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 1dgl_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELN SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYSGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSI ADANSLHFSF HQFSQNPKDL ILQGDAFTDS DATA SEQUENCE DGNLELTKVS SSGDPQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDREPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 D N 1.197 121.600 120.400 0.006 0.000 2.264 2 D HA 0.505 5.146 4.640 0.003 0.000 0.249 2 D C -0.296 176.023 176.300 0.032 0.000 1.070 2 D CA 0.385 54.385 54.000 -0.000 0.000 0.912 2 D CB 1.313 42.080 40.800 -0.056 0.000 1.193 2 D HN 0.372 nan 8.370 nan 0.000 0.427 3 T N 2.545 117.125 114.554 0.045 0.000 3.005 3 T HA 0.268 4.620 4.350 0.003 0.000 0.323 3 T C 0.502 175.246 174.700 0.073 0.000 1.131 3 T CA -0.609 61.534 62.100 0.071 0.000 0.977 3 T CB -0.004 68.905 68.868 0.068 0.000 1.055 3 T HN 0.111 nan 8.240 nan 0.000 0.562 4 I N 2.946 123.573 120.570 0.095 0.000 2.577 4 I HA 0.499 4.671 4.170 0.003 0.000 0.300 4 I C 0.167 176.374 176.117 0.150 0.000 0.990 4 I CA -1.078 60.261 61.300 0.065 0.000 1.283 4 I CB 1.432 39.350 38.000 -0.137 0.000 1.411 4 I HN 0.211 nan 8.210 nan 0.000 0.515 5 V N 3.986 123.977 119.914 0.128 0.000 2.610 5 V HA 0.756 4.878 4.120 0.003 0.000 0.298 5 V C -0.143 176.043 176.094 0.154 0.000 1.067 5 V CA -0.470 61.918 62.300 0.148 0.000 0.894 5 V CB 1.608 33.507 31.823 0.126 0.000 1.015 5 V HN 0.995 nan 8.190 nan 0.000 0.432 6 A N 4.288 127.216 122.820 0.180 0.000 2.530 6 A HA 1.011 5.333 4.320 0.003 0.000 0.288 6 A C -1.479 176.236 177.584 0.219 0.000 1.172 6 A CA -0.749 51.397 52.037 0.182 0.000 0.733 6 A CB 2.375 21.451 19.000 0.126 0.000 1.320 6 A HN 0.732 nan 8.150 nan 0.000 0.419 7 V N 1.494 121.558 119.914 0.249 0.000 2.525 7 V HA 0.455 4.577 4.120 0.003 0.000 0.299 7 V C -0.645 175.538 176.094 0.149 0.000 1.034 7 V CA -0.414 62.020 62.300 0.223 0.000 0.863 7 V CB 1.439 33.450 31.823 0.313 0.000 0.999 7 V HN 1.031 nan 8.190 nan 0.000 0.423 8 E N 5.056 125.297 120.200 0.069 0.000 2.227 8 E HA 0.769 5.120 4.350 0.003 0.000 0.268 8 E C -1.576 174.953 176.600 -0.119 0.000 0.907 8 E CA -1.056 55.342 56.400 -0.002 0.000 0.786 8 E CB 2.492 32.205 29.700 0.022 0.000 1.191 8 E HN 0.364 nan 8.360 nan 0.000 0.411 9 L N 2.607 123.709 121.223 -0.201 0.000 2.387 9 L HA 0.295 4.636 4.340 0.003 0.000 0.259 9 L C -0.545 176.274 176.870 -0.084 0.000 1.050 9 L CA -0.123 54.468 54.840 -0.414 0.000 0.922 9 L CB 0.527 42.113 42.059 -0.789 0.000 1.280 9 L HN 0.625 nan 8.230 nan 0.000 0.449 10 N N -0.224 118.414 118.700 -0.103 0.000 2.401 10 N HA 0.090 4.831 4.740 0.003 0.000 0.255 10 N C 1.073 176.667 175.510 0.139 0.000 1.110 10 N CA 0.114 53.106 53.050 -0.096 0.000 0.949 10 N CB 0.833 38.990 38.487 -0.551 0.000 1.110 10 N HN 0.577 nan 8.380 nan 0.000 0.490 11 S N 2.904 118.755 115.700 0.252 0.000 2.458 11 S HA -0.042 4.429 4.470 0.003 0.000 0.223 11 S C 0.121 174.834 174.600 0.188 0.000 1.019 11 S CA 0.171 58.491 58.200 0.200 0.000 0.937 11 S CB -0.023 63.287 63.200 0.183 0.000 0.788 11 S HN 0.618 nan 8.310 nan 0.000 0.511 12 Y N 3.344 123.686 120.300 0.071 0.000 2.328 12 Y HA 0.563 5.115 4.550 0.003 0.000 0.337 12 Y C -3.241 172.723 175.900 0.107 0.000 0.966 12 Y CA -2.848 55.286 58.100 0.057 0.000 1.136 12 Y CB 1.504 39.993 38.460 0.048 0.000 1.170 12 Y HN -0.018 nan 8.280 nan 0.000 0.470 13 P HA 0.213 nan 4.420 nan 0.000 0.276 13 P C -1.484 175.534 177.300 -0.471 0.000 1.253 13 P CA 0.055 62.952 63.100 -0.337 0.000 0.766 13 P CB 0.400 31.895 31.700 -0.342 0.000 0.845 14 N N 0.932 119.537 118.700 -0.158 0.000 2.904 14 N HA 0.076 4.818 4.740 0.003 0.000 0.257 14 N C 1.121 176.585 175.510 -0.077 0.000 1.363 14 N CA -0.322 52.689 53.050 -0.065 0.000 0.856 14 N CB 0.266 38.801 38.487 0.080 0.000 1.166 14 N HN 0.289 nan 8.380 nan 0.000 0.499 15 T N -2.203 112.274 114.554 -0.130 0.000 2.778 15 T HA -0.269 4.083 4.350 0.003 0.000 0.269 15 T C 1.430 176.078 174.700 -0.088 0.000 1.050 15 T CA 1.585 63.606 62.100 -0.133 0.000 1.137 15 T CB -0.262 68.522 68.868 -0.141 0.000 0.860 15 T HN 0.408 nan 8.240 nan 0.000 0.468 16 D N 2.343 122.710 120.400 -0.056 0.000 2.378 16 D HA -0.080 4.562 4.640 0.003 0.000 0.222 16 D C 1.643 177.925 176.300 -0.031 0.000 0.980 16 D CA 0.758 54.737 54.000 -0.035 0.000 0.907 16 D CB -0.673 40.118 40.800 -0.014 0.000 0.899 16 D HN 0.819 nan 8.370 nan 0.000 0.527 17 I N -6.098 114.452 120.570 -0.033 0.000 4.147 17 I HA 0.631 4.803 4.170 0.003 0.000 0.329 17 I C 1.226 177.314 176.117 -0.048 0.000 1.424 17 I CA -0.103 61.179 61.300 -0.030 0.000 1.127 17 I CB 1.019 39.015 38.000 -0.007 0.000 1.128 17 I HN 0.039 nan 8.210 nan 0.000 0.417 18 G N 0.564 109.322 108.800 -0.069 0.000 2.485 18 G HA2 -0.163 3.798 3.960 0.003 0.000 0.181 18 G HA3 -0.163 3.798 3.960 0.003 0.000 0.181 18 G C -0.438 174.373 174.900 -0.147 0.000 0.999 18 G CA -0.390 44.654 45.100 -0.092 0.000 0.721 18 G HN 0.321 nan 8.290 nan 0.000 0.486 19 D N 2.917 123.225 120.400 -0.153 0.000 2.382 19 D HA 0.417 5.058 4.640 0.003 0.000 0.245 19 D C -1.810 174.240 176.300 -0.416 0.000 1.120 19 D CA -0.667 53.152 54.000 -0.301 0.000 0.890 19 D CB 1.669 42.389 40.800 -0.133 0.000 1.201 19 D HN 0.175 nan 8.370 nan 0.000 0.433 20 P HA 0.041 nan 4.420 nan 0.000 0.274 20 P C -0.070 176.787 177.300 -0.738 0.000 1.256 20 P CA -0.462 62.204 63.100 -0.725 0.000 0.795 20 P CB 0.835 31.945 31.700 -0.985 0.000 1.038 21 N N 1.134 119.411 118.700 -0.705 0.000 3.303 21 N HA 0.088 4.829 4.740 0.003 0.000 0.304 21 N C -1.146 174.192 175.510 -0.285 0.000 1.302 21 N CA -0.205 52.601 53.050 -0.407 0.000 1.213 21 N CB -0.567 37.787 38.487 -0.221 0.000 1.481 21 N HN 0.317 nan 8.380 nan 0.000 0.546 22 Y N -2.657 117.638 120.300 -0.008 0.000 2.717 22 Y HA 0.412 4.963 4.550 0.002 0.000 0.345 22 Y C -3.238 172.773 175.900 0.185 0.000 1.187 22 Y CA -2.477 55.648 58.100 0.042 0.000 1.128 22 Y CB -0.256 38.222 38.460 0.031 0.000 1.360 22 Y HN 0.035 nan 8.280 nan 0.000 0.467 23 P HA 0.185 nan 4.420 nan 0.000 0.265 23 P C -0.765 176.886 177.300 0.584 0.000 1.193 23 P CA 0.889 64.178 63.100 0.315 0.000 0.765 23 P CB 0.194 31.861 31.700 -0.055 0.000 0.823 24 H N 1.881 121.253 119.070 0.505 0.000 3.008 24 H HA 0.544 5.102 4.556 0.003 0.000 0.354 24 H C -1.421 174.118 175.328 0.351 0.000 1.252 24 H CA -1.080 55.243 56.048 0.459 0.000 1.117 24 H CB 1.161 31.138 29.762 0.357 0.000 1.857 24 H HN 0.289 nan 8.280 nan 0.000 0.547 25 I N 1.121 121.834 120.570 0.238 0.000 2.404 25 I HA 0.640 4.811 4.170 0.003 0.000 0.293 25 I C -0.532 175.666 176.117 0.135 0.000 0.992 25 I CA -0.331 60.978 61.300 0.015 0.000 1.149 25 I CB 1.364 39.300 38.000 -0.107 0.000 1.315 25 I HN 0.859 nan 8.210 nan 0.000 0.446 26 G N 7.242 116.107 108.800 0.108 0.000 2.658 26 G HA2 0.634 4.596 3.960 0.003 0.000 0.292 26 G HA3 0.634 4.596 3.960 0.003 0.000 0.292 26 G C -1.416 173.543 174.900 0.098 0.000 1.320 26 G CA -0.666 44.520 45.100 0.143 0.000 0.933 26 G HN 0.534 nan 8.290 nan 0.000 0.476 27 I N 0.878 121.491 120.570 0.071 0.000 2.404 27 I HA 0.308 4.480 4.170 0.003 0.000 0.293 27 I C -1.210 174.903 176.117 -0.006 0.000 0.992 27 I CA -0.751 60.585 61.300 0.060 0.000 1.149 27 I CB 2.136 40.169 38.000 0.055 0.000 1.315 27 I HN 0.229 nan 8.210 nan 0.000 0.446 28 D N 7.340 127.769 120.400 0.048 0.000 2.408 28 D HA 0.454 5.096 4.640 0.003 0.000 0.243 28 D C -0.493 175.838 176.300 0.050 0.000 1.075 28 D CA -0.174 53.845 54.000 0.033 0.000 0.832 28 D CB 2.266 43.160 40.800 0.157 0.000 1.162 28 D HN 0.143 nan 8.370 nan 0.000 0.515 29 I N 2.317 122.863 120.570 -0.039 0.000 2.354 29 I HA 0.155 4.327 4.170 0.003 0.000 0.286 29 I C 0.792 176.907 176.117 -0.003 0.000 1.007 29 I CA -0.584 60.723 61.300 0.013 0.000 1.167 29 I CB 1.143 39.134 38.000 -0.016 0.000 1.320 29 I HN 0.454 nan 8.210 nan 0.000 0.458 30 K N 2.285 122.740 120.400 0.092 0.000 3.104 30 K HA -0.227 4.095 4.320 0.003 0.000 0.285 30 K C 0.179 176.657 176.600 -0.205 0.000 1.136 30 K CA 1.134 57.470 56.287 0.080 0.000 0.842 30 K CB -0.878 31.649 32.500 0.044 0.000 1.217 30 K HN 0.767 nan 8.250 nan 0.000 0.467 31 S N -0.991 114.347 115.700 -0.603 0.000 2.578 31 S HA 0.388 4.859 4.470 0.003 0.000 0.272 31 S C 0.027 173.941 174.600 -1.142 0.000 1.145 31 S CA -0.688 56.867 58.200 -1.076 0.000 0.835 31 S CB 1.332 64.249 63.200 -0.472 0.000 1.104 31 S HN 0.120 nan 8.310 nan 0.000 0.458 32 I N 2.302 122.246 120.570 -1.044 0.000 2.916 32 I HA 0.233 4.404 4.170 0.003 0.000 0.267 32 I C 1.027 177.039 176.117 -0.174 0.000 1.263 32 I CA 0.863 61.938 61.300 -0.376 0.000 1.471 32 I CB -0.279 37.646 38.000 -0.125 0.000 1.089 32 I HN 0.581 nan 8.210 nan 0.000 0.468 33 R N 1.275 121.642 120.500 -0.221 0.000 2.429 33 R HA 0.233 4.574 4.340 0.003 0.000 0.302 33 R C 0.239 176.467 176.300 -0.121 0.000 1.268 33 R CA -0.176 55.844 56.100 -0.133 0.000 1.090 33 R CB -0.042 30.178 30.300 -0.132 0.000 1.102 33 R HN 0.222 nan 8.270 nan 0.000 0.522 34 S N 2.615 118.276 115.700 -0.066 0.000 2.593 34 S HA -0.048 4.424 4.470 0.003 0.000 0.300 34 S C 1.029 175.559 174.600 -0.118 0.000 1.267 34 S CA -0.060 58.102 58.200 -0.064 0.000 1.065 34 S CB 0.665 63.879 63.200 0.025 0.000 0.807 34 S HN 0.414 nan 8.310 nan 0.000 0.499 35 K N 1.331 121.589 120.400 -0.238 0.000 2.504 35 K HA 0.174 4.496 4.320 0.003 0.000 0.195 35 K C 0.472 176.962 176.600 -0.182 0.000 1.036 35 K CA 0.264 56.338 56.287 -0.355 0.000 0.984 35 K CB 0.175 32.069 32.500 -1.011 0.000 0.788 35 K HN 0.511 nan 8.250 nan 0.000 0.488 36 S N -0.923 114.730 115.700 -0.078 0.000 2.578 36 S HA 0.414 4.885 4.470 0.003 0.000 0.285 36 S C -1.148 173.501 174.600 0.081 0.000 1.126 36 S CA -0.478 57.756 58.200 0.058 0.000 0.878 36 S CB 0.663 63.958 63.200 0.157 0.000 1.091 36 S HN 0.221 nan 8.310 nan 0.000 0.450 37 T N 0.803 115.424 114.554 0.111 0.000 2.778 37 T HA 0.972 5.324 4.350 0.003 0.000 0.293 37 T C -0.661 174.149 174.700 0.185 0.000 1.144 37 T CA -0.234 61.967 62.100 0.168 0.000 1.010 37 T CB 1.276 70.247 68.868 0.172 0.000 1.325 37 T HN 1.823 nan 8.240 nan 0.000 0.515 38 A N 0.593 123.564 122.820 0.251 0.000 2.605 38 A HA 0.758 5.080 4.320 0.003 0.000 0.294 38 A C -0.718 177.041 177.584 0.292 0.000 1.062 38 A CA -0.952 51.216 52.037 0.220 0.000 0.682 38 A CB 1.475 20.567 19.000 0.153 0.000 1.278 38 A HN 1.023 nan 8.150 nan 0.000 0.410 39 R N 0.715 121.301 120.500 0.144 0.000 2.401 39 R HA 0.244 4.585 4.340 0.003 0.000 0.299 39 R C -1.213 175.212 176.300 0.207 0.000 1.064 39 R CA -0.098 56.014 56.100 0.020 0.000 1.000 39 R CB 0.437 30.487 30.300 -0.417 0.000 0.973 39 R HN 0.718 nan 8.270 nan 0.000 0.438 40 W N 6.608 127.960 121.300 0.086 0.000 2.361 40 W HA 0.274 4.935 4.660 0.003 0.000 0.314 40 W C -0.906 175.671 176.519 0.095 0.000 1.041 40 W CA -1.431 55.978 57.345 0.108 0.000 1.241 40 W CB 0.798 30.335 29.460 0.129 0.000 1.279 40 W HN 0.514 nan 8.180 nan 0.000 0.436 41 N N 7.460 126.256 118.700 0.160 0.000 3.254 41 N HA -0.019 4.723 4.740 0.003 0.000 0.308 41 N C 0.363 175.698 175.510 -0.291 0.000 1.281 41 N CA -0.020 52.984 53.050 -0.077 0.000 1.212 41 N CB 0.014 38.501 38.487 0.001 0.000 1.478 41 N HN 0.527 nan 8.380 nan 0.000 0.548 42 M N 1.205 120.292 119.600 -0.854 0.000 2.286 42 M HA -0.121 4.360 4.480 0.003 0.000 0.365 42 M C -0.427 175.613 176.300 -0.433 0.000 1.443 42 M CA 0.931 55.623 55.300 -1.014 0.000 0.951 42 M CB 0.228 31.902 32.600 -1.543 0.000 1.961 42 M HN 0.201 nan 8.290 nan 0.000 0.468 43 Q N 4.106 123.719 119.800 -0.311 0.000 2.381 43 Q HA 0.294 4.636 4.340 0.003 0.000 0.263 43 Q C -0.752 175.197 176.000 -0.085 0.000 1.030 43 Q CA -0.501 55.100 55.803 -0.337 0.000 0.772 43 Q CB 1.746 30.062 28.738 -0.704 0.000 1.232 43 Q HN 0.658 nan 8.270 nan 0.000 0.476 44 T N 0.808 115.332 114.554 -0.049 0.000 2.919 44 T HA 0.284 4.635 4.350 0.003 0.000 0.302 44 T C 1.219 175.937 174.700 0.030 0.000 1.031 44 T CA 1.200 63.321 62.100 0.034 0.000 1.127 44 T CB 0.763 69.638 68.868 0.012 0.000 0.952 44 T HN 0.959 nan 8.240 nan 0.000 0.540 45 G N 2.551 111.394 108.800 0.072 0.000 2.225 45 G HA2 -0.215 3.746 3.960 0.003 0.000 0.254 45 G HA3 -0.215 3.746 3.960 0.003 0.000 0.254 45 G C 0.155 175.090 174.900 0.059 0.000 0.988 45 G CA 0.078 45.211 45.100 0.054 0.000 0.625 45 G HN 0.636 nan 8.290 nan 0.000 0.527 46 K N 0.020 120.472 120.400 0.087 0.000 2.166 46 K HA 0.658 4.980 4.320 0.003 0.000 0.245 46 K C -0.091 176.598 176.600 0.149 0.000 0.967 46 K CA -0.813 55.547 56.287 0.122 0.000 0.863 46 K CB 2.618 35.192 32.500 0.124 0.000 1.107 46 K HN -0.002 nan 8.250 nan 0.000 0.436 47 V N 1.588 121.539 119.914 0.063 0.000 2.498 47 V HA 0.350 4.471 4.120 0.003 0.000 0.279 47 V C 0.486 176.409 176.094 -0.285 0.000 1.048 47 V CA -0.180 62.045 62.300 -0.125 0.000 0.967 47 V CB 1.319 33.096 31.823 -0.077 0.000 0.988 47 V HN 0.935 nan 8.190 nan 0.000 0.473 48 G N 2.954 111.245 108.800 -0.849 0.000 2.511 48 G HA2 0.693 4.654 3.960 0.003 0.000 0.318 48 G HA3 0.693 4.654 3.960 0.003 0.000 0.318 48 G C -0.774 173.677 174.900 -0.748 0.000 1.210 48 G CA -0.472 43.975 45.100 -1.089 0.000 0.969 48 G HN 0.597 nan 8.290 nan 0.000 0.484 49 T N -0.210 114.070 114.554 -0.458 0.000 2.841 49 T HA 0.571 4.923 4.350 0.003 0.000 0.283 49 T C -0.725 173.713 174.700 -0.437 0.000 1.000 49 T CA -0.402 61.477 62.100 -0.369 0.000 0.977 49 T CB 1.957 70.628 68.868 -0.327 0.000 0.979 49 T HN 0.354 nan 8.240 nan 0.000 0.446 50 V N 4.123 123.638 119.914 -0.665 0.000 2.487 50 V HA 0.421 4.543 4.120 0.003 0.000 0.298 50 V C -0.731 174.922 176.094 -0.734 0.000 1.028 50 V CA -0.844 61.007 62.300 -0.748 0.000 0.860 50 V CB 1.441 32.527 31.823 -1.229 0.000 0.991 50 V HN 0.850 nan 8.190 nan 0.000 0.427 51 H N 5.004 123.925 119.070 -0.248 0.000 2.492 51 H HA 0.704 5.261 4.556 0.003 0.000 0.345 51 H C -0.798 174.446 175.328 -0.139 0.000 1.136 51 H CA -0.523 55.425 56.048 -0.166 0.000 1.202 51 H CB 2.463 32.157 29.762 -0.114 0.000 1.524 51 H HN 0.463 nan 8.280 nan 0.000 0.506 52 I N 1.515 122.087 120.570 0.003 0.000 2.656 52 I HA 0.246 4.417 4.170 0.003 0.000 0.292 52 I C -0.545 175.549 176.117 -0.038 0.000 1.144 52 I CA -0.403 60.897 61.300 -0.001 0.000 1.038 52 I CB 2.179 40.180 38.000 0.001 0.000 1.244 52 I HN 0.448 nan 8.210 nan 0.000 0.420 53 S N 4.001 119.636 115.700 -0.108 0.000 2.618 53 S HA 0.737 5.209 4.470 0.003 0.000 0.277 53 S C -1.572 172.803 174.600 -0.375 0.000 1.138 53 S CA -0.905 57.130 58.200 -0.275 0.000 0.844 53 S CB 2.599 65.687 63.200 -0.188 0.000 1.127 53 S HN 0.588 nan 8.310 nan 0.000 0.474 54 Y N 1.166 121.040 120.300 -0.709 0.000 2.521 54 Y HA 0.575 5.126 4.550 0.002 0.000 0.332 54 Y C -1.836 173.851 175.900 -0.355 0.000 1.121 54 Y CA -0.492 57.267 58.100 -0.569 0.000 1.037 54 Y CB 1.530 39.480 38.460 -0.851 0.000 1.330 54 Y HN 0.787 nan 8.280 nan 0.000 0.452 55 N N 2.912 121.123 118.700 -0.816 0.000 2.500 55 N HA 0.102 4.844 4.740 0.003 0.000 0.291 55 N C -0.076 175.046 175.510 -0.646 0.000 1.092 55 N CA 0.358 53.131 53.050 -0.461 0.000 0.890 55 N CB 2.015 40.328 38.487 -0.290 0.000 1.466 55 N HN 0.759 nan 8.380 nan 0.000 0.507 56 S N 1.802 117.344 115.700 -0.263 0.000 2.537 56 S HA -0.064 4.408 4.470 0.003 0.000 0.240 56 S C 1.397 175.909 174.600 -0.146 0.000 0.981 56 S CA 0.789 58.914 58.200 -0.126 0.000 0.948 56 S CB -0.045 63.221 63.200 0.110 0.000 0.759 56 S HN 0.298 nan 8.310 nan 0.000 0.531 57 V N 1.436 121.262 119.914 -0.146 0.000 2.436 57 V HA 0.203 4.324 4.120 0.003 0.000 0.240 57 V C 2.989 178.993 176.094 -0.150 0.000 1.040 57 V CA 1.091 63.328 62.300 -0.104 0.000 1.052 57 V CB -1.226 30.558 31.823 -0.065 0.000 0.707 57 V HN 0.574 nan 8.190 nan 0.000 0.469 58 A N -0.883 121.821 122.820 -0.194 0.000 2.076 58 A HA -0.214 4.108 4.320 0.003 0.000 0.220 58 A C 1.484 178.927 177.584 -0.236 0.000 1.160 58 A CA 1.535 53.454 52.037 -0.197 0.000 0.653 58 A CB -0.553 18.320 19.000 -0.211 0.000 0.801 58 A HN 0.601 nan 8.150 nan 0.000 0.455 59 K N -1.952 118.248 120.400 -0.333 0.000 2.960 59 K HA -0.223 4.099 4.320 0.003 0.000 0.259 59 K C 0.237 176.688 176.600 -0.247 0.000 1.025 59 K CA 1.267 57.374 56.287 -0.301 0.000 0.756 59 K CB -1.134 31.279 32.500 -0.146 0.000 1.221 59 K HN 0.723 nan 8.250 nan 0.000 0.483 60 R N 1.013 121.322 120.500 -0.318 0.000 2.494 60 R HA 0.443 4.785 4.340 0.003 0.000 0.305 60 R C -1.064 175.168 176.300 -0.114 0.000 0.959 60 R CA -0.701 55.303 56.100 -0.159 0.000 0.864 60 R CB 1.061 31.281 30.300 -0.133 0.000 1.159 60 R HN 0.134 nan 8.270 nan 0.000 0.446 61 L N 3.524 124.805 121.223 0.097 0.000 2.282 61 L HA 0.450 4.792 4.340 0.003 0.000 0.288 61 L C -0.953 175.987 176.870 0.116 0.000 1.033 61 L CA -0.206 54.750 54.840 0.194 0.000 0.807 61 L CB 1.745 44.013 42.059 0.347 0.000 1.209 61 L HN 0.788 nan 8.230 nan 0.000 0.423 62 S N 2.939 118.673 115.700 0.056 0.000 2.677 62 S HA 0.948 5.419 4.470 0.003 0.000 0.304 62 S C -0.942 173.687 174.600 0.049 0.000 1.108 62 S CA -0.616 57.610 58.200 0.043 0.000 0.944 62 S CB 2.088 65.286 63.200 -0.004 0.000 1.127 62 S HN 0.760 nan 8.310 nan 0.000 0.511 63 A N 0.960 123.803 122.820 0.038 0.000 2.555 63 A HA 0.687 5.008 4.320 0.003 0.000 0.297 63 A C -1.214 176.368 177.584 -0.004 0.000 1.060 63 A CA -0.648 51.398 52.037 0.016 0.000 0.710 63 A CB 0.725 19.742 19.000 0.029 0.000 1.282 63 A HN 0.688 nan 8.150 nan 0.000 0.399 64 V N -0.147 119.754 119.914 -0.023 0.000 3.113 64 V HA 0.921 5.043 4.120 0.003 0.000 0.316 64 V C -0.442 175.593 176.094 -0.098 0.000 1.125 64 V CA -0.929 61.360 62.300 -0.019 0.000 1.026 64 V CB 1.922 33.769 31.823 0.040 0.000 1.080 64 V HN 0.952 nan 8.190 nan 0.000 0.444 65 V N 1.475 121.341 119.914 -0.080 0.000 2.624 65 V HA 0.602 4.723 4.120 0.003 0.000 0.294 65 V C -0.422 175.650 176.094 -0.036 0.000 1.077 65 V CA -0.141 62.073 62.300 -0.144 0.000 0.905 65 V CB 1.836 33.507 31.823 -0.253 0.000 1.025 65 V HN 1.152 nan 8.190 nan 0.000 0.440 66 S N 3.957 119.601 115.700 -0.093 0.000 2.634 66 S HA 0.918 5.389 4.470 0.003 0.000 0.296 66 S C -1.375 173.143 174.600 -0.137 0.000 1.104 66 S CA -0.880 57.323 58.200 0.005 0.000 0.920 66 S CB 2.222 65.451 63.200 0.049 0.000 1.111 66 S HN 0.420 nan 8.310 nan 0.000 0.493 67 Y N 0.028 120.365 120.300 0.062 0.000 2.570 67 Y HA 0.549 5.101 4.550 0.003 0.000 0.345 67 Y C 0.490 176.405 175.900 0.026 0.000 1.014 67 Y CA -0.913 57.207 58.100 0.033 0.000 1.063 67 Y CB 1.857 40.349 38.460 0.053 0.000 1.272 67 Y HN 0.696 nan 8.280 nan 0.000 0.477 68 S N 1.278 117.086 115.700 0.180 0.000 2.525 68 S HA 0.330 4.801 4.470 0.003 0.000 0.285 68 S C 1.015 175.676 174.600 0.102 0.000 1.283 68 S CA 0.843 59.108 58.200 0.107 0.000 1.072 68 S CB 0.095 63.340 63.200 0.076 0.000 0.867 68 S HN 1.116 nan 8.310 nan 0.000 0.492 69 G N 3.649 112.496 108.800 0.079 0.000 3.206 69 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 69 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 69 G C 0.365 175.305 174.900 0.066 0.000 1.350 69 G CA 0.117 45.253 45.100 0.059 0.000 0.836 69 G HN 0.751 nan 8.290 nan 0.000 0.548 70 S N 1.332 117.086 115.700 0.089 0.000 2.585 70 S HA 0.587 5.059 4.470 0.003 0.000 0.273 70 S C 0.722 175.397 174.600 0.126 0.000 1.339 70 S CA 0.268 58.522 58.200 0.090 0.000 1.028 70 S CB 1.528 64.768 63.200 0.067 0.000 0.906 70 S HN 0.737 nan 8.310 nan 0.000 0.528 71 S N 1.820 117.581 115.700 0.103 0.000 2.576 71 S HA 0.248 4.720 4.470 0.003 0.000 0.272 71 S C 0.601 175.292 174.600 0.151 0.000 1.352 71 S CA -0.605 57.657 58.200 0.104 0.000 1.021 71 S CB 0.313 63.557 63.200 0.074 0.000 0.887 71 S HN 0.819 nan 8.310 nan 0.000 0.542 72 S N 0.858 116.630 115.700 0.121 0.000 2.654 72 S HA 0.689 5.161 4.470 0.003 0.000 0.283 72 S C -0.244 174.425 174.600 0.115 0.000 1.180 72 S CA -0.764 57.510 58.200 0.123 0.000 1.021 72 S CB 1.436 64.685 63.200 0.081 0.000 1.018 72 S HN 0.775 nan 8.310 nan 0.000 0.532 73 T N -0.658 113.967 114.554 0.117 0.000 2.841 73 T HA 0.648 5.000 4.350 0.003 0.000 0.285 73 T C -0.101 174.637 174.700 0.064 0.000 0.991 73 T CA -0.392 61.772 62.100 0.107 0.000 0.966 73 T CB 1.125 70.095 68.868 0.170 0.000 0.962 73 T HN 0.996 nan 8.240 nan 0.000 0.438 74 T N 0.303 114.891 114.554 0.056 0.000 2.937 74 T HA 0.827 5.178 4.350 0.003 0.000 0.283 74 T C -0.478 174.255 174.700 0.056 0.000 1.012 74 T CA -0.762 61.363 62.100 0.042 0.000 0.997 74 T CB 1.644 70.533 68.868 0.034 0.000 1.136 74 T HN 1.424 nan 8.240 nan 0.000 0.551 75 V N 0.492 120.440 119.914 0.057 0.000 2.971 75 V HA 0.597 4.718 4.120 0.003 0.000 0.281 75 V C -1.352 174.796 176.094 0.090 0.000 1.470 75 V CA -0.338 62.011 62.300 0.080 0.000 0.966 75 V CB 1.845 33.723 31.823 0.092 0.000 1.156 75 V HN 1.363 nan 8.190 nan 0.000 0.441 76 S N 4.782 120.548 115.700 0.110 0.000 2.732 76 S HA 0.935 5.407 4.470 0.003 0.000 0.293 76 S C -1.670 173.065 174.600 0.225 0.000 1.159 76 S CA -0.679 57.598 58.200 0.128 0.000 0.847 76 S CB 2.171 65.411 63.200 0.067 0.000 1.169 76 S HN 1.309 nan 8.310 nan 0.000 0.501 77 Y N 0.819 121.150 120.300 0.052 0.000 2.314 77 Y HA 0.299 4.851 4.550 0.003 0.000 0.317 77 Y C -2.165 173.768 175.900 0.055 0.000 1.234 77 Y CA -0.783 57.351 58.100 0.056 0.000 1.111 77 Y CB 0.886 39.391 38.460 0.075 0.000 1.283 77 Y HN 0.626 nan 8.280 nan 0.000 0.418 78 D N 4.586 124.709 120.400 -0.461 0.000 2.348 78 D HA 0.496 5.137 4.640 0.003 0.000 0.253 78 D C -0.949 175.140 176.300 -0.352 0.000 1.161 78 D CA 0.529 54.343 54.000 -0.309 0.000 0.876 78 D CB 1.678 42.316 40.800 -0.269 0.000 1.160 78 D HN 0.401 nan 8.370 nan 0.000 0.459 79 V N 1.812 121.703 119.914 -0.038 0.000 3.147 79 V HA 0.326 4.447 4.120 0.003 0.000 0.299 79 V C -1.932 174.262 176.094 0.167 0.000 1.302 79 V CA -0.885 61.472 62.300 0.095 0.000 1.015 79 V CB 2.637 34.643 31.823 0.305 0.000 1.086 79 V HN 0.388 nan 8.190 nan 0.000 0.437 80 D N 4.373 124.835 120.400 0.103 0.000 2.473 80 D HA 0.368 5.010 4.640 0.003 0.000 0.226 80 D C 1.139 177.464 176.300 0.042 0.000 1.089 80 D CA -0.212 53.836 54.000 0.080 0.000 0.883 80 D CB 1.097 41.879 40.800 -0.030 0.000 1.029 80 D HN 0.556 nan 8.370 nan 0.000 0.517 81 L N 2.734 123.987 121.223 0.049 0.000 2.261 81 L HA -0.162 4.179 4.340 0.003 0.000 0.216 81 L C 1.257 178.050 176.870 -0.128 0.000 1.114 81 L CA 0.553 55.336 54.840 -0.095 0.000 0.777 81 L CB -0.305 41.552 42.059 -0.336 0.000 0.910 81 L HN 0.329 nan 8.230 nan 0.000 0.440 82 N N 0.123 118.674 118.700 -0.249 0.000 2.520 82 N HA -0.127 4.614 4.740 0.003 0.000 0.185 82 N C 1.231 176.634 175.510 -0.180 0.000 1.068 82 N CA 0.763 53.568 53.050 -0.409 0.000 0.911 82 N CB -0.273 37.640 38.487 -0.958 0.000 0.961 82 N HN 0.427 nan 8.380 nan 0.000 0.446 83 N N -0.701 117.940 118.700 -0.098 0.000 2.348 83 N HA 0.096 4.838 4.740 0.003 0.000 0.183 83 N C 1.271 176.784 175.510 0.006 0.000 1.094 83 N CA 0.210 53.242 53.050 -0.030 0.000 0.885 83 N CB 0.709 39.184 38.487 -0.020 0.000 1.065 83 N HN 0.057 nan 8.380 nan 0.000 0.472 84 V N 0.892 120.811 119.914 0.008 0.000 2.685 84 V HA 0.191 4.313 4.120 0.003 0.000 0.244 84 V C 1.098 177.217 176.094 0.041 0.000 1.054 84 V CA 0.687 63.008 62.300 0.035 0.000 1.076 84 V CB 0.247 32.100 31.823 0.050 0.000 0.725 84 V HN 0.043 nan 8.190 nan 0.000 0.467 85 L N 0.391 121.632 121.223 0.030 0.000 2.352 85 L HA 0.458 4.799 4.340 0.003 0.000 0.269 85 L C -2.467 174.450 176.870 0.079 0.000 1.034 85 L CA -1.840 53.031 54.840 0.052 0.000 0.806 85 L CB 1.486 43.568 42.059 0.038 0.000 1.244 85 L HN 0.043 nan 8.230 nan 0.000 0.447 86 P HA 0.139 nan 4.420 nan 0.000 0.276 86 P C 0.029 177.425 177.300 0.161 0.000 1.261 86 P CA -0.479 62.706 63.100 0.142 0.000 0.800 86 P CB 0.685 32.477 31.700 0.154 0.000 1.066 87 E N -0.378 119.933 120.200 0.185 0.000 2.077 87 E HA -0.143 4.209 4.350 0.003 0.000 0.193 87 E C -0.203 176.409 176.600 0.021 0.000 0.989 87 E CA 1.336 57.790 56.400 0.091 0.000 0.800 87 E CB -0.038 29.702 29.700 0.067 0.000 0.746 87 E HN 0.463 nan 8.360 nan 0.000 0.452 88 W N 0.758 122.186 121.300 0.215 0.000 2.478 88 W HA 0.348 5.010 4.660 0.003 0.000 0.318 88 W C -0.132 176.447 176.519 0.101 0.000 1.062 88 W CA -0.691 56.758 57.345 0.174 0.000 1.210 88 W CB 1.292 30.814 29.460 0.103 0.000 1.325 88 W HN -0.216 nan 8.180 nan 0.000 0.496 89 V N 0.363 120.471 119.914 0.323 0.000 3.181 89 V HA 0.693 4.815 4.120 0.003 0.000 0.307 89 V C -0.893 175.269 176.094 0.114 0.000 1.310 89 V CA -1.840 60.559 62.300 0.164 0.000 1.067 89 V CB 2.260 34.129 31.823 0.077 0.000 1.081 89 V HN 0.563 nan 8.190 nan 0.000 0.453 90 R N 0.298 120.806 120.500 0.014 0.000 2.750 90 R HA 0.819 5.160 4.340 0.003 0.000 0.281 90 R C -0.734 175.444 176.300 -0.202 0.000 0.972 90 R CA -0.484 55.592 56.100 -0.042 0.000 0.912 90 R CB 2.306 32.576 30.300 -0.051 0.000 1.187 90 R HN 1.024 nan 8.270 nan 0.000 0.464 91 V N -1.078 118.688 119.914 -0.246 0.000 3.234 91 V HA 1.017 5.138 4.120 0.003 0.000 0.317 91 V C 0.268 176.095 176.094 -0.444 0.000 1.081 91 V CA -0.262 61.771 62.300 -0.444 0.000 1.037 91 V CB 1.557 33.092 31.823 -0.480 0.000 1.148 91 V HN 0.930 nan 8.190 nan 0.000 0.453 92 G N 0.143 108.489 108.800 -0.756 0.000 2.349 92 G HA2 0.531 4.493 3.960 0.003 0.000 0.294 92 G HA3 0.531 4.493 3.960 0.003 0.000 0.294 92 G C -1.983 172.347 174.900 -0.951 0.000 1.380 92 G CA -0.854 43.770 45.100 -0.794 0.000 0.811 92 G HN 0.928 nan 8.290 nan 0.000 0.519 93 L N 0.482 121.287 121.223 -0.696 0.000 2.388 93 L HA 0.835 5.176 4.340 0.003 0.000 0.264 93 L C 0.159 176.918 176.870 -0.185 0.000 0.998 93 L CA -0.935 53.586 54.840 -0.531 0.000 0.817 93 L CB 2.423 43.990 42.059 -0.821 0.000 1.338 93 L HN 0.940 nan 8.230 nan 0.000 0.414 94 S N 1.157 116.793 115.700 -0.106 0.000 2.618 94 S HA 1.001 5.472 4.470 0.003 0.000 0.277 94 S C -1.079 173.442 174.600 -0.132 0.000 1.138 94 S CA -0.195 57.955 58.200 -0.083 0.000 0.844 94 S CB 2.677 65.822 63.200 -0.092 0.000 1.127 94 S HN 1.042 nan 8.310 nan 0.000 0.474 95 A N 0.674 123.430 122.820 -0.107 0.000 2.586 95 A HA 0.960 5.282 4.320 0.003 0.000 0.290 95 A C -0.464 177.089 177.584 -0.053 0.000 1.086 95 A CA -0.277 51.713 52.037 -0.079 0.000 0.665 95 A CB 0.934 19.888 19.000 -0.077 0.000 1.279 95 A HN 2.170 nan 8.150 nan 0.000 0.423 96 T N -1.938 112.602 114.554 -0.023 0.000 2.749 96 T HA 0.820 5.171 4.350 0.003 0.000 0.310 96 T C -0.568 174.136 174.700 0.007 0.000 1.496 96 T CA -0.011 62.081 62.100 -0.013 0.000 1.006 96 T CB 1.231 70.090 68.868 -0.015 0.000 1.457 96 T HN 2.145 nan 8.240 nan 0.000 0.497 97 T N -1.809 112.747 114.554 0.002 0.000 2.903 97 T HA 0.857 5.209 4.350 0.003 0.000 0.299 97 T C 0.389 175.078 174.700 -0.018 0.000 1.093 97 T CA -0.146 61.956 62.100 0.002 0.000 1.002 97 T CB 1.755 70.627 68.868 0.007 0.000 1.127 97 T HN 1.221 nan 8.240 nan 0.000 0.488 98 G N 0.495 109.273 108.800 -0.036 0.000 3.364 98 G HA2 0.458 4.420 3.960 0.003 0.000 0.191 98 G HA3 0.458 4.420 3.960 0.003 0.000 0.191 98 G C 0.577 175.411 174.900 -0.110 0.000 1.352 98 G CA -0.137 44.928 45.100 -0.059 0.000 0.758 98 G HN 0.765 nan 8.290 nan 0.000 0.730 99 L N -0.581 120.537 121.223 -0.174 0.000 2.056 99 L HA 0.325 4.666 4.340 0.003 0.000 0.207 99 L C 0.505 177.090 176.870 -0.476 0.000 1.078 99 L CA 0.938 55.575 54.840 -0.339 0.000 0.749 99 L CB -0.553 41.241 42.059 -0.441 0.000 0.901 99 L HN 0.336 nan 8.230 nan 0.000 0.433 100 Y N 0.497 120.688 120.300 -0.181 0.000 2.488 100 Y HA 0.514 5.065 4.550 0.003 0.000 0.325 100 Y C 0.295 176.131 175.900 -0.106 0.000 1.204 100 Y CA -0.888 57.122 58.100 -0.151 0.000 1.229 100 Y CB 0.841 39.167 38.460 -0.224 0.000 1.274 100 Y HN -0.023 nan 8.280 nan 0.000 0.493 101 K N 0.296 120.759 120.400 0.105 0.000 2.469 101 K HA 0.730 5.051 4.320 0.003 0.000 0.268 101 K C -1.658 174.990 176.600 0.080 0.000 1.027 101 K CA -0.937 55.388 56.287 0.064 0.000 0.893 101 K CB 3.203 35.724 32.500 0.035 0.000 1.460 101 K HN 0.841 nan 8.250 nan 0.000 0.449 102 E N -0.533 119.712 120.200 0.075 0.000 2.422 102 E HA 0.209 4.561 4.350 0.003 0.000 0.280 102 E C -1.376 175.275 176.600 0.086 0.000 1.091 102 E CA -0.991 55.462 56.400 0.088 0.000 0.849 102 E CB 1.232 30.996 29.700 0.107 0.000 1.353 102 E HN 0.667 nan 8.360 nan 0.000 0.449 103 T N -0.723 113.889 114.554 0.098 0.000 2.845 103 T HA 0.430 4.781 4.350 0.003 0.000 0.288 103 T C -0.281 174.482 174.700 0.105 0.000 0.980 103 T CA -0.749 61.405 62.100 0.090 0.000 1.071 103 T CB 0.251 69.171 68.868 0.088 0.000 0.941 103 T HN 0.488 nan 8.240 nan 0.000 0.487 104 N N 1.760 120.500 118.700 0.067 0.000 3.040 104 N HA 0.250 4.991 4.740 0.003 0.000 0.305 104 N C -0.310 175.209 175.510 0.016 0.000 1.611 104 N CA -0.589 52.497 53.050 0.059 0.000 1.049 104 N CB 0.753 39.246 38.487 0.011 0.000 1.342 104 N HN 0.852 nan 8.380 nan 0.000 0.497 105 T N -1.042 113.549 114.554 0.062 0.000 2.761 105 T HA 0.326 4.678 4.350 0.003 0.000 0.296 105 T C 0.170 174.920 174.700 0.083 0.000 0.934 105 T CA -0.554 61.559 62.100 0.021 0.000 1.091 105 T CB 0.550 69.442 68.868 0.040 0.000 0.896 105 T HN -0.001 nan 8.240 nan 0.000 0.515 106 I N 5.161 125.732 120.570 0.001 0.000 2.321 106 I HA 0.231 4.403 4.170 0.003 0.000 0.291 106 I C 0.566 176.806 176.117 0.205 0.000 0.998 106 I CA -1.063 60.295 61.300 0.097 0.000 1.227 106 I CB 1.153 39.118 38.000 -0.058 0.000 1.368 106 I HN 0.628 nan 8.210 nan 0.000 0.466 107 L N 4.691 126.088 121.223 0.291 0.000 2.354 107 L HA 0.110 4.452 4.340 0.003 0.000 0.212 107 L C 0.855 177.961 176.870 0.393 0.000 1.091 107 L CA 0.752 55.777 54.840 0.308 0.000 0.828 107 L CB -0.318 41.855 42.059 0.190 0.000 0.973 107 L HN 0.780 nan 8.230 nan 0.000 0.461 108 S N -3.065 112.897 115.700 0.437 0.000 2.565 108 S HA 0.579 5.051 4.470 0.003 0.000 0.269 108 S C -1.979 172.962 174.600 0.568 0.000 1.153 108 S CA -0.779 57.632 58.200 0.352 0.000 0.835 108 S CB 1.938 65.236 63.200 0.162 0.000 1.122 108 S HN 0.085 nan 8.310 nan 0.000 0.462 109 W N 1.534 122.997 121.300 0.271 0.000 3.827 109 W HA 0.675 5.336 4.660 0.002 0.000 0.307 109 W C -1.688 174.978 176.519 0.244 0.000 1.204 109 W CA -0.404 57.170 57.345 0.382 0.000 1.250 109 W CB 1.195 31.024 29.460 0.616 0.000 1.281 109 W HN 0.960 nan 8.180 nan 0.000 0.494 110 S N 4.389 120.120 115.700 0.051 0.000 2.671 110 S HA 0.895 5.367 4.470 0.003 0.000 0.299 110 S C -1.715 172.555 174.600 -0.550 0.000 1.116 110 S CA -0.696 57.241 58.200 -0.437 0.000 0.912 110 S CB 2.726 65.769 63.200 -0.261 0.000 1.130 110 S HN 0.477 nan 8.310 nan 0.000 0.501 111 F N 0.457 119.699 119.950 -1.180 0.000 2.669 111 F HA 0.517 5.046 4.527 0.002 0.000 0.315 111 F C -1.642 173.660 175.800 -0.829 0.000 1.109 111 F CA 0.046 57.479 58.000 -0.945 0.000 1.028 111 F CB 1.407 39.596 39.000 -1.352 0.000 1.287 111 F HN 0.573 nan 8.300 nan 0.000 0.452 112 T N 3.398 117.266 114.554 -1.143 0.000 2.971 112 T HA 0.581 4.932 4.350 0.003 0.000 0.304 112 T C -1.326 172.982 174.700 -0.653 0.000 1.038 112 T CA -0.802 60.930 62.100 -0.614 0.000 1.007 112 T CB 1.579 70.325 68.868 -0.204 0.000 1.055 112 T HN 0.691 nan 8.240 nan 0.000 0.451 113 S N 2.903 118.416 115.700 -0.311 0.000 2.542 113 S HA 0.812 5.283 4.470 0.003 0.000 0.293 113 S C -1.434 173.177 174.600 0.019 0.000 1.089 113 S CA -0.810 57.343 58.200 -0.078 0.000 0.961 113 S CB 1.245 64.523 63.200 0.130 0.000 1.062 113 S HN 0.606 nan 8.310 nan 0.000 0.483 114 K N 1.773 122.206 120.400 0.055 0.000 2.501 114 K HA 0.567 4.888 4.320 0.003 0.000 0.252 114 K C -1.973 174.663 176.600 0.059 0.000 0.934 114 K CA -0.766 55.548 56.287 0.044 0.000 0.797 114 K CB 1.961 34.473 32.500 0.021 0.000 1.270 114 K HN 0.445 nan 8.250 nan 0.000 0.431 115 L N 3.670 124.911 121.223 0.029 0.000 2.401 115 L HA 0.356 4.698 4.340 0.003 0.000 0.263 115 L C -0.777 176.079 176.870 -0.024 0.000 1.004 115 L CA -0.234 54.602 54.840 -0.008 0.000 0.881 115 L CB 0.664 42.679 42.059 -0.073 0.000 1.219 115 L HN 0.496 nan 8.230 nan 0.000 0.441 116 K N 1.639 122.035 120.400 -0.007 0.000 2.155 116 K HA 0.807 5.129 4.320 0.003 0.000 0.237 116 K C 0.123 176.702 176.600 -0.036 0.000 1.040 116 K CA -0.068 56.211 56.287 -0.013 0.000 0.912 116 K CB 1.022 33.526 32.500 0.007 0.000 1.137 116 K HN 0.696 nan 8.250 nan 0.000 0.498 117 T N -2.753 111.786 114.554 -0.024 0.000 2.641 117 T HA 0.085 4.436 4.350 0.003 0.000 0.278 117 T C -0.513 174.179 174.700 -0.013 0.000 1.295 117 T CA -0.904 61.179 62.100 -0.028 0.000 1.102 117 T CB -0.224 68.621 68.868 -0.039 0.000 1.820 117 T HN 0.454 nan 8.240 nan 0.000 0.444 118 N N 1.213 119.906 118.700 -0.012 0.000 3.115 118 N HA 0.559 5.301 4.740 0.003 0.000 0.305 118 N C -0.450 175.057 175.510 -0.006 0.000 1.305 118 N CA 0.029 53.075 53.050 -0.007 0.000 1.154 118 N CB 0.091 38.574 38.487 -0.006 0.000 1.454 118 N HN 0.705 nan 8.380 nan 0.000 0.551 119 S N -0.303 115.393 115.700 -0.007 0.000 2.690 119 S HA 0.161 4.632 4.470 0.003 0.000 0.264 119 S C -1.782 172.814 174.600 -0.007 0.000 1.040 119 S CA -0.854 57.342 58.200 -0.006 0.000 0.869 119 S CB -0.029 63.167 63.200 -0.006 0.000 1.132 119 S HN 0.132 nan 8.310 nan 0.000 0.474 120 I N 2.710 123.276 120.570 -0.008 0.000 2.664 120 I HA 0.753 4.924 4.170 0.003 0.000 0.291 120 I C -0.087 176.025 176.117 -0.008 0.000 1.120 120 I CA -0.026 61.268 61.300 -0.010 0.000 1.503 120 I CB -0.504 37.489 38.000 -0.012 0.000 1.506 120 I HN 0.746 nan 8.210 nan 0.000 0.621 121 A N 3.557 126.373 122.820 -0.006 0.000 2.872 121 A HA 0.373 4.695 4.320 0.003 0.000 0.305 121 A C -0.999 176.584 177.584 -0.002 0.000 1.171 121 A CA -0.731 51.304 52.037 -0.003 0.000 0.782 121 A CB 0.035 19.034 19.000 -0.002 0.000 1.329 121 A HN 0.370 nan 8.150 nan 0.000 0.432 122 D N 2.725 123.125 120.400 0.000 0.000 2.389 122 D HA 0.192 4.834 4.640 0.003 0.000 0.263 122 D C 1.538 177.843 176.300 0.008 0.000 1.255 122 D CA 0.771 54.773 54.000 0.003 0.000 0.914 122 D CB 1.223 42.028 40.800 0.008 0.000 1.116 122 D HN 0.612 nan 8.370 nan 0.000 0.502 123 A N 3.645 126.465 122.820 0.000 0.000 2.204 123 A HA -0.207 4.115 4.320 0.003 0.000 0.220 123 A C 0.999 178.602 177.584 0.031 0.000 1.165 123 A CA 1.147 53.188 52.037 0.008 0.000 0.671 123 A CB -0.254 18.738 19.000 -0.013 0.000 0.792 123 A HN 0.715 nan 8.150 nan 0.000 0.473 124 N N -2.198 116.522 118.700 0.033 0.000 2.745 124 N HA 0.365 5.107 4.740 0.003 0.000 0.256 124 N C -1.911 173.632 175.510 0.056 0.000 1.268 124 N CA 0.192 53.279 53.050 0.063 0.000 0.887 124 N CB 1.382 39.920 38.487 0.085 0.000 1.575 124 N HN 0.033 nan 8.380 nan 0.000 0.496 125 S N 1.703 117.449 115.700 0.076 0.000 2.552 125 S HA 0.671 5.142 4.470 0.003 0.000 0.272 125 S C -2.297 172.365 174.600 0.103 0.000 1.150 125 S CA -0.650 57.592 58.200 0.069 0.000 0.849 125 S CB 1.133 64.359 63.200 0.042 0.000 1.113 125 S HN 0.492 nan 8.310 nan 0.000 0.458 126 L N 3.906 125.194 121.223 0.109 0.000 2.513 126 L HA 0.640 4.982 4.340 0.003 0.000 0.261 126 L C -1.759 175.182 176.870 0.117 0.000 0.945 126 L CA -0.183 54.744 54.840 0.146 0.000 0.848 126 L CB 1.782 43.965 42.059 0.208 0.000 1.334 126 L HN 1.131 nan 8.230 nan 0.000 0.407 127 H N 4.380 123.440 119.070 -0.017 0.000 3.029 127 H HA 0.686 5.243 4.556 0.002 0.000 0.358 127 H C -1.703 173.564 175.328 -0.101 0.000 1.129 127 H CA -0.390 55.580 56.048 -0.131 0.000 1.230 127 H CB 1.749 31.432 29.762 -0.131 0.000 1.827 127 H HN 0.474 nan 8.280 nan 0.000 0.530 128 F N 1.632 121.123 119.950 -0.765 0.000 2.626 128 F HA 0.770 5.298 4.527 0.003 0.000 0.311 128 F C -1.367 173.892 175.800 -0.902 0.000 1.088 128 F CA -0.975 56.594 58.000 -0.719 0.000 0.949 128 F CB 1.939 40.396 39.000 -0.905 0.000 1.322 128 F HN 0.493 nan 8.300 nan 0.000 0.461 129 S N 1.731 117.120 115.700 -0.518 0.000 2.592 129 S HA 0.737 5.208 4.470 0.003 0.000 0.275 129 S C -2.156 172.133 174.600 -0.519 0.000 1.169 129 S CA -0.438 57.491 58.200 -0.451 0.000 0.958 129 S CB 0.504 63.642 63.200 -0.104 0.000 1.095 129 S HN 0.568 nan 8.310 nan 0.000 0.471 130 F N 3.356 123.191 119.950 -0.192 0.000 2.493 130 F HA 0.489 5.018 4.527 0.003 0.000 0.329 130 F C 0.687 176.239 175.800 -0.413 0.000 1.126 130 F CA -0.583 57.228 58.000 -0.314 0.000 0.937 130 F CB 1.831 40.479 39.000 -0.586 0.000 1.146 130 F HN 0.712 nan 8.300 nan 0.000 0.442 131 H N 0.046 119.127 119.070 0.017 0.000 2.827 131 H HA 0.210 4.767 4.556 0.003 0.000 0.269 131 H C -0.389 174.939 175.328 -0.001 0.000 1.031 131 H CA 0.082 56.148 56.048 0.030 0.000 1.202 131 H CB 0.762 30.548 29.762 0.041 0.000 1.511 131 H HN 0.632 nan 8.280 nan 0.000 0.517 132 Q N -0.899 118.892 119.800 -0.014 0.000 2.527 132 Q HA 0.330 4.672 4.340 0.003 0.000 0.280 132 Q C -1.951 173.940 176.000 -0.181 0.000 0.977 132 Q CA -0.890 54.915 55.803 0.004 0.000 0.837 132 Q CB 1.130 29.924 28.738 0.094 0.000 1.454 132 Q HN -0.036 nan 8.270 nan 0.000 0.387 133 F N 1.161 121.156 119.950 0.075 0.000 2.436 133 F HA 0.521 5.049 4.527 0.002 0.000 0.340 133 F C 0.125 175.934 175.800 0.014 0.000 1.113 133 F CA -0.592 57.407 58.000 -0.001 0.000 1.022 133 F CB 2.282 41.234 39.000 -0.079 0.000 1.128 133 F HN 0.585 nan 8.300 nan 0.000 0.466 134 S N 1.978 117.782 115.700 0.173 0.000 2.573 134 S HA -0.017 4.454 4.470 0.003 0.000 0.277 134 S C 0.965 175.632 174.600 0.112 0.000 1.346 134 S CA -0.611 57.661 58.200 0.120 0.000 1.034 134 S CB 0.699 63.956 63.200 0.095 0.000 0.879 134 S HN 0.688 nan 8.310 nan 0.000 0.528 135 Q N 0.979 120.831 119.800 0.087 0.000 2.515 135 Q HA 0.005 4.347 4.340 0.003 0.000 0.212 135 Q C 0.302 176.340 176.000 0.063 0.000 0.970 135 Q CA 0.532 56.381 55.803 0.078 0.000 0.941 135 Q CB -0.110 28.670 28.738 0.070 0.000 0.998 135 Q HN 0.626 nan 8.270 nan 0.000 0.518 136 N N 0.608 119.341 118.700 0.054 0.000 2.732 136 N HA 0.119 4.860 4.740 0.003 0.000 0.235 136 N C -2.868 172.659 175.510 0.028 0.000 1.466 136 N CA -1.074 51.997 53.050 0.036 0.000 0.751 136 N CB 1.146 39.648 38.487 0.025 0.000 1.317 136 N HN -0.117 nan 8.380 nan 0.000 0.525 137 P HA 0.093 nan 4.420 nan 0.000 0.265 137 P C -0.144 177.149 177.300 -0.012 0.000 1.222 137 P CA 0.039 63.153 63.100 0.023 0.000 0.767 137 P CB 1.056 32.770 31.700 0.022 0.000 0.801 138 K N 1.839 122.216 120.400 -0.039 0.000 2.404 138 K HA -0.007 4.314 4.320 0.003 0.000 0.194 138 K C 0.621 177.092 176.600 -0.214 0.000 1.023 138 K CA 0.486 56.707 56.287 -0.111 0.000 1.094 138 K CB 0.268 32.696 32.500 -0.120 0.000 0.841 138 K HN 0.491 nan 8.250 nan 0.000 0.523 139 D N -0.262 120.056 120.400 -0.137 0.000 2.407 139 D HA 0.014 4.656 4.640 0.003 0.000 0.208 139 D C 0.425 176.632 176.300 -0.155 0.000 1.083 139 D CA -0.024 53.842 54.000 -0.224 0.000 0.844 139 D CB 0.204 40.927 40.800 -0.128 0.000 0.967 139 D HN 0.010 nan 8.370 nan 0.000 0.506 140 L N 0.761 121.962 121.223 -0.037 0.000 2.334 140 L HA 0.459 4.800 4.340 0.003 0.000 0.275 140 L C 0.091 176.993 176.870 0.052 0.000 1.036 140 L CA -0.979 53.865 54.840 0.007 0.000 0.807 140 L CB 2.263 44.322 42.059 -0.001 0.000 1.231 140 L HN -0.181 nan 8.230 nan 0.000 0.438 141 I N 3.866 124.455 120.570 0.031 0.000 2.330 141 I HA 0.292 4.464 4.170 0.003 0.000 0.289 141 I C -0.433 175.682 176.117 -0.004 0.000 1.001 141 I CA -0.417 60.889 61.300 0.011 0.000 1.193 141 I CB 1.363 39.328 38.000 -0.058 0.000 1.345 141 I HN 0.323 nan 8.210 nan 0.000 0.461 142 L N 7.133 128.355 121.223 -0.001 0.000 2.272 142 L HA 0.437 4.779 4.340 0.003 0.000 0.289 142 L C -0.289 176.576 176.870 -0.008 0.000 1.032 142 L CA -0.509 54.325 54.840 -0.011 0.000 0.810 142 L CB 1.197 43.254 42.059 -0.004 0.000 1.205 142 L HN 0.566 nan 8.230 nan 0.000 0.422 143 Q N 1.901 121.693 119.800 -0.014 0.000 2.309 143 Q HA 0.631 4.972 4.340 0.003 0.000 0.264 143 Q C 0.529 176.520 176.000 -0.014 0.000 1.008 143 Q CA -0.171 55.623 55.803 -0.015 0.000 0.853 143 Q CB 2.595 31.323 28.738 -0.016 0.000 1.314 143 Q HN 0.837 nan 8.270 nan 0.000 0.448 144 G N 2.410 111.201 108.800 -0.014 0.000 2.527 144 G HA2 -0.288 3.674 3.960 0.003 0.000 0.268 144 G HA3 -0.288 3.674 3.960 0.003 0.000 0.268 144 G C -0.241 174.665 174.900 0.010 0.000 1.175 144 G CA 0.119 45.212 45.100 -0.011 0.000 0.962 144 G HN 0.733 nan 8.290 nan 0.000 0.560 145 D N 1.885 122.300 120.400 0.026 0.000 2.319 145 D HA 0.453 5.094 4.640 0.003 0.000 0.230 145 D C 1.340 177.754 176.300 0.190 0.000 1.094 145 D CA 0.861 54.907 54.000 0.077 0.000 0.856 145 D CB -0.228 40.614 40.800 0.070 0.000 0.915 145 D HN 0.902 nan 8.370 nan 0.000 0.517 146 A N 1.136 124.016 122.820 0.099 0.000 2.511 146 A HA 0.420 4.742 4.320 0.003 0.000 0.242 146 A C -0.148 177.537 177.584 0.168 0.000 1.069 146 A CA 0.007 52.076 52.037 0.053 0.000 0.763 146 A CB -0.414 18.556 19.000 -0.050 0.000 1.001 146 A HN 0.223 nan 8.150 nan 0.000 0.498 147 F N -0.384 119.510 119.950 -0.094 0.000 2.672 147 F HA 0.604 5.132 4.527 0.003 0.000 0.311 147 F C -0.226 175.517 175.800 -0.094 0.000 1.113 147 F CA -0.633 57.320 58.000 -0.078 0.000 0.996 147 F CB 0.690 39.661 39.000 -0.049 0.000 1.286 147 F HN 0.533 nan 8.300 nan 0.000 0.441 148 T N 0.486 114.974 114.554 -0.111 0.000 2.806 148 T HA 0.534 4.885 4.350 0.003 0.000 0.290 148 T C -0.462 174.240 174.700 0.004 0.000 0.966 148 T CA -0.539 61.460 62.100 -0.169 0.000 1.060 148 T CB 1.326 70.165 68.868 -0.049 0.000 0.927 148 T HN 0.772 nan 8.240 nan 0.000 0.485 149 D N 1.415 121.788 120.400 -0.045 0.000 2.506 149 D HA 0.222 4.864 4.640 0.003 0.000 0.272 149 D C 1.514 177.874 176.300 0.100 0.000 1.214 149 D CA -0.579 53.486 54.000 0.108 0.000 1.067 149 D CB 0.196 41.056 40.800 0.099 0.000 1.117 149 D HN 0.458 nan 8.370 nan 0.000 0.578 150 S N -1.133 114.632 115.700 0.108 0.000 2.419 150 S HA -0.170 4.301 4.470 0.003 0.000 0.233 150 S C 0.845 175.493 174.600 0.079 0.000 1.016 150 S CA 0.925 59.177 58.200 0.087 0.000 0.974 150 S CB -0.363 62.883 63.200 0.078 0.000 0.786 150 S HN 0.446 nan 8.310 nan 0.000 0.492 151 D N 1.400 121.848 120.400 0.080 0.000 2.340 151 D HA 0.270 4.912 4.640 0.003 0.000 0.220 151 D C 1.268 177.628 176.300 0.100 0.000 1.039 151 D CA 0.757 54.805 54.000 0.080 0.000 0.866 151 D CB -0.140 40.704 40.800 0.073 0.000 0.913 151 D HN 0.590 nan 8.370 nan 0.000 0.523 152 G N 1.272 110.139 108.800 0.112 0.000 2.248 152 G HA2 -0.244 3.718 3.960 0.003 0.000 0.263 152 G HA3 -0.244 3.718 3.960 0.003 0.000 0.263 152 G C -0.244 174.804 174.900 0.246 0.000 1.082 152 G CA -0.436 44.765 45.100 0.169 0.000 0.863 152 G HN 0.167 nan 8.290 nan 0.000 0.495 153 N N -0.561 118.226 118.700 0.146 0.000 2.284 153 N HA 0.565 5.307 4.740 0.003 0.000 0.300 153 N C -0.300 175.117 175.510 -0.155 0.000 1.047 153 N CA -0.731 52.381 53.050 0.103 0.000 0.821 153 N CB 1.901 40.411 38.487 0.038 0.000 1.337 153 N HN 0.287 nan 8.380 nan 0.000 0.482 154 L N 1.721 122.699 121.223 -0.407 0.000 2.367 154 L HA 0.271 4.612 4.340 0.003 0.000 0.275 154 L C -0.086 176.483 176.870 -0.502 0.000 1.129 154 L CA 0.386 54.811 54.840 -0.692 0.000 0.839 154 L CB 0.309 41.700 42.059 -1.113 0.000 1.133 154 L HN 0.352 nan 8.230 nan 0.000 0.453 155 E N 6.250 126.055 120.200 -0.659 0.000 2.183 155 E HA 0.166 4.517 4.350 0.003 0.000 0.250 155 E C 0.818 177.160 176.600 -0.429 0.000 0.901 155 E CA -0.192 55.823 56.400 -0.642 0.000 0.741 155 E CB 1.294 30.246 29.700 -1.246 0.000 1.182 155 E HN 0.750 nan 8.360 nan 0.000 0.425 156 L N 1.160 122.234 121.223 -0.248 0.000 2.131 156 L HA -0.111 4.231 4.340 0.003 0.000 0.210 156 L C 1.304 178.147 176.870 -0.045 0.000 1.092 156 L CA 1.274 56.023 54.840 -0.152 0.000 0.759 156 L CB -0.312 41.655 42.059 -0.153 0.000 0.903 156 L HN 0.358 nan 8.230 nan 0.000 0.435 157 T N -3.250 111.303 114.554 -0.001 0.000 2.907 157 T HA 0.365 4.717 4.350 0.003 0.000 0.292 157 T C -0.378 174.428 174.700 0.177 0.000 1.043 157 T CA -1.075 61.067 62.100 0.070 0.000 1.003 157 T CB 1.902 70.791 68.868 0.035 0.000 1.084 157 T HN -0.086 nan 8.240 nan 0.000 0.483 158 K N 1.146 121.649 120.400 0.173 0.000 2.550 158 K HA 0.350 4.672 4.320 0.003 0.000 0.280 158 K C 0.321 177.016 176.600 0.158 0.000 0.987 158 K CA -0.078 56.313 56.287 0.173 0.000 1.048 158 K CB 0.125 32.649 32.500 0.040 0.000 0.879 158 K HN 0.647 nan 8.250 nan 0.000 0.491 159 V N -1.108 118.923 119.914 0.194 0.000 3.130 159 V HA 0.607 4.729 4.120 0.003 0.000 0.310 159 V C -0.231 175.914 176.094 0.085 0.000 1.158 159 V CA -1.013 61.374 62.300 0.145 0.000 1.029 159 V CB 1.929 33.865 31.823 0.188 0.000 1.057 159 V HN 0.847 nan 8.190 nan 0.000 0.436 160 S N 0.689 116.425 115.700 0.059 0.000 2.730 160 S HA 0.439 4.910 4.470 0.003 0.000 0.284 160 S C 1.342 175.967 174.600 0.043 0.000 1.153 160 S CA 0.110 58.326 58.200 0.026 0.000 0.995 160 S CB 1.185 64.395 63.200 0.017 0.000 1.058 160 S HN 1.916 nan 8.310 nan 0.000 0.552 161 S N 1.182 116.895 115.700 0.022 0.000 2.368 161 S HA -0.156 4.316 4.470 0.003 0.000 0.225 161 S C 1.823 176.447 174.600 0.040 0.000 1.030 161 S CA 1.275 59.494 58.200 0.031 0.000 0.999 161 S CB -1.465 61.743 63.200 0.013 0.000 0.844 161 S HN 0.956 nan 8.310 nan 0.000 0.459 162 S N 0.870 116.589 115.700 0.032 0.000 2.507 162 S HA 0.378 4.849 4.470 0.003 0.000 0.235 162 S C 1.752 176.377 174.600 0.042 0.000 0.988 162 S CA 0.588 58.807 58.200 0.033 0.000 0.944 162 S CB -0.629 62.586 63.200 0.024 0.000 0.762 162 S HN 1.290 nan 8.310 nan 0.000 0.526 163 G N 1.156 109.989 108.800 0.054 0.000 2.232 163 G HA2 -0.207 3.754 3.960 0.003 0.000 0.226 163 G HA3 -0.207 3.754 3.960 0.003 0.000 0.226 163 G C -0.445 174.493 174.900 0.063 0.000 0.996 163 G CA -0.125 45.014 45.100 0.065 0.000 0.626 163 G HN 0.508 nan 8.290 nan 0.000 0.509 164 D N 2.948 123.378 120.400 0.050 0.000 2.488 164 D HA 0.404 5.045 4.640 0.003 0.000 0.238 164 D C -2.055 174.277 176.300 0.052 0.000 1.138 164 D CA -0.311 53.716 54.000 0.046 0.000 0.873 164 D CB 0.849 41.668 40.800 0.032 0.000 1.183 164 D HN 0.217 nan 8.370 nan 0.000 0.458 165 P HA 0.140 nan 4.420 nan 0.000 0.277 165 P C -0.339 176.985 177.300 0.039 0.000 1.240 165 P CA -0.481 62.653 63.100 0.057 0.000 0.798 165 P CB 0.749 32.485 31.700 0.059 0.000 0.979 166 Q N 0.528 120.349 119.800 0.036 0.000 2.257 166 Q HA 0.562 4.904 4.340 0.003 0.000 0.262 166 Q C 0.602 176.604 176.000 0.003 0.000 0.997 166 Q CA -0.574 55.237 55.803 0.014 0.000 0.873 166 Q CB 1.532 30.275 28.738 0.009 0.000 1.312 166 Q HN 0.537 nan 8.270 nan 0.000 0.450 167 G N 0.119 108.909 108.800 -0.018 0.000 2.563 167 G HA2 0.199 4.161 3.960 0.003 0.000 0.283 167 G HA3 0.199 4.161 3.960 0.003 0.000 0.283 167 G C -0.170 174.712 174.900 -0.030 0.000 1.309 167 G CA -0.668 44.412 45.100 -0.034 0.000 1.022 167 G HN 0.909 nan 8.290 nan 0.000 0.501 168 N N -1.152 117.524 118.700 -0.039 0.000 2.693 168 N HA -0.226 4.515 4.740 0.003 0.000 0.250 168 N C -0.028 175.469 175.510 -0.022 0.000 1.033 168 N CA 0.531 53.561 53.050 -0.033 0.000 0.747 168 N CB -0.765 37.700 38.487 -0.038 0.000 0.964 168 N HN 0.638 nan 8.380 nan 0.000 0.540 169 S N -1.446 114.246 115.700 -0.013 0.000 2.501 169 S HA 0.736 5.207 4.470 0.003 0.000 0.301 169 S C -0.121 174.472 174.600 -0.011 0.000 1.096 169 S CA -0.886 57.310 58.200 -0.006 0.000 1.063 169 S CB 2.615 65.822 63.200 0.012 0.000 1.042 169 S HN 0.023 nan 8.310 nan 0.000 0.494 170 V N 1.602 121.505 119.914 -0.018 0.000 2.555 170 V HA 0.897 5.019 4.120 0.003 0.000 0.302 170 V C 0.547 176.624 176.094 -0.029 0.000 1.038 170 V CA -0.339 61.940 62.300 -0.034 0.000 0.887 170 V CB 1.518 33.314 31.823 -0.045 0.000 0.991 170 V HN 1.228 nan 8.190 nan 0.000 0.434 171 G N 3.556 112.330 108.800 -0.044 0.000 2.731 171 G HA2 0.773 4.735 3.960 0.003 0.000 0.298 171 G HA3 0.773 4.735 3.960 0.003 0.000 0.298 171 G C -1.331 173.531 174.900 -0.062 0.000 1.424 171 G CA -0.776 44.299 45.100 -0.041 0.000 1.029 171 G HN 0.582 nan 8.290 nan 0.000 0.518 172 R N -0.181 120.290 120.500 -0.049 0.000 2.698 172 R HA 0.758 5.099 4.340 0.003 0.000 0.275 172 R C -1.068 175.204 176.300 -0.047 0.000 1.001 172 R CA -0.751 55.334 56.100 -0.025 0.000 0.896 172 R CB 2.694 33.016 30.300 0.036 0.000 1.218 172 R HN 0.818 nan 8.270 nan 0.000 0.462 173 A N 3.658 126.429 122.820 -0.082 0.000 2.446 173 A HA 0.532 4.854 4.320 0.003 0.000 0.282 173 A C -1.164 176.394 177.584 -0.044 0.000 1.102 173 A CA -0.643 51.349 52.037 -0.076 0.000 0.737 173 A CB 0.666 19.584 19.000 -0.138 0.000 1.212 173 A HN 0.524 nan 8.150 nan 0.000 0.434 174 L N 1.944 123.172 121.223 0.007 0.000 2.325 174 L HA 0.595 4.937 4.340 0.003 0.000 0.278 174 L C -0.003 176.952 176.870 0.142 0.000 1.023 174 L CA -0.782 54.074 54.840 0.027 0.000 0.811 174 L CB 1.395 43.411 42.059 -0.070 0.000 1.249 174 L HN 0.731 nan 8.230 nan 0.000 0.431 175 F N 0.849 120.839 119.950 0.066 0.000 2.506 175 F HA 0.005 4.534 4.527 0.003 0.000 0.351 175 F C 1.025 176.788 175.800 -0.061 0.000 1.136 175 F CA 0.117 58.028 58.000 -0.148 0.000 1.298 175 F CB 0.471 39.142 39.000 -0.548 0.000 1.145 175 F HN 0.373 nan 8.300 nan 0.000 0.593 176 Y N 3.968 123.684 120.300 -0.973 0.000 2.224 176 Y HA 0.052 4.604 4.550 0.003 0.000 0.289 176 Y C 1.193 176.865 175.900 -0.379 0.000 1.146 176 Y CA 1.321 59.056 58.100 -0.609 0.000 1.182 176 Y CB -0.413 37.681 38.460 -0.611 0.000 0.983 176 Y HN 0.597 nan 8.280 nan 0.000 0.524 177 A N 0.721 123.410 122.820 -0.217 0.000 2.331 177 A HA 0.413 4.735 4.320 0.003 0.000 0.283 177 A C -2.514 175.238 177.584 0.280 0.000 1.142 177 A CA -1.532 50.614 52.037 0.182 0.000 0.812 177 A CB -0.105 19.146 19.000 0.418 0.000 1.074 177 A HN 0.107 nan 8.150 nan 0.000 0.497 178 P HA 0.241 nan 4.420 nan 0.000 0.271 178 P C -0.738 176.840 177.300 0.463 0.000 1.220 178 P CA 0.100 63.361 63.100 0.269 0.000 0.768 178 P CB 0.860 32.652 31.700 0.153 0.000 0.848 179 V N 3.610 123.765 119.914 0.402 0.000 2.439 179 V HA 0.147 4.269 4.120 0.003 0.000 0.282 179 V C 0.509 176.782 176.094 0.299 0.000 1.039 179 V CA -0.392 62.119 62.300 0.352 0.000 0.913 179 V CB 0.759 32.721 31.823 0.233 0.000 0.983 179 V HN 0.576 nan 8.190 nan 0.000 0.460 180 H N 3.837 122.852 119.070 -0.092 0.000 2.908 180 H HA 0.224 4.782 4.556 0.003 0.000 0.269 180 H C 0.872 176.043 175.328 -0.261 0.000 1.303 180 H CA -0.612 55.021 56.048 -0.691 0.000 1.341 180 H CB 0.896 30.061 29.762 -0.994 0.000 1.519 180 H HN 0.683 nan 8.280 nan 0.000 0.505 181 I N 5.375 125.900 120.570 -0.075 0.000 2.614 181 I HA -0.086 4.085 4.170 0.003 0.000 0.258 181 I C 0.099 176.272 176.117 0.093 0.000 1.189 181 I CA 0.878 62.204 61.300 0.043 0.000 1.462 181 I CB -0.034 38.015 38.000 0.081 0.000 1.092 181 I HN 0.581 nan 8.210 nan 0.000 0.442 182 W N -0.003 121.101 121.300 -0.326 0.000 3.059 182 W HA 0.378 5.039 4.660 0.001 0.000 0.329 182 W C -1.803 174.420 176.519 -0.493 0.000 1.246 182 W CA -0.638 56.531 57.345 -0.293 0.000 1.190 182 W CB 0.815 30.205 29.460 -0.117 0.000 1.423 182 W HN -0.175 nan 8.180 nan 0.000 0.571 183 E N 2.203 121.491 120.200 -1.520 0.000 2.375 183 E HA 0.113 4.464 4.350 0.003 0.000 0.280 183 E C 0.639 176.441 176.600 -1.330 0.000 0.972 183 E CA -0.244 55.490 56.400 -1.110 0.000 0.782 183 E CB 2.168 31.402 29.700 -0.777 0.000 1.229 183 E HN 0.518 nan 8.360 nan 0.000 0.439 184 K N 0.511 120.574 120.400 -0.560 0.000 2.034 184 K HA -0.194 4.128 4.320 0.003 0.000 0.214 184 K C 1.467 177.903 176.600 -0.274 0.000 1.051 184 K CA 2.444 58.582 56.287 -0.248 0.000 0.931 184 K CB -0.428 32.041 32.500 -0.052 0.000 0.715 184 K HN 0.353 nan 8.250 nan 0.000 0.446 185 S N 1.086 116.619 115.700 -0.279 0.000 2.515 185 S HA 0.163 4.634 4.470 0.003 0.000 0.231 185 S C 1.122 175.566 174.600 -0.260 0.000 0.987 185 S CA -0.007 58.076 58.200 -0.195 0.000 0.936 185 S CB -0.360 62.762 63.200 -0.131 0.000 0.766 185 S HN 0.501 nan 8.310 nan 0.000 0.528 186 A N 1.171 123.675 122.820 -0.527 0.000 2.561 186 A HA 0.409 4.731 4.320 0.003 0.000 0.234 186 A C 1.231 178.701 177.584 -0.191 0.000 1.055 186 A CA -0.190 51.555 52.037 -0.486 0.000 0.756 186 A CB 0.177 18.657 19.000 -0.866 0.000 0.986 186 A HN 0.218 nan 8.150 nan 0.000 0.505 187 V N 2.295 122.185 119.914 -0.040 0.000 2.521 187 V HA 0.041 4.163 4.120 0.003 0.000 0.239 187 V C 0.552 176.739 176.094 0.156 0.000 1.053 187 V CA 1.314 63.655 62.300 0.068 0.000 1.073 187 V CB -0.018 31.822 31.823 0.029 0.000 0.746 187 V HN 0.632 nan 8.190 nan 0.000 0.476 188 V N -0.628 119.362 119.914 0.126 0.000 2.914 188 V HA 0.901 5.023 4.120 0.003 0.000 0.314 188 V C -0.632 175.584 176.094 0.204 0.000 1.084 188 V CA -0.391 62.006 62.300 0.163 0.000 0.963 188 V CB 1.595 33.464 31.823 0.076 0.000 1.025 188 V HN 0.287 nan 8.190 nan 0.000 0.432 189 A N 2.264 125.248 122.820 0.274 0.000 2.442 189 A HA 0.866 5.187 4.320 0.003 0.000 0.284 189 A C -0.358 177.398 177.584 0.286 0.000 1.058 189 A CA -0.072 52.146 52.037 0.303 0.000 0.738 189 A CB 1.622 20.943 19.000 0.536 0.000 1.242 189 A HN 1.230 nan 8.150 nan 0.000 0.421 190 S N 0.951 116.781 115.700 0.217 0.000 2.745 190 S HA 0.989 5.461 4.470 0.003 0.000 0.306 190 S C -0.669 174.086 174.600 0.258 0.000 1.137 190 S CA -0.580 57.733 58.200 0.188 0.000 0.900 190 S CB 1.783 65.006 63.200 0.038 0.000 1.176 190 S HN 1.952 nan 8.310 nan 0.000 0.520 191 F N -1.118 118.862 119.950 0.050 0.000 2.690 191 F HA 0.788 5.317 4.527 0.002 0.000 0.311 191 F C -2.298 173.415 175.800 -0.146 0.000 1.111 191 F CA -0.863 57.063 58.000 -0.122 0.000 1.003 191 F CB 0.392 39.357 39.000 -0.058 0.000 1.283 191 F HN 0.620 nan 8.300 nan 0.000 0.442 192 D N 1.718 122.096 120.400 -0.037 0.000 2.523 192 D HA 0.914 5.556 4.640 0.003 0.000 0.236 192 D C -1.281 174.968 176.300 -0.085 0.000 1.094 192 D CA -0.555 53.402 54.000 -0.071 0.000 0.942 192 D CB 2.267 42.995 40.800 -0.121 0.000 1.447 192 D HN 0.991 nan 8.370 nan 0.000 0.479 193 A N 0.254 123.063 122.820 -0.018 0.000 2.599 193 A HA 0.768 5.090 4.320 0.003 0.000 0.294 193 A C -1.356 176.245 177.584 0.030 0.000 1.055 193 A CA -0.609 51.431 52.037 0.006 0.000 0.683 193 A CB 1.732 20.728 19.000 -0.008 0.000 1.278 193 A HN 0.370 nan 8.150 nan 0.000 0.412 194 T N 1.079 115.715 114.554 0.135 0.000 2.923 194 T HA 0.754 5.106 4.350 0.003 0.000 0.311 194 T C -1.180 173.708 174.700 0.313 0.000 1.183 194 T CA -0.198 61.947 62.100 0.075 0.000 1.020 194 T CB 1.112 70.026 68.868 0.077 0.000 1.165 194 T HN 1.547 nan 8.240 nan 0.000 0.482 195 F N -1.079 118.915 119.950 0.073 0.000 2.645 195 F HA 0.857 5.386 4.527 0.002 0.000 0.310 195 F C -0.923 174.946 175.800 0.115 0.000 1.102 195 F CA -0.880 57.219 58.000 0.165 0.000 0.952 195 F CB 1.379 40.447 39.000 0.115 0.000 1.326 195 F HN 0.406 nan 8.300 nan 0.000 0.456 196 T N 2.920 117.711 114.554 0.395 0.000 2.861 196 T HA 0.725 5.077 4.350 0.003 0.000 0.287 196 T C -1.418 173.494 174.700 0.353 0.000 1.003 196 T CA -0.450 61.767 62.100 0.196 0.000 0.977 196 T CB 1.275 70.193 68.868 0.084 0.000 0.996 196 T HN 0.670 nan 8.240 nan 0.000 0.448 197 F N 2.074 122.121 119.950 0.161 0.000 2.643 197 F HA 0.919 5.447 4.527 0.003 0.000 0.314 197 F C -1.969 173.914 175.800 0.139 0.000 1.096 197 F CA -1.741 56.365 58.000 0.176 0.000 0.953 197 F CB 1.186 40.332 39.000 0.243 0.000 1.345 197 F HN 0.412 nan 8.300 nan 0.000 0.468 198 L N 3.095 124.408 121.223 0.150 0.000 2.439 198 L HA 0.691 5.032 4.340 0.003 0.000 0.270 198 L C -1.815 175.207 176.870 0.253 0.000 0.972 198 L CA -0.562 54.335 54.840 0.095 0.000 0.836 198 L CB 1.597 43.694 42.059 0.064 0.000 1.255 198 L HN 0.734 nan 8.230 nan 0.000 0.404 199 I N 5.211 125.969 120.570 0.313 0.000 2.378 199 I HA 0.470 4.642 4.170 0.003 0.000 0.291 199 I C -0.400 175.830 176.117 0.188 0.000 0.992 199 I CA -0.529 60.948 61.300 0.295 0.000 1.154 199 I CB 1.375 39.618 38.000 0.405 0.000 1.315 199 I HN 0.536 nan 8.210 nan 0.000 0.448 200 K N 4.168 124.651 120.400 0.140 0.000 2.422 200 K HA 0.731 5.052 4.320 0.003 0.000 0.251 200 K C -1.147 175.505 176.600 0.087 0.000 0.933 200 K CA -0.789 55.557 56.287 0.098 0.000 0.798 200 K CB 2.603 35.152 32.500 0.082 0.000 1.238 200 K HN 0.494 nan 8.250 nan 0.000 0.428 201 S N 1.223 116.964 115.700 0.069 0.000 2.535 201 S HA 0.396 4.867 4.470 0.003 0.000 0.272 201 S C -2.275 172.357 174.600 0.052 0.000 1.149 201 S CA -0.913 57.325 58.200 0.064 0.000 0.888 201 S CB 1.305 64.547 63.200 0.069 0.000 1.110 201 S HN 0.572 nan 8.310 nan 0.000 0.463 202 P HA 0.256 nan 4.420 nan 0.000 0.238 202 P C -0.555 176.779 177.300 0.057 0.000 1.183 202 P CA 0.135 63.264 63.100 0.048 0.000 0.813 202 P CB 0.004 31.731 31.700 0.045 0.000 0.944 203 D N 1.266 121.713 120.400 0.078 0.000 2.345 203 D HA 0.033 4.674 4.640 0.003 0.000 0.247 203 D C 1.709 178.044 176.300 0.058 0.000 1.108 203 D CA -0.094 53.970 54.000 0.108 0.000 0.894 203 D CB 1.112 42.030 40.800 0.198 0.000 1.203 203 D HN 0.163 nan 8.370 nan 0.000 0.430 204 R N 1.161 121.690 120.500 0.048 0.000 2.159 204 R HA -0.127 4.215 4.340 0.003 0.000 0.237 204 R C -0.179 176.101 176.300 -0.033 0.000 1.131 204 R CA 1.038 57.143 56.100 0.008 0.000 0.982 204 R CB -0.137 30.170 30.300 0.012 0.000 0.868 204 R HN 0.402 nan 8.270 nan 0.000 0.453 205 E N 1.936 122.085 120.200 -0.085 0.000 2.402 205 E HA 0.331 4.682 4.350 0.003 0.000 0.244 205 E C -2.560 173.973 176.600 -0.111 0.000 0.945 205 E CA -2.400 53.921 56.400 -0.131 0.000 0.774 205 E CB 2.166 31.717 29.700 -0.248 0.000 1.296 205 E HN 0.153 nan 8.360 nan 0.000 0.414 206 P HA 0.234 nan 4.420 nan 0.000 0.272 206 P C -0.930 176.414 177.300 0.073 0.000 1.223 206 P CA -0.213 62.919 63.100 0.052 0.000 0.784 206 P CB 1.360 33.096 31.700 0.061 0.000 0.923 207 A N 1.557 124.419 122.820 0.070 0.000 2.556 207 A HA 0.489 4.810 4.320 0.003 0.000 0.294 207 A C 0.094 177.721 177.584 0.072 0.000 1.091 207 A CA -0.439 51.634 52.037 0.060 0.000 0.704 207 A CB 1.315 20.244 19.000 -0.118 0.000 1.300 207 A HN 0.488 nan 8.150 nan 0.000 0.406 208 D N -0.326 120.123 120.400 0.081 0.000 2.482 208 D HA 0.397 5.038 4.640 0.003 0.000 0.251 208 D C 0.720 177.099 176.300 0.132 0.000 1.073 208 D CA 1.518 55.590 54.000 0.119 0.000 0.892 208 D CB 1.459 42.312 40.800 0.089 0.000 1.202 208 D HN 1.136 nan 8.370 nan 0.000 0.496 209 G N 0.438 109.295 108.800 0.094 0.000 2.356 209 G HA2 0.243 4.205 3.960 0.003 0.000 0.300 209 G HA3 0.243 4.205 3.960 0.003 0.000 0.300 209 G C -1.797 173.104 174.900 0.002 0.000 1.331 209 G CA -0.850 44.297 45.100 0.080 0.000 0.905 209 G HN 0.012 nan 8.290 nan 0.000 0.587 210 I N 0.578 121.111 120.570 -0.062 0.000 2.740 210 I HA 0.747 4.918 4.170 0.003 0.000 0.303 210 I C 0.347 176.389 176.117 -0.125 0.000 1.044 210 I CA -0.795 60.426 61.300 -0.132 0.000 1.064 210 I CB 2.732 40.604 38.000 -0.212 0.000 1.249 210 I HN 0.895 nan 8.210 nan 0.000 0.433 211 T N 1.400 115.876 114.554 -0.130 0.000 2.903 211 T HA 0.588 4.939 4.350 0.003 0.000 0.299 211 T C -1.153 173.510 174.700 -0.061 0.000 1.093 211 T CA -0.648 61.428 62.100 -0.039 0.000 1.002 211 T CB 1.970 70.828 68.868 -0.018 0.000 1.127 211 T HN 0.357 nan 8.240 nan 0.000 0.488 212 F N 4.446 124.364 119.950 -0.052 0.000 2.426 212 F HA 0.747 5.276 4.527 0.002 0.000 0.348 212 F C -1.341 174.522 175.800 0.105 0.000 1.124 212 F CA -1.811 56.128 58.000 -0.103 0.000 1.008 212 F CB 0.920 39.980 39.000 0.101 0.000 1.139 212 F HN 0.759 nan 8.300 nan 0.000 0.452 213 F N 5.216 124.633 119.950 -0.889 0.000 2.611 213 F HA 0.846 5.374 4.527 0.002 0.000 0.324 213 F C -1.793 173.558 175.800 -0.748 0.000 1.061 213 F CA -1.691 55.913 58.000 -0.660 0.000 0.954 213 F CB 1.373 40.141 39.000 -0.386 0.000 1.301 213 F HN 0.278 nan 8.300 nan 0.000 0.482 214 I N 2.235 122.678 120.570 -0.213 0.000 2.447 214 I HA 0.727 4.898 4.170 0.003 0.000 0.287 214 I C -0.384 175.754 176.117 0.035 0.000 1.023 214 I CA -0.764 60.393 61.300 -0.239 0.000 1.083 214 I CB 1.443 39.336 38.000 -0.179 0.000 1.245 214 I HN 1.021 nan 8.210 nan 0.000 0.434 215 A N 5.829 128.677 122.820 0.046 0.000 2.486 215 A HA 0.670 4.992 4.320 0.003 0.000 0.277 215 A C -0.922 176.705 177.584 0.071 0.000 1.282 215 A CA -0.785 51.325 52.037 0.123 0.000 0.784 215 A CB 1.123 20.279 19.000 0.261 0.000 1.350 215 A HN 0.727 nan 8.150 nan 0.000 0.454 216 N N -0.044 118.700 118.700 0.073 0.000 2.530 216 N HA 0.103 4.845 4.740 0.003 0.000 0.277 216 N C 0.984 176.527 175.510 0.055 0.000 1.168 216 N CA 0.515 53.608 53.050 0.072 0.000 0.979 216 N CB 0.707 39.231 38.487 0.061 0.000 1.141 216 N HN 0.761 nan 8.380 nan 0.000 0.459 217 T N -2.066 112.523 114.554 0.059 0.000 2.721 217 T HA -0.277 4.074 4.350 0.003 0.000 0.268 217 T C 0.836 175.524 174.700 -0.020 0.000 1.038 217 T CA 1.724 63.835 62.100 0.018 0.000 1.145 217 T CB -0.523 68.352 68.868 0.011 0.000 0.858 217 T HN 0.761 nan 8.240 nan 0.000 0.459 218 D N 1.011 121.405 120.400 -0.011 0.000 2.336 218 D HA 0.056 4.697 4.640 0.003 0.000 0.228 218 D C 0.778 177.067 176.300 -0.017 0.000 1.120 218 D CA -0.109 53.875 54.000 -0.027 0.000 0.839 218 D CB -0.508 40.276 40.800 -0.026 0.000 0.932 218 D HN 0.396 nan 8.370 nan 0.000 0.509 219 T N 0.775 115.332 114.554 0.004 0.000 2.854 219 T HA 0.189 4.541 4.350 0.003 0.000 0.336 219 T C 0.047 174.741 174.700 -0.009 0.000 1.095 219 T CA 0.360 62.466 62.100 0.010 0.000 1.118 219 T CB 0.429 69.349 68.868 0.087 0.000 1.025 219 T HN 0.419 nan 8.240 nan 0.000 0.549 220 S N 2.641 118.316 115.700 -0.041 0.000 2.558 220 S HA 0.362 4.834 4.470 0.003 0.000 0.277 220 S C -0.638 173.905 174.600 -0.095 0.000 1.143 220 S CA -1.110 57.059 58.200 -0.052 0.000 0.865 220 S CB 0.247 63.420 63.200 -0.045 0.000 1.102 220 S HN 0.794 nan 8.310 nan 0.000 0.454 221 I N 2.369 122.882 120.570 -0.094 0.000 2.978 221 I HA 0.072 4.243 4.170 0.003 0.000 0.293 221 I C -2.082 173.973 176.117 -0.102 0.000 1.218 221 I CA -0.578 60.650 61.300 -0.120 0.000 1.393 221 I CB -0.404 37.543 38.000 -0.089 0.000 1.394 221 I HN 0.451 nan 8.210 nan 0.000 0.541 222 P HA 0.100 nan 4.420 nan 0.000 0.275 222 P C -0.561 176.703 177.300 -0.060 0.000 1.228 222 P CA -0.495 62.556 63.100 -0.082 0.000 0.786 222 P CB 0.663 32.311 31.700 -0.086 0.000 0.927 223 S N 0.863 116.540 115.700 -0.040 0.000 2.549 223 S HA 0.368 4.839 4.470 0.003 0.000 0.286 223 S C 1.220 175.806 174.600 -0.022 0.000 1.314 223 S CA 0.156 58.338 58.200 -0.030 0.000 1.062 223 S CB -0.440 62.747 63.200 -0.022 0.000 0.865 223 S HN 1.004 nan 8.310 nan 0.000 0.498 224 G N 1.765 110.552 108.800 -0.021 0.000 2.176 224 G HA2 -0.296 3.666 3.960 0.003 0.000 0.252 224 G HA3 -0.296 3.666 3.960 0.003 0.000 0.252 224 G C 0.502 175.397 174.900 -0.008 0.000 1.024 224 G CA 0.299 45.392 45.100 -0.012 0.000 0.755 224 G HN 1.680 nan 8.290 nan 0.000 0.507 225 S N -0.714 114.971 115.700 -0.024 0.000 2.597 225 S HA 0.551 5.022 4.470 0.003 0.000 0.224 225 S C 1.487 176.070 174.600 -0.028 0.000 0.955 225 S CA 0.676 58.859 58.200 -0.028 0.000 0.933 225 S CB 0.689 63.843 63.200 -0.077 0.000 0.788 225 S HN 1.480 nan 8.310 nan 0.000 0.488 226 G N 0.912 109.699 108.800 -0.021 0.000 2.647 226 G HA2 0.445 4.406 3.960 0.003 0.000 0.271 226 G HA3 0.445 4.406 3.960 0.003 0.000 0.271 226 G C 0.969 175.869 174.900 0.001 0.000 1.300 226 G CA -0.109 44.980 45.100 -0.018 0.000 0.997 226 G HN 1.055 nan 8.290 nan 0.000 0.533 227 G N 0.495 109.296 108.800 0.002 0.000 2.652 227 G HA2 -0.416 3.546 3.960 0.003 0.000 0.318 227 G HA3 -0.416 3.546 3.960 0.003 0.000 0.318 227 G C 1.583 176.516 174.900 0.054 0.000 1.295 227 G CA 2.041 47.154 45.100 0.022 0.000 0.999 227 G HN 1.380 nan 8.290 nan 0.000 0.548 228 R N 0.481 121.036 120.500 0.092 0.000 2.211 228 R HA 0.038 4.379 4.340 0.003 0.000 0.240 228 R C 2.393 178.758 176.300 0.108 0.000 1.144 228 R CA 1.994 58.172 56.100 0.129 0.000 0.992 228 R CB -0.482 29.911 30.300 0.155 0.000 0.869 228 R HN 0.498 nan 8.270 nan 0.000 0.462 229 L N 1.441 122.715 121.223 0.084 0.000 2.599 229 L HA 0.144 4.486 4.340 0.003 0.000 0.230 229 L C 0.431 177.337 176.870 0.059 0.000 1.141 229 L CA -0.041 54.864 54.840 0.107 0.000 0.877 229 L CB -0.295 41.821 42.059 0.096 0.000 1.009 229 L HN 0.187 nan 8.230 nan 0.000 0.447 230 L N 0.916 122.149 121.223 0.018 0.000 3.829 230 L HA -0.306 4.035 4.340 0.003 0.000 0.440 230 L C 1.307 178.088 176.870 -0.148 0.000 1.192 230 L CA 0.435 55.248 54.840 -0.045 0.000 0.848 230 L CB -2.458 39.584 42.059 -0.029 0.000 1.744 230 L HN 0.544 nan 8.230 nan 0.000 0.920 231 G N -1.280 107.432 108.800 -0.147 0.000 2.200 231 G HA2 -0.341 3.621 3.960 0.003 0.000 0.267 231 G HA3 -0.341 3.621 3.960 0.003 0.000 0.267 231 G C 0.802 175.459 174.900 -0.405 0.000 0.993 231 G CA 0.836 45.803 45.100 -0.222 0.000 0.701 231 G HN 0.529 nan 8.290 nan 0.000 0.524 232 L N -2.507 118.402 121.223 -0.523 0.000 2.467 232 L HA 0.449 4.791 4.340 0.003 0.000 0.213 232 L C 0.755 177.016 176.870 -1.014 0.000 1.053 232 L CA 0.246 54.505 54.840 -0.968 0.000 0.847 232 L CB 0.089 41.325 42.059 -1.371 0.000 1.075 232 L HN 0.122 nan 8.230 nan 0.000 0.479 233 F N 0.069 119.932 119.950 -0.145 0.000 2.546 233 F HA 0.406 4.935 4.527 0.002 0.000 0.320 233 F C -1.632 174.124 175.800 -0.074 0.000 1.076 233 F CA -2.290 55.651 58.000 -0.099 0.000 0.928 233 F CB 0.491 39.445 39.000 -0.076 0.000 1.189 233 F HN -0.302 nan 8.300 nan 0.000 0.465 234 P HA -0.025 nan 4.420 nan 0.000 0.225 234 P C -0.681 176.651 177.300 0.054 0.000 1.156 234 P CA 1.186 64.316 63.100 0.050 0.000 0.787 234 P CB 0.174 31.894 31.700 0.034 0.000 0.802 235 D N -2.349 118.098 120.400 0.078 0.000 2.615 235 D HA 0.430 5.071 4.640 0.003 0.000 0.267 235 D C -0.558 175.758 176.300 0.027 0.000 1.236 235 D CA -1.073 52.952 54.000 0.041 0.000 0.839 235 D CB 0.124 40.935 40.800 0.018 0.000 1.380 235 D HN -0.147 nan 8.370 nan 0.000 0.433 236 A N 0.402 123.221 122.820 -0.001 0.000 2.503 236 A HA 0.175 4.496 4.320 0.003 0.000 0.263 236 A C 0.185 177.723 177.584 -0.077 0.000 1.360 236 A CA -0.420 51.595 52.037 -0.037 0.000 0.969 236 A CB -1.443 17.549 19.000 -0.014 0.000 1.000 236 A HN 0.474 nan 8.150 nan 0.000 0.530 237 N N 0.000 118.648 118.700 -0.086 0.000 1.763 237 N HA 0.000 4.742 4.740 0.003 0.000 0.220 237 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 237 N CB 0.000 38.449 38.487 -0.064 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667