K CB -0.125 31.667 32.500 -1.180 0.000 0.718 50 K HN 0.491 nan 8.250 nan 0.000 0.442 51 H N -1.212 117.697 119.070 -0.268 0.000 2.520 51 H HA 0.155 4.711 4.556 -0.000 0.000 0.284 51 H C 0.775 176.069 175.328 -0.055 0.000 1.037 51 H CA 0.668 56.590 56.048 -0.210 0.000 1.168 51 H CB 0.945 30.466 29.762 -0.401 0.000 1.497 51 H HN 0.516 nan 8.280 nan 0.000 0.547 52 G N 1.391 110.242 108.800 0.086 0.000 2.160 52 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 52 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 52 G C 0.111 175.153 174.900 0.235 0.000 1.008 52 G CA 0.418 45.605 45.100 0.145 0.000 0.724 52 G HN 0.702 nan 8.290 nan 0.000 0.514 53 H N 0.381 119.540 119.070 0.150 0.000 3.014 53 H HA 0.396 4.952 4.556 -0.000 0.000 0.266 53 H C 1.369 176.850 175.328 0.256 0.000 1.455 53 H CA -0.091 56.055 56.048 0.162 0.000 1.402 53 H CB 0.247 30.095 29.762 0.143 0.000 1.626 53 H HN 0.557 nan 8.280 nan 0.000 0.520 54 E N 1.632 122.063 120.200 0.386 0.000 2.318 54 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 54 E C 2.075 178.856 176.600 0.301 0.000 0.998 54 E CA 0.947 57.590 56.400 0.405 0.000 0.859 54 E CB 0.406 30.280 29.700 0.291 0.000 0.812 54 E HN 0.737 nan 8.360 nan 0.000 0.492 55 T N -0.110 114.565 114.554 0.202 0.000 2.737 55 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 55 T C -0.961 173.757 174.700 0.030 0.000 1.040 55 T CA 0.899 63.069 62.100 0.118 0.000 1.142 55 T CB -1.526 67.448 68.868 0.176 0.000 0.861 55 T HN 0.030 nan 8.240 nan 0.000 0.456 56 P HA 0.008 nan 4.420 nan 0.000 0.218 56 P C 0.894 178.080 177.300 -0.190 0.000 1.148 56 P CA 0.843 63.806 63.100 -0.228 0.000 0.822 56 P CB -0.389 30.943 31.700 -0.613 0.000 0.784 57 F N -0.373 119.632 119.950 0.093 0.000 2.699 57 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 57 F C 1.885 177.710 175.800 0.042 0.000 1.154 57 F CA 0.705 58.767 58.000 0.103 0.000 1.457 57 F CB -0.830 38.239 39.000 0.115 0.000 1.106 57 F HN -0.011 nan 8.300 nan 0.000 0.585 58 E N -0.688 119.547 120.200 0.059 0.000 2.418 58 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 58 E C 1.100 177.543 176.600 -0.261 0.000 1.026 58 E CA 0.425 56.755 56.400 -0.117 0.000 0.862 58 E CB -0.170 29.399 29.700 -0.218 0.000 0.799 58 E HN 0.581 nan 8.360 nan 0.000 0.518 59 H N -0.405 118.663 119.070 -0.002 0.000 2.526 59 H HA 0.191 4.747 4.556 -0.000 0.000 0.274 59 H C 0.292 175.594 175.328 -0.044 0.000 0.999 59 H CA 0.375 56.401 56.048 -0.037 0.000 1.157 59 H CB 0.387 30.113 29.762 -0.060 0.000 1.407 59 H HN 0.084 nan 8.280 nan 0.000 0.568 60 I N 1.677 122.279 120.570 0.053 0.000 2.362 60 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 60 I C -0.462 175.602 176.117 -0.087 0.000 0.994 60 I CA -0.643 60.648 61.300 -0.015 0.000 1.158 60 I CB 2.201 40.275 38.000 0.124 0.000 1.315 60 I HN -0.256 nan 8.210 nan 0.000 0.451 61 V N 6.505 126.266 119.914 -0.255 0.000 2.735 61 V HA 0.523 4.642 4.120 -0.000 0.000 0.310 61 V C -0.780 175.038 176.094 -0.459 0.000 1.061 61 V CA -0.684 61.475 62.300 -0.234 0.000 0.913 61 V CB 2.119 33.836 31.823 -0.177 0.000 1.005 61 V HN 0.378 nan 8.190 nan 0.000 0.428 62 F N 0.628 120.407 119.950 -0.286 0.000 2.561 62 F HA 0.735 5.262 4.527 -0.000 0.000 0.321 62 F C 0.405 175.911 175.800 -0.490 0.000 1.065 62 F CA -0.616 57.119 58.000 -0.442 0.000 0.934 62 F CB 2.485 41.128 39.000 -0.596 0.000 1.215 62 F HN 0.304 nan 8.300 nan 0.000 0.471 63 T N 2.793 117.128 114.554 -0.365 0.000 2.840 63 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 63 T C -1.135 173.306 174.700 -0.431 0.000 0.991 63 T CA -0.459 61.469 62.100 -0.287 0.000 0.964 63 T CB 0.399 69.161 68.868 -0.175 0.000 0.954 63 T HN 0.208 nan 8.240 nan 0.000 0.438 64 F N 1.416 121.299 119.950 -0.112 0.000 2.556 64 F HA 0.466 4.993 4.527 -0.000 0.000 0.327 64 F C 0.602 176.233 175.800 -0.281 0.000 1.059 64 F CA -1.042 56.897 58.000 -0.101 0.000 0.953 64 F CB 1.520 40.573 39.000 0.089 0.000 1.227 64 F HN 0.530 nan 8.300 nan 0.000 0.478 65 H N 1.675 120.627 119.070 -0.197 0.000 2.587 65 H HA 0.692 5.248 4.556 -0.000 0.000 0.325 65 H C -1.810 173.428 175.328 -0.150 0.000 1.012 65 H CA -0.689 55.153 56.048 -0.343 0.000 1.213 65 H CB 1.289 30.873 29.762 -0.298 0.000 1.431 65 H HN 0.430 nan 8.280 nan 0.000 0.492 66 V N 5.594 125.162 119.914 -0.576 0.000 2.555 66 V HA 0.255 4.375 4.120 -0.000 0.000 0.302 66 V C -0.289 175.177 176.094 -1.046 0.000 1.038 66 V CA -0.879 60.873 62.300 -0.915 0.000 0.887 66 V CB 1.835 32.734 31.823 -1.540 0.000 0.991 66 V HN 0.688 nan 8.190 nan 0.000 0.434 67 K N 2.993 122.752 120.400 -1.068 0.000 2.483 67 K HA 0.821 5.141 4.320 -0.000 0.000 0.256 67 K C -0.837 175.573 176.600 -0.316 0.000 0.961 67 K CA -0.232 55.545 56.287 -0.850 0.000 0.873 67 K CB 1.485 33.106 32.500 -1.465 0.000 1.107 67 K HN 0.958 nan 8.250 nan 0.000 0.432 68 A N 4.791 127.516 122.820 -0.160 0.000 2.587 68 A HA 0.649 4.969 4.320 -0.000 0.000 0.293 68 A C -2.955 174.436 177.584 -0.322 0.000 1.087 68 A CA -1.651 50.275 52.037 -0.184 0.000 0.692 68 A CB 1.478 20.070 19.000 -0.680 0.000 1.291 68 A HN 0.509 nan 8.150 nan 0.000 0.407 69 P HA 0.262 nan 4.420 nan 0.000 0.269 69 P C 0.806 177.793 177.300 -0.522 0.000 1.215 69 P CA -0.212 62.457 63.100 -0.718 0.000 0.780 69 P CB 0.429 31.622 31.700 -0.846 0.000 0.898 70 I N 1.353 121.745 120.570 -0.297 0.000 2.264 70 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 70 I C 2.008 178.007 176.117 -0.197 0.000 1.111 70 I CA 1.746 62.907 61.300 -0.231 0.000 1.382 70 I CB -0.619 37.310 38.000 -0.118 0.000 1.060 70 I HN 0.425 nan 8.210 nan 0.000 0.418 71 F N -0.030 119.855 119.950 -0.109 0.000 2.269 71 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 71 F C 2.069 177.832 175.800 -0.062 0.000 1.082 71 F CA 0.851 58.810 58.000 -0.068 0.000 1.360 71 F CB -1.322 37.667 39.000 -0.018 0.000 1.041 71 F HN -0.220 nan 8.300 nan 0.000 0.512 72 V N 1.016 120.480 119.914 -0.750 0.000 2.446 72 V HA -0.075 4.045 4.120 -0.000 0.000 0.244 72 V C 2.917 178.899 176.094 -0.186 0.000 1.039 72 V CA 1.425 63.440 62.300 -0.475 0.000 1.045 72 V CB -1.089 30.344 31.823 -0.650 0.000 0.681 72 V HN 0.509 nan 8.190 nan 0.000 0.459 73 A N 0.134 122.785 122.820 -0.282 0.000 1.940 73 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 73 A C 2.347 179.737 177.584 -0.324 0.000 1.176 73 A CA 1.701 53.545 52.037 -0.322 0.000 0.631 73 A CB -0.494 18.154 19.000 -0.588 0.000 0.814 73 A HN 0.492 nan 8.150 nan 0.000 0.446 74 R N -0.535 119.805 120.500 -0.267 0.000 2.096 74 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 74 R C 2.396 178.684 176.300 -0.020 0.000 1.127 74 R CA 1.768 57.761 56.100 -0.178 0.000 0.968 74 R CB -0.347 29.893 30.300 -0.100 0.000 0.861 74 R HN 0.733 nan 8.270 nan 0.000 0.440 75 Q N -0.688 119.136 119.800 0.040 0.000 2.123 75 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 75 Q C 1.884 178.022 176.000 0.230 0.000 0.966 75 Q CA 0.867 56.728 55.803 0.098 0.000 0.845 75 Q CB -0.161 28.622 28.738 0.074 0.000 0.907 75 Q HN 0.430 nan 8.270 nan 0.000 0.439 76 W N 0.639 121.976 121.300 0.062 0.000 2.355 76 W HA -0.143 4.516 4.660 -0.000 0.000 0.309 76 W C 1.311 177.913 176.519 0.138 0.000 1.206 76 W CA 1.024 58.455 57.345 0.143 0.000 1.284 76 W CB -0.321 29.119 29.460 -0.032 0.000 1.145 76 W HN 0.122 nan 8.180 nan 0.000 0.502 77 F N 0.799 120.693 119.950 -0.092 0.000 2.722 77 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 77 F C 2.226 177.923 175.800 -0.172 0.000 1.175 77 F CA 0.886 58.618 58.000 -0.447 0.000 1.462 77 F CB -0.789 37.838 39.000 -0.622 0.000 1.111 77 F HN -0.141 nan 8.300 nan 0.000 0.592 78 R N -1.015 119.576 120.500 0.152 0.000 2.236 78 R HA -0.034 4.306 4.340 -0.000 0.000 0.208 78 R C 0.201 176.512 176.300 0.019 0.000 1.036 78 R CA 0.353 56.478 56.100 0.041 0.000 1.001 78 R CB -0.366 29.921 30.300 -0.022 0.000 0.896 78 R HN 0.283 nan 8.270 nan 0.000 0.464 79 H N 1.158 120.351 119.070 0.204 0.000 3.157 79 H HA 0.109 4.665 4.556 -0.000 0.000 0.260 79 H C 0.719 176.245 175.328 0.330 0.000 1.232 79 H CA 0.125 56.350 56.048 0.296 0.000 1.488 79 H CB 0.595 30.630 29.762 0.455 0.000 1.548 79 H HN 0.087 nan 8.280 nan 0.000 0.487 80 R N 2.197 122.856 120.500 0.265 0.000 2.189 80 R HA 0.078 4.418 4.340 -0.000 0.000 0.218 80 R C 0.746 177.190 176.300 0.241 0.000 1.074 80 R CA 0.644 56.884 56.100 0.234 0.000 0.991 80 R CB 0.370 30.747 30.300 0.128 0.000 0.883 80 R HN 0.453 nan 8.270 nan 0.000 0.457 81 I N 1.740 122.448 120.570 0.230 0.000 2.213 81 I HA 0.241 4.411 4.170 -0.000 0.000 0.295 81 I C -0.102 176.102 176.117 0.146 0.000 1.172 81 I CA -0.327 61.068 61.300 0.158 0.000 1.443 81 I CB -0.004 38.070 38.000 0.123 0.000 1.491 81 I HN 0.122 nan 8.210 nan 0.000 0.652 82 A N 2.991 125.887 122.820 0.127 0.000 2.490 82 A HA 0.698 5.018 4.320 -0.000 0.000 0.292 82 A C -1.067 176.467 177.584 -0.084 0.000 1.047 82 A CA -0.565 51.455 52.037 -0.029 0.000 0.632 82 A CB 1.136 20.171 19.000 0.057 0.000 1.323 82 A HN 0.226 nan 8.150 nan 0.000 0.448 83 S N -0.229 115.319 115.700 -0.253 0.000 2.473 83 S HA 0.785 5.255 4.470 -0.000 0.000 0.307 83 S C -1.546 172.886 174.600 -0.281 0.000 1.094 83 S CA -0.158 57.955 58.200 -0.146 0.000 1.070 83 S CB 0.709 63.871 63.200 -0.064 0.000 1.019 83 S HN 0.473 nan 8.310 nan 0.000 0.480 84 Y N 1.127 121.449 120.300 0.038 0.000 2.499 84 Y HA 0.551 5.101 4.550 -0.000 0.000 0.347 84 Y C 0.302 176.248 175.900 0.076 0.000 0.987 84 Y CA -1.018 57.080 58.100 -0.003 0.000 1.044 84 Y CB 1.588 39.775 38.460 -0.454 0.000 1.245 84 Y HN 0.507 nan 8.280 nan 0.000 0.461 85 N N 2.239 121.141 118.700 0.337 0.000 2.571 85 N HA 0.122 4.862 4.740 -0.000 0.000 0.286 85 N C -1.589 174.113 175.510 0.319 0.000 1.138 85 N CA -0.451 52.742 53.050 0.239 0.000 0.859 85 N CB 2.251 40.805 38.487 0.112 0.000 1.414 85 N HN 0.856 nan 8.380 nan 0.000 0.529 86 E N 2.801 123.174 120.200 0.288 0.000 2.222 86 E HA 0.423 4.773 4.350 -0.000 0.000 0.267 86 E C -0.264 176.421 176.600 0.142 0.000 0.963 86 E CA -0.620 55.952 56.400 0.286 0.000 0.837 86 E CB 1.565 31.419 29.700 0.256 0.000 1.183 86 E HN 0.369 nan 8.360 nan 0.000 0.403 87 L N 2.060 123.352 121.223 0.115 0.000 2.485 87 L HA 0.032 4.372 4.340 -0.000 0.000 0.275 87 L C 0.525 177.411 176.870 0.026 0.000 1.207 87 L CA 0.151 55.020 54.840 0.049 0.000 0.855 87 L CB 0.749 42.824 42.059 0.026 0.000 1.114 87 L HN 0.428 nan 8.230 nan 0.000 0.485 88 S N 1.651 117.362 115.700 0.018 0.000 2.411 88 S HA 0.275 4.745 4.470 -0.000 0.000 0.294 88 S C 1.142 175.755 174.600 0.020 0.000 1.115 88 S CA -0.312 57.899 58.200 0.018 0.000 1.071 88 S CB 1.175 64.388 63.200 0.022 0.000 0.967 88 S HN 0.776 nan 8.310 nan 0.000 0.488 89 G N 4.698 113.508 108.800 0.017 0.000 2.443 89 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.219 89 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.219 89 G C 1.498 176.444 174.900 0.078 0.000 1.131 89 G CA 0.216 45.339 45.100 0.038 0.000 0.775 89 G HN 0.751 nan 8.290 nan 0.000 0.547 90 R N -1.235 119.301 120.500 0.060 0.000 2.090 90 R HA 0.013 4.353 4.340 -0.000 0.000 0.228 90 R C 2.573 178.916 176.300 0.072 0.000 1.110 90 R CA 1.724 57.865 56.100 0.068 0.000 0.973 90 R CB -0.528 29.800 30.300 0.047 0.000 0.869 90 R HN 0.535 nan 8.270 nan 0.000 0.440 91 Y N 1.155 121.490 120.300 0.058 0.000 2.353 91 Y HA 0.130 4.680 4.550 -0.000 0.000 0.294 91 Y C 1.814 177.751 175.900 0.062 0.000 1.135 91 Y CA -0.064 58.068 58.100 0.053 0.000 1.176 91 Y CB -0.657 nan 38.460 nan 0.000 1.124 91 Y HN 0.220 nan 8.280 nan 0.000 0.537 96 Y N 2.616 122.859 120.300 -0.095 0.000 2.971 96 Y HA -0.199 4.351 4.550 -0.000 0.000 0.174 96 Y C 0.035 175.658 175.900 -0.463 0.000 1.576 96 Y CA 0.876 58.804 58.100 -0.287 0.000 0.872 96 Y CB -1.699 36.728 38.460 -0.055 0.000 1.396 96 Y HN 0.534 nan 8.280 nan 0.000 0.377 97 E N 0.883 120.836 120.200 -0.411 0.000 2.277 97 E HA 0.782 5.132 4.350 -0.000 0.000 0.266 97 E C -0.811 175.569 176.600 -0.368 0.000 0.901 97 E CA -1.073 55.194 56.400 -0.222 0.000 0.782 97 E CB 1.727 31.374 29.700 -0.088 0.000 1.228 97 E HN 0.121 nan 8.360 nan 0.000 0.424 98 F N 0.513 120.628 119.950 0.276 0.000 2.588 98 F HA 0.279 4.806 4.527 -0.000 0.000 0.314 98 F C -0.728 175.317 175.800 0.408 0.000 1.069 98 F CA -1.097 57.069 58.000 0.277 0.000 0.931 98 F CB 1.043 40.106 39.000 0.105 0.000 1.260 98 F HN 0.426 nan 8.300 nan 0.000 0.465 99 Y N 4.143 124.608 120.300 0.276 0.000 2.452 99 Y HA 0.519 5.069 4.550 -0.000 0.000 0.348 99 Y C -0.889 175.161 175.900 0.251 0.000 0.985 99 Y CA -0.669 57.593 58.100 0.269 0.000 1.214 99 Y CB 0.265 38.761 38.460 0.060 0.000 1.136 99 Y HN 0.297 nan 8.280 nan 0.000 0.523 100 I N 9.408 129.919 120.570 -0.098 0.000 2.328 100 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 100 I C -2.349 173.499 176.117 -0.449 0.000 1.012 100 I CA -2.766 58.388 61.300 -0.244 0.000 1.195 100 I CB 0.855 38.831 38.000 -0.040 0.000 1.350 100 I HN 0.585 nan 8.210 nan 0.000 0.464 101 P HA 0.049 nan 4.420 nan 0.000 0.265 101 P C 0.087 177.303 177.300 -0.140 0.000 1.193 101 P CA 0.148 63.009 63.100 -0.399 0.000 0.765 101 P CB 0.500 32.030 31.700 -0.283 0.000 0.823 102 S N 3.739 119.420 115.700 -0.032 0.000 2.617 102 S HA 0.293 4.762 4.470 -0.000 0.000 0.269 102 S C -1.722 172.859 174.600 -0.031 0.000 1.292 102 S CA -1.118 57.078 58.200 -0.007 0.000 1.010 102 S CB 0.434 63.658 63.200 0.041 0.000 0.944 102 S HN 0.219 nan 8.310 nan 0.000 0.536 103 P HA -0.107 nan 4.420 nan 0.000 0.218 103 P C 0.819 178.100 177.300 -0.032 0.000 1.146 103 P CA 1.196 64.280 63.100 -0.028 0.000 0.813 103 P CB -0.036 31.654 31.700 -0.017 0.000 0.778 104 E N -1.109 119.068 120.200 -0.037 0.000 2.265 104 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 104 E C 1.971 178.500 176.600 -0.118 0.000 0.996 104 E CA 0.725 57.089 56.400 -0.060 0.000 0.832 104 E CB -0.587 29.084 29.700 -0.048 0.000 0.756 104 E HN 0.075 nan 8.360 nan 0.000 0.491 105 R N 0.138 120.560 120.500 -0.131 0.000 2.148 105 R HA -0.013 4.327 4.340 -0.000 0.000 0.227 105 R C 0.955 177.224 176.300 -0.053 0.000 1.103 105 R CA 0.960 56.942 56.100 -0.198 0.000 0.983 105 R CB -0.085 30.137 30.300 -0.129 0.000 0.874 105 R HN 0.157 nan 8.270 nan 0.000 0.451 106 L N 0.317 121.540 121.223 -0.001 0.000 2.640 106 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 106 L C 0.651 177.614 176.870 0.154 0.000 1.123 106 L CA 0.297 55.207 54.840 0.117 0.000 0.900 106 L CB -0.200 41.867 42.059 0.014 0.000 1.146 106 L HN 0.160 nan 8.230 nan 0.000 0.484 107 E N 1.076 121.295 120.200 0.032 0.000 2.443 107 E HA 0.180 4.529 4.350 -0.000 0.000 0.310 107 E C 0.977 177.541 176.600 -0.059 0.000 1.202 107 E CA 0.537 56.930 56.400 -0.011 0.000 1.301 107 E CB -0.495 29.181 29.700 -0.039 0.000 1.104 107 E HN 0.404 nan 8.360 nan 0.000 0.487 108 G N 2.295 111.054 108.800 -0.068 0.000 4.474 108 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.202 108 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.202 108 G C -0.762 173.892 174.900 -0.410 0.000 0.708 108 G CA -0.461 44.470 45.100 -0.282 0.000 0.806 108 G HN 0.256 nan 8.290 nan 0.000 0.508 109 Y N 0.401 120.672 120.300 -0.048 0.000 2.509 109 Y HA 0.751 5.301 4.550 -0.000 0.000 0.341 109 Y C 0.152 176.031 175.900 -0.034 0.000 1.038 109 Y CA -1.496 56.581 58.100 -0.039 0.000 1.089 109 Y CB 1.654 40.090 38.460 -0.040 0.000 1.241 109 Y HN -0.108 nan 8.280 nan 0.000 0.468 110 K N 2.048 122.522 120.400 0.124 0.000 2.284 110 K HA 0.338 4.657 4.320 -0.000 0.000 0.287 110 K C -0.706 175.926 176.600 0.055 0.000 1.081 110 K CA -0.199 56.125 56.287 0.061 0.000 0.910 110 K CB -0.118 32.401 32.500 0.033 0.000 1.088 110 K HN 0.774 nan 8.250 nan 0.000 0.478 111 T N -0.172 114.404 114.554 0.037 0.000 2.940 111 T HA 0.251 4.601 4.350 -0.000 0.000 0.288 111 T C 1.006 175.707 174.700 0.003 0.000 1.033 111 T CA -0.512 61.596 62.100 0.014 0.000 1.033 111 T CB 1.417 70.287 68.868 0.003 0.000 1.079 111 T HN 0.506 nan 8.240 nan 0.000 0.496 112 T N -1.000 113.551 114.554 -0.005 0.000 3.148 112 T HA 0.242 4.592 4.350 -0.000 0.000 0.253 112 T C 0.810 175.504 174.700 -0.009 0.000 1.134 112 T CA -0.130 61.966 62.100 -0.007 0.000 1.051 112 T CB -0.997 67.865 68.868 -0.009 0.000 0.959 112 T HN 0.813 nan 8.240 nan 0.000 0.525 113 I N -2.710 117.853 120.570 -0.012 0.000 2.865 113 I HA 0.687 4.857 4.170 -0.000 0.000 0.302 113 I C -3.261 172.849 176.117 -0.012 0.000 1.140 113 I CA -3.477 57.815 61.300 -0.014 0.000 1.021 113 I CB 1.791 39.779 38.000 -0.019 0.000 1.233 113 I HN -0.342 nan 8.210 nan 0.000 0.427 114 P HA 0.174 nan 4.420 nan 0.000 0.266 114 P C -2.191 175.101 177.300 -0.015 0.000 1.195 114 P CA -0.707 62.387 63.100 -0.011 0.000 0.768 114 P CB 0.096 31.790 31.700 -0.010 0.000 0.838 115 P HA -0.197 nan 4.420 nan 0.000 0.216 115 P C 1.102 178.387 177.300 -0.025 0.000 1.150 115 P CA 1.541 64.630 63.100 -0.018 0.000 0.843 115 P CB -0.094 31.599 31.700 -0.011 0.000 0.787 116 E N -0.815 119.374 120.200 -0.019 0.000 2.160 116 E HA -0.188 4.161 4.350 -0.000 0.000 0.195 116 E C 2.106 178.692 176.600 -0.023 0.000 0.991 116 E CA 0.713 57.102 56.400 -0.018 0.000 0.810 116 E CB -0.249 29.444 29.700 -0.012 0.000 0.742 116 E HN 0.162 nan 8.360 nan 0.000 0.466 117 R N 0.498 120.984 120.500 -0.023 0.000 2.092 117 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 117 R C 2.390 178.669 176.300 -0.035 0.000 1.119 117 R CA 0.661 56.745 56.100 -0.025 0.000 0.970 117 R CB -0.773 29.513 30.300 -0.023 0.000 0.864 117 R HN 0.134 nan 8.270 nan 0.000 0.440 118 V N 0.671 120.560 119.914 -0.041 0.000 2.295 118 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 118 V C 2.259 178.315 176.094 -0.063 0.000 1.049 118 V CA 2.220 64.486 62.300 -0.056 0.000 1.024 118 V CB -0.757 31.026 31.823 -0.066 0.000 0.648 118 V HN 0.333 nan 8.190 nan 0.000 0.447 119 T N -0.702 113.817 114.554 -0.058 0.000 2.720 119 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 119 T C 1.886 176.555 174.700 -0.051 0.000 1.037 119 T CA 1.855 63.918 62.100 -0.061 0.000 1.144 119 T CB -0.213 68.627 68.868 -0.046 0.000 0.864 119 T HN 0.616 nan 8.240 nan 0.000 0.444 120 E N 0.582 120.758 120.200 -0.039 0.000 2.077 120 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 120 E C 2.188 178.764 176.600 -0.039 0.000 0.989 120 E CA 0.870 57.251 56.400 -0.032 0.000 0.800 120 E CB 0.102 29.787 29.700 -0.024 0.000 0.746 120 E HN 0.181 nan 8.360 nan 0.000 0.452 121 K N 0.489 120.862 120.400 -0.044 0.000 2.057 121 K HA -0.132 4.187 4.320 -0.000 0.000 0.207 121 K C 2.212 178.776 176.600 -0.060 0.000 1.049 121 K CA 0.992 57.250 56.287 -0.048 0.000 0.931 121 K CB -0.364 32.107 32.500 -0.049 0.000 0.714 121 K HN 0.319 nan 8.250 nan 0.000 0.440 122 I N 0.504 121.031 120.570 -0.071 0.000 2.202 122 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 122 I C 2.642 178.708 176.117 -0.086 0.000 1.091 122 I CA 0.980 62.230 61.300 -0.084 0.000 1.368 122 I CB -0.353 37.585 38.000 -0.103 0.000 1.058 122 I HN 0.114 nan 8.210 nan 0.000 0.410 123 S N 0.380 116.038 115.700 -0.070 0.000 2.370 123 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 123 S C 2.023 176.581 174.600 -0.070 0.000 1.033 123 S CA 1.987 60.149 58.200 -0.063 0.000 1.011 123 S CB -0.257 62.923 63.200 -0.034 0.000 0.852 123 S HN 0.479 nan 8.310 nan 0.000 0.457 124 E N -0.185 119.982 120.200 -0.056 0.000 2.038 124 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 124 E C 2.015 178.578 176.600 -0.061 0.000 1.000 124 E CA 1.550 57.922 56.400 -0.048 0.000 0.803 124 E CB -0.320 29.358 29.700 -0.037 0.000 0.750 124 E HN 0.546 nan 8.360 nan 0.000 0.448 125 I N 0.259 120.786 120.570 -0.071 0.000 2.394 125 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 125 I C 2.039 178.086 176.117 -0.117 0.000 1.136 125 I CA 0.808 62.063 61.300 -0.076 0.000 1.425 125 I CB -0.062 37.898 38.000 -0.067 0.000 1.079 125 I HN 0.041 nan 8.210 nan 0.000 0.425 126 V N 0.566 120.372 119.914 -0.180 0.000 2.343 126 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 126 V C 2.241 178.139 176.094 -0.328 0.000 1.051 126 V CA 2.265 64.347 62.300 -0.364 0.000 1.036 126 V CB -0.855 30.672 31.823 -0.493 0.000 0.654 126 V HN 0.499 nan 8.190 nan 0.000 0.451 127 D N -0.109 120.187 120.400 -0.174 0.000 2.117 127 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 127 D C 2.208 178.507 176.300 -0.001 0.000 0.987 127 D CA 1.403 55.373 54.000 -0.050 0.000 0.829 127 D CB -0.057 40.733 40.800 -0.017 0.000 0.961 127 D HN 0.373 nan 8.370 nan 0.000 0.460 128 K N -0.125 120.256 120.400 -0.031 0.000 2.057 128 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 128 K C 2.195 178.794 176.600 -0.002 0.000 1.050 128 K CA 1.015 57.293 56.287 -0.015 0.000 0.935 128 K CB -0.114 32.372 32.500 -0.023 0.000 0.715 128 K HN 0.128 nan 8.250 nan 0.000 0.439 129 A N 0.814 123.624 122.820 -0.017 0.000 1.873 129 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 129 A C 2.070 179.714 177.584 0.099 0.000 1.186 129 A CA 1.233 53.282 52.037 0.019 0.000 0.616 129 A CB -0.755 18.237 19.000 -0.014 0.000 0.823 129 A HN 0.366 nan 8.150 nan 0.000 0.442 130 Y N 0.728 120.985 120.300 -0.071 0.000 2.181 130 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 130 Y C 2.476 178.422 175.900 0.076 0.000 1.146 130 Y CA 1.919 60.039 58.100 0.033 0.000 1.164 130 Y CB -0.419 38.039 38.460 -0.005 0.000 0.982 130 Y HN 0.275 nan 8.280 nan 0.000 0.515 131 R N -1.094 119.396 120.500 -0.018 0.000 2.096 131 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 131 R C 2.152 178.390 176.300 -0.103 0.000 1.127 131 R CA 1.918 57.953 56.100 -0.109 0.000 0.968 131 R CB -0.609 29.672 30.300 -0.033 0.000 0.861 131 R HN 0.287 nan 8.270 nan 0.000 0.440 132 T N 0.326 114.860 114.554 -0.032 0.000 2.746 132 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 132 T C 1.423 176.109 174.700 -0.023 0.000 1.039 132 T CA 1.452 63.541 62.100 -0.019 0.000 1.142 132 T CB -0.430 68.449 68.868 0.017 0.000 0.866 132 T HN 0.319 nan 8.240 nan 0.000 0.444 133 Y N 2.045 122.275 120.300 -0.117 0.000 2.097 133 Y HA -0.123 4.427 4.550 -0.000 0.000 0.282 133 Y C 2.004 177.781 175.900 -0.205 0.000 1.152 133 Y CA 1.166 59.191 58.100 -0.127 0.000 1.136 133 Y CB -0.685 37.717 38.460 -0.097 0.000 0.975 133 Y HN 0.118 nan 8.280 nan 0.000 0.498 134 L N 0.213 121.161 121.223 -0.459 0.000 2.079 134 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 134 L C 2.597 179.256 176.870 -0.353 0.000 1.081 134 L CA 1.965 56.489 54.840 -0.527 0.000 0.752 134 L CB -0.673 41.103 42.059 -0.473 0.000 0.896 134 L HN 0.352 nan 8.230 nan 0.000 0.433 135 E N 0.672 120.725 120.200 -0.244 0.000 2.051 135 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 135 E C 2.372 178.874 176.600 -0.163 0.000 0.991 135 E CA 1.061 57.364 56.400 -0.163 0.000 0.799 135 E CB -0.021 29.614 29.700 -0.109 0.000 0.748 135 E HN 0.440 nan 8.360 nan 0.000 0.449 136 L N 0.742 121.856 121.223 -0.182 0.000 2.046 136 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 136 L C 2.519 179.274 176.870 -0.191 0.000 1.077 136 L CA 0.554 55.303 54.840 -0.152 0.000 0.747 136 L CB -0.412 41.577 42.059 -0.118 0.000 0.896 136 L HN 0.298 nan 8.230 nan 0.000 0.432 137 I N 0.139 120.515 120.570 -0.323 0.000 2.286 137 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 137 I C 2.448 178.459 176.117 -0.177 0.000 1.115 137 I CA 1.543 62.667 61.300 -0.293 0.000 1.392 137 I CB -0.975 36.751 38.000 -0.456 0.000 1.065 137 I HN 0.380 nan 8.210 nan 0.000 0.418 138 E N 0.103 120.200 120.200 -0.171 0.000 2.110 138 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 138 E C 2.097 178.648 176.600 -0.081 0.000 0.988 138 E CA 1.381 57.714 56.400 -0.111 0.000 0.804 138 E CB -0.146 29.491 29.700 -0.105 0.000 0.745 138 E HN 0.247 nan 8.360 nan 0.000 0.458 139 S N -0.941 114.709 115.700 -0.085 0.000 2.603 139 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 139 S C 1.329 175.899 174.600 -0.050 0.000 0.972 139 S CA 0.831 58.995 58.200 -0.060 0.000 0.935 139 S CB -0.147 63.019 63.200 -0.057 0.000 0.769 139 S HN 0.476 nan 8.310 nan 0.000 0.536 140 G N -0.055 108.711 108.800 -0.057 0.000 2.157 140 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.239 140 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.239 140 G C 0.056 174.935 174.900 -0.036 0.000 0.982 140 G CA 0.064 45.140 45.100 -0.040 0.000 0.650 140 G HN 0.535 nan 8.290 nan 0.000 0.527 141 V N 2.260 122.145 119.914 -0.048 0.000 2.521 141 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 141 V C -1.141 174.938 176.094 -0.024 0.000 1.034 141 V CA -0.873 61.407 62.300 -0.033 0.000 1.045 141 V CB 0.971 32.770 31.823 -0.039 0.000 0.974 141 V HN 0.173 nan 8.190 nan 0.000 0.480 142 P HA 0.103 nan 4.420 nan 0.000 0.264 142 P C 0.715 178.044 177.300 0.049 0.000 1.183 142 P CA 0.099 63.212 63.100 0.022 0.000 0.763 142 P CB 0.445 32.161 31.700 0.027 0.000 0.807 143 R N 2.640 123.185 120.500 0.076 0.000 2.103 143 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 143 R C 2.018 178.426 176.300 0.179 0.000 1.142 143 R CA 1.997 58.193 56.100 0.161 0.000 0.960 143 R CB -0.422 29.992 30.300 0.190 0.000 0.858 143 R HN 0.676 nan 8.270 nan 0.000 0.439 144 E N 0.331 120.600 120.200 0.114 0.000 2.265 144 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 144 E C 1.507 178.161 176.600 0.090 0.000 0.996 144 E CA 1.348 57.804 56.400 0.093 0.000 0.832 144 E CB -0.010 29.727 29.700 0.062 0.000 0.756 144 E HN 0.156 nan 8.360 nan 0.000 0.491 145 V N 1.088 121.056 119.914 0.089 0.000 2.581 145 V HA 0.042 4.162 4.120 -0.000 0.000 0.240 145 V C 2.480 178.639 176.094 0.109 0.000 1.054 145 V CA 1.136 63.481 62.300 0.076 0.000 1.076 145 V CB -0.168 31.684 31.823 0.049 0.000 0.748 145 V HN 0.437 nan 8.190 nan 0.000 0.474 146 A N 1.764 124.666 122.820 0.136 0.000 1.940 146 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 146 A C 2.284 180.107 177.584 0.397 0.000 1.176 146 A CA 2.047 54.203 52.037 0.198 0.000 0.631 146 A CB -0.571 18.463 19.000 0.056 0.000 0.814 146 A HN 0.686 nan 8.150 nan 0.000 0.446 147 R N 0.778 121.510 120.500 0.386 0.000 2.237 147 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 147 R C 1.757 178.116 176.300 0.099 0.000 1.080 147 R CA 1.381 57.593 56.100 0.187 0.000 0.995 147 R CB -1.026 29.350 30.300 0.127 0.000 0.875 147 R HN 0.686 nan 8.270 nan 0.000 0.462 148 I N -0.218 120.417 120.570 0.109 0.000 2.916 148 I HA -0.092 4.078 4.170 -0.000 0.000 0.267 148 I C 1.709 177.867 176.117 0.068 0.000 1.263 148 I CA 0.791 62.133 61.300 0.070 0.000 1.471 148 I CB -0.004 38.031 38.000 0.058 0.000 1.089 148 I HN 0.084 nan 8.210 nan 0.000 0.468 149 V N -0.854 119.116 119.914 0.093 0.000 3.608 149 V HA 0.264 4.384 4.120 -0.000 0.000 0.269 149 V C 1.036 177.180 176.094 0.082 0.000 1.245 149 V CA -0.096 62.253 62.300 0.082 0.000 1.138 149 V CB -0.930 30.951 31.823 0.097 0.000 0.841 149 V HN 0.288 nan 8.190 nan 0.000 0.451 150 L N 3.169 124.443 121.223 0.084 0.000 2.416 150 L HA 0.374 4.713 4.340 -0.000 0.000 0.272 150 L C -1.576 175.370 176.870 0.127 0.000 1.161 150 L CA -1.542 53.372 54.840 0.123 0.000 0.845 150 L CB 0.483 42.603 42.059 0.101 0.000 1.119 150 L HN 0.176 nan 8.230 nan 0.000 0.464 151 P HA 0.077 nan 4.420 nan 0.000 0.274 151 P C 0.614 178.014 177.300 0.168 0.000 1.237 151 P CA -0.450 62.725 63.100 0.126 0.000 0.793 151 P CB 1.033 32.782 31.700 0.081 0.000 0.977 152 L N 0.751 122.050 121.223 0.128 0.000 2.456 152 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 152 L C 1.782 178.829 176.870 0.295 0.000 1.148 152 L CA 0.953 55.891 54.840 0.164 0.000 0.825 152 L CB -0.961 41.179 42.059 0.135 0.000 0.937 152 L HN 0.486 nan 8.230 nan 0.000 0.450 153 N N 0.228 119.115 118.700 0.312 0.000 2.383 153 N HA -0.023 4.717 4.740 -0.000 0.000 0.192 153 N C 0.419 176.053 175.510 0.206 0.000 1.141 153 N CA -0.213 53.073 53.050 0.393 0.000 0.851 153 N CB -0.174 38.544 38.487 0.385 0.000 0.976 153 N HN 0.172 nan 8.380 nan 0.000 0.465 154 L N 1.224 122.543 121.223 0.160 0.000 2.453 154 L HA 0.194 4.533 4.340 -0.000 0.000 0.272 154 L C -0.624 176.106 176.870 -0.234 0.000 1.182 154 L CA -0.402 54.342 54.840 -0.160 0.000 0.858 154 L CB -0.048 41.944 42.059 -0.112 0.000 1.120 154 L HN 0.052 nan 8.230 nan 0.000 0.474 155 Y N 3.814 123.952 120.300 -0.271 0.000 2.335 155 Y HA 0.363 4.913 4.550 -0.000 0.000 0.331 155 Y C 0.913 176.682 175.900 -0.219 0.000 1.094 155 Y CA 0.438 58.411 58.100 -0.211 0.000 1.253 155 Y CB 1.253 39.594 38.460 -0.198 0.000 1.203 155 Y HN 0.728 nan 8.280 nan 0.000 0.508 156 T N 4.019 118.549 114.554 -0.040 0.000 2.910 156 T HA 0.689 5.039 4.350 -0.000 0.000 0.287 156 T C -0.773 173.918 174.700 -0.016 0.000 1.050 156 T CA -0.821 61.250 62.100 -0.048 0.000 1.011 156 T CB 0.907 69.723 68.868 -0.087 0.000 1.195 156 T HN 0.663 nan 8.240 nan 0.000 0.540 157 R N 0.759 121.290 120.500 0.051 0.000 2.725 157 R HA 0.712 5.052 4.340 -0.000 0.000 0.277 157 R C -1.467 175.013 176.300 0.299 0.000 0.987 157 R CA -0.725 55.407 56.100 0.053 0.000 0.901 157 R CB 1.855 32.217 30.300 0.102 0.000 1.207 157 R HN 0.666 nan 8.270 nan 0.000 0.463 158 F N -0.890 119.168 119.950 0.180 0.000 2.693 158 F HA 0.577 5.104 4.527 -0.000 0.000 0.309 158 F C -1.687 174.379 175.800 0.444 0.000 1.129 158 F CA -1.321 56.853 58.000 0.291 0.000 0.948 158 F CB 0.900 40.075 39.000 0.291 0.000 1.315 158 F HN 0.155 nan 8.300 nan 0.000 0.447 159 F N 2.070 122.207 119.950 0.311 0.000 2.399 159 F HA 0.490 5.017 4.527 -0.000 0.000 0.334 159 F C -0.992 175.019 175.800 0.351 0.000 1.097 159 F CA -0.953 57.176 58.000 0.214 0.000 1.076 159 F CB 1.641 40.705 39.000 0.107 0.000 1.162 159 F HN 0.674 nan 8.300 nan 0.000 0.495 160 W N 4.113 125.485 121.300 0.121 0.000 2.587 160 W HA 0.504 5.164 4.660 -0.000 0.000 0.324 160 W C -1.302 175.206 176.519 -0.019 0.000 1.008 160 W CA -1.039 56.286 57.345 -0.032 0.000 1.265 160 W CB 1.620 31.090 29.460 0.016 0.000 1.328 160 W HN 0.301 nan 8.180 nan 0.000 0.432 161 T N 5.434 119.863 114.554 -0.208 0.000 2.771 161 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 161 T C -1.272 173.116 174.700 -0.521 0.000 0.982 161 T CA -0.413 61.514 62.100 -0.288 0.000 0.978 161 T CB 1.314 70.100 68.868 -0.136 0.000 0.930 161 T HN 0.323 nan 8.240 nan 0.000 0.447 162 V N 4.475 124.055 119.914 -0.556 0.000 2.932 162 V HA 0.607 4.726 4.120 -0.000 0.000 0.307 162 V C -1.285 174.647 176.094 -0.269 0.000 1.147 162 V CA -1.095 60.868 62.300 -0.562 0.000 0.951 162 V CB 2.361 33.481 31.823 -1.172 0.000 1.031 162 V HN 1.007 nan 8.190 nan 0.000 0.426 163 N N 5.117 123.714 118.700 -0.172 0.000 2.434 163 N HA 0.579 5.319 4.740 -0.000 0.000 0.266 163 N C 0.934 176.423 175.510 -0.035 0.000 1.223 163 N CA 0.117 53.130 53.050 -0.063 0.000 0.972 163 N CB 1.441 39.887 38.487 -0.069 0.000 1.207 163 N HN 0.806 nan 8.380 nan 0.000 0.525 164 A N 0.166 123.033 122.820 0.078 0.000 1.933 164 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 164 A C 2.199 179.728 177.584 -0.090 0.000 1.175 164 A CA 1.523 53.576 52.037 0.027 0.000 0.628 164 A CB -0.819 18.377 19.000 0.327 0.000 0.814 164 A HN 0.801 nan 8.150 nan 0.000 0.444 165 R N -0.597 119.923 120.500 0.033 0.000 2.073 165 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 165 R C 2.464 178.751 176.300 -0.023 0.000 1.134 165 R CA 1.813 57.931 56.100 0.030 0.000 0.952 165 R CB -0.387 29.979 30.300 0.110 0.000 0.850 165 R HN 0.476 nan 8.270 nan 0.000 0.433 166 S N 0.414 116.102 115.700 -0.018 0.000 2.383 166 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 166 S C 1.920 176.523 174.600 0.004 0.000 1.026 166 S CA 0.950 59.166 58.200 0.028 0.000 0.981 166 S CB -0.214 63.004 63.200 0.030 0.000 0.818 166 S HN 0.453 nan 8.310 nan 0.000 0.472 167 L N 0.562 121.682 121.223 -0.172 0.000 2.046 167 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 167 L C 2.420 179.150 176.870 -0.234 0.000 1.077 167 L CA 1.501 56.180 54.840 -0.268 0.000 0.747 167 L CB -0.275 41.420 42.059 -0.607 0.000 0.896 167 L HN 0.405 nan 8.230 nan 0.000 0.432 168 M N -0.527 118.839 119.600 -0.391 0.000 2.159 168 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 168 M C 1.942 178.209 176.300 -0.055 0.000 1.063 168 M CA 1.905 56.890 55.300 -0.525 0.000 1.110 168 M CB -0.565 31.539 32.600 -0.827 0.000 1.374 168 M HN 0.363 nan 8.290 nan 0.000 0.411 169 N N 0.711 119.447 118.700 0.060 0.000 2.142 169 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 169 N C 1.507 177.162 175.510 0.242 0.000 1.023 169 N CA 1.281 54.443 53.050 0.186 0.000 0.852 169 N CB -0.249 38.358 38.487 0.201 0.000 0.998 169 N HN 0.271 nan 8.380 nan 0.000 0.424 170 F N 0.880 120.862 119.950 0.054 0.000 2.126 170 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 170 F C 1.783 177.551 175.800 -0.054 0.000 1.096 170 F CA 1.283 59.210 58.000 -0.121 0.000 1.255 170 F CB -0.238 38.624 39.000 -0.230 0.000 0.997 170 F HN 0.065 nan 8.300 nan 0.000 0.479 171 L N 0.058 121.353 121.223 0.120 0.000 2.093 171 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 171 L C 2.244 179.276 176.870 0.269 0.000 1.085 171 L CA 1.030 55.955 54.840 0.141 0.000 0.755 171 L CB -0.908 41.330 42.059 0.298 0.000 0.904 171 L HN 0.170 nan 8.230 nan 0.000 0.435 172 N N 0.316 119.232 118.700 0.360 0.000 2.149 172 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 172 N C 1.876 177.444 175.510 0.097 0.000 1.019 172 N CA 1.358 54.588 53.050 0.299 0.000 0.857 172 N CB -0.137 38.501 38.487 0.252 0.000 0.997 172 N HN 0.332 nan 8.380 nan 0.000 0.426 173 L N -0.043 121.200 121.223 0.034 0.000 2.202 173 L HA 0.088 4.427 4.340 -0.000 0.000 0.205 173 L C 1.948 178.744 176.870 -0.124 0.000 1.083 173 L CA 0.550 55.374 54.840 -0.028 0.000 0.790 173 L CB -0.016 42.063 42.059 0.034 0.000 0.942 173 L HN -0.030 nan 8.230 nan 0.000 0.452 174 R N 0.516 120.820 120.500 -0.327 0.000 2.206 174 R HA 0.255 4.595 4.340 -0.000 0.000 0.198 174 R C 1.027 177.181 176.300 -0.243 0.000 0.986 174 R CA 0.586 56.428 56.100 -0.429 0.000 1.029 174 R CB -0.254 29.431 30.300 -1.025 0.000 0.966 174 R HN 0.108 nan 8.270 nan 0.000 0.487 175 A N 1.996 124.748 122.820 -0.115 0.000 3.168 175 A HA 0.267 4.587 4.320 -0.000 0.000 0.260 175 A C -0.962 176.706 177.584 0.140 0.000 1.598 175 A CA -0.187 51.870 52.037 0.033 0.000 1.285 175 A CB -0.526 18.546 19.000 0.119 0.000 1.149 175 A HN 0.107 nan 8.150 nan 0.000 0.630 176 D N -1.012 119.425 120.400 0.061 0.000 2.736 176 D HA 0.310 4.950 4.640 -0.000 0.000 0.223 176 D C 1.178 177.513 176.300 0.059 0.000 1.231 176 D CA 0.237 54.286 54.000 0.082 0.000 0.818 176 D CB 1.480 42.328 40.800 0.080 0.000 1.587 176 D HN 0.087 nan 8.370 nan 0.000 0.463 177 S N 1.423 117.139 115.700 0.027 0.000 2.469 177 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 177 S C 1.227 175.760 174.600 -0.111 0.000 0.998 177 S CA 1.096 59.268 58.200 -0.047 0.000 0.957 177 S CB -0.491 62.636 63.200 -0.121 0.000 0.764 177 S HN 0.615 nan 8.310 nan 0.000 0.514 178 H N 1.790 120.873 119.070 0.022 0.000 2.502 178 H HA 0.525 5.081 4.556 -0.000 0.000 0.283 178 H C 1.302 176.648 175.328 0.029 0.000 1.015 178 H CA 0.557 56.618 56.048 0.022 0.000 1.298 178 H CB -0.264 29.498 29.762 0.001 0.000 1.411 178 H HN 0.616 nan 8.280 nan 0.000 0.556 179 A N 0.700 123.587 122.820 0.112 0.000 2.332 179 A HA 0.129 4.449 4.320 -0.000 0.000 0.258 179 A C 0.255 177.893 177.584 0.090 0.000 1.087 179 A CA -0.523 51.553 52.037 0.064 0.000 0.802 179 A CB 0.248 19.241 19.000 -0.011 0.000 1.042 179 A HN 0.431 nan 8.150 nan 0.000 0.489 180 Q N 0.026 119.889 119.800 0.105 0.000 2.361 180 Q HA -0.003 4.337 4.340 -0.000 0.000 0.276 180 Q C 0.625 176.747 176.000 0.203 0.000 1.022 180 Q CA 0.078 55.988 55.803 0.179 0.000 0.898 180 Q CB 0.309 29.174 28.738 0.211 0.000 1.246 180 Q HN 0.806 nan 8.270 nan 0.000 0.410 181 W N 4.040 125.405 121.300 0.108 0.000 2.304 181 W HA -0.283 4.377 4.660 -0.000 0.000 0.315 181 W C 1.226 177.810 176.519 0.108 0.000 1.233 181 W CA 2.106 59.513 57.345 0.102 0.000 1.261 181 W CB 0.145 29.680 29.460 0.125 0.000 1.150 181 W HN 0.839 nan 8.180 nan 0.000 0.494 182 E N 0.118 120.442 120.200 0.207 0.000 2.058 182 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 182 E C 2.158 178.715 176.600 -0.071 0.000 0.997 182 E CA 2.057 58.442 56.400 -0.025 0.000 0.801 182 E CB -0.823 29.006 29.700 0.215 0.000 0.746 182 E HN 0.459 nan 8.360 nan 0.000 0.450 183 I N 0.374 120.943 120.570 -0.002 0.000 2.546 183 I HA -0.264 3.906 4.170 -0.000 0.000 0.255 183 I C 1.858 177.905 176.117 -0.116 0.000 1.163 183 I CA 0.866 62.154 61.300 -0.020 0.000 1.457 183 I CB 0.057 38.002 38.000 -0.092 0.000 1.092 183 I HN 0.143 nan 8.210 nan 0.000 0.434 184 Q N 0.045 119.738 119.800 -0.179 0.000 2.096 184 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 184 Q C 2.111 177.954 176.000 -0.262 0.000 0.982 184 Q CA 1.399 57.078 55.803 -0.207 0.000 0.850 184 Q CB -0.082 28.538 28.738 -0.197 0.000 0.901 184 Q HN 0.523 nan 8.270 nan 0.000 0.422 185 Q N -0.437 119.100 119.800 -0.439 0.000 2.124 185 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 185 Q C 1.767 177.573 176.000 -0.324 0.000 0.977 185 Q CA 1.501 57.021 55.803 -0.471 0.000 0.850 185 Q CB -0.432 27.861 28.738 -0.742 0.000 0.901 185 Q HN 0.547 nan 8.270 nan 0.000 0.429 186 Y N 0.628 120.812 120.300 -0.193 0.000 2.263 186 Y HA -0.105 4.444 4.550 -0.000 0.000 0.292 186 Y C 2.436 178.284 175.900 -0.087 0.000 1.130 186 Y CA 1.022 59.079 58.100 -0.073 0.000 1.179 186 Y CB -0.414 38.078 38.460 0.054 0.000 0.998 186 Y HN 0.133 nan 8.280 nan 0.000 0.532 187 A N -0.017 122.800 122.820 -0.005 0.000 1.933 187 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 187 A C 2.186 179.781 177.584 0.018 0.000 1.175 187 A CA 1.377 53.415 52.037 0.002 0.000 0.628 187 A CB -1.013 17.880 19.000 -0.179 0.000 0.814 187 A HN 0.487 nan 8.150 nan 0.000 0.444 188 L N -0.964 120.239 121.223 -0.033 0.000 2.083 188 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 188 L C 3.074 179.933 176.870 -0.018 0.000 1.083 188 L CA 1.057 55.884 54.840 -0.021 0.000 0.752 188 L CB -0.483 41.542 42.059 -0.057 0.000 0.899 188 L HN 0.457 nan 8.230 nan 0.000 0.433 189 A N 0.015 122.815 122.820 -0.033 0.000 1.897 189 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 189 A C 2.153 179.741 177.584 0.006 0.000 1.181 189 A CA 1.052 53.079 52.037 -0.017 0.000 0.620 189 A CB -0.385 18.600 19.000 -0.026 0.000 0.821 189 A HN 0.244 nan 8.150 nan 0.000 0.443 190 I N 0.136 120.702 120.570 -0.007 0.000 2.226 190 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 190 I C 2.926 179.044 176.117 0.001 0.000 1.100 190 I CA 1.519 62.762 61.300 -0.095 0.000 1.374 190 I CB -1.527 36.402 38.000 -0.118 0.000 1.057 190 I HN 0.370 nan 8.210 nan 0.000 0.413 191 A N 0.742 123.594 122.820 0.053 0.000 1.933 191 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 191 A C 2.541 180.039 177.584 -0.143 0.000 1.175 191 A CA 1.718 53.809 52.037 0.091 0.000 0.628 191 A CB -0.680 18.431 19.000 0.186 0.000 0.814 191 A HN 0.375 nan 8.150 nan 0.000 0.444 192 R N -0.241 120.196 120.500 -0.104 0.000 2.081 192 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 192 R C 1.885 178.119 176.300 -0.109 0.000 1.131 192 R CA 1.871 57.884 56.100 -0.146 0.000 0.960 192 R CB -0.388 29.873 30.300 -0.064 0.000 0.856 192 R HN 0.537 nan 8.270 nan 0.000 0.436 193 I N 0.276 120.852 120.570 0.010 0.000 2.315 193 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 193 I C 2.159 178.340 176.117 0.108 0.000 1.117 193 I CA 0.726 62.084 61.300 0.097 0.000 1.404 193 I CB -0.323 37.837 38.000 0.268 0.000 1.071 193 I HN 0.183 nan 8.210 nan 0.000 0.419 194 F N 2.220 122.075 119.950 -0.159 0.000 2.102 194 F HA -0.245 4.281 4.527 -0.000 0.000 0.298 194 F C 2.474 178.187 175.800 -0.144 0.000 1.105 194 F CA 1.777 59.654 58.000 -0.205 0.000 1.239 194 F CB -0.506 38.353 39.000 -0.234 0.000 0.991 194 F HN -0.104 nan 8.300 nan 0.000 0.474 195 K N 0.050 120.119 120.400 -0.552 0.000 2.057 195 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 195 K C 2.203 178.625 176.600 -0.297 0.000 1.049 195 K CA 1.537 57.390 56.287 -0.724 0.000 0.931 195 K CB -0.337 31.531 32.500 -1.054 0.000 0.714 195 K HN 0.195 nan 8.250 nan 0.000 0.440 196 E N 0.728 120.823 120.200 -0.176 0.000 2.110 196 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 196 E C 1.639 178.211 176.600 -0.046 0.000 0.988 196 E CA 1.129 57.479 56.400 -0.082 0.000 0.804 196 E CB 0.251 29.928 29.700 -0.038 0.000 0.745 196 E HN 0.192 nan 8.360 nan 0.000 0.458 197 K N -0.890 119.526 120.400 0.027 0.000 2.262 197 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 197 K C 0.844 177.449 176.600 0.008 0.000 1.049 197 K CA 0.282 56.606 56.287 0.061 0.000 0.979 197 K CB 0.363 33.009 32.500 0.243 0.000 0.773 197 K HN 0.057 nan 8.250 nan 0.000 0.474 198 C N 2.595 121.878 119.300 -0.028 0.000 3.465 198 C HA 0.226 4.686 4.460 -0.000 0.000 0.193 198 C C -1.434 173.467 174.990 -0.149 0.000 1.515 198 C CA -1.167 57.804 59.018 -0.078 0.000 1.340 198 C CB 0.930 28.700 27.740 0.050 0.000 1.928 198 C HN 0.194 nan 8.230 nan 0.000 0.510 199 P HA -0.147 nan 4.420 nan 0.000 0.215 199 P C 1.258 178.707 177.300 0.248 0.000 1.153 199 P CA 1.763 64.880 63.100 0.029 0.000 0.853 199 P CB 0.136 31.842 31.700 0.010 0.000 0.788 200 W N 0.667 122.008 121.300 0.067 0.000 2.379 200 W HA -0.040 4.620 4.660 -0.000 0.000 0.307 200 W C 2.551 179.144 176.519 0.123 0.000 1.200 200 W CA 1.240 58.648 57.345 0.105 0.000 1.297 200 W CB -2.367 27.167 29.460 0.123 0.000 1.140 200 W HN 0.008 nan 8.180 nan 0.000 0.507 201 T N 0.634 115.396 114.554 0.346 0.000 2.746 201 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 201 T C 1.610 176.381 174.700 0.118 0.000 1.039 201 T CA 1.518 63.759 62.100 0.235 0.000 1.142 201 T CB -0.768 68.257 68.868 0.262 0.000 0.866 201 T HN -0.009 nan 8.240 nan 0.000 0.444 202 F N 2.324 122.151 119.950 -0.205 0.000 2.102 202 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 202 F C 2.367 178.214 175.800 0.078 0.000 1.105 202 F CA 1.274 59.164 58.000 -0.183 0.000 1.239 202 F CB -0.181 38.573 39.000 -0.410 0.000 0.991 202 F HN 0.003 nan 8.300 nan 0.000 0.474 203 E N 0.501 120.765 120.200 0.108 0.000 2.077 203 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 203 E C 2.426 179.032 176.600 0.009 0.000 0.989 203 E CA 1.188 57.603 56.400 0.025 0.000 0.800 203 E CB -0.939 28.843 29.700 0.136 0.000 0.746 203 E HN 0.478 nan 8.360 nan 0.000 0.452 204 A N 0.962 123.864 122.820 0.136 0.000 1.933 204 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 204 A C 2.067 179.777 177.584 0.210 0.000 1.175 204 A CA 1.224 53.403 52.037 0.236 0.000 0.628 204 A CB -0.759 18.415 19.000 0.290 0.000 0.814 204 A HN 0.272 nan 8.150 nan 0.000 0.444 205 F N 0.912 120.834 119.950 -0.047 0.000 2.069 205 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 205 F C 1.885 177.626 175.800 -0.098 0.000 1.113 205 F CA 1.757 59.713 58.000 -0.073 0.000 1.214 205 F CB -0.527 38.416 39.000 -0.095 0.000 0.978 205 F HN 0.142 nan 8.300 nan 0.000 0.474 206 L N 0.071 121.022 121.223 -0.453 0.000 2.131 206 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 206 L C 2.554 179.239 176.870 -0.308 0.000 1.092 206 L CA 1.740 56.269 54.840 -0.518 0.000 0.759 206 L CB -0.750 40.995 42.059 -0.523 0.000 0.903 206 L HN 0.189 nan 8.230 nan 0.000 0.435 207 K N -0.540 119.691 120.400 -0.282 0.000 2.116 207 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 207 K C 1.623 177.901 176.600 -0.536 0.000 1.052 207 K CA 1.263 57.294 56.287 -0.427 0.000 0.952 207 K CB 0.154 32.327 32.500 -0.546 0.000 0.729 207 K HN 0.232 nan 8.250 nan 0.000 0.446 208 Y N -2.041 118.207 120.300 -0.087 0.000 2.526 208 Y HA 0.327 4.877 4.550 -0.000 0.000 0.265 208 Y C 1.576 177.435 175.900 -0.068 0.000 1.092 208 Y CA 0.137 58.196 58.100 -0.069 0.000 1.277 208 Y CB 0.955 39.390 38.460 -0.043 0.000 1.228 208 Y HN 0.093 nan 8.280 nan 0.000 0.507 209 A N -1.536 121.318 122.820 0.057 0.000 2.226 209 A HA 0.110 4.430 4.320 -0.000 0.000 0.207 209 A C -0.263 177.258 177.584 -0.104 0.000 1.293 209 A CA -0.201 51.868 52.037 0.053 0.000 0.968 209 A CB -0.449 18.699 19.000 0.246 0.000 1.044 209 A HN 0.258 nan 8.150 nan 0.000 0.493 210 Y N 2.618 122.502 120.300 -0.694 0.000 2.650 210 Y HA 0.193 4.742 4.550 -0.000 0.000 0.331 210 Y C 0.876 176.582 175.900 -0.324 0.000 1.165 210 Y CA 0.351 57.954 58.100 -0.828 0.000 1.473 210 Y CB 0.530 38.278 38.460 -1.188 0.000 1.224 210 Y HN 0.176 nan 8.280 nan 0.000 0.533 211 K N 4.214 124.284 120.400 -0.550 0.000 2.367 211 K HA 0.222 4.541 4.320 -0.000 0.000 0.194 211 K C 1.087 177.285 176.600 -0.669 0.000 1.027 211 K CA 0.353 56.359 56.287 -0.470 0.000 1.075 211 K CB 0.448 32.824 32.500 -0.206 0.000 0.845 211 K HN 0.802 nan 8.250 nan 0.000 0.529 212 G N 1.529 109.532 108.800 -1.329 0.000 2.535 212 G HA2 0.003 3.963 3.960 -0.000 0.000 0.282 212 G HA3 0.003 3.963 3.960 -0.000 0.000 0.282 212 G C 0.101 174.600 174.900 -0.668 0.000 1.350 212 G CA -0.119 44.462 45.100 -0.864 0.000 1.039 212 G HN 0.187 nan 8.290 nan 0.000 0.509 213 D N -1.981 118.347 120.400 -0.120 0.000 2.626 213 D HA -0.083 4.556 4.640 -0.000 0.000 0.274 213 D C 2.353 178.752 176.300 0.166 0.000 1.045 213 D CA 0.618 54.630 54.000 0.021 0.000 0.925 213 D CB -0.447 40.356 40.800 0.006 0.000 1.260 213 D HN 0.488 nan 8.370 nan 0.000 0.490 214 I N -0.552 120.133 120.570 0.193 0.000 2.286 214 I HA -0.105 4.064 4.170 -0.000 0.000 0.248 214 I C 2.080 178.287 176.117 0.149 0.000 1.115 214 I CA 0.975 62.367 61.300 0.152 0.000 1.392 214 I CB -0.544 37.524 38.000 0.114 0.000 1.065 214 I HN -0.152 nan 8.210 nan 0.000 0.418 215 L N 0.676 122.006 121.223 0.178 0.000 2.549 215 L HA -0.035 4.305 4.340 -0.000 0.000 0.229 215 L C 2.161 179.035 176.870 0.008 0.000 1.158 215 L CA 1.060 55.892 54.840 -0.012 0.000 0.842 215 L CB -0.464 41.332 42.059 -0.440 0.000 0.952 215 L HN 0.293 nan 8.230 nan 0.000 0.452 216 K N -0.948 119.520 120.400 0.113 0.000 2.353 216 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 216 K C 1.440 178.069 176.600 0.050 0.000 1.031 216 K CA 0.083 56.408 56.287 0.063 0.000 1.079 216 K CB 0.526 33.077 32.500 0.086 0.000 0.857 216 K HN 0.130 nan 8.250 nan 0.000 0.535 217 E N 0.089 120.327 120.200 0.064 0.000 2.244 217 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 217 E C 0.212 176.840 176.600 0.048 0.000 0.939 217 E CA 0.430 56.859 56.400 0.049 0.000 0.884 217 E CB 0.631 30.361 29.700 0.051 0.000 0.850 217 E HN -0.102 nan 8.360 nan 0.000 0.481 218 V N 2.671 122.619 119.914 0.057 0.000 2.427 218 V HA 0.181 4.300 4.120 -0.000 0.000 0.286 218 V C 0.166 176.296 176.094 0.060 0.000 1.034 218 V CA -0.734 61.598 62.300 0.054 0.000 0.893 218 V CB 1.598 33.453 31.823 0.054 0.000 0.982 218 V HN 0.040 nan 8.190 nan 0.000 0.452 219 Q N 3.732 123.563 119.800 0.051 0.000 2.394 219 Q HA 0.477 4.817 4.340 -0.000 0.000 0.248 219 Q C 0.075 176.104 176.000 0.049 0.000 0.992 219 Q CA 0.763 56.599 55.803 0.056 0.000 0.888 219 Q CB 1.123 29.886 28.738 0.041 0.000 1.257 219 Q HN 1.266 nan 8.270 nan 0.000 0.462 220 V N 0.000 119.946 119.914 0.053 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 220 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556