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 3ag3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.497 177.584 -0.145 0.000 1.274 2 A CA 0.000 51.915 52.037 -0.203 0.000 0.836 2 A CB 0.000 18.872 19.000 -0.213 0.000 0.831 3 Y N -1.702 118.582 120.300 -0.026 0.000 2.576 3 Y HA 0.840 5.390 4.550 0.000 0.000 0.346 3 Y C -2.980 172.905 175.900 -0.025 0.000 1.018 3 Y CA -3.390 54.693 58.100 -0.029 0.000 1.050 3 Y CB 0.090 38.539 38.460 -0.018 0.000 1.280 3 Y HN 0.421 nan 8.280 nan 0.000 0.474 4 P HA 0.145 nan 4.420 nan 0.000 0.265 4 P C -0.206 177.154 177.300 0.100 0.000 1.193 4 P CA 0.453 63.595 63.100 0.070 0.000 0.765 4 P CB 0.313 32.050 31.700 0.062 0.000 0.823 5 M N -1.838 117.779 119.600 0.027 0.000 2.856 5 M HA -0.275 4.205 4.480 0.000 0.000 0.189 5 M C 0.348 176.661 176.300 0.022 0.000 0.612 5 M CA 0.856 56.174 55.300 0.030 0.000 0.673 5 M CB -1.512 31.123 32.600 0.059 0.000 2.440 5 M HN 0.519 nan 8.290 nan 0.000 0.437 6 Q N 1.109 120.853 119.800 -0.093 0.000 2.361 6 Q HA 0.200 4.540 4.340 0.000 0.000 0.276 6 Q C 0.741 176.670 176.000 -0.119 0.000 1.022 6 Q CA 0.177 55.858 55.803 -0.204 0.000 0.898 6 Q CB 0.708 29.015 28.738 -0.718 0.000 1.246 6 Q HN 0.606 nan 8.270 nan 0.000 0.410 7 L N 2.257 123.448 121.223 -0.053 0.000 2.500 7 L HA 0.361 4.701 4.340 0.000 0.000 0.219 7 L C 1.006 177.819 176.870 -0.094 0.000 1.057 7 L CA 0.416 55.230 54.840 -0.043 0.000 0.854 7 L CB 0.346 42.420 42.059 0.024 0.000 1.078 7 L HN 0.759 nan 8.230 nan 0.000 0.480 8 G N -1.035 107.714 108.800 -0.084 0.000 3.119 8 G HA2 0.422 4.382 3.960 0.000 0.000 0.206 8 G HA3 0.422 4.382 3.960 0.000 0.000 0.206 8 G C -1.012 173.765 174.900 -0.205 0.000 1.313 8 G CA -0.602 44.412 45.100 -0.143 0.000 1.010 8 G HN -0.187 nan 8.290 nan 0.000 0.578 9 F N 0.948 120.860 119.950 -0.064 0.000 2.506 9 F HA 0.202 4.729 4.527 0.000 0.000 0.351 9 F C 1.459 177.240 175.800 -0.031 0.000 1.136 9 F CA 0.011 57.964 58.000 -0.079 0.000 1.298 9 F CB 0.721 39.670 39.000 -0.085 0.000 1.145 9 F HN 0.254 nan 8.300 nan 0.000 0.593 10 Q N 1.774 121.676 119.800 0.171 0.000 2.326 10 Q HA -0.068 4.272 4.340 0.000 0.000 0.314 10 Q C -0.657 175.444 176.000 0.168 0.000 1.091 10 Q CA -0.114 55.778 55.803 0.148 0.000 0.974 10 Q CB 0.232 29.040 28.738 0.117 0.000 1.220 10 Q HN 0.455 nan 8.270 nan 0.000 0.398 11 D N 0.627 121.138 120.400 0.184 0.000 2.400 11 D HA 0.150 4.790 4.640 0.000 0.000 0.238 11 D C -0.486 175.858 176.300 0.073 0.000 1.157 11 D CA 0.211 54.288 54.000 0.129 0.000 0.889 11 D CB 0.540 41.420 40.800 0.132 0.000 1.199 11 D HN 0.578 nan 8.370 nan 0.000 0.436 12 A N 1.505 124.336 122.820 0.017 0.000 2.409 12 A HA 0.316 4.636 4.320 0.000 0.000 0.262 12 A C 1.033 178.586 177.584 -0.052 0.000 1.113 12 A CA -0.146 51.867 52.037 -0.041 0.000 0.790 12 A CB 0.364 19.323 19.000 -0.069 0.000 1.046 12 A HN 0.549 nan 8.150 nan 0.000 0.496 13 T N 1.008 115.485 114.554 -0.128 0.000 3.023 13 T HA 0.125 4.475 4.350 0.000 0.000 0.249 13 T C 0.890 175.457 174.700 -0.222 0.000 1.050 13 T CA 0.968 62.915 62.100 -0.255 0.000 1.088 13 T CB -0.082 68.432 68.868 -0.589 0.000 0.946 13 T HN 0.910 nan 8.240 nan 0.000 0.480 14 S N 0.924 116.524 115.700 -0.167 0.000 2.568 14 S HA 0.493 4.963 4.470 0.000 0.000 0.302 14 S C -2.592 171.958 174.600 -0.083 0.000 1.082 14 S CA -1.529 56.595 58.200 -0.126 0.000 1.009 14 S CB 2.251 65.376 63.200 -0.125 0.000 1.069 14 S HN -0.200 nan 8.310 nan 0.000 0.500 15 P HA 0.004 nan 4.420 nan 0.000 0.220 15 P C 1.266 178.545 177.300 -0.035 0.000 1.148 15 P CA 0.458 63.539 63.100 -0.032 0.000 0.803 15 P CB 0.015 31.703 31.700 -0.020 0.000 0.782 16 I N -1.212 119.327 120.570 -0.052 0.000 2.226 16 I HA -0.201 3.969 4.170 0.000 0.000 0.245 16 I C 2.141 178.209 176.117 -0.081 0.000 1.100 16 I CA 1.721 62.985 61.300 -0.059 0.000 1.374 16 I CB -1.224 36.738 38.000 -0.064 0.000 1.057 16 I HN 0.073 nan 8.210 nan 0.000 0.413 17 M N 1.027 120.566 119.600 -0.102 0.000 2.213 17 M HA -0.184 4.296 4.480 0.000 0.000 0.263 17 M C 2.007 178.219 176.300 -0.146 0.000 1.062 17 M CA 1.712 56.927 55.300 -0.142 0.000 1.105 17 M CB -0.370 32.142 32.600 -0.146 0.000 1.385 17 M HN 0.172 nan 8.290 nan 0.000 0.417 18 E N -0.480 119.660 120.200 -0.101 0.000 2.072 18 E HA -0.181 4.169 4.350 0.000 0.000 0.191 18 E C 1.950 178.472 176.600 -0.130 0.000 0.985 18 E CA 1.159 57.484 56.400 -0.124 0.000 0.801 18 E CB -0.224 29.471 29.700 -0.009 0.000 0.750 18 E HN 0.518 nan 8.360 nan 0.000 0.452 19 E N 0.913 121.113 120.200 -0.000 0.000 2.070 19 E HA -0.211 4.139 4.350 0.000 0.000 0.197 19 E C 2.266 178.889 176.600 0.039 0.000 1.004 19 E CA 0.978 57.418 56.400 0.067 0.000 0.805 19 E CB -0.267 29.450 29.700 0.028 0.000 0.744 19 E HN 0.339 nan 8.360 nan 0.000 0.451 20 L N 0.450 121.645 121.223 -0.047 0.000 2.093 20 L HA -0.157 4.183 4.340 0.000 0.000 0.208 20 L C 2.634 179.470 176.870 -0.057 0.000 1.085 20 L CA 0.650 55.473 54.840 -0.028 0.000 0.755 20 L CB -0.451 41.493 42.059 -0.192 0.000 0.904 20 L HN 0.113 nan 8.230 nan 0.000 0.435 21 L N -1.100 120.001 121.223 -0.202 0.000 2.042 21 L HA -0.246 4.094 4.340 0.000 0.000 0.210 21 L C 2.800 179.612 176.870 -0.098 0.000 1.076 21 L CA 1.130 55.867 54.840 -0.173 0.000 0.749 21 L CB -0.977 40.920 42.059 -0.269 0.000 0.893 21 L HN 0.371 nan 8.230 nan 0.000 0.432 22 H N -0.973 118.161 119.070 0.106 0.000 2.357 22 H HA -0.181 4.375 4.556 0.000 0.000 0.301 22 H C 2.093 177.514 175.328 0.155 0.000 1.082 22 H CA 1.615 57.730 56.048 0.112 0.000 1.342 22 H CB -0.571 29.240 29.762 0.083 0.000 1.389 22 H HN 0.322 nan 8.280 nan 0.000 0.511 23 F N 1.266 121.294 119.950 0.131 0.000 2.134 23 F HA -0.234 4.293 4.527 0.000 0.000 0.299 23 F C 2.927 178.832 175.800 0.174 0.000 1.097 23 F CA 1.582 59.657 58.000 0.126 0.000 1.264 23 F CB -0.202 38.843 39.000 0.075 0.000 1.001 23 F HN 0.217 nan 8.300 nan 0.000 0.479 24 H N -0.077 118.919 119.070 -0.123 0.000 2.387 24 H HA -0.167 4.389 4.556 0.000 0.000 0.299 24 H C 1.535 176.809 175.328 -0.090 0.000 1.090 24 H CA 1.849 57.806 56.048 -0.153 0.000 1.332 24 H CB -0.246 29.602 29.762 0.144 0.000 1.386 24 H HN 0.273 nan 8.280 nan 0.000 0.516 25 D N -0.393 119.958 120.400 -0.080 0.000 2.149 25 D HA -0.168 4.472 4.640 0.000 0.000 0.198 25 D C 2.129 178.370 176.300 -0.098 0.000 0.990 25 D CA 1.474 55.418 54.000 -0.094 0.000 0.839 25 D CB -0.532 40.320 40.800 0.087 0.000 0.948 25 D HN 0.609 nan 8.370 nan 0.000 0.460 26 H N 0.176 119.154 119.070 -0.153 0.000 2.326 26 H HA -0.043 4.513 4.556 0.000 0.000 0.301 26 H C 1.751 176.944 175.328 -0.225 0.000 1.081 26 H CA 2.369 58.344 56.048 -0.121 0.000 1.334 26 H CB -0.195 29.539 29.762 -0.046 0.000 1.385 26 H HN -0.062 nan 8.280 nan 0.000 0.504 27 T N 1.031 115.334 114.554 -0.419 0.000 2.821 27 T HA -0.110 4.240 4.350 0.000 0.000 0.267 27 T C 1.957 176.388 174.700 -0.448 0.000 1.046 27 T CA 1.160 62.960 62.100 -0.499 0.000 1.139 27 T CB -0.361 68.162 68.868 -0.574 0.000 0.871 27 T HN 0.209 nan 8.240 nan 0.000 0.454 28 L N 0.872 121.766 121.223 -0.547 0.000 2.141 28 L HA 0.180 4.520 4.340 0.000 0.000 0.209 28 L C 2.276 178.865 176.870 -0.467 0.000 1.094 28 L CA 1.480 55.944 54.840 -0.628 0.000 0.763 28 L CB -0.662 40.916 42.059 -0.803 0.000 0.908 28 L HN 0.238 nan 8.230 nan 0.000 0.437 29 M N -1.096 118.362 119.600 -0.238 0.000 2.086 29 M HA -0.242 4.238 4.480 0.000 0.000 0.261 29 M C 2.165 178.423 176.300 -0.069 0.000 1.067 29 M CA 2.032 57.309 55.300 -0.039 0.000 1.116 29 M CB -0.158 32.427 32.600 -0.024 0.000 1.348 29 M HN 0.317 nan 8.290 nan 0.000 0.407 30 I N -0.656 119.799 120.570 -0.191 0.000 2.226 30 I HA -0.261 3.909 4.170 0.000 0.000 0.245 30 I C 2.210 178.253 176.117 -0.123 0.000 1.100 30 I CA 0.883 62.087 61.300 -0.159 0.000 1.374 30 I CB -0.432 37.429 38.000 -0.232 0.000 1.057 30 I HN 0.130 nan 8.210 nan 0.000 0.413 31 V N 0.551 120.346 119.914 -0.198 0.000 2.343 31 V HA -0.286 3.834 4.120 0.000 0.000 0.247 31 V C 2.244 178.280 176.094 -0.097 0.000 1.051 31 V CA 2.001 64.190 62.300 -0.186 0.000 1.036 31 V CB -0.640 31.002 31.823 -0.302 0.000 0.654 31 V HN 0.303 nan 8.190 nan 0.000 0.451 32 F N -1.226 118.680 119.950 -0.072 0.000 2.146 32 F HA -0.181 4.346 4.527 0.000 0.000 0.298 32 F C 2.255 178.029 175.800 -0.043 0.000 1.096 32 F CA 0.797 58.766 58.000 -0.052 0.000 1.275 32 F CB -0.202 38.766 39.000 -0.054 0.000 1.008 32 F HN 0.133 nan 8.300 nan 0.000 0.480 33 L N 0.384 121.712 121.223 0.175 0.000 2.017 33 L HA -0.218 4.122 4.340 0.000 0.000 0.208 33 L C 2.190 179.093 176.870 0.055 0.000 1.073 33 L CA 1.731 56.620 54.840 0.081 0.000 0.745 33 L CB -1.057 41.025 42.059 0.039 0.000 0.894 33 L HN 0.121 nan 8.230 nan 0.000 0.432 34 I N -0.904 119.685 120.570 0.033 0.000 2.202 34 I HA -0.301 3.869 4.170 0.000 0.000 0.242 34 I C 2.553 178.688 176.117 0.030 0.000 1.091 34 I CA 1.409 62.720 61.300 0.018 0.000 1.368 34 I CB -0.461 37.533 38.000 -0.009 0.000 1.058 34 I HN 0.323 nan 8.210 nan 0.000 0.410 35 S N 0.482 116.208 115.700 0.044 0.000 2.382 35 S HA -0.198 4.272 4.470 0.000 0.000 0.228 35 S C 2.129 176.768 174.600 0.065 0.000 1.027 35 S CA 1.388 59.617 58.200 0.049 0.000 0.991 35 S CB -0.820 62.421 63.200 0.068 0.000 0.823 35 S HN 0.571 nan 8.310 nan 0.000 0.469 36 S N 1.668 117.418 115.700 0.083 0.000 2.414 36 S HA 0.097 4.567 4.470 0.000 0.000 0.227 36 S C 1.834 176.490 174.600 0.094 0.000 1.022 36 S CA 0.669 58.913 58.200 0.074 0.000 0.958 36 S CB -0.732 62.496 63.200 0.047 0.000 0.797 36 S HN 0.393 nan 8.310 nan 0.000 0.493 37 L N 1.474 122.746 121.223 0.082 0.000 2.046 37 L HA 0.040 4.380 4.340 0.000 0.000 0.208 37 L C 2.528 179.462 176.870 0.107 0.000 1.077 37 L CA 1.290 56.197 54.840 0.111 0.000 0.747 37 L CB -0.389 41.715 42.059 0.075 0.000 0.896 37 L HN 0.228 nan 8.230 nan 0.000 0.432 38 V N -0.706 119.238 119.914 0.050 0.000 2.427 38 V HA -0.249 3.871 4.120 0.000 0.000 0.248 38 V C 2.340 178.446 176.094 0.020 0.000 1.051 38 V CA 1.580 63.888 62.300 0.013 0.000 1.048 38 V CB -0.445 31.369 31.823 -0.016 0.000 0.666 38 V HN 0.450 nan 8.190 nan 0.000 0.456 39 L N -0.622 120.629 121.223 0.047 0.000 2.083 39 L HA -0.174 4.166 4.340 0.000 0.000 0.209 39 L C 2.265 179.172 176.870 0.062 0.000 1.083 39 L CA 2.064 56.930 54.840 0.042 0.000 0.752 39 L CB -0.845 41.247 42.059 0.055 0.000 0.899 39 L HN 0.473 nan 8.230 nan 0.000 0.433 40 Y N -0.031 120.264 120.300 -0.008 0.000 2.133 40 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 40 Y C 2.315 178.212 175.900 -0.005 0.000 1.134 40 Y CA 1.996 60.092 58.100 -0.005 0.000 1.133 40 Y CB -0.407 38.051 38.460 -0.003 0.000 0.987 40 Y HN 0.197 nan 8.280 nan 0.000 0.502 41 I N -0.143 120.339 120.570 -0.147 0.000 2.208 41 I HA -0.346 3.824 4.170 0.000 0.000 0.245 41 I C 2.422 178.416 176.117 -0.205 0.000 1.097 41 I CA 1.597 62.767 61.300 -0.217 0.000 1.363 41 I CB -0.456 37.508 38.000 -0.060 0.000 1.051 41 I HN 0.247 nan 8.210 nan 0.000 0.413 42 I N 0.593 121.086 120.570 -0.129 0.000 2.118 42 I HA -0.384 3.786 4.170 0.000 0.000 0.241 42 I C 2.797 178.832 176.117 -0.137 0.000 1.070 42 I CA 2.093 63.329 61.300 -0.107 0.000 1.327 42 I CB -0.421 37.540 38.000 -0.065 0.000 1.034 42 I HN 0.366 nan 8.210 nan 0.000 0.405 43 S N 0.839 116.438 115.700 -0.169 0.000 2.399 43 S HA -0.197 4.273 4.470 0.000 0.000 0.231 43 S C 1.964 176.429 174.600 -0.225 0.000 1.022 43 S CA 1.057 59.161 58.200 -0.159 0.000 0.983 43 S CB -0.728 62.407 63.200 -0.108 0.000 0.803 43 S HN 0.382 nan 8.310 nan 0.000 0.480 44 L N 0.972 121.962 121.223 -0.388 0.000 2.093 44 L HA 0.174 4.514 4.340 0.000 0.000 0.208 44 L C 2.355 179.123 176.870 -0.170 0.000 1.085 44 L CA 1.649 56.283 54.840 -0.343 0.000 0.755 44 L CB -0.748 41.007 42.059 -0.506 0.000 0.904 44 L HN 0.213 nan 8.230 nan 0.000 0.435 45 M N -1.050 118.463 119.600 -0.144 0.000 2.358 45 M HA -0.093 4.387 4.480 0.000 0.000 0.264 45 M C 1.782 178.045 176.300 -0.061 0.000 1.064 45 M CA 1.365 56.617 55.300 -0.081 0.000 1.093 45 M CB -0.826 31.733 32.600 -0.069 0.000 1.401 45 M HN 0.276 nan 8.290 nan 0.000 0.440 46 L N -0.460 120.719 121.223 -0.072 0.000 2.728 46 L HA 0.088 4.428 4.340 0.000 0.000 0.238 46 L C 0.800 177.645 176.870 -0.041 0.000 1.143 46 L CA 0.151 54.961 54.840 -0.049 0.000 0.937 46 L CB -0.110 41.920 42.059 -0.048 0.000 1.225 46 L HN 0.254 nan 8.230 nan 0.000 0.507 47 T N -4.570 109.956 114.554 -0.047 0.000 3.331 47 T HA 0.174 4.524 4.350 0.000 0.000 0.282 47 T C 0.238 174.927 174.700 -0.020 0.000 1.010 47 T CA -0.278 61.803 62.100 -0.033 0.000 0.928 47 T CB 0.349 69.194 68.868 -0.038 0.000 1.154 47 T HN -0.020 nan 8.240 nan 0.000 0.516 48 T N 0.500 115.045 114.554 -0.015 0.000 2.912 48 T HA 0.404 4.754 4.350 0.000 0.000 0.299 48 T C 0.385 175.085 174.700 -0.001 0.000 1.052 48 T CA -0.735 61.362 62.100 -0.005 0.000 0.996 48 T CB 1.387 70.253 68.868 -0.002 0.000 1.070 48 T HN -0.139 nan 8.240 nan 0.000 0.465 49 K N 2.865 123.267 120.400 0.002 0.000 2.432 49 K HA 0.223 4.543 4.320 0.000 0.000 0.196 49 K C 0.769 177.374 176.600 0.009 0.000 1.038 49 K CA 0.172 56.462 56.287 0.005 0.000 0.986 49 K CB -0.230 32.272 32.500 0.004 0.000 0.782 49 K HN 0.582 nan 8.250 nan 0.000 0.485 50 L N 2.000 123.229 121.223 0.011 0.000 2.456 50 L HA 0.022 4.362 4.340 0.000 0.000 0.272 50 L C 0.810 177.698 176.870 0.030 0.000 1.189 50 L CA 0.162 55.012 54.840 0.017 0.000 0.846 50 L CB 0.395 42.464 42.059 0.016 0.000 1.111 50 L HN 0.102 nan 8.230 nan 0.000 0.475 51 T N -1.111 113.466 114.554 0.039 0.000 2.916 51 T HA 0.469 4.819 4.350 0.000 0.000 0.292 51 T C -0.891 173.884 174.700 0.124 0.000 1.055 51 T CA -0.760 61.379 62.100 0.066 0.000 1.009 51 T CB 1.841 70.738 68.868 0.048 0.000 1.118 51 T HN 0.763 nan 8.240 nan 0.000 0.497 52 H N 0.769 119.842 119.070 0.005 0.000 3.287 52 H HA 0.383 4.939 4.556 0.000 0.000 0.330 52 H C -0.163 175.170 175.328 0.008 0.000 1.064 52 H CA -0.572 55.480 56.048 0.007 0.000 1.544 52 H CB 1.230 30.998 29.762 0.009 0.000 1.918 52 H HN 0.920 nan 8.280 nan 0.000 0.477 53 T N 0.707 115.361 114.554 0.167 0.000 3.058 53 T HA 0.145 4.495 4.350 0.000 0.000 0.278 53 T C 0.707 175.417 174.700 0.018 0.000 0.974 53 T CA 0.157 62.275 62.100 0.030 0.000 0.893 53 T CB 0.132 69.022 68.868 0.036 0.000 1.138 53 T HN 0.406 nan 8.240 nan 0.000 0.529 54 S N 1.319 117.071 115.700 0.087 0.000 2.645 54 S HA 0.437 4.907 4.470 0.000 0.000 0.266 54 S C 0.233 174.817 174.600 -0.026 0.000 1.258 54 S CA -0.480 57.759 58.200 0.065 0.000 0.990 54 S CB 0.293 63.578 63.200 0.142 0.000 0.967 54 S HN 0.216 nan 8.310 nan 0.000 0.556 55 T N 2.570 117.123 114.554 -0.001 0.000 2.908 55 T HA 0.185 4.535 4.350 0.000 0.000 0.301 55 T C 0.001 174.677 174.700 -0.041 0.000 1.019 55 T CA 0.561 62.647 62.100 -0.023 0.000 1.152 55 T CB -0.477 68.390 68.868 -0.002 0.000 0.966 55 T HN 0.509 nan 8.240 nan 0.000 0.540 56 M N 3.038 122.593 119.600 -0.075 0.000 2.336 56 M HA 0.312 4.792 4.480 0.000 0.000 0.342 56 M C 0.246 176.527 176.300 -0.032 0.000 1.128 56 M CA -0.869 54.387 55.300 -0.073 0.000 1.016 56 M CB 1.299 33.818 32.600 -0.135 0.000 1.665 56 M HN 0.461 nan 8.290 nan 0.000 0.445 57 D N 1.852 122.240 120.400 -0.020 0.000 2.348 57 D HA 0.267 4.907 4.640 0.000 0.000 0.253 57 D C 0.092 176.358 176.300 -0.056 0.000 1.161 57 D CA 0.152 54.135 54.000 -0.028 0.000 0.876 57 D CB 1.553 42.340 40.800 -0.021 0.000 1.160 57 D HN 0.809 nan 8.370 nan 0.000 0.459 58 A N 3.983 126.764 122.820 -0.066 0.000 2.197 58 A HA -0.030 4.290 4.320 0.000 0.000 0.210 58 A C 1.137 178.616 177.584 -0.176 0.000 1.180 58 A CA 0.079 52.050 52.037 -0.110 0.000 0.846 58 A CB 0.182 19.153 19.000 -0.049 0.000 0.884 58 A HN 0.502 nan 8.150 nan 0.000 0.487 59 Q N 0.864 120.590 119.800 -0.124 0.000 2.472 59 Q HA 0.388 4.728 4.340 0.000 0.000 0.227 59 Q C -0.222 175.695 176.000 -0.138 0.000 1.156 59 Q CA 0.625 56.349 55.803 -0.132 0.000 0.924 59 Q CB 0.066 28.756 28.738 -0.080 0.000 1.354 59 Q HN 0.607 nan 8.270 nan 0.000 0.525 60 E N 1.030 121.111 120.200 -0.197 0.000 1.920 60 E HA -0.048 4.302 4.350 0.000 0.000 0.250 60 E C 0.619 177.060 176.600 -0.266 0.000 1.075 60 E CA 0.378 56.678 56.400 -0.167 0.000 1.683 60 E CB -0.624 29.006 29.700 -0.117 0.000 3.768 60 E HN 0.179 nan 8.360 nan 0.000 0.959 61 V N 1.856 121.538 119.914 -0.387 0.000 2.548 61 V HA -0.109 4.011 4.120 0.000 0.000 0.249 61 V C 1.528 177.014 176.094 -1.013 0.000 1.055 61 V CA 2.231 64.163 62.300 -0.614 0.000 1.065 61 V CB -0.116 31.312 31.823 -0.658 0.000 0.681 61 V HN 0.305 nan 8.190 nan 0.000 0.462 62 E N -0.567 119.108 120.200 -0.876 0.000 2.274 62 E HA -0.147 4.203 4.350 0.000 0.000 0.194 62 E C 2.100 178.455 176.600 -0.408 0.000 0.996 62 E CA 1.458 57.355 56.400 -0.840 0.000 0.840 62 E CB -0.211 29.270 29.700 -0.366 0.000 0.772 62 E HN 0.613 nan 8.360 nan 0.000 0.491 63 T N 2.010 116.395 114.554 -0.281 0.000 2.652 63 T HA -0.152 4.198 4.350 0.000 0.000 0.267 63 T C 1.933 176.584 174.700 -0.082 0.000 1.039 63 T CA 0.912 62.931 62.100 -0.135 0.000 1.153 63 T CB -0.054 68.754 68.868 -0.100 0.000 0.863 63 T HN 0.104 nan 8.240 nan 0.000 0.428 64 I N 0.602 121.106 120.570 -0.110 0.000 2.252 64 I HA -0.091 4.079 4.170 0.000 0.000 0.245 64 I C 2.199 178.410 176.117 0.157 0.000 1.102 64 I CA 1.158 62.466 61.300 0.014 0.000 1.385 64 I CB -1.125 36.889 38.000 0.022 0.000 1.064 64 I HN 0.599 nan 8.210 nan 0.000 0.414 65 W N 2.120 123.427 121.300 0.011 0.000 3.377 65 W HA 0.115 4.775 4.660 0.000 0.000 0.277 65 W C 1.699 178.224 176.519 0.010 0.000 1.311 65 W CA 0.590 57.941 57.345 0.011 0.000 1.703 65 W CB -1.573 27.893 29.460 0.011 0.000 1.095 65 W HN 0.164 nan 8.180 nan 0.000 0.715 66 T N -3.497 111.212 114.554 0.259 0.000 3.058 66 T HA 0.054 4.404 4.350 0.000 0.000 0.247 66 T C 1.612 176.375 174.700 0.106 0.000 0.987 66 T CA 0.644 62.846 62.100 0.170 0.000 1.062 66 T CB -0.504 68.439 68.868 0.125 0.000 1.048 66 T HN -0.057 nan 8.240 nan 0.000 0.468 67 I N 1.650 122.268 120.570 0.080 0.000 2.252 67 I HA 0.097 4.267 4.170 0.000 0.000 0.245 67 I C 2.286 178.443 176.117 0.066 0.000 1.102 67 I CA 0.545 61.880 61.300 0.058 0.000 1.385 67 I CB -1.364 36.659 38.000 0.038 0.000 1.064 67 I HN 0.216 nan 8.210 nan 0.000 0.414 68 L N 0.783 122.056 121.223 0.084 0.000 2.017 68 L HA -0.098 4.242 4.340 0.000 0.000 0.208 68 L C -0.197 176.715 176.870 0.070 0.000 1.073 68 L CA 2.311 57.197 54.840 0.077 0.000 0.745 68 L CB -2.175 39.938 42.059 0.091 0.000 0.894 68 L HN 0.142 nan 8.230 nan 0.000 0.432 69 P HA -0.152 nan 4.420 nan 0.000 0.215 69 P C 1.567 178.900 177.300 0.055 0.000 1.153 69 P CA 1.790 64.926 63.100 0.060 0.000 0.853 69 P CB -0.055 31.683 31.700 0.064 0.000 0.788 70 A N -0.553 122.303 122.820 0.060 0.000 1.908 70 A HA -0.210 4.110 4.320 0.000 0.000 0.218 70 A C 2.217 179.831 177.584 0.050 0.000 1.181 70 A CA 1.621 53.689 52.037 0.052 0.000 0.627 70 A CB -1.701 17.329 19.000 0.049 0.000 0.818 70 A HN 0.117 nan 8.150 nan 0.000 0.445 71 I N -0.413 120.187 120.570 0.050 0.000 2.226 71 I HA -0.268 3.902 4.170 0.000 0.000 0.245 71 I C 2.273 178.423 176.117 0.055 0.000 1.100 71 I CA 1.391 62.721 61.300 0.050 0.000 1.374 71 I CB -0.330 37.698 38.000 0.047 0.000 1.057 71 I HN 0.316 nan 8.210 nan 0.000 0.413 72 I N 0.442 121.040 120.570 0.048 0.000 2.286 72 I HA -0.298 3.872 4.170 0.000 0.000 0.248 72 I C 2.405 178.553 176.117 0.051 0.000 1.115 72 I CA 1.384 62.708 61.300 0.040 0.000 1.392 72 I CB -0.297 37.715 38.000 0.020 0.000 1.065 72 I HN 0.206 nan 8.210 nan 0.000 0.418 73 L N 0.249 121.504 121.223 0.053 0.000 2.083 73 L HA -0.205 4.135 4.340 0.000 0.000 0.209 73 L C 2.500 179.421 176.870 0.085 0.000 1.083 73 L CA 1.436 56.314 54.840 0.064 0.000 0.752 73 L CB -0.464 41.628 42.059 0.056 0.000 0.899 73 L HN 0.212 nan 8.230 nan 0.000 0.433 74 I N -0.641 119.974 120.570 0.075 0.000 2.315 74 I HA -0.268 3.902 4.170 0.000 0.000 0.248 74 I C 2.112 178.293 176.117 0.107 0.000 1.117 74 I CA 0.765 62.112 61.300 0.078 0.000 1.404 74 I CB -0.127 37.908 38.000 0.060 0.000 1.071 74 I HN 0.197 nan 8.210 nan 0.000 0.419 75 L N 0.112 121.409 121.223 0.123 0.000 2.275 75 L HA -0.113 4.227 4.340 0.000 0.000 0.215 75 L C 2.231 179.301 176.870 0.333 0.000 1.119 75 L CA 1.692 56.646 54.840 0.190 0.000 0.790 75 L CB -0.833 41.331 42.059 0.175 0.000 0.919 75 L HN 0.237 nan 8.230 nan 0.000 0.443 76 I N -0.981 119.747 120.570 0.263 0.000 2.339 76 I HA -0.155 4.015 4.170 0.000 0.000 0.245 76 I C 2.557 178.880 176.117 0.344 0.000 1.096 76 I CA 0.904 62.428 61.300 0.372 0.000 1.408 76 I CB -0.450 37.681 38.000 0.219 0.000 1.092 76 I HN 0.135 nan 8.210 nan 0.000 0.423 77 A N 0.928 123.866 122.820 0.196 0.000 1.940 77 A HA -0.182 4.138 4.320 0.000 0.000 0.219 77 A C 2.183 179.808 177.584 0.069 0.000 1.176 77 A CA 1.494 53.602 52.037 0.118 0.000 0.631 77 A CB -0.636 18.416 19.000 0.088 0.000 0.814 77 A HN 0.273 nan 8.150 nan 0.000 0.446 78 L N 0.111 121.382 121.223 0.080 0.000 1.994 78 L HA -0.071 4.269 4.340 0.000 0.000 0.208 78 L C -0.363 176.500 176.870 -0.012 0.000 1.071 78 L CA 2.303 57.165 54.840 0.035 0.000 0.745 78 L CB -1.687 40.398 42.059 0.043 0.000 0.892 78 L HN 0.253 nan 8.230 nan 0.000 0.431 79 P HA -0.089 nan 4.420 nan 0.000 0.221 79 P C 1.949 179.022 177.300 -0.378 0.000 1.150 79 P CA 1.191 64.225 63.100 -0.111 0.000 0.800 79 P CB 0.108 31.807 31.700 -0.001 0.000 0.787 80 S N -0.273 115.145 115.700 -0.470 0.000 2.356 80 S HA -0.085 4.385 4.470 0.000 0.000 0.223 80 S C 1.905 176.294 174.600 -0.351 0.000 1.032 80 S CA 1.015 58.747 58.200 -0.779 0.000 1.005 80 S CB -0.882 62.143 63.200 -0.292 0.000 0.867 80 S HN 0.024 nan 8.310 nan 0.000 0.449 81 L N 0.965 122.111 121.223 -0.129 0.000 2.240 81 L HA 0.086 4.426 4.340 0.000 0.000 0.211 81 L C 2.752 179.668 176.870 0.077 0.000 1.106 81 L CA 0.883 55.734 54.840 0.019 0.000 0.793 81 L CB -0.489 41.643 42.059 0.121 0.000 0.927 81 L HN 0.330 nan 8.230 nan 0.000 0.446 82 R N 1.191 121.683 120.500 -0.014 0.000 2.083 82 R HA -0.201 4.139 4.340 0.000 0.000 0.237 82 R C 2.245 178.533 176.300 -0.019 0.000 1.137 82 R CA 1.779 57.880 56.100 0.001 0.000 0.951 82 R CB -0.287 29.989 30.300 -0.039 0.000 0.851 82 R HN 0.284 nan 8.270 nan 0.000 0.434 83 I N 0.810 121.308 120.570 -0.119 0.000 2.179 83 I HA -0.281 3.889 4.170 0.000 0.000 0.242 83 I C 2.433 178.480 176.117 -0.116 0.000 1.088 83 I CA 0.768 61.992 61.300 -0.128 0.000 1.357 83 I CB -0.344 37.533 38.000 -0.205 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 L N 0.320 121.449 121.223 -0.157 0.000 2.013 84 L HA -0.275 4.065 4.340 0.000 0.000 0.212 84 L C 2.398 179.109 176.870 -0.266 0.000 1.073 84 L CA 2.106 56.809 54.840 -0.228 0.000 0.753 84 L CB -0.839 41.038 42.059 -0.302 0.000 0.890 84 L HN 0.144 nan 8.230 nan 0.000 0.432 85 Y N -0.982 119.278 120.300 -0.067 0.000 2.314 85 Y HA -0.202 4.348 4.550 0.000 0.000 0.293 85 Y C 2.608 178.480 175.900 -0.045 0.000 1.129 85 Y CA 1.699 59.769 58.100 -0.049 0.000 1.201 85 Y CB -0.280 38.152 38.460 -0.046 0.000 0.999 85 Y HN 0.321 nan 8.280 nan 0.000 0.541 86 M N -0.210 119.434 119.600 0.073 0.000 2.080 86 M HA -0.300 4.180 4.480 0.000 0.000 0.260 86 M C 1.802 178.097 176.300 -0.007 0.000 1.068 86 M CA 2.047 57.362 55.300 0.025 0.000 1.109 86 M CB -0.201 32.401 32.600 0.004 0.000 1.342 86 M HN 0.291 nan 8.290 nan 0.000 0.405 87 M N -0.194 119.382 119.600 -0.040 0.000 2.213 87 M HA -0.186 4.294 4.480 0.000 0.000 0.263 87 M C 1.547 177.817 176.300 -0.049 0.000 1.062 87 M CA 1.978 57.246 55.300 -0.053 0.000 1.105 87 M CB -0.746 31.808 32.600 -0.076 0.000 1.385 87 M HN 0.345 nan 8.290 nan 0.000 0.417 88 D N 0.510 120.876 120.400 -0.058 0.000 2.317 88 D HA -0.028 4.612 4.640 0.000 0.000 0.211 88 D C 0.200 176.497 176.300 -0.005 0.000 0.966 88 D CA 0.429 54.401 54.000 -0.048 0.000 0.876 88 D CB 0.295 41.043 40.800 -0.087 0.000 0.927 88 D HN 0.321 nan 8.370 nan 0.000 0.519 89 E N -0.080 120.128 120.200 0.013 0.000 2.390 89 E HA 0.153 4.503 4.350 0.000 0.000 0.261 89 E C 0.067 176.671 176.600 0.006 0.000 1.076 89 E CA -0.422 55.992 56.400 0.023 0.000 0.905 89 E CB 1.187 30.901 29.700 0.023 0.000 0.984 89 E HN 0.210 nan 8.360 nan 0.000 0.427 90 I N 3.226 123.800 120.570 0.006 0.000 2.741 90 I HA -0.165 4.005 4.170 0.000 0.000 0.288 90 I C 1.265 177.379 176.117 -0.004 0.000 1.192 90 I CA 0.628 61.928 61.300 -0.001 0.000 1.426 90 I CB 0.119 38.120 38.000 0.001 0.000 1.367 90 I HN 0.519 nan 8.210 nan 0.000 0.563 91 N N 5.025 123.719 118.700 -0.009 0.000 2.397 91 N HA 0.031 4.771 4.740 0.000 0.000 0.190 91 N C -0.369 175.136 175.510 -0.009 0.000 1.099 91 N CA -0.012 53.031 53.050 -0.011 0.000 0.876 91 N CB 0.142 38.618 38.487 -0.018 0.000 1.143 91 N HN 0.577 nan 8.380 nan 0.000 0.468 92 N N 2.399 121.094 118.700 -0.008 0.000 2.527 92 N HA -0.084 4.656 4.740 0.000 0.000 0.293 92 N C -2.607 172.899 175.510 -0.007 0.000 1.283 92 N CA 0.505 53.552 53.050 -0.006 0.000 0.702 92 N CB -0.353 38.134 38.487 0.000 0.000 0.937 92 N HN 0.335 nan 8.380 nan 0.000 0.536 93 P HA 0.225 nan 4.420 nan 0.000 0.276 93 P C 0.181 177.481 177.300 -0.001 0.000 1.244 93 P CA -0.312 62.779 63.100 -0.016 0.000 0.801 93 P CB 0.863 32.545 31.700 -0.030 0.000 1.006 94 S N -0.173 115.531 115.700 0.007 0.000 2.517 94 S HA 0.188 4.658 4.470 0.000 0.000 0.214 94 S C 0.435 175.070 174.600 0.058 0.000 0.991 94 S CA 0.079 58.304 58.200 0.041 0.000 0.906 94 S CB -0.288 62.941 63.200 0.049 0.000 0.789 94 S HN 0.417 nan 8.310 nan 0.000 0.513 95 L N 0.832 122.066 121.223 0.019 0.000 2.466 95 L HA 0.576 4.916 4.340 0.000 0.000 0.258 95 L C -1.459 175.395 176.870 -0.027 0.000 0.973 95 L CA 0.062 54.920 54.840 0.029 0.000 0.826 95 L CB 1.963 44.042 42.059 0.034 0.000 1.372 95 L HN -0.188 nan 8.230 nan 0.000 0.409 96 T N 3.259 117.787 114.554 -0.043 0.000 2.824 96 T HA 0.775 5.125 4.350 0.000 0.000 0.282 96 T C -1.083 173.546 174.700 -0.118 0.000 0.993 96 T CA -0.388 61.659 62.100 -0.088 0.000 0.967 96 T CB 1.579 70.393 68.868 -0.091 0.000 0.960 96 T HN 0.409 nan 8.240 nan 0.000 0.441 97 V N 3.673 123.463 119.914 -0.208 0.000 2.680 97 V HA 0.527 4.647 4.120 0.000 0.000 0.309 97 V C -0.259 175.645 176.094 -0.316 0.000 1.052 97 V CA -1.050 61.036 62.300 -0.356 0.000 0.908 97 V CB 2.167 33.664 31.823 -0.542 0.000 1.001 97 V HN 0.716 nan 8.190 nan 0.000 0.431 98 K N 1.347 121.580 120.400 -0.279 0.000 2.156 98 K HA 0.696 5.016 4.320 0.000 0.000 0.254 98 K C -0.516 175.895 176.600 -0.315 0.000 0.950 98 K CA -0.427 55.700 56.287 -0.266 0.000 0.849 98 K CB 1.990 34.381 32.500 -0.182 0.000 1.100 98 K HN 0.735 nan 8.250 nan 0.000 0.434 99 T N 2.398 116.698 114.554 -0.422 0.000 2.841 99 T HA 0.515 4.865 4.350 0.000 0.000 0.283 99 T C -1.040 173.471 174.700 -0.316 0.000 1.000 99 T CA -0.865 60.917 62.100 -0.530 0.000 0.977 99 T CB 0.593 68.947 68.868 -0.857 0.000 0.979 99 T HN 0.310 nan 8.240 nan 0.000 0.446 100 M N 3.782 123.227 119.600 -0.258 0.000 2.227 100 M HA 0.425 4.905 4.480 0.000 0.000 0.335 100 M C 0.732 176.793 176.300 -0.400 0.000 1.053 100 M CA -0.655 54.474 55.300 -0.286 0.000 0.973 100 M CB 1.020 33.414 32.600 -0.343 0.000 1.623 100 M HN 0.801 nan 8.290 nan 0.000 0.434 101 G N 2.884 111.375 108.800 -0.515 0.000 2.476 101 G HA2 0.550 4.510 3.960 0.000 0.000 0.269 101 G HA3 0.550 4.510 3.960 0.000 0.000 0.269 101 G C -0.540 173.508 174.900 -1.419 0.000 1.195 101 G CA -0.186 44.170 45.100 -1.240 0.000 0.843 101 G HN 0.788 nan 8.290 nan 0.000 0.545 102 H N -0.223 117.982 119.070 -1.441 0.000 3.008 102 H HA 0.252 4.808 4.556 0.000 0.000 0.354 102 H C -0.738 173.938 175.328 -1.088 0.000 1.252 102 H CA -0.645 54.750 56.048 -1.088 0.000 1.117 102 H CB 1.740 30.658 29.762 -1.407 0.000 1.857 102 H HN 0.428 nan 8.280 nan 0.000 0.547 103 Q N 1.248 120.619 119.800 -0.716 0.000 2.323 103 Q HA 0.115 4.455 4.340 0.000 0.000 0.257 103 Q C -0.765 174.872 176.000 -0.605 0.000 1.022 103 Q CA 0.066 55.044 55.803 -1.375 0.000 0.919 103 Q CB 1.136 28.713 28.738 -1.934 0.000 1.220 103 Q HN 0.339 nan 8.270 nan 0.000 0.427 104 W N 5.504 126.892 121.300 0.146 0.000 2.516 104 W HA 0.273 4.933 4.660 0.000 0.000 0.293 104 W C -0.872 175.659 176.519 0.021 0.000 1.006 104 W CA -0.615 56.737 57.345 0.011 0.000 1.483 104 W CB 0.533 30.085 29.460 0.154 0.000 1.316 104 W HN 0.625 nan 8.180 nan 0.000 0.411 105 Y N -0.246 119.871 120.300 -0.305 0.000 2.774 105 Y HA 0.587 5.137 4.550 0.000 0.000 0.346 105 Y C -1.937 173.685 175.900 -0.462 0.000 1.222 105 Y CA -2.325 55.541 58.100 -0.391 0.000 1.088 105 Y CB 0.618 38.515 38.460 -0.940 0.000 1.354 105 Y HN 0.069 nan 8.280 nan 0.000 0.455 106 W N 1.796 123.112 121.300 0.027 0.000 2.639 106 W HA 0.761 5.421 4.660 0.000 0.000 0.347 106 W C -0.494 175.990 176.519 -0.059 0.000 1.067 106 W CA -0.533 56.743 57.345 -0.115 0.000 1.218 106 W CB 2.315 31.740 29.460 -0.057 0.000 1.393 106 W HN 0.725 nan 8.180 nan 0.000 0.557 107 S N 0.728 116.437 115.700 0.015 0.000 2.607 107 S HA 0.758 5.228 4.470 0.000 0.000 0.303 107 S C -1.527 172.722 174.600 -0.585 0.000 1.086 107 S CA -0.784 57.369 58.200 -0.078 0.000 0.995 107 S CB 1.495 64.793 63.200 0.163 0.000 1.084 107 S HN 0.389 nan 8.310 nan 0.000 0.507 108 Y N -0.306 119.848 120.300 -0.244 0.000 2.512 108 Y HA 0.554 5.104 4.550 0.000 0.000 0.348 108 Y C -0.184 175.569 175.900 -0.245 0.000 0.990 108 Y CA -0.782 57.120 58.100 -0.331 0.000 1.033 108 Y CB 2.225 40.417 38.460 -0.446 0.000 1.259 108 Y HN 0.721 nan 8.280 nan 0.000 0.461 109 E N 2.305 122.496 120.200 -0.015 0.000 2.246 109 E HA 0.359 4.709 4.350 0.000 0.000 0.266 109 E C -1.919 174.743 176.600 0.103 0.000 0.880 109 E CA -0.849 55.599 56.400 0.080 0.000 0.762 109 E CB 2.107 31.809 29.700 0.004 0.000 1.180 109 E HN 0.561 nan 8.360 nan 0.000 0.416 110 Y N 1.242 121.610 120.300 0.114 0.000 2.646 110 Y HA 0.203 4.753 4.550 0.000 0.000 0.334 110 Y C 0.404 176.361 175.900 0.095 0.000 1.004 110 Y CA -0.713 57.479 58.100 0.153 0.000 1.301 110 Y CB 1.583 40.218 38.460 0.292 0.000 1.093 110 Y HN 0.501 nan 8.280 nan 0.000 0.530 111 T N -3.290 111.350 114.554 0.144 0.000 3.355 111 T HA 0.112 4.462 4.350 0.000 0.000 0.276 111 T C 0.472 175.158 174.700 -0.022 0.000 1.003 111 T CA -0.412 61.735 62.100 0.078 0.000 0.943 111 T CB 0.032 68.928 68.868 0.047 0.000 1.158 111 T HN 0.341 nan 8.240 nan 0.000 0.513 112 D N 0.861 121.188 120.400 -0.122 0.000 2.219 112 D HA 0.019 4.659 4.640 0.000 0.000 0.205 112 D C 0.582 176.595 176.300 -0.479 0.000 0.970 112 D CA 1.372 55.133 54.000 -0.400 0.000 0.851 112 D CB 0.197 40.523 40.800 -0.791 0.000 0.943 112 D HN 0.587 nan 8.370 nan 0.000 0.488 113 Y N -0.451 119.905 120.300 0.093 0.000 3.012 113 Y HA 0.263 4.813 4.550 0.000 0.000 0.236 113 Y C 1.101 177.030 175.900 0.047 0.000 1.017 113 Y CA -0.372 57.766 58.100 0.063 0.000 1.364 113 Y CB 0.486 38.983 38.460 0.063 0.000 1.491 113 Y HN -0.311 nan 8.280 nan 0.000 0.435 114 E N 0.704 121.044 120.200 0.233 0.000 2.316 114 E HA 0.242 4.592 4.350 0.000 0.000 0.258 114 E C -1.310 175.350 176.600 0.099 0.000 0.952 114 E CA -0.585 55.891 56.400 0.126 0.000 0.818 114 E CB 1.203 30.956 29.700 0.087 0.000 1.260 114 E HN 0.040 nan 8.360 nan 0.000 0.416 115 D N 1.251 121.691 120.400 0.068 0.000 2.494 115 D HA 0.222 4.862 4.640 0.000 0.000 0.217 115 D C -0.858 175.489 176.300 0.078 0.000 1.153 115 D CA -0.227 53.816 54.000 0.071 0.000 0.954 115 D CB -0.040 40.792 40.800 0.053 0.000 1.034 115 D HN -0.023 nan 8.370 nan 0.000 0.518 116 L N 2.351 123.645 121.223 0.118 0.000 2.296 116 L HA 0.686 5.026 4.340 0.000 0.000 0.286 116 L C -0.530 176.477 176.870 0.227 0.000 1.023 116 L CA -0.365 54.550 54.840 0.125 0.000 0.812 116 L CB 1.182 43.276 42.059 0.059 0.000 1.223 116 L HN 0.265 nan 8.230 nan 0.000 0.421 117 S N 3.892 119.734 115.700 0.236 0.000 2.550 117 S HA 0.895 5.365 4.470 0.000 0.000 0.270 117 S C -0.905 173.890 174.600 0.325 0.000 1.145 117 S CA -0.683 57.646 58.200 0.213 0.000 0.852 117 S CB 1.255 64.528 63.200 0.122 0.000 1.119 117 S HN 0.810 nan 8.310 nan 0.000 0.465 118 F N -1.076 119.045 119.950 0.284 0.000 2.779 118 F HA 0.798 5.325 4.527 0.000 0.000 0.316 118 F C -1.466 174.535 175.800 0.334 0.000 1.164 118 F CA -1.051 57.103 58.000 0.257 0.000 0.924 118 F CB 0.315 39.467 39.000 0.254 0.000 1.348 118 F HN 0.418 nan 8.300 nan 0.000 0.467 119 D N 0.456 121.164 120.400 0.513 0.000 2.268 119 D HA 0.506 5.146 4.640 0.000 0.000 0.249 119 D C -1.165 175.502 176.300 0.611 0.000 1.008 119 D CA -0.327 53.926 54.000 0.421 0.000 0.939 119 D CB 1.964 42.887 40.800 0.204 0.000 1.170 119 D HN 0.605 nan 8.370 nan 0.000 0.468 120 S N 1.080 117.108 115.700 0.547 0.000 2.733 120 S HA 0.470 4.940 4.470 0.000 0.000 0.294 120 S C -1.718 173.147 174.600 0.442 0.000 1.149 120 S CA -0.597 57.977 58.200 0.622 0.000 1.034 120 S CB -0.025 63.689 63.200 0.857 0.000 1.015 120 S HN 0.285 nan 8.310 nan 0.000 0.486 121 Y N 2.621 123.130 120.300 0.348 0.000 2.509 121 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 121 Y C 0.582 176.646 175.900 0.274 0.000 1.038 121 Y CA -1.016 57.264 58.100 0.298 0.000 1.089 121 Y CB 1.693 40.250 38.460 0.162 0.000 1.241 121 Y HN 0.635 nan 8.280 nan 0.000 0.468 122 M N 3.541 123.407 119.600 0.443 0.000 2.250 122 M HA 0.107 4.587 4.480 0.000 0.000 0.337 122 M C -0.813 175.641 176.300 0.257 0.000 1.161 122 M CA 0.071 55.572 55.300 0.336 0.000 1.088 122 M CB 0.204 32.998 32.600 0.322 0.000 1.639 122 M HN 0.408 nan 8.290 nan 0.000 0.447 123 I N 7.320 128.008 120.570 0.198 0.000 2.452 123 I HA 0.195 4.365 4.170 0.000 0.000 0.287 123 I C -2.009 174.161 176.117 0.088 0.000 1.079 123 I CA -1.970 59.408 61.300 0.130 0.000 1.387 123 I CB -0.177 37.890 38.000 0.113 0.000 1.404 123 I HN 0.466 nan 8.210 nan 0.000 0.522 124 P HA 0.107 nan 4.420 nan 0.000 0.269 124 P C 1.033 178.335 177.300 0.003 0.000 1.209 124 P CA -0.000 63.103 63.100 0.005 0.000 0.776 124 P CB 0.533 32.223 31.700 -0.017 0.000 0.876 125 T N 0.427 114.969 114.554 -0.019 0.000 2.759 125 T HA -0.154 4.196 4.350 0.000 0.000 0.269 125 T C 1.653 176.348 174.700 -0.008 0.000 1.042 125 T CA 2.183 64.277 62.100 -0.010 0.000 1.140 125 T CB -0.638 68.215 68.868 -0.026 0.000 0.864 125 T HN 0.608 nan 8.240 nan 0.000 0.455 126 S N 1.053 116.742 115.700 -0.018 0.000 2.555 126 S HA 0.035 4.505 4.470 0.000 0.000 0.230 126 S C 1.405 176.001 174.600 -0.006 0.000 0.978 126 S CA 0.480 58.672 58.200 -0.013 0.000 0.934 126 S CB -0.222 62.966 63.200 -0.020 0.000 0.766 126 S HN 0.593 nan 8.310 nan 0.000 0.533 127 E N 0.427 120.627 120.200 0.001 0.000 2.498 127 E HA 0.318 4.668 4.350 0.000 0.000 0.203 127 E C -0.333 176.277 176.600 0.018 0.000 1.013 127 E CA -0.339 56.066 56.400 0.008 0.000 0.927 127 E CB 0.252 29.957 29.700 0.009 0.000 1.012 127 E HN 0.494 nan 8.360 nan 0.000 0.482 128 L N 2.300 123.535 121.223 0.019 0.000 2.514 128 L HA 0.025 4.365 4.340 0.000 0.000 0.280 128 L C 0.663 177.545 176.870 0.020 0.000 1.223 128 L CA 0.532 55.387 54.840 0.026 0.000 0.864 128 L CB 0.272 42.345 42.059 0.023 0.000 1.118 128 L HN -0.073 nan 8.230 nan 0.000 0.494 129 K N 3.514 123.928 120.400 0.024 0.000 2.118 129 K HA 0.324 4.644 4.320 0.000 0.000 0.264 129 K C -2.252 174.356 176.600 0.014 0.000 1.000 129 K CA -1.748 54.550 56.287 0.018 0.000 0.929 129 K CB 0.512 33.025 32.500 0.021 0.000 1.021 129 K HN 0.268 nan 8.250 nan 0.000 0.463 130 P HA -0.086 nan 4.420 nan 0.000 0.262 130 P C 0.499 177.802 177.300 0.005 0.000 1.182 130 P CA 1.020 64.123 63.100 0.005 0.000 0.761 130 P CB 0.370 32.072 31.700 0.003 0.000 0.795 131 G N 1.595 110.396 108.800 0.001 0.000 2.199 131 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 131 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 131 G C 0.192 175.091 174.900 -0.003 0.000 0.982 131 G CA -0.243 44.855 45.100 -0.003 0.000 0.632 131 G HN 0.544 nan 8.290 nan 0.000 0.529 132 E N -0.376 119.828 120.200 0.006 0.000 2.345 132 E HA 0.599 4.949 4.350 0.000 0.000 0.259 132 E C 0.194 176.792 176.600 -0.004 0.000 1.117 132 E CA -0.535 55.873 56.400 0.013 0.000 0.913 132 E CB 0.917 30.639 29.700 0.035 0.000 1.057 132 E HN 0.276 nan 8.360 nan 0.000 0.432 133 L N 1.775 122.987 121.223 -0.018 0.000 2.282 133 L HA 0.360 4.700 4.340 0.000 0.000 0.288 133 L C 0.452 177.314 176.870 -0.013 0.000 1.033 133 L CA -0.490 54.314 54.840 -0.060 0.000 0.807 133 L CB 1.133 43.082 42.059 -0.183 0.000 1.209 133 L HN 0.323 nan 8.230 nan 0.000 0.423 134 R N 3.575 124.072 120.500 -0.005 0.000 2.537 134 R HA 0.230 4.570 4.340 0.000 0.000 0.280 134 R C 0.639 176.970 176.300 0.053 0.000 1.058 134 R CA -0.010 56.107 56.100 0.027 0.000 1.057 134 R CB 0.278 30.591 30.300 0.021 0.000 0.973 134 R HN 0.743 nan 8.270 nan 0.000 0.438 135 L N 2.764 124.049 121.223 0.104 0.000 5.051 135 L HA -0.343 3.997 4.340 0.000 0.000 0.432 135 L C 0.559 177.530 176.870 0.167 0.000 1.055 135 L CA 0.572 55.517 54.840 0.175 0.000 1.095 135 L CB -1.455 40.725 42.059 0.201 0.000 1.957 135 L HN 0.744 nan 8.230 nan 0.000 0.727 136 L N -1.438 119.865 121.223 0.133 0.000 2.653 136 L HA 0.250 4.590 4.340 0.000 0.000 0.230 136 L C 1.281 178.341 176.870 0.317 0.000 1.055 136 L CA -0.059 54.889 54.840 0.180 0.000 0.880 136 L CB 0.272 42.301 42.059 -0.050 0.000 1.195 136 L HN 0.122 nan 8.230 nan 0.000 0.492 137 E N 1.674 122.025 120.200 0.252 0.000 2.390 137 E HA 0.268 4.618 4.350 0.000 0.000 0.261 137 E C -0.345 176.405 176.600 0.249 0.000 1.076 137 E CA 0.039 56.612 56.400 0.287 0.000 0.905 137 E CB 1.897 31.713 29.700 0.192 0.000 0.984 137 E HN -0.024 nan 8.360 nan 0.000 0.427 138 V N -1.421 118.630 119.914 0.228 0.000 3.046 138 V HA 0.251 4.371 4.120 0.000 0.000 0.316 138 V C 0.807 177.025 176.094 0.206 0.000 1.104 138 V CA -0.772 61.677 62.300 0.248 0.000 1.006 138 V CB 1.720 33.722 31.823 0.298 0.000 1.058 138 V HN 0.576 nan 8.190 nan 0.000 0.440 139 D N 1.007 121.548 120.400 0.236 0.000 2.117 139 D HA -0.091 4.549 4.640 0.000 0.000 0.198 139 D C 0.294 176.692 176.300 0.163 0.000 0.982 139 D CA 1.219 55.328 54.000 0.181 0.000 0.828 139 D CB -0.465 40.443 40.800 0.180 0.000 0.967 139 D HN 0.557 nan 8.370 nan 0.000 0.464 140 N N 0.778 119.615 118.700 0.229 0.000 2.524 140 N HA 0.260 5.000 4.740 0.000 0.000 0.261 140 N C -0.469 175.183 175.510 0.236 0.000 0.998 140 N CA -0.429 52.725 53.050 0.173 0.000 0.915 140 N CB 1.768 40.372 38.487 0.195 0.000 1.187 140 N HN 0.116 nan 8.380 nan 0.000 0.507 141 R N 0.049 120.607 120.500 0.097 0.000 2.649 141 R HA 0.415 4.755 4.340 0.000 0.000 0.270 141 R C 0.017 176.355 176.300 0.063 0.000 1.105 141 R CA -0.612 55.512 56.100 0.040 0.000 1.193 141 R CB 0.834 31.079 30.300 -0.093 0.000 1.120 141 R HN 0.120 nan 8.270 nan 0.000 0.561 142 V N 2.815 122.702 119.914 -0.044 0.000 2.322 142 V HA 0.109 4.229 4.120 0.000 0.000 0.258 142 V C 0.028 176.081 176.094 -0.068 0.000 1.074 142 V CA -0.364 61.921 62.300 -0.025 0.000 0.909 142 V CB 0.843 32.506 31.823 -0.266 0.000 1.090 142 V HN 0.399 nan 8.190 nan 0.000 0.486 143 V N 7.089 126.829 119.914 -0.291 0.000 2.546 143 V HA 0.494 4.614 4.120 0.000 0.000 0.284 143 V C 0.074 176.149 176.094 -0.033 0.000 1.050 143 V CA -0.142 61.852 62.300 -0.510 0.000 0.981 143 V CB 1.475 32.276 31.823 -1.703 0.000 0.990 143 V HN 0.626 nan 8.190 nan 0.000 0.474 144 L N 5.878 127.078 121.223 -0.039 0.000 2.465 144 L HA 0.521 4.861 4.340 0.000 0.000 0.257 144 L C -2.729 173.976 176.870 -0.275 0.000 0.988 144 L CA -1.786 52.930 54.840 -0.207 0.000 0.827 144 L CB 3.353 45.349 42.059 -0.106 0.000 1.397 144 L HN 0.399 nan 8.230 nan 0.000 0.410 145 P HA 0.179 nan 4.420 nan 0.000 0.281 145 P C -0.824 176.406 177.300 -0.116 0.000 1.252 145 P CA -0.505 62.463 63.100 -0.220 0.000 0.778 145 P CB 1.004 32.553 31.700 -0.251 0.000 0.895 146 M N 0.514 120.091 119.600 -0.038 0.000 2.198 146 M HA 0.246 4.726 4.480 0.000 0.000 0.315 146 M C 0.226 176.512 176.300 -0.024 0.000 1.134 146 M CA 0.229 55.514 55.300 -0.026 0.000 1.171 146 M CB -0.129 32.475 32.600 0.006 0.000 1.413 146 M HN 0.366 nan 8.290 nan 0.000 0.467 147 E N -0.423 119.760 120.200 -0.029 0.000 2.539 147 E HA -0.195 4.155 4.350 0.000 0.000 0.253 147 E C -1.197 175.390 176.600 -0.022 0.000 1.145 147 E CA 0.783 57.170 56.400 -0.021 0.000 0.738 147 E CB -1.522 28.176 29.700 -0.003 0.000 1.308 147 E HN 0.680 nan 8.360 nan 0.000 0.409 148 M N -0.291 119.285 119.600 -0.039 0.000 2.433 148 M HA 0.229 4.709 4.480 0.000 0.000 0.290 148 M C -0.262 176.010 176.300 -0.047 0.000 1.173 148 M CA -0.593 54.685 55.300 -0.037 0.000 0.905 148 M CB 2.338 34.910 32.600 -0.046 0.000 1.692 148 M HN -0.198 nan 8.290 nan 0.000 0.462 149 T N 3.850 118.384 114.554 -0.034 0.000 2.779 149 T HA 0.512 4.862 4.350 0.000 0.000 0.296 149 T C -0.246 174.428 174.700 -0.043 0.000 0.938 149 T CA 0.116 62.193 62.100 -0.037 0.000 1.119 149 T CB -0.161 68.691 68.868 -0.026 0.000 0.891 149 T HN 0.357 nan 8.240 nan 0.000 0.526 150 I N 2.922 123.459 120.570 -0.055 0.000 2.530 150 I HA 0.455 4.625 4.170 0.000 0.000 0.297 150 I C 0.409 176.485 176.117 -0.068 0.000 1.011 150 I CA -1.009 60.252 61.300 -0.067 0.000 1.107 150 I CB 1.933 39.883 38.000 -0.085 0.000 1.285 150 I HN 0.347 nan 8.210 nan 0.000 0.436 151 R N 6.561 127.015 120.500 -0.078 0.000 2.229 151 R HA 0.486 4.826 4.340 0.000 0.000 0.328 151 R C -1.184 175.035 176.300 -0.136 0.000 1.009 151 R CA -0.635 55.411 56.100 -0.089 0.000 0.864 151 R CB 0.832 31.086 30.300 -0.077 0.000 1.085 151 R HN 0.484 nan 8.270 nan 0.000 0.453 152 M N 5.790 125.293 119.600 -0.163 0.000 2.300 152 M HA 0.367 4.847 4.480 0.000 0.000 0.348 152 M C -0.624 175.524 176.300 -0.253 0.000 1.151 152 M CA -0.736 54.395 55.300 -0.282 0.000 1.046 152 M CB 1.408 33.783 32.600 -0.375 0.000 1.647 152 M HN 0.530 nan 8.290 nan 0.000 0.451 153 L N 2.986 124.046 121.223 -0.272 0.000 2.329 153 L HA 0.767 5.107 4.340 0.000 0.000 0.279 153 L C -0.701 176.005 176.870 -0.274 0.000 1.014 153 L CA -0.923 53.789 54.840 -0.213 0.000 0.814 153 L CB 2.064 44.024 42.059 -0.166 0.000 1.257 153 L HN 0.330 nan 8.230 nan 0.000 0.424 154 V N 1.741 121.529 119.914 -0.210 0.000 2.588 154 V HA 0.657 4.777 4.120 0.000 0.000 0.304 154 V C -0.273 175.761 176.094 -0.100 0.000 1.042 154 V CA -0.241 61.940 62.300 -0.198 0.000 0.877 154 V CB 1.825 33.560 31.823 -0.146 0.000 0.996 154 V HN 0.871 nan 8.190 nan 0.000 0.425 155 S N 2.572 118.217 115.700 -0.092 0.000 2.880 155 S HA 0.855 5.325 4.470 0.000 0.000 0.308 155 S C -1.003 173.545 174.600 -0.087 0.000 1.195 155 S CA -0.056 58.100 58.200 -0.074 0.000 0.866 155 S CB 2.096 65.236 63.200 -0.100 0.000 1.254 155 S HN 0.959 nan 8.310 nan 0.000 0.571 156 S N -0.502 115.120 115.700 -0.130 0.000 2.556 156 S HA 0.504 4.974 4.470 0.000 0.000 0.271 156 S C -0.883 173.569 174.600 -0.246 0.000 1.135 156 S CA -0.409 57.670 58.200 -0.203 0.000 0.858 156 S CB 1.746 64.908 63.200 -0.063 0.000 1.114 156 S HN 0.683 nan 8.310 nan 0.000 0.468 157 E N 1.009 120.978 120.200 -0.384 0.000 2.476 157 E HA 0.144 4.494 4.350 0.000 0.000 0.196 157 E C -0.399 176.093 176.600 -0.179 0.000 1.029 157 E CA 0.288 56.536 56.400 -0.254 0.000 0.896 157 E CB 0.381 29.932 29.700 -0.248 0.000 1.012 157 E HN 0.739 nan 8.360 nan 0.000 0.475 158 D N -1.504 118.792 120.400 -0.174 0.000 2.583 158 D HA -0.004 4.636 4.640 0.000 0.000 0.123 158 D C 0.634 176.851 176.300 -0.139 0.000 1.382 158 D CA -0.107 53.810 54.000 -0.139 0.000 1.522 158 D CB -0.044 40.661 40.800 -0.158 0.000 1.976 158 D HN -0.063 nan 8.370 nan 0.000 0.191 159 V N -0.594 119.211 119.914 -0.183 0.000 3.503 159 V HA 0.560 4.680 4.120 0.000 0.000 0.294 159 V C 0.464 176.363 176.094 -0.326 0.000 1.102 159 V CA -1.211 60.941 62.300 -0.246 0.000 0.979 159 V CB 0.189 31.842 31.823 -0.283 0.000 1.240 159 V HN 0.342 nan 8.190 nan 0.000 0.444 160 L N 1.594 122.627 121.223 -0.317 0.000 2.439 160 L HA 0.456 4.796 4.340 0.000 0.000 0.269 160 L C 0.386 176.937 176.870 -0.532 0.000 1.179 160 L CA 0.028 54.704 54.840 -0.273 0.000 0.828 160 L CB -0.054 41.910 42.059 -0.158 0.000 1.106 160 L HN 0.758 nan 8.230 nan 0.000 0.467 161 H N 0.473 119.529 119.070 -0.024 0.000 3.048 161 H HA 0.532 5.088 4.556 0.000 0.000 0.296 161 H C -1.079 174.390 175.328 0.235 0.000 1.508 161 H CA -0.741 55.343 56.048 0.061 0.000 1.250 161 H CB 2.186 31.857 29.762 -0.151 0.000 1.896 161 H HN 0.470 nan 8.280 nan 0.000 0.604 162 S N -0.163 115.875 115.700 0.563 0.000 2.543 162 S HA 0.241 4.711 4.470 0.000 0.000 0.271 162 S C -2.101 172.835 174.600 0.560 0.000 1.148 162 S CA -0.670 57.812 58.200 0.471 0.000 0.914 162 S CB 0.899 64.263 63.200 0.272 0.000 1.096 162 S HN 0.502 nan 8.310 nan 0.000 0.471 163 W N 5.219 126.605 121.300 0.143 0.000 2.314 163 W HA 0.713 5.373 4.660 0.000 0.000 0.310 163 W C -0.453 175.998 176.519 -0.113 0.000 1.075 163 W CA -0.124 57.096 57.345 -0.208 0.000 1.253 163 W CB 0.904 30.101 29.460 -0.439 0.000 1.238 163 W HN 0.839 nan 8.180 nan 0.000 0.440 164 A N 4.635 127.212 122.820 -0.405 0.000 2.371 164 A HA 0.805 5.125 4.320 0.000 0.000 0.311 164 A C -1.837 175.448 177.584 -0.499 0.000 1.068 164 A CA -0.723 51.136 52.037 -0.297 0.000 0.744 164 A CB 1.748 20.684 19.000 -0.107 0.000 1.239 164 A HN 0.410 nan 8.150 nan 0.000 0.435 165 V N 4.276 123.969 119.914 -0.368 0.000 2.439 165 V HA 0.259 4.379 4.120 0.000 0.000 0.277 165 V C -2.063 173.956 176.094 -0.125 0.000 1.008 165 V CA -0.885 61.247 62.300 -0.280 0.000 0.846 165 V CB 1.470 33.094 31.823 -0.331 0.000 1.031 165 V HN 0.751 nan 8.190 nan 0.000 0.441 166 P HA -0.122 nan 4.420 nan 0.000 0.216 166 P C 1.657 178.951 177.300 -0.011 0.000 1.150 166 P CA 1.554 64.647 63.100 -0.012 0.000 0.837 166 P CB 0.236 31.953 31.700 0.029 0.000 0.786 167 S N -0.904 114.803 115.700 0.011 0.000 2.447 167 S HA -0.033 4.437 4.470 0.000 0.000 0.233 167 S C 1.650 176.195 174.600 -0.092 0.000 1.006 167 S CA 0.893 59.098 58.200 0.008 0.000 0.957 167 S CB -1.030 62.230 63.200 0.099 0.000 0.773 167 S HN 0.146 nan 8.310 nan 0.000 0.507 168 L N 0.830 121.983 121.223 -0.116 0.000 2.640 168 L HA 0.340 4.680 4.340 0.000 0.000 0.230 168 L C 1.489 178.296 176.870 -0.106 0.000 1.123 168 L CA 0.229 54.984 54.840 -0.142 0.000 0.900 168 L CB -0.257 41.714 42.059 -0.147 0.000 1.146 168 L HN 0.512 nan 8.230 nan 0.000 0.484 169 G N 1.189 109.930 108.800 -0.098 0.000 2.182 169 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 169 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 169 G C -0.098 174.766 174.900 -0.061 0.000 1.042 169 G CA -0.092 44.949 45.100 -0.097 0.000 0.775 169 G HN 0.235 nan 8.290 nan 0.000 0.501 170 L N -0.569 120.623 121.223 -0.051 0.000 2.322 170 L HA 0.813 5.153 4.340 0.000 0.000 0.281 170 L C 0.197 177.065 176.870 -0.003 0.000 1.014 170 L CA -0.898 53.936 54.840 -0.009 0.000 0.815 170 L CB 2.252 44.327 42.059 0.026 0.000 1.247 170 L HN 0.172 nan 8.230 nan 0.000 0.421 171 K N 1.847 122.273 120.400 0.043 0.000 2.589 171 K HA 0.508 4.828 4.320 0.000 0.000 0.253 171 K C -1.651 175.010 176.600 0.102 0.000 0.974 171 K CA -0.279 56.048 56.287 0.068 0.000 0.835 171 K CB 2.085 34.612 32.500 0.045 0.000 1.272 171 K HN 0.581 nan 8.250 nan 0.000 0.444 172 T N 3.009 117.661 114.554 0.163 0.000 2.937 172 T HA 0.215 4.565 4.350 0.000 0.000 0.297 172 T C -1.305 173.494 174.700 0.165 0.000 0.991 172 T CA -0.726 61.453 62.100 0.132 0.000 0.990 172 T CB 1.232 70.168 68.868 0.114 0.000 0.991 172 T HN 0.495 nan 8.240 nan 0.000 0.440 173 D N 2.399 122.872 120.400 0.121 0.000 2.382 173 D HA 0.442 5.082 4.640 0.000 0.000 0.240 173 D C -0.008 176.373 176.300 0.135 0.000 1.146 173 D CA 0.020 54.102 54.000 0.136 0.000 0.897 173 D CB 0.701 41.547 40.800 0.077 0.000 1.197 173 D HN 0.645 nan 8.370 nan 0.000 0.432 174 A N 2.421 125.349 122.820 0.180 0.000 2.277 174 A HA 0.573 4.893 4.320 0.000 0.000 0.318 174 A C -0.391 177.233 177.584 0.066 0.000 1.339 174 A CA -0.578 51.555 52.037 0.160 0.000 0.875 174 A CB 0.032 19.232 19.000 0.333 0.000 1.158 174 A HN 0.483 nan 8.150 nan 0.000 0.514 175 I N 4.689 125.266 120.570 0.010 0.000 2.466 175 I HA 0.365 4.535 4.170 0.000 0.000 0.289 175 I C -2.275 173.816 176.117 -0.045 0.000 1.026 175 I CA -2.355 58.931 61.300 -0.024 0.000 1.078 175 I CB 2.863 40.851 38.000 -0.020 0.000 1.249 175 I HN 0.430 nan 8.210 nan 0.000 0.429 176 P HA 0.121 nan 4.420 nan 0.000 0.271 176 P C 0.725 177.990 177.300 -0.058 0.000 1.216 176 P CA 0.449 63.505 63.100 -0.072 0.000 0.771 176 P CB 1.095 32.746 31.700 -0.080 0.000 0.864 177 G N 1.752 110.518 108.800 -0.058 0.000 2.176 177 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 177 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 177 G C 0.229 175.103 174.900 -0.043 0.000 0.979 177 G CA 0.033 45.105 45.100 -0.047 0.000 0.641 177 G HN 0.786 nan 8.290 nan 0.000 0.530 178 R N -0.719 119.754 120.500 -0.045 0.000 2.744 178 R HA 0.719 5.059 4.340 0.000 0.000 0.279 178 R C -1.579 174.692 176.300 -0.048 0.000 0.977 178 R CA -1.061 55.015 56.100 -0.041 0.000 0.906 178 R CB 1.160 31.440 30.300 -0.033 0.000 1.197 178 R HN 0.279 nan 8.270 nan 0.000 0.463 179 L N 3.938 125.132 121.223 -0.050 0.000 2.366 179 L HA 0.450 4.790 4.340 0.000 0.000 0.266 179 L C -1.385 175.450 176.870 -0.059 0.000 1.010 179 L CA -0.459 54.343 54.840 -0.063 0.000 0.879 179 L CB 0.977 42.998 42.059 -0.063 0.000 1.228 179 L HN 0.547 nan 8.230 nan 0.000 0.439 180 N N 2.976 121.642 118.700 -0.058 0.000 2.498 180 N HA 0.310 5.050 4.740 0.000 0.000 0.287 180 N C -0.845 174.624 175.510 -0.068 0.000 1.097 180 N CA -0.201 52.821 53.050 -0.048 0.000 0.973 180 N CB 1.582 40.054 38.487 -0.026 0.000 1.153 180 N HN 0.618 nan 8.380 nan 0.000 0.472 181 Q N 0.659 120.424 119.800 -0.058 0.000 2.309 181 Q HA 0.547 4.887 4.340 0.000 0.000 0.264 181 Q C -1.099 174.868 176.000 -0.055 0.000 1.008 181 Q CA -0.505 55.256 55.803 -0.070 0.000 0.853 181 Q CB 1.402 30.102 28.738 -0.062 0.000 1.314 181 Q HN 0.545 nan 8.270 nan 0.000 0.448 182 T N 1.114 115.631 114.554 -0.062 0.000 2.864 182 T HA 0.584 4.934 4.350 0.000 0.000 0.299 182 T C -1.113 173.562 174.700 -0.041 0.000 1.166 182 T CA -0.215 61.866 62.100 -0.033 0.000 1.007 182 T CB 1.757 70.630 68.868 0.009 0.000 1.219 182 T HN 0.784 nan 8.240 nan 0.000 0.506 183 T N 1.194 115.731 114.554 -0.028 0.000 2.918 183 T HA 0.793 5.143 4.350 0.000 0.000 0.286 183 T C -0.738 173.950 174.700 -0.019 0.000 1.026 183 T CA -0.832 61.248 62.100 -0.033 0.000 1.031 183 T CB 1.380 70.227 68.868 -0.036 0.000 1.046 183 T HN 0.707 nan 8.240 nan 0.000 0.479 184 L N 2.309 123.517 121.223 -0.025 0.000 2.422 184 L HA 0.802 5.142 4.340 0.000 0.000 0.264 184 L C -1.599 175.242 176.870 -0.048 0.000 0.984 184 L CA -1.015 53.813 54.840 -0.020 0.000 0.819 184 L CB 2.161 44.231 42.059 0.018 0.000 1.330 184 L HN 0.784 nan 8.230 nan 0.000 0.410 185 M N 4.041 123.601 119.600 -0.066 0.000 2.234 185 M HA 0.270 4.750 4.480 0.000 0.000 0.267 185 M C -1.639 174.598 176.300 -0.105 0.000 1.022 185 M CA -0.039 55.217 55.300 -0.074 0.000 0.993 185 M CB 1.956 34.521 32.600 -0.059 0.000 1.836 185 M HN 0.678 nan 8.290 nan 0.000 0.479 186 S N 1.620 117.249 115.700 -0.119 0.000 2.462 186 S HA 0.451 4.921 4.470 0.000 0.000 0.294 186 S C 0.834 175.366 174.600 -0.113 0.000 1.144 186 S CA -0.284 57.811 58.200 -0.175 0.000 1.088 186 S CB 1.084 64.157 63.200 -0.212 0.000 1.009 186 S HN 0.730 nan 8.310 nan 0.000 0.484 187 S N 3.957 119.590 115.700 -0.113 0.000 2.522 187 S HA 0.181 4.651 4.470 0.000 0.000 0.227 187 S C 0.605 175.188 174.600 -0.029 0.000 0.986 187 S CA 0.565 58.731 58.200 -0.057 0.000 0.929 187 S CB -0.023 63.150 63.200 -0.046 0.000 0.769 187 S HN 0.627 nan 8.310 nan 0.000 0.529 188 R N 0.551 121.034 120.500 -0.029 0.000 2.740 188 R HA 0.385 4.725 4.340 0.000 0.000 0.273 188 R C -3.069 173.293 176.300 0.104 0.000 0.998 188 R CA -2.072 54.055 56.100 0.045 0.000 0.900 188 R CB 1.508 31.864 30.300 0.093 0.000 1.223 188 R HN 0.014 nan 8.270 nan 0.000 0.466 189 P HA 0.358 nan 4.420 nan 0.000 0.274 189 P C -0.084 177.327 177.300 0.186 0.000 1.256 189 P CA 0.061 63.225 63.100 0.106 0.000 0.795 189 P CB 1.059 32.771 31.700 0.020 0.000 1.038 190 G N -0.867 107.981 108.800 0.081 0.000 2.320 190 G HA2 0.204 4.164 3.960 0.000 0.000 0.274 190 G HA3 0.204 4.164 3.960 0.000 0.000 0.274 190 G C -2.088 172.572 174.900 -0.401 0.000 1.324 190 G CA -0.801 44.197 45.100 -0.170 0.000 0.957 190 G HN 0.482 nan 8.290 nan 0.000 0.481 191 L N 0.371 121.146 121.223 -0.747 0.000 2.349 191 L HA 0.619 4.959 4.340 0.000 0.000 0.278 191 L C -1.249 175.023 176.870 -0.997 0.000 0.996 191 L CA -0.706 53.743 54.840 -0.651 0.000 0.825 191 L CB 1.775 43.638 42.059 -0.327 0.000 1.243 191 L HN 0.568 nan 8.230 nan 0.000 0.412 192 Y N 1.980 122.142 120.300 -0.230 0.000 2.350 192 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 192 Y C -0.574 175.178 175.900 -0.247 0.000 0.961 192 Y CA -0.616 57.421 58.100 -0.105 0.000 1.100 192 Y CB 1.820 40.222 38.460 -0.097 0.000 1.179 192 Y HN 0.331 nan 8.280 nan 0.000 0.454 193 Y N 0.780 121.089 120.300 0.015 0.000 2.528 193 Y HA 0.841 5.391 4.550 0.000 0.000 0.335 193 Y C 0.602 176.448 175.900 -0.089 0.000 1.093 193 Y CA -0.813 57.260 58.100 -0.045 0.000 1.134 193 Y CB 2.477 40.918 38.460 -0.032 0.000 1.253 193 Y HN 0.710 nan 8.280 nan 0.000 0.478 194 G N 0.401 109.202 108.800 0.002 0.000 2.645 194 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 194 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 194 G C -2.067 172.802 174.900 -0.051 0.000 1.415 194 G CA -0.950 44.096 45.100 -0.090 0.000 0.785 194 G HN 0.445 nan 8.290 nan 0.000 0.483 195 Q N -1.210 118.563 119.800 -0.046 0.000 2.416 195 Q HA 0.427 4.767 4.340 0.000 0.000 0.281 195 Q C -0.917 175.149 176.000 0.109 0.000 1.067 195 Q CA -0.758 55.075 55.803 0.050 0.000 0.809 195 Q CB 2.945 31.689 28.738 0.009 0.000 1.418 195 Q HN 0.734 nan 8.270 nan 0.000 0.411 196 C N 0.977 120.443 119.300 0.277 0.000 2.642 196 C HA 0.197 4.657 4.460 0.000 0.000 0.420 196 C C 0.719 175.881 174.990 0.287 0.000 1.349 196 C CA 0.451 59.740 59.018 0.452 0.000 1.821 196 C CB -0.477 27.574 27.740 0.517 0.000 2.637 196 C HN 0.803 nan 8.230 nan 0.000 0.605 197 S N 2.879 118.799 115.700 0.367 0.000 2.809 197 S HA 0.260 4.730 4.470 0.000 0.000 0.248 197 S C -0.652 174.130 174.600 0.303 0.000 1.071 197 S CA -0.128 58.243 58.200 0.286 0.000 1.059 197 S CB -0.127 63.170 63.200 0.161 0.000 0.923 197 S HN 0.862 nan 8.310 nan 0.000 0.516 198 E N 1.568 121.975 120.200 0.345 0.000 2.291 198 E HA 0.360 4.710 4.350 0.000 0.000 0.276 198 E C -0.749 175.696 176.600 -0.259 0.000 0.896 198 E CA -0.531 55.907 56.400 0.064 0.000 0.774 198 E CB 0.943 30.656 29.700 0.022 0.000 1.227 198 E HN 0.294 nan 8.360 nan 0.000 0.413 199 I N 5.027 125.243 120.570 -0.589 0.000 2.741 199 I HA -0.024 4.146 4.170 0.000 0.000 0.288 199 I C 0.315 176.150 176.117 -0.470 0.000 1.192 199 I CA 0.442 61.129 61.300 -1.021 0.000 1.426 199 I CB 0.130 37.830 38.000 -0.500 0.000 1.367 199 I HN 0.860 nan 8.210 nan 0.000 0.563 200 C N 4.916 124.037 119.300 -0.300 0.000 3.365 200 C HA 0.810 5.270 4.460 0.000 0.000 0.266 200 C C 0.569 175.736 174.990 0.295 0.000 1.631 200 C CA 0.035 58.988 59.018 -0.108 0.000 1.789 200 C CB -1.144 26.436 27.740 -0.268 0.000 3.088 200 C HN 1.225 nan 8.230 nan 0.000 0.547 201 G N 1.838 110.784 108.800 0.243 0.000 2.342 201 G HA2 0.109 4.069 3.960 0.000 0.000 0.220 201 G HA3 0.109 4.069 3.960 0.000 0.000 0.220 201 G C 0.649 175.644 174.900 0.157 0.000 1.243 201 G CA 0.423 45.731 45.100 0.346 0.000 1.083 201 G HN 1.120 nan 8.290 nan 0.000 0.500 202 S N -0.469 115.202 115.700 -0.048 0.000 2.447 202 S HA -0.002 4.468 4.470 0.000 0.000 0.233 202 S C 1.120 175.433 174.600 -0.478 0.000 1.006 202 S CA 1.661 59.696 58.200 -0.274 0.000 0.957 202 S CB -0.057 62.999 63.200 -0.238 0.000 0.773 202 S HN 0.595 nan 8.310 nan 0.000 0.507 203 N N 0.795 118.807 118.700 -1.146 0.000 2.389 203 N HA 0.127 4.867 4.740 0.000 0.000 0.260 203 N C 0.543 175.873 175.510 -0.299 0.000 1.191 203 N CA 0.053 52.722 53.050 -0.635 0.000 0.885 203 N CB 0.153 38.195 38.487 -0.741 0.000 1.162 203 N HN 0.528 nan 8.380 nan 0.000 0.512 204 H N 1.150 120.091 119.070 -0.214 0.000 2.394 204 H HA -0.029 4.527 4.556 0.000 0.000 0.297 204 H C 1.275 176.516 175.328 -0.144 0.000 1.113 204 H CA 1.837 57.889 56.048 0.007 0.000 1.277 204 H CB 0.207 29.974 29.762 0.010 0.000 1.370 204 H HN 0.004 nan 8.280 nan 0.000 0.506 205 S N -0.849 114.493 115.700 -0.597 0.000 2.561 205 S HA 0.038 4.508 4.470 0.000 0.000 0.225 205 S C 0.182 174.336 174.600 -0.743 0.000 0.977 205 S CA 0.469 58.122 58.200 -0.911 0.000 0.926 205 S CB -0.024 62.277 63.200 -1.498 0.000 0.769 205 S HN 0.459 nan 8.310 nan 0.000 0.533 206 F N 1.426 121.398 119.950 0.037 0.000 2.841 206 F HA 0.411 4.938 4.527 0.000 0.000 0.358 206 F C 0.174 176.090 175.800 0.193 0.000 1.261 206 F CA -0.632 57.423 58.000 0.092 0.000 1.233 206 F CB 0.119 39.146 39.000 0.045 0.000 1.008 206 F HN 0.078 nan 8.300 nan 0.000 0.507 207 M N 0.787 120.585 119.600 0.330 0.000 2.400 207 M HA 0.480 4.960 4.480 0.000 0.000 0.241 207 M C -3.327 173.274 176.300 0.502 0.000 1.158 207 M CA -1.600 53.930 55.300 0.384 0.000 0.613 207 M CB 0.999 33.741 32.600 0.236 0.000 1.615 207 M HN -0.258 nan 8.290 nan 0.000 0.371 208 P HA 0.546 nan 4.420 nan 0.000 0.277 208 P C -0.822 176.667 177.300 0.315 0.000 1.271 208 P CA -0.196 63.102 63.100 0.331 0.000 0.795 208 P CB 1.609 33.473 31.700 0.274 0.000 1.101 209 I N -0.416 120.205 120.570 0.084 0.000 2.498 209 I HA 0.341 4.511 4.170 0.000 0.000 0.290 209 I C -0.566 175.482 176.117 -0.115 0.000 1.032 209 I CA -0.868 60.380 61.300 -0.088 0.000 1.073 209 I CB 2.271 39.925 38.000 -0.577 0.000 1.251 209 I HN -0.015 nan 8.210 nan 0.000 0.426 210 V N 6.653 126.493 119.914 -0.124 0.000 2.577 210 V HA 0.483 4.603 4.120 0.000 0.000 0.303 210 V C -0.296 175.651 176.094 -0.245 0.000 1.042 210 V CA -0.597 61.501 62.300 -0.336 0.000 0.872 210 V CB 1.857 33.445 31.823 -0.391 0.000 0.998 210 V HN 0.455 nan 8.190 nan 0.000 0.423 211 L N 3.523 124.599 121.223 -0.245 0.000 2.331 211 L HA 0.699 5.039 4.340 0.000 0.000 0.275 211 L C -0.082 176.702 176.870 -0.143 0.000 1.022 211 L CA -0.452 54.320 54.840 -0.113 0.000 0.812 211 L CB 1.943 44.010 42.059 0.013 0.000 1.257 211 L HN 0.719 nan 8.230 nan 0.000 0.435 212 E N 3.184 123.306 120.200 -0.130 0.000 2.220 212 E HA 0.365 4.715 4.350 0.000 0.000 0.256 212 E C -1.609 174.937 176.600 -0.090 0.000 0.881 212 E CA -0.625 55.682 56.400 -0.153 0.000 0.766 212 E CB 1.284 30.848 29.700 -0.227 0.000 1.187 212 E HN 0.375 nan 8.360 nan 0.000 0.419 213 L N 5.847 127.066 121.223 -0.006 0.000 2.272 213 L HA 0.529 4.869 4.340 0.000 0.000 0.289 213 L C -0.197 176.671 176.870 -0.003 0.000 1.032 213 L CA -0.668 54.188 54.840 0.026 0.000 0.810 213 L CB 0.950 43.092 42.059 0.139 0.000 1.205 213 L HN 0.539 nan 8.230 nan 0.000 0.422 214 V N 2.478 122.389 119.914 -0.004 0.000 3.159 214 V HA 0.715 4.835 4.120 0.000 0.000 0.308 214 V C -2.756 173.388 176.094 0.082 0.000 1.190 214 V CA -2.429 59.871 62.300 0.001 0.000 1.037 214 V CB 2.012 33.822 31.823 -0.021 0.000 1.060 214 V HN 0.469 nan 8.190 nan 0.000 0.437 215 P HA 0.199 nan 4.420 nan 0.000 0.269 215 P C 0.762 178.226 177.300 0.272 0.000 1.215 215 P CA -0.180 63.039 63.100 0.198 0.000 0.780 215 P CB 0.592 32.457 31.700 0.274 0.000 0.898 216 L N 3.131 124.480 121.223 0.210 0.000 2.051 216 L HA -0.234 4.106 4.340 0.000 0.000 0.214 216 L C 1.772 178.809 176.870 0.280 0.000 1.076 216 L CA 2.065 57.058 54.840 0.255 0.000 0.758 216 L CB -0.854 41.309 42.059 0.173 0.000 0.890 216 L HN 0.268 nan 8.230 nan 0.000 0.433 217 K N -1.648 118.862 120.400 0.184 0.000 2.217 217 K HA -0.137 4.183 4.320 0.000 0.000 0.202 217 K C 2.095 178.700 176.600 0.008 0.000 1.051 217 K CA 1.379 57.698 56.287 0.054 0.000 0.952 217 K CB -0.315 32.148 32.500 -0.061 0.000 0.736 217 K HN 0.394 nan 8.250 nan 0.000 0.453 218 Y N 0.040 120.414 120.300 0.123 0.000 2.200 218 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 218 Y C 2.207 178.214 175.900 0.178 0.000 1.137 218 Y CA 1.159 59.331 58.100 0.121 0.000 1.163 218 Y CB -0.457 38.059 38.460 0.093 0.000 0.988 218 Y HN 0.007 nan 8.280 nan 0.000 0.518 219 F N 1.275 121.374 119.950 0.248 0.000 2.126 219 F HA -0.212 4.315 4.527 0.000 0.000 0.299 219 F C 1.979 177.941 175.800 0.269 0.000 1.096 219 F CA 1.760 59.899 58.000 0.230 0.000 1.255 219 F CB -0.373 38.726 39.000 0.165 0.000 0.997 219 F HN 0.053 nan 8.300 nan 0.000 0.479 220 E N 0.341 120.558 120.200 0.028 0.000 2.058 220 E HA -0.239 4.111 4.350 0.000 0.000 0.194 220 E C 2.161 178.674 176.600 -0.146 0.000 0.997 220 E CA 1.699 58.025 56.400 -0.124 0.000 0.801 220 E CB -0.195 29.502 29.700 -0.005 0.000 0.746 220 E HN 0.459 nan 8.360 nan 0.000 0.450 221 K N -0.061 120.304 120.400 -0.059 0.000 2.097 221 K HA -0.173 4.147 4.320 0.000 0.000 0.205 221 K C 1.856 178.433 176.600 -0.038 0.000 1.050 221 K CA 1.221 57.471 56.287 -0.060 0.000 0.938 221 K CB -0.239 32.229 32.500 -0.054 0.000 0.718 221 K HN 0.244 nan 8.250 nan 0.000 0.442 222 W N 1.943 123.146 121.300 -0.162 0.000 2.358 222 W HA -0.195 4.465 4.660 0.000 0.000 0.303 222 W C 1.986 178.343 176.519 -0.270 0.000 1.208 222 W CA 1.662 58.905 57.345 -0.170 0.000 1.274 222 W CB -0.237 29.151 29.460 -0.120 0.000 1.138 222 W HN -0.117 nan 8.180 nan 0.000 0.515 223 S N 0.736 116.202 115.700 -0.389 0.000 2.356 223 S HA -0.222 4.248 4.470 0.000 0.000 0.223 223 S C 2.083 176.376 174.600 -0.511 0.000 1.032 223 S CA 1.757 59.538 58.200 -0.697 0.000 1.005 223 S CB -1.172 61.680 63.200 -0.581 0.000 0.867 223 S HN 0.442 nan 8.310 nan 0.000 0.449 224 A N 1.746 124.368 122.820 -0.330 0.000 1.917 224 A HA -0.148 4.172 4.320 0.000 0.000 0.219 224 A C 2.315 179.749 177.584 -0.250 0.000 1.182 224 A CA 2.181 54.079 52.037 -0.232 0.000 0.633 224 A CB -0.971 17.931 19.000 -0.162 0.000 0.819 224 A HN 0.646 nan 8.150 nan 0.000 0.448 225 S N -1.782 113.742 115.700 -0.294 0.000 2.561 225 S HA 0.067 4.537 4.470 0.000 0.000 0.225 225 S C 1.402 175.796 174.600 -0.344 0.000 0.977 225 S CA 0.978 59.020 58.200 -0.262 0.000 0.926 225 S CB -0.170 62.903 63.200 -0.213 0.000 0.769 225 S HN 0.348 nan 8.310 nan 0.000 0.533 226 M N 1.206 120.497 119.600 -0.515 0.000 2.428 226 M HA 0.430 4.910 4.480 0.000 0.000 0.239 226 M C 0.349 176.479 176.300 -0.282 0.000 1.121 226 M CA -0.039 54.959 55.300 -0.503 0.000 1.019 226 M CB -0.728 31.341 32.600 -0.885 0.000 1.485 226 M HN 0.352 nan 8.290 nan 0.000 0.484 227 L N 0.000 121.091 121.223 -0.220 0.000 2.949 227 L HA 0.000 4.340 4.340 0.000 0.000 0.249 227 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 227 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502