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 1fxj_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNAMSVVILA AGKGTRMYSD LPKVLHTLAG KAMVQHVIDA ANELGAAHVH DATA SEQUENCE LVYGHGGDLL KQALKDDNLN WVLQAEQLGT GHAMQQAAPF FADDEDILML DATA SEQUENCE YGDVPLISVE TLQRLRDAKP QGGIGLLTVK LDDPTGYGRI TRENGKVTGI DATA SEQUENCE VEHKDATDEQ RQIQEINTGI LIANGADMKR WLAKLTNNNA QGEYYITDII DATA SEQUENCE ALAYQEGREI VAVHPQRLSE VEGVNNRLQL SRLERVYQSE QAEKLLLAGV DATA SEQUENCE MLRDPARFDL RGTLTHGRDV EIDTNVIIEG NVTLGHRVKI GTGCVIKNSV DATA SEQUENCE IGDDcEISPY TVVEDANLAA AcTI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.004 0.000 1.280 3 N CA 0.000 53.052 53.050 0.004 0.000 0.885 3 N CB 0.000 38.489 38.487 0.002 0.000 1.341 4 N N 1.380 120.083 118.700 0.005 0.000 2.329 4 N HA 0.182 4.922 4.740 0.000 0.000 0.237 4 N C -0.199 175.315 175.510 0.005 0.000 1.258 4 N CA 0.505 53.558 53.050 0.006 0.000 0.866 4 N CB 0.717 39.208 38.487 0.006 0.000 1.102 4 N HN 0.588 nan 8.380 nan 0.000 0.440 5 A N 2.129 124.954 122.820 0.009 0.000 2.332 5 A HA 0.551 4.871 4.320 0.000 0.000 0.258 5 A C 0.146 177.736 177.584 0.010 0.000 1.087 5 A CA -0.066 51.979 52.037 0.013 0.000 0.802 5 A CB 0.078 19.092 19.000 0.023 0.000 1.042 5 A HN 0.816 nan 8.150 nan 0.000 0.489 6 M N -0.323 119.284 119.600 0.012 0.000 2.449 6 M HA 0.597 5.077 4.480 0.000 0.000 0.291 6 M C -0.921 175.385 176.300 0.010 0.000 1.148 6 M CA -0.230 55.071 55.300 0.001 0.000 0.925 6 M CB 1.444 34.036 32.600 -0.014 0.000 1.767 6 M HN 0.356 nan 8.290 nan 0.000 0.503 7 S N 0.907 116.608 115.700 0.002 0.000 2.704 7 S HA 0.943 5.413 4.470 0.000 0.000 0.305 7 S C -1.111 173.471 174.600 -0.031 0.000 1.107 7 S CA -0.723 57.495 58.200 0.029 0.000 0.993 7 S CB 2.243 65.527 63.200 0.140 0.000 1.110 7 S HN 0.604 nan 8.310 nan 0.000 0.534 8 V N 1.741 121.648 119.914 -0.011 0.000 2.735 8 V HA 0.570 4.690 4.120 0.000 0.000 0.310 8 V C -0.866 175.241 176.094 0.021 0.000 1.061 8 V CA -0.615 61.664 62.300 -0.035 0.000 0.913 8 V CB 1.986 33.779 31.823 -0.051 0.000 1.005 8 V HN 0.637 nan 8.190 nan 0.000 0.428 9 V N 5.387 125.287 119.914 -0.024 0.000 2.513 9 V HA 0.559 4.679 4.120 0.000 0.000 0.299 9 V C -0.379 175.672 176.094 -0.072 0.000 1.035 9 V CA -0.468 61.842 62.300 0.016 0.000 0.889 9 V CB 1.910 33.742 31.823 0.015 0.000 0.988 9 V HN 0.664 nan 8.190 nan 0.000 0.440 10 I N 5.406 125.931 120.570 -0.076 0.000 2.410 10 I HA 0.404 4.574 4.170 0.000 0.000 0.286 10 I C -0.762 175.287 176.117 -0.112 0.000 1.009 10 I CA -0.458 60.773 61.300 -0.115 0.000 1.111 10 I CB 1.763 39.705 38.000 -0.098 0.000 1.262 10 I HN 0.381 nan 8.210 nan 0.000 0.443 11 L N 6.505 127.616 121.223 -0.186 0.000 2.265 11 L HA 0.524 4.864 4.340 0.000 0.000 0.288 11 L C 0.669 177.540 176.870 0.002 0.000 1.058 11 L CA 0.085 54.853 54.840 -0.119 0.000 0.809 11 L CB 1.228 43.133 42.059 -0.257 0.000 1.179 11 L HN 0.750 nan 8.230 nan 0.000 0.429 12 A N 2.596 125.447 122.820 0.052 0.000 2.573 12 A HA 0.575 4.895 4.320 0.000 0.000 0.269 12 A C 1.073 178.736 177.584 0.132 0.000 0.901 12 A CA 0.298 52.393 52.037 0.097 0.000 1.066 12 A CB 0.391 19.443 19.000 0.086 0.000 1.221 12 A HN 0.722 nan 8.150 nan 0.000 0.483 13 A N -0.201 122.690 122.820 0.117 0.000 2.178 13 A HA 0.482 4.802 4.320 0.000 0.000 0.211 13 A C 1.437 179.090 177.584 0.115 0.000 1.157 13 A CA 0.783 52.891 52.037 0.117 0.000 0.780 13 A CB -0.414 18.639 19.000 0.090 0.000 0.828 13 A HN 0.990 nan 8.150 nan 0.000 0.476 14 G N -0.758 108.107 108.800 0.109 0.000 2.614 14 G HA2 0.226 4.186 3.960 0.000 0.000 0.239 14 G HA3 0.226 4.186 3.960 0.000 0.000 0.239 14 G C 0.640 175.587 174.900 0.077 0.000 1.240 14 G CA 0.005 45.156 45.100 0.086 0.000 0.842 14 G HN 0.358 nan 8.290 nan 0.000 0.584 15 K N 0.119 120.552 120.400 0.055 0.000 2.228 15 K HA 0.129 4.449 4.320 0.000 0.000 0.202 15 K C 1.722 178.330 176.600 0.014 0.000 1.051 15 K CA 0.831 57.148 56.287 0.049 0.000 0.960 15 K CB -0.125 32.397 32.500 0.037 0.000 0.743 15 K HN 1.002 nan 8.250 nan 0.000 0.458 16 G N 1.031 109.819 108.800 -0.020 0.000 2.246 16 G HA2 -0.257 3.703 3.960 0.000 0.000 0.273 16 G HA3 -0.257 3.703 3.960 0.000 0.000 0.273 16 G C 0.525 175.343 174.900 -0.136 0.000 1.055 16 G CA 0.647 45.702 45.100 -0.075 0.000 0.851 16 G HN 0.333 nan 8.290 nan 0.000 0.500 17 T N -0.145 114.324 114.554 -0.143 0.000 2.720 17 T HA -0.115 4.235 4.350 0.000 0.000 0.268 17 T C 2.321 176.709 174.700 -0.520 0.000 1.037 17 T CA 1.610 63.572 62.100 -0.229 0.000 1.144 17 T CB -0.111 68.669 68.868 -0.147 0.000 0.864 17 T HN 0.550 nan 8.240 nan 0.000 0.444 18 R N 0.365 120.602 120.500 -0.438 0.000 2.346 18 R HA 0.193 4.533 4.340 0.000 0.000 0.199 18 R C 1.666 177.679 176.300 -0.478 0.000 1.015 18 R CA 0.363 56.124 56.100 -0.565 0.000 1.058 18 R CB -0.034 30.134 30.300 -0.220 0.000 0.921 18 R HN 0.321 nan 8.270 nan 0.000 0.475 19 M N -1.098 118.267 119.600 -0.391 0.000 2.509 19 M HA 0.056 4.536 4.480 0.000 0.000 0.250 19 M C -0.288 175.988 176.300 -0.039 0.000 1.132 19 M CA 0.251 55.431 55.300 -0.199 0.000 1.080 19 M CB -0.036 32.389 32.600 -0.292 0.000 1.408 19 M HN 0.081 nan 8.290 nan 0.000 0.484 20 Y N 0.642 120.949 120.300 0.012 0.000 2.981 20 Y HA -0.236 4.314 4.550 0.000 0.000 0.204 20 Y C 0.577 176.515 175.900 0.063 0.000 1.265 20 Y CA 0.364 58.485 58.100 0.035 0.000 0.941 20 Y CB -1.807 36.670 38.460 0.029 0.000 1.254 20 Y HN 0.251 nan 8.280 nan 0.000 0.469 21 S N -0.735 115.053 115.700 0.147 0.000 2.564 21 S HA 0.507 4.977 4.470 0.000 0.000 0.274 21 S C 0.240 174.922 174.600 0.136 0.000 1.124 21 S CA -0.848 57.461 58.200 0.182 0.000 0.869 21 S CB 1.518 64.916 63.200 0.330 0.000 1.105 21 S HN 0.200 nan 8.310 nan 0.000 0.472 22 D N 1.432 121.896 120.400 0.107 0.000 2.339 22 D HA 0.186 4.826 4.640 0.000 0.000 0.217 22 D C -0.083 176.255 176.300 0.063 0.000 1.050 22 D CA 0.223 54.265 54.000 0.070 0.000 0.856 22 D CB 0.097 40.923 40.800 0.044 0.000 0.922 22 D HN 0.297 nan 8.370 nan 0.000 0.518 23 L N 1.438 122.724 121.223 0.104 0.000 2.275 23 L HA 0.405 4.745 4.340 0.000 0.000 0.288 23 L C -2.520 174.469 176.870 0.199 0.000 1.046 23 L CA -2.029 52.860 54.840 0.081 0.000 0.805 23 L CB 1.220 43.231 42.059 -0.081 0.000 1.193 23 L HN -0.326 nan 8.230 nan 0.000 0.426 24 P HA -0.020 nan 4.420 nan 0.000 0.261 24 P C 0.235 177.656 177.300 0.203 0.000 1.183 24 P CA 0.207 63.386 63.100 0.132 0.000 0.761 24 P CB 0.493 32.251 31.700 0.097 0.000 0.785 25 K N 3.824 124.282 120.400 0.097 0.000 2.071 25 K HA -0.244 4.076 4.320 0.000 0.000 0.217 25 K C 1.406 178.054 176.600 0.079 0.000 1.054 25 K CA 2.509 58.782 56.287 -0.023 0.000 0.937 25 K CB -0.585 31.867 32.500 -0.080 0.000 0.719 25 K HN 0.355 nan 8.250 nan 0.000 0.454 26 V N -0.860 119.113 119.914 0.097 0.000 3.241 26 V HA -0.062 4.058 4.120 0.000 0.000 0.269 26 V C 1.727 177.892 176.094 0.119 0.000 1.151 26 V CA 1.214 63.572 62.300 0.098 0.000 1.158 26 V CB -0.441 31.433 31.823 0.085 0.000 0.764 26 V HN 0.260 nan 8.190 nan 0.000 0.508 27 L N -0.770 120.548 121.223 0.158 0.000 2.446 27 L HA 0.201 4.541 4.340 0.000 0.000 0.219 27 L C 1.268 178.210 176.870 0.121 0.000 1.116 27 L CA 0.055 54.963 54.840 0.113 0.000 0.844 27 L CB -0.507 41.597 42.059 0.075 0.000 0.970 27 L HN 0.425 nan 8.230 nan 0.000 0.457 28 H N 1.261 120.344 119.070 0.021 0.000 3.001 28 H HA -0.002 4.554 4.556 0.000 0.000 0.334 28 H C 0.484 175.824 175.328 0.020 0.000 1.034 28 H CA 0.283 56.342 56.048 0.019 0.000 1.420 28 H CB 0.665 30.439 29.762 0.020 0.000 1.405 28 H HN 0.126 nan 8.280 nan 0.000 0.593 29 T N 1.560 116.163 114.554 0.081 0.000 2.904 29 T HA 0.430 4.780 4.350 0.000 0.000 0.290 29 T C 0.101 174.838 174.700 0.063 0.000 1.018 29 T CA -0.994 61.139 62.100 0.054 0.000 1.075 29 T CB 1.232 70.105 68.868 0.007 0.000 0.986 29 T HN 0.391 nan 8.240 nan 0.000 0.523 30 L N 2.427 123.691 121.223 0.069 0.000 2.404 30 L HA 0.564 4.904 4.340 0.000 0.000 0.272 30 L C 0.532 177.420 176.870 0.029 0.000 0.980 30 L CA -0.411 54.439 54.840 0.016 0.000 0.836 30 L CB 1.120 43.117 42.059 -0.103 0.000 1.238 30 L HN 1.214 nan 8.230 nan 0.000 0.408 31 A N 3.429 126.261 122.820 0.020 0.000 2.822 31 A HA -0.062 4.258 4.320 0.000 0.000 0.287 31 A C 1.394 179.004 177.584 0.044 0.000 1.479 31 A CA 1.294 53.374 52.037 0.072 0.000 0.779 31 A CB -2.212 16.862 19.000 0.124 0.000 1.022 31 A HN 2.224 nan 8.150 nan 0.000 0.532 32 G N -1.705 107.106 108.800 0.018 0.000 2.184 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 32 G C 0.088 174.964 174.900 -0.041 0.000 0.975 32 G CA 1.589 46.684 45.100 -0.008 0.000 0.642 32 G HN 1.798 nan 8.290 nan 0.000 0.536 33 K N 0.583 120.939 120.400 -0.073 0.000 2.292 33 K HA 0.750 5.070 4.320 0.000 0.000 0.257 33 K C 0.611 177.142 176.600 -0.116 0.000 0.940 33 K CA -0.217 55.960 56.287 -0.183 0.000 0.811 33 K CB 1.370 33.601 32.500 -0.448 0.000 1.120 33 K HN 0.685 nan 8.250 nan 0.000 0.428 34 A N 4.864 127.640 122.820 -0.073 0.000 2.531 34 A HA 0.017 4.337 4.320 0.000 0.000 0.236 34 A C 1.420 179.046 177.584 0.069 0.000 1.062 34 A CA 0.069 52.112 52.037 0.010 0.000 0.760 34 A CB 0.047 19.054 19.000 0.012 0.000 0.995 34 A HN 1.070 nan 8.150 nan 0.000 0.501 35 M N 2.318 121.998 119.600 0.133 0.000 2.113 35 M HA -0.210 4.270 4.480 0.000 0.000 0.255 35 M C 2.036 178.413 176.300 0.127 0.000 1.073 35 M CA 2.418 57.812 55.300 0.158 0.000 1.091 35 M CB -0.639 32.016 32.600 0.092 0.000 1.309 35 M HN 0.700 nan 8.290 nan 0.000 0.407 36 V N -0.089 119.871 119.914 0.076 0.000 2.490 36 V HA -0.280 3.840 4.120 0.000 0.000 0.250 36 V C 2.249 178.354 176.094 0.018 0.000 1.061 36 V CA 2.261 64.587 62.300 0.044 0.000 1.064 36 V CB -0.407 31.432 31.823 0.027 0.000 0.670 36 V HN 0.539 nan 8.190 nan 0.000 0.461 37 Q N -0.579 119.216 119.800 -0.008 0.000 2.124 37 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 37 Q C 2.065 178.024 176.000 -0.068 0.000 0.977 37 Q CA 2.047 57.811 55.803 -0.064 0.000 0.850 37 Q CB -0.446 28.221 28.738 -0.119 0.000 0.901 37 Q HN 0.804 nan 8.270 nan 0.000 0.429 38 H N -1.056 117.991 119.070 -0.038 0.000 2.321 38 H HA -0.078 4.478 4.556 0.000 0.000 0.300 38 H C 2.007 177.323 175.328 -0.021 0.000 1.087 38 H CA 1.847 57.871 56.048 -0.041 0.000 1.319 38 H CB -0.080 29.637 29.762 -0.074 0.000 1.379 38 H HN 0.177 nan 8.280 nan 0.000 0.501 39 V N 1.190 121.175 119.914 0.118 0.000 2.343 39 V HA -0.218 3.902 4.120 0.000 0.000 0.247 39 V C 2.702 178.807 176.094 0.018 0.000 1.051 39 V CA 1.456 63.791 62.300 0.058 0.000 1.036 39 V CB -0.564 31.285 31.823 0.043 0.000 0.654 39 V HN 0.252 nan 8.190 nan 0.000 0.451 40 I N 0.330 120.897 120.570 -0.005 0.000 2.226 40 I HA -0.239 3.931 4.170 0.000 0.000 0.245 40 I C 2.290 178.394 176.117 -0.022 0.000 1.100 40 I CA 1.627 62.907 61.300 -0.035 0.000 1.374 40 I CB -0.479 37.489 38.000 -0.053 0.000 1.057 40 I HN 0.316 nan 8.210 nan 0.000 0.413 41 D N 0.979 121.374 120.400 -0.008 0.000 2.144 41 D HA -0.147 4.493 4.640 0.000 0.000 0.199 41 D C 2.264 178.573 176.300 0.016 0.000 0.984 41 D CA 1.554 55.554 54.000 -0.000 0.000 0.834 41 D CB -0.226 40.577 40.800 0.004 0.000 0.955 41 D HN 0.369 nan 8.370 nan 0.000 0.465 42 A N 1.109 123.949 122.820 0.033 0.000 1.930 42 A HA -0.006 4.314 4.320 0.000 0.000 0.217 42 A C 2.321 179.911 177.584 0.010 0.000 1.175 42 A CA 2.030 54.086 52.037 0.032 0.000 0.627 42 A CB -0.658 18.368 19.000 0.044 0.000 0.815 42 A HN 0.227 nan 8.150 nan 0.000 0.443 43 A N 0.665 123.483 122.820 -0.004 0.000 1.865 43 A HA -0.240 4.080 4.320 0.000 0.000 0.217 43 A C 1.940 179.509 177.584 -0.025 0.000 1.191 43 A CA 1.857 53.882 52.037 -0.021 0.000 0.623 43 A CB -0.744 18.233 19.000 -0.039 0.000 0.826 43 A HN 0.548 nan 8.150 nan 0.000 0.444 44 N N -0.332 118.350 118.700 -0.029 0.000 2.149 44 N HA -0.181 4.559 4.740 0.000 0.000 0.188 44 N C 1.663 177.162 175.510 -0.019 0.000 1.019 44 N CA 1.546 54.577 53.050 -0.032 0.000 0.857 44 N CB -0.404 38.064 38.487 -0.033 0.000 0.997 44 N HN 0.767 nan 8.380 nan 0.000 0.426 45 E N -0.039 120.157 120.200 -0.007 0.000 2.274 45 E HA -0.082 4.268 4.350 0.000 0.000 0.194 45 E C 1.545 178.145 176.600 -0.001 0.000 0.996 45 E CA 0.211 56.612 56.400 0.001 0.000 0.840 45 E CB 0.119 29.827 29.700 0.013 0.000 0.772 45 E HN 0.080 nan 8.360 nan 0.000 0.491 46 L N -0.843 120.378 121.223 -0.004 0.000 2.270 46 L HA 0.174 4.514 4.340 0.000 0.000 0.210 46 L C 1.434 178.298 176.870 -0.010 0.000 1.104 46 L CA 1.725 56.563 54.840 -0.004 0.000 0.804 46 L CB 0.502 42.559 42.059 -0.004 0.000 0.937 46 L HN 0.275 nan 8.230 nan 0.000 0.450 47 G N -1.927 106.863 108.800 -0.018 0.000 2.159 47 G HA2 -0.123 3.837 3.960 0.000 0.000 0.170 47 G HA3 -0.123 3.837 3.960 0.000 0.000 0.170 47 G C 0.518 175.400 174.900 -0.030 0.000 1.007 47 G CA -0.068 45.018 45.100 -0.022 0.000 0.672 47 G HN 0.677 nan 8.290 nan 0.000 0.507 48 A N 0.320 123.120 122.820 -0.034 0.000 2.591 48 A HA 0.555 4.875 4.320 0.000 0.000 0.244 48 A C 1.820 179.370 177.584 -0.057 0.000 1.031 48 A CA 1.386 53.400 52.037 -0.038 0.000 0.767 48 A CB 0.176 19.145 19.000 -0.052 0.000 0.942 48 A HN 1.891 nan 8.150 nan 0.000 0.514 49 A N 3.028 125.831 122.820 -0.028 0.000 1.898 49 A HA 0.087 4.407 4.320 0.000 0.000 0.216 49 A C 1.093 178.527 177.584 -0.250 0.000 1.181 49 A CA 1.209 53.201 52.037 -0.076 0.000 0.620 49 A CB -0.266 18.776 19.000 0.071 0.000 0.819 49 A HN 0.906 nan 8.150 nan 0.000 0.442 50 H N -2.581 116.426 119.070 -0.105 0.000 2.894 50 H HA 0.572 5.128 4.556 0.000 0.000 0.368 50 H C -1.687 173.440 175.328 -0.334 0.000 1.181 50 H CA -0.693 55.214 56.048 -0.235 0.000 1.146 50 H CB 2.075 31.661 29.762 -0.292 0.000 1.839 50 H HN -0.005 nan 8.280 nan 0.000 0.557 51 V N 3.204 122.923 119.914 -0.324 0.000 2.419 51 V HA 0.118 4.238 4.120 0.000 0.000 0.287 51 V C -0.325 175.508 176.094 -0.435 0.000 1.017 51 V CA -0.771 61.346 62.300 -0.306 0.000 0.844 51 V CB 1.061 32.765 31.823 -0.199 0.000 1.011 51 V HN 0.670 nan 8.190 nan 0.000 0.429 52 H N 4.656 123.657 119.070 -0.114 0.000 2.548 52 H HA 0.511 5.067 4.556 0.000 0.000 0.331 52 H C -0.665 174.538 175.328 -0.209 0.000 1.093 52 H CA -0.532 55.413 56.048 -0.171 0.000 1.367 52 H CB 2.558 32.270 29.762 -0.083 0.000 1.455 52 H HN 0.419 nan 8.280 nan 0.000 0.519 53 L N 4.198 125.288 121.223 -0.222 0.000 2.319 53 L HA 0.257 4.597 4.340 0.000 0.000 0.281 53 L C -0.957 175.869 176.870 -0.074 0.000 1.005 53 L CA -0.641 54.045 54.840 -0.256 0.000 0.828 53 L CB 1.281 42.965 42.059 -0.625 0.000 1.227 53 L HN 0.297 nan 8.230 nan 0.000 0.415 54 V N 6.397 126.311 119.914 -0.000 0.000 2.407 54 V HA 0.441 4.561 4.120 0.000 0.000 0.278 54 V C -0.621 175.543 176.094 0.117 0.000 1.037 54 V CA -0.432 61.889 62.300 0.035 0.000 0.900 54 V CB 0.731 32.553 31.823 -0.002 0.000 0.983 54 V HN 0.719 nan 8.190 nan 0.000 0.459 55 Y N 2.311 122.656 120.300 0.076 0.000 2.512 55 Y HA 0.907 5.457 4.550 0.000 0.000 0.348 55 Y C 0.496 176.481 175.900 0.142 0.000 0.990 55 Y CA -0.555 57.617 58.100 0.120 0.000 1.033 55 Y CB 1.603 40.177 38.460 0.189 0.000 1.259 55 Y HN 0.613 nan 8.280 nan 0.000 0.461 56 G N 1.504 110.417 108.800 0.188 0.000 3.287 56 G HA2 0.068 4.028 3.960 0.000 0.000 0.172 56 G HA3 0.068 4.028 3.960 0.000 0.000 0.172 56 G C -0.543 174.552 174.900 0.326 0.000 1.922 56 G CA -0.285 44.903 45.100 0.147 0.000 0.952 56 G HN 0.849 nan 8.290 nan 0.000 0.520 57 H N -1.009 118.171 119.070 0.183 0.000 2.437 57 H HA 0.402 4.958 4.556 0.000 0.000 0.338 57 H C 1.336 176.799 175.328 0.224 0.000 1.495 57 H CA -0.116 56.054 56.048 0.204 0.000 1.453 57 H CB 1.010 30.846 29.762 0.123 0.000 1.707 57 H HN 0.780 nan 8.280 nan 0.000 0.655 58 G N -0.460 108.187 108.800 -0.255 0.000 2.136 58 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 58 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 58 G C 1.178 176.017 174.900 -0.101 0.000 0.989 58 G CA 0.746 45.720 45.100 -0.211 0.000 0.682 58 G HN 0.909 nan 8.290 nan 0.000 0.522 59 G N 0.348 109.139 108.800 -0.015 0.000 2.505 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 59 G C 1.321 176.032 174.900 -0.315 0.000 1.145 59 G CA 1.771 46.730 45.100 -0.234 0.000 0.761 59 G HN 0.518 nan 8.290 nan 0.000 0.571 60 D N 0.546 120.826 120.400 -0.200 0.000 2.078 60 D HA -0.070 4.570 4.640 0.000 0.000 0.193 60 D C 2.746 178.931 176.300 -0.193 0.000 0.990 60 D CA 0.676 54.556 54.000 -0.200 0.000 0.827 60 D CB -0.440 40.283 40.800 -0.127 0.000 0.975 60 D HN 0.308 nan 8.370 nan 0.000 0.451 61 L N 0.472 121.609 121.223 -0.143 0.000 2.043 61 L HA -0.192 4.148 4.340 0.000 0.000 0.212 61 L C 2.673 179.494 176.870 -0.081 0.000 1.075 61 L CA 0.787 55.569 54.840 -0.098 0.000 0.752 61 L CB -0.450 41.567 42.059 -0.071 0.000 0.891 61 L HN 0.025 nan 8.230 nan 0.000 0.432 62 L N -0.530 120.647 121.223 -0.077 0.000 2.027 62 L HA -0.208 4.132 4.340 0.000 0.000 0.206 62 L C 2.635 179.493 176.870 -0.020 0.000 1.074 62 L CA 1.409 56.273 54.840 0.040 0.000 0.745 62 L CB -0.418 41.742 42.059 0.168 0.000 0.898 62 L HN 0.127 nan 8.230 nan 0.000 0.433 63 K N -0.506 119.604 120.400 -0.482 0.000 2.103 63 K HA -0.238 4.082 4.320 0.000 0.000 0.207 63 K C 2.212 178.623 176.600 -0.315 0.000 1.048 63 K CA 1.369 57.172 56.287 -0.807 0.000 0.930 63 K CB -0.123 31.773 32.500 -1.006 0.000 0.716 63 K HN 0.265 nan 8.250 nan 0.000 0.444 64 Q N -0.114 119.555 119.800 -0.218 0.000 2.002 64 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 64 Q C 2.104 178.066 176.000 -0.065 0.000 0.988 64 Q CA 1.788 57.516 55.803 -0.125 0.000 0.843 64 Q CB -0.139 28.536 28.738 -0.105 0.000 0.908 64 Q HN 0.394 nan 8.270 nan 0.000 0.420 65 A N -0.260 122.538 122.820 -0.036 0.000 1.969 65 A HA -0.100 4.220 4.320 0.000 0.000 0.218 65 A C 1.371 178.975 177.584 0.033 0.000 1.169 65 A CA 0.993 53.029 52.037 -0.001 0.000 0.635 65 A CB 0.031 19.036 19.000 0.008 0.000 0.810 65 A HN 0.321 nan 8.150 nan 0.000 0.445 66 L N 0.013 121.292 121.223 0.094 0.000 2.818 66 L HA 0.127 4.467 4.340 0.000 0.000 0.243 66 L C 1.907 178.861 176.870 0.139 0.000 1.185 66 L CA 0.645 55.571 54.840 0.143 0.000 0.988 66 L CB -0.177 42.039 42.059 0.262 0.000 1.292 66 L HN 0.592 nan 8.230 nan 0.000 0.519 67 K N -1.176 119.257 120.400 0.057 0.000 2.286 67 K HA -0.173 4.147 4.320 0.000 0.000 0.203 67 K C 0.315 176.935 176.600 0.034 0.000 1.045 67 K CA 1.599 57.900 56.287 0.023 0.000 0.935 67 K CB -0.054 32.428 32.500 -0.030 0.000 0.737 67 K HN 0.221 nan 8.250 nan 0.000 0.460 68 D N 1.362 121.779 120.400 0.029 0.000 2.328 68 D HA 0.054 4.694 4.640 0.000 0.000 0.226 68 D C -0.417 175.896 176.300 0.022 0.000 1.066 68 D CA 0.416 54.426 54.000 0.017 0.000 0.861 68 D CB 0.146 40.947 40.800 0.002 0.000 0.912 68 D HN 0.302 nan 8.370 nan 0.000 0.521 69 D N 0.620 121.050 120.400 0.050 0.000 2.252 69 D HA 0.052 4.692 4.640 0.000 0.000 0.245 69 D C 0.015 176.350 176.300 0.057 0.000 1.009 69 D CA -0.498 53.523 54.000 0.036 0.000 0.870 69 D CB 1.437 42.252 40.800 0.025 0.000 1.251 69 D HN -0.186 nan 8.370 nan 0.000 0.460 70 N N 2.667 121.374 118.700 0.012 0.000 2.968 70 N HA 0.120 4.860 4.740 0.000 0.000 0.271 70 N C -1.126 174.370 175.510 -0.023 0.000 1.174 70 N CA -0.059 52.995 53.050 0.007 0.000 1.096 70 N CB -0.413 38.053 38.487 -0.035 0.000 1.403 70 N HN 0.330 nan 8.380 nan 0.000 0.522 71 L N 1.529 122.769 121.223 0.028 0.000 2.329 71 L HA 0.372 4.712 4.340 0.000 0.000 0.279 71 L C 0.408 177.208 176.870 -0.118 0.000 1.014 71 L CA -1.138 53.612 54.840 -0.150 0.000 0.814 71 L CB 1.374 43.192 42.059 -0.402 0.000 1.257 71 L HN 0.228 nan 8.230 nan 0.000 0.424 72 N N 2.125 120.686 118.700 -0.231 0.000 2.415 72 N HA 0.139 4.879 4.740 0.000 0.000 0.246 72 N C -1.317 174.059 175.510 -0.223 0.000 1.078 72 N CA -0.378 52.582 53.050 -0.149 0.000 0.942 72 N CB 0.364 38.717 38.487 -0.223 0.000 1.140 72 N HN 0.278 nan 8.380 nan 0.000 0.501 73 W N 3.537 124.826 121.300 -0.017 0.000 2.356 73 W HA 0.298 4.958 4.660 0.000 0.000 0.311 73 W C -0.236 176.366 176.519 0.137 0.000 1.328 73 W CA -0.559 56.859 57.345 0.121 0.000 1.251 73 W CB 0.568 30.109 29.460 0.136 0.000 1.280 73 W HN 0.093 nan 8.180 nan 0.000 0.524 74 V N 6.388 126.449 119.914 0.244 0.000 2.350 74 V HA 0.262 4.382 4.120 0.000 0.000 0.285 74 V C 0.012 176.035 176.094 -0.118 0.000 1.014 74 V CA -1.185 61.161 62.300 0.077 0.000 0.831 74 V CB 1.019 32.838 31.823 -0.008 0.000 1.000 74 V HN 0.446 nan 8.190 nan 0.000 0.433 75 L N 4.266 125.362 121.223 -0.213 0.000 2.371 75 L HA 0.450 4.790 4.340 0.000 0.000 0.272 75 L C 0.200 176.911 176.870 -0.265 0.000 1.124 75 L CA -0.033 54.475 54.840 -0.554 0.000 0.816 75 L CB 1.196 43.086 42.059 -0.282 0.000 1.129 75 L HN 0.695 nan 8.230 nan 0.000 0.448 76 Q N 3.481 123.128 119.800 -0.255 0.000 2.456 76 Q HA 0.258 4.598 4.340 0.000 0.000 0.252 76 Q C 0.480 176.463 176.000 -0.029 0.000 1.042 76 Q CA -0.173 55.594 55.803 -0.061 0.000 0.766 76 Q CB 1.765 30.503 28.738 -0.001 0.000 1.196 76 Q HN 0.950 nan 8.270 nan 0.000 0.504 77 A N 3.747 126.568 122.820 0.002 0.000 1.927 77 A HA -0.150 4.170 4.320 0.000 0.000 0.220 77 A C 0.549 178.134 177.584 0.002 0.000 1.185 77 A CA 1.492 53.530 52.037 0.001 0.000 0.639 77 A CB 0.139 19.148 19.000 0.015 0.000 0.820 77 A HN 0.646 nan 8.150 nan 0.000 0.451 78 E N -0.466 119.741 120.200 0.013 0.000 2.312 78 E HA 0.349 4.699 4.350 0.000 0.000 0.267 78 E C -1.036 175.552 176.600 -0.020 0.000 0.894 78 E CA -0.797 55.588 56.400 -0.024 0.000 0.773 78 E CB 0.634 30.294 29.700 -0.066 0.000 1.241 78 E HN 0.195 nan 8.360 nan 0.000 0.432 79 Q N 1.672 121.468 119.800 -0.006 0.000 3.004 79 Q HA 0.178 4.518 4.340 0.000 0.000 0.256 79 Q C 0.422 176.430 176.000 0.013 0.000 1.387 79 Q CA 0.172 55.990 55.803 0.025 0.000 0.962 79 Q CB -0.641 28.118 28.738 0.036 0.000 1.676 79 Q HN 0.381 nan 8.270 nan 0.000 0.568 80 L N -0.344 120.865 121.223 -0.024 0.000 2.848 80 L HA 0.314 4.654 4.340 0.000 0.000 0.240 80 L C 0.775 177.759 176.870 0.190 0.000 1.232 80 L CA -0.323 54.510 54.840 -0.011 0.000 1.031 80 L CB -0.330 41.507 42.059 -0.369 0.000 1.338 80 L HN 0.569 nan 8.230 nan 0.000 0.509 81 G N -0.359 108.555 108.800 0.189 0.000 2.712 81 G HA2 -0.242 3.718 3.960 0.000 0.000 0.686 81 G HA3 -0.242 3.718 3.960 0.000 0.000 0.686 81 G C 0.414 175.462 174.900 0.246 0.000 1.321 81 G CA -0.277 44.963 45.100 0.234 0.000 0.813 81 G HN 0.105 nan 8.290 nan 0.000 0.599 82 T N 0.964 115.656 114.554 0.230 0.000 2.699 82 T HA -0.106 4.244 4.350 0.000 0.000 0.268 82 T C 2.695 177.505 174.700 0.184 0.000 1.036 82 T CA 2.860 65.083 62.100 0.204 0.000 1.147 82 T CB -0.638 68.373 68.868 0.239 0.000 0.862 82 T HN 1.559 nan 8.240 nan 0.000 0.446 83 G N 0.710 109.652 108.800 0.237 0.000 2.421 83 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 83 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 83 G C 1.367 176.334 174.900 0.111 0.000 1.171 83 G CA 0.906 46.133 45.100 0.212 0.000 0.775 83 G HN 0.585 nan 8.290 nan 0.000 0.543 84 H N 1.285 120.378 119.070 0.037 0.000 2.353 84 H HA -0.009 4.547 4.556 0.000 0.000 0.300 84 H C 2.729 178.008 175.328 -0.082 0.000 1.090 84 H CA 1.550 57.506 56.048 -0.154 0.000 1.327 84 H CB -0.133 29.558 29.762 -0.120 0.000 1.383 84 H HN 0.297 nan 8.280 nan 0.000 0.508 85 A N 1.442 124.277 122.820 0.025 0.000 1.877 85 A HA -0.159 4.161 4.320 0.000 0.000 0.216 85 A C 2.555 180.098 177.584 -0.069 0.000 1.186 85 A CA 1.600 53.625 52.037 -0.020 0.000 0.620 85 A CB -0.547 18.488 19.000 0.059 0.000 0.822 85 A HN 0.339 nan 8.150 nan 0.000 0.443 86 M N -0.260 119.333 119.600 -0.011 0.000 2.149 86 M HA -0.212 4.268 4.480 0.000 0.000 0.261 86 M C 2.204 178.445 176.300 -0.098 0.000 1.064 86 M CA 1.549 56.866 55.300 0.027 0.000 1.102 86 M CB -1.432 31.233 32.600 0.109 0.000 1.369 86 M HN 0.558 nan 8.290 nan 0.000 0.408 87 Q N -0.447 119.237 119.800 -0.193 0.000 2.124 87 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 87 Q C 2.011 177.821 176.000 -0.317 0.000 0.977 87 Q CA 1.022 56.652 55.803 -0.288 0.000 0.850 87 Q CB -0.126 28.399 28.738 -0.355 0.000 0.901 87 Q HN 0.511 nan 8.270 nan 0.000 0.429 88 Q N -0.201 119.417 119.800 -0.302 0.000 2.226 88 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 88 Q C 1.770 177.710 176.000 -0.101 0.000 0.975 88 Q CA 1.477 57.157 55.803 -0.206 0.000 0.866 88 Q CB -0.200 28.435 28.738 -0.172 0.000 0.915 88 Q HN 0.396 nan 8.270 nan 0.000 0.440 89 A N 0.444 123.186 122.820 -0.131 0.000 2.044 89 A HA 0.275 4.595 4.320 0.000 0.000 0.213 89 A C 2.295 179.562 177.584 -0.528 0.000 1.169 89 A CA 0.942 52.932 52.037 -0.078 0.000 0.724 89 A CB -0.347 18.692 19.000 0.065 0.000 0.840 89 A HN 0.283 nan 8.150 nan 0.000 0.463 90 A N 1.080 123.300 122.820 -1.000 0.000 1.971 90 A HA -0.155 4.165 4.320 0.000 0.000 0.222 90 A C 0.042 177.049 177.584 -0.962 0.000 1.182 90 A CA 2.230 53.286 52.037 -1.635 0.000 0.649 90 A CB -1.778 16.729 19.000 -0.822 0.000 0.818 90 A HN 0.438 nan 8.150 nan 0.000 0.458 91 P HA -0.094 nan 4.420 nan 0.000 0.223 91 P C 0.508 177.474 177.300 -0.556 0.000 1.144 91 P CA 0.897 63.681 63.100 -0.527 0.000 0.783 91 P CB -0.129 31.225 31.700 -0.576 0.000 0.771 92 F N -3.067 116.704 119.950 -0.298 0.000 2.695 92 F HA 0.228 4.755 4.527 0.000 0.000 0.303 92 F C 1.012 176.821 175.800 0.014 0.000 1.091 92 F CA -0.401 57.517 58.000 -0.137 0.000 1.300 92 F CB -0.345 38.576 39.000 -0.131 0.000 1.071 92 F HN -0.200 nan 8.300 nan 0.000 0.578 93 F N 0.979 120.879 119.950 -0.083 0.000 2.429 93 F HA 0.490 5.017 4.527 0.000 0.000 0.348 93 F C 0.826 176.596 175.800 -0.051 0.000 1.109 93 F CA -1.311 56.647 58.000 -0.069 0.000 1.232 93 F CB 0.553 39.504 39.000 -0.081 0.000 1.157 93 F HN -0.152 nan 8.300 nan 0.000 0.564 94 A N 2.021 124.937 122.820 0.161 0.000 2.293 94 A HA 0.206 4.526 4.320 0.000 0.000 0.302 94 A C 0.502 178.124 177.584 0.063 0.000 1.119 94 A CA -0.707 51.378 52.037 0.079 0.000 0.823 94 A CB 0.498 19.538 19.000 0.066 0.000 1.097 94 A HN 0.775 nan 8.150 nan 0.000 0.491 95 D N 0.124 120.540 120.400 0.027 0.000 2.347 95 D HA -0.061 4.579 4.640 0.000 0.000 0.213 95 D C 0.526 176.826 176.300 -0.001 0.000 0.985 95 D CA 0.817 54.820 54.000 0.004 0.000 0.879 95 D CB 0.195 40.985 40.800 -0.017 0.000 0.919 95 D HN 0.584 nan 8.370 nan 0.000 0.526 96 D N 1.105 121.512 120.400 0.011 0.000 2.162 96 D HA -0.050 4.590 4.640 0.000 0.000 0.205 96 D C 1.069 177.374 176.300 0.009 0.000 0.964 96 D CA 0.460 54.466 54.000 0.010 0.000 0.847 96 D CB 0.347 41.158 40.800 0.019 0.000 0.988 96 D HN 0.484 nan 8.370 nan 0.000 0.480 97 E N 1.513 121.723 120.200 0.016 0.000 2.345 97 E HA 0.180 4.530 4.350 0.000 0.000 0.259 97 E C -0.551 176.038 176.600 -0.018 0.000 1.117 97 E CA -0.599 55.806 56.400 0.008 0.000 0.913 97 E CB 1.050 30.767 29.700 0.027 0.000 1.057 97 E HN -0.229 nan 8.360 nan 0.000 0.432 98 D N 0.709 121.094 120.400 -0.025 0.000 2.283 98 D HA 0.315 4.955 4.640 0.000 0.000 0.248 98 D C -0.331 175.911 176.300 -0.097 0.000 1.072 98 D CA -0.258 53.717 54.000 -0.042 0.000 0.929 98 D CB 0.945 41.732 40.800 -0.021 0.000 1.182 98 D HN 0.299 nan 8.370 nan 0.000 0.433 99 I N 2.401 122.884 120.570 -0.145 0.000 2.389 99 I HA 0.237 4.407 4.170 0.000 0.000 0.288 99 I C -0.405 175.615 176.117 -0.161 0.000 0.999 99 I CA -0.761 60.371 61.300 -0.280 0.000 1.129 99 I CB 1.294 38.934 38.000 -0.600 0.000 1.288 99 I HN 0.146 nan 8.210 nan 0.000 0.444 100 L N 8.579 129.723 121.223 -0.132 0.000 2.307 100 L HA 0.645 4.985 4.340 0.000 0.000 0.284 100 L C -0.297 176.522 176.870 -0.086 0.000 1.023 100 L CA -0.374 54.423 54.840 -0.071 0.000 0.810 100 L CB 1.427 43.460 42.059 -0.043 0.000 1.231 100 L HN 0.627 nan 8.230 nan 0.000 0.423 101 M N 5.090 124.653 119.600 -0.062 0.000 2.294 101 M HA 0.701 5.181 4.480 0.000 0.000 0.335 101 M C -1.807 174.423 176.300 -0.117 0.000 1.079 101 M CA -0.458 54.778 55.300 -0.107 0.000 0.982 101 M CB 1.696 34.236 32.600 -0.100 0.000 1.651 101 M HN 0.517 nan 8.290 nan 0.000 0.437 102 L N 1.991 123.092 121.223 -0.203 0.000 2.277 102 L HA 0.697 5.037 4.340 0.000 0.000 0.254 102 L C -1.545 175.106 176.870 -0.366 0.000 1.044 102 L CA -1.052 53.712 54.840 -0.127 0.000 0.842 102 L CB 2.392 44.438 42.059 -0.022 0.000 1.422 102 L HN 0.648 nan 8.230 nan 0.000 0.422 103 Y N -1.216 119.092 120.300 0.013 0.000 2.409 103 Y HA 0.387 4.937 4.550 0.000 0.000 0.343 103 Y C 1.011 176.919 175.900 0.014 0.000 0.973 103 Y CA -0.704 57.406 58.100 0.017 0.000 1.064 103 Y CB 1.846 40.316 38.460 0.017 0.000 1.207 103 Y HN 0.637 nan 8.280 nan 0.000 0.452 104 G N 0.459 109.331 108.800 0.120 0.000 2.509 104 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 104 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 104 G C 0.447 175.404 174.900 0.096 0.000 1.124 104 G CA 0.932 46.082 45.100 0.083 0.000 0.776 104 G HN 0.734 nan 8.290 nan 0.000 0.547 105 D N -0.470 120.004 120.400 0.124 0.000 2.463 105 D HA 0.164 4.804 4.640 0.000 0.000 0.224 105 D C 0.198 176.530 176.300 0.053 0.000 1.174 105 D CA -0.426 53.620 54.000 0.076 0.000 0.829 105 D CB 0.357 41.190 40.800 0.055 0.000 0.993 105 D HN 0.048 nan 8.370 nan 0.000 0.497 106 V N 2.522 122.480 119.914 0.074 0.000 2.313 106 V HA 0.205 4.325 4.120 0.000 0.000 0.262 106 V C -1.398 174.710 176.094 0.025 0.000 1.011 106 V CA -1.133 61.188 62.300 0.035 0.000 0.858 106 V CB 1.586 33.440 31.823 0.052 0.000 1.104 106 V HN 0.033 nan 8.190 nan 0.000 0.456 107 P HA -0.095 nan 4.420 nan 0.000 0.220 107 P C 1.137 178.358 177.300 -0.131 0.000 1.148 107 P CA 1.097 64.151 63.100 -0.076 0.000 0.803 107 P CB 0.567 32.174 31.700 -0.156 0.000 0.782 108 L N -0.972 120.196 121.223 -0.091 0.000 2.612 108 L HA 0.149 4.489 4.340 0.000 0.000 0.230 108 L C 1.300 178.172 176.870 0.003 0.000 1.140 108 L CA -0.792 54.017 54.840 -0.052 0.000 0.896 108 L CB -0.559 41.489 42.059 -0.017 0.000 1.065 108 L HN -0.065 nan 8.230 nan 0.000 0.447 109 I N 1.288 121.865 120.570 0.011 0.000 2.741 109 I HA -0.091 4.079 4.170 0.000 0.000 0.288 109 I C 0.962 177.101 176.117 0.037 0.000 1.192 109 I CA 0.097 61.414 61.300 0.027 0.000 1.426 109 I CB 0.594 38.617 38.000 0.039 0.000 1.367 109 I HN 0.146 nan 8.210 nan 0.000 0.563 110 S N 5.843 121.565 115.700 0.037 0.000 2.585 110 S HA 0.338 4.808 4.470 0.000 0.000 0.277 110 S C 1.080 175.701 174.600 0.036 0.000 1.241 110 S CA -0.668 57.557 58.200 0.042 0.000 1.041 110 S CB 1.611 64.834 63.200 0.038 0.000 0.987 110 S HN 0.508 nan 8.310 nan 0.000 0.512 111 V N 1.969 121.906 119.914 0.038 0.000 2.407 111 V HA -0.127 3.993 4.120 0.000 0.000 0.248 111 V C 2.894 179.002 176.094 0.023 0.000 1.055 111 V CA 2.119 64.436 62.300 0.029 0.000 1.049 111 V CB -0.990 30.850 31.823 0.029 0.000 0.662 111 V HN 1.000 nan 8.190 nan 0.000 0.455 112 E N 0.249 120.463 120.200 0.023 0.000 2.058 112 E HA -0.225 4.125 4.350 0.000 0.000 0.194 112 E C 2.307 178.917 176.600 0.017 0.000 0.997 112 E CA 2.133 58.544 56.400 0.019 0.000 0.801 112 E CB -0.236 29.476 29.700 0.019 0.000 0.746 112 E HN 0.600 nan 8.360 nan 0.000 0.450 113 T N 1.587 116.153 114.554 0.020 0.000 2.737 113 T HA -0.068 4.282 4.350 0.000 0.000 0.265 113 T C 2.039 176.749 174.700 0.017 0.000 1.038 113 T CA 0.883 62.994 62.100 0.020 0.000 1.144 113 T CB -0.168 68.714 68.868 0.024 0.000 0.866 113 T HN 0.146 nan 8.240 nan 0.000 0.434 114 L N 0.951 122.186 121.223 0.019 0.000 2.191 114 L HA -0.127 4.213 4.340 0.000 0.000 0.212 114 L C 2.798 179.674 176.870 0.011 0.000 1.103 114 L CA 1.035 55.885 54.840 0.016 0.000 0.769 114 L CB -0.439 41.630 42.059 0.017 0.000 0.908 114 L HN 0.228 nan 8.230 nan 0.000 0.438 115 Q N 0.558 120.364 119.800 0.010 0.000 2.123 115 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 115 Q C 2.236 178.239 176.000 0.005 0.000 0.966 115 Q CA 1.533 57.340 55.803 0.007 0.000 0.845 115 Q CB 0.018 28.760 28.738 0.008 0.000 0.907 115 Q HN 0.330 nan 8.270 nan 0.000 0.439 116 R N -0.413 120.090 120.500 0.004 0.000 2.115 116 R HA -0.064 4.276 4.340 0.000 0.000 0.226 116 R C 2.148 178.445 176.300 -0.005 0.000 1.100 116 R CA 1.049 57.148 56.100 -0.001 0.000 0.980 116 R CB -0.449 29.850 30.300 -0.002 0.000 0.875 116 R HN 0.252 nan 8.270 nan 0.000 0.445 117 L N 1.148 122.371 121.223 -0.001 0.000 2.141 117 L HA -0.088 4.252 4.340 0.000 0.000 0.209 117 L C 2.302 179.174 176.870 0.003 0.000 1.094 117 L CA 1.645 56.484 54.840 -0.001 0.000 0.763 117 L CB -0.274 41.789 42.059 0.007 0.000 0.908 117 L HN -0.046 nan 8.230 nan 0.000 0.437 118 R N -0.866 119.636 120.500 0.004 0.000 2.119 118 R HA -0.091 4.249 4.340 0.000 0.000 0.222 118 R C 1.598 177.901 176.300 0.005 0.000 1.088 118 R CA 1.247 57.351 56.100 0.006 0.000 0.984 118 R CB -0.064 30.238 30.300 0.004 0.000 0.884 118 R HN 0.404 nan 8.270 nan 0.000 0.447 119 D N 0.074 120.476 120.400 0.002 0.000 2.183 119 D HA -0.057 4.583 4.640 0.000 0.000 0.203 119 D C 1.237 177.537 176.300 0.001 0.000 0.969 119 D CA 1.145 55.146 54.000 0.002 0.000 0.842 119 D CB 0.120 40.920 40.800 -0.000 0.000 0.957 119 D HN 0.299 nan 8.370 nan 0.000 0.484 120 A N 0.247 123.064 122.820 -0.004 0.000 2.251 120 A HA -0.027 4.293 4.320 0.000 0.000 0.209 120 A C 1.162 178.747 177.584 0.002 0.000 1.187 120 A CA -0.047 51.985 52.037 -0.008 0.000 0.823 120 A CB -0.157 18.829 19.000 -0.024 0.000 0.846 120 A HN -0.085 nan 8.150 nan 0.000 0.486 121 K N 2.084 122.491 120.400 0.012 0.000 2.349 121 K HA 0.239 4.559 4.320 0.000 0.000 0.288 121 K C -2.527 174.093 176.600 0.033 0.000 1.058 121 K CA -1.507 54.796 56.287 0.027 0.000 0.953 121 K CB 0.786 33.307 32.500 0.035 0.000 0.997 121 K HN 0.184 nan 8.250 nan 0.000 0.477 122 P HA 0.145 nan 4.420 nan 0.000 0.280 122 P C -1.102 176.232 177.300 0.057 0.000 1.272 122 P CA -0.573 62.554 63.100 0.045 0.000 0.819 122 P CB 0.722 32.450 31.700 0.047 0.000 1.122 123 Q N -0.114 119.715 119.800 0.049 0.000 2.286 123 Q HA 0.326 4.666 4.340 0.000 0.000 0.290 123 Q C 1.562 177.605 176.000 0.072 0.000 1.049 123 Q CA 1.753 57.585 55.803 0.048 0.000 0.923 123 Q CB -0.842 27.917 28.738 0.036 0.000 1.183 123 Q HN 0.816 nan 8.270 nan 0.000 0.383 124 G N 1.636 110.478 108.800 0.069 0.000 2.219 124 G HA2 -0.311 3.649 3.960 0.000 0.000 0.271 124 G HA3 -0.311 3.649 3.960 0.000 0.000 0.271 124 G C 0.583 175.606 174.900 0.206 0.000 0.991 124 G CA 0.462 45.619 45.100 0.095 0.000 0.685 124 G HN 0.868 nan 8.290 nan 0.000 0.531 125 G N -1.064 107.845 108.800 0.181 0.000 2.574 125 G HA2 0.706 4.666 3.960 0.000 0.000 0.248 125 G HA3 0.706 4.666 3.960 0.000 0.000 0.248 125 G C -0.303 174.742 174.900 0.242 0.000 1.422 125 G CA -0.638 44.588 45.100 0.210 0.000 1.051 125 G HN 0.683 nan 8.290 nan 0.000 0.560 126 I N -0.385 120.273 120.570 0.146 0.000 2.656 126 I HA 0.427 4.597 4.170 0.000 0.000 0.292 126 I C 0.034 176.185 176.117 0.056 0.000 1.144 126 I CA -0.873 60.498 61.300 0.117 0.000 1.038 126 I CB 2.546 40.580 38.000 0.057 0.000 1.244 126 I HN 0.593 nan 8.210 nan 0.000 0.420 127 G N 5.515 114.345 108.800 0.051 0.000 2.319 127 G HA2 0.599 4.559 3.960 0.000 0.000 0.308 127 G HA3 0.599 4.559 3.960 0.000 0.000 0.308 127 G C -1.386 173.524 174.900 0.017 0.000 1.117 127 G CA -0.260 44.854 45.100 0.022 0.000 0.903 127 G HN 0.356 nan 8.290 nan 0.000 0.436 128 L N 2.935 124.157 121.223 -0.002 0.000 2.362 128 L HA 0.666 5.006 4.340 0.000 0.000 0.275 128 L C -0.947 175.920 176.870 -0.004 0.000 0.998 128 L CA -1.054 53.786 54.840 -0.001 0.000 0.820 128 L CB 2.031 44.081 42.059 -0.015 0.000 1.270 128 L HN 0.389 nan 8.230 nan 0.000 0.415 129 L N 4.899 126.131 121.223 0.015 0.000 2.264 129 L HA 0.770 5.110 4.340 0.000 0.000 0.289 129 L C -0.178 176.716 176.870 0.039 0.000 1.044 129 L CA 0.451 55.306 54.840 0.026 0.000 0.807 129 L CB 1.204 43.282 42.059 0.032 0.000 1.192 129 L HN 0.880 nan 8.230 nan 0.000 0.425 130 T N 2.292 116.909 114.554 0.105 0.000 2.883 130 T HA 0.844 5.194 4.350 0.000 0.000 0.301 130 T C -0.698 174.086 174.700 0.140 0.000 1.158 130 T CA -0.461 61.703 62.100 0.106 0.000 1.007 130 T CB 1.567 70.504 68.868 0.115 0.000 1.186 130 T HN 0.656 nan 8.240 nan 0.000 0.499 131 V N -1.115 118.768 119.914 -0.052 0.000 3.007 131 V HA 0.822 4.942 4.120 0.000 0.000 0.311 131 V C -1.327 174.645 176.094 -0.204 0.000 1.120 131 V CA -1.512 60.673 62.300 -0.192 0.000 0.980 131 V CB 1.732 33.457 31.823 -0.163 0.000 1.033 131 V HN 0.939 nan 8.190 nan 0.000 0.429 132 K N 3.913 124.158 120.400 -0.258 0.000 2.267 132 K HA 0.704 5.024 4.320 0.000 0.000 0.282 132 K C -0.870 175.665 176.600 -0.109 0.000 1.078 132 K CA -0.083 56.104 56.287 -0.167 0.000 0.903 132 K CB 0.969 33.357 32.500 -0.186 0.000 1.111 132 K HN 0.661 nan 8.250 nan 0.000 0.475 133 L N 2.502 123.687 121.223 -0.063 0.000 2.317 133 L HA 0.284 4.624 4.340 0.000 0.000 0.281 133 L C 0.362 177.234 176.870 0.005 0.000 1.024 133 L CA -0.767 54.059 54.840 -0.024 0.000 0.810 133 L CB 1.649 43.717 42.059 0.015 0.000 1.240 133 L HN 0.635 nan 8.230 nan 0.000 0.427 134 D N 1.032 121.434 120.400 0.004 0.000 2.371 134 D HA -0.057 4.583 4.640 0.000 0.000 0.234 134 D C 0.036 176.349 176.300 0.022 0.000 1.049 134 D CA 1.072 55.076 54.000 0.008 0.000 0.907 134 D CB 0.211 41.011 40.800 0.001 0.000 0.891 134 D HN 0.423 nan 8.370 nan 0.000 0.531 135 D N -0.467 119.959 120.400 0.043 0.000 2.634 135 D HA 0.071 4.711 4.640 0.000 0.000 0.236 135 D C -2.327 174.028 176.300 0.090 0.000 1.323 135 D CA -1.165 52.863 54.000 0.046 0.000 0.884 135 D CB 1.127 41.942 40.800 0.025 0.000 1.496 135 D HN -0.199 nan 8.370 nan 0.000 0.525 136 P HA 0.001 nan 4.420 nan 0.000 0.228 136 P C 0.050 177.403 177.300 0.088 0.000 1.151 136 P CA 0.637 63.851 63.100 0.191 0.000 0.770 136 P CB 0.059 31.844 31.700 0.141 0.000 0.786 137 T N 0.215 114.750 114.554 -0.031 0.000 2.709 137 T HA 0.217 4.567 4.350 0.000 0.000 0.269 137 T C 1.544 175.858 174.700 -0.644 0.000 1.008 137 T CA 1.211 63.160 62.100 -0.252 0.000 1.194 137 T CB -0.450 68.298 68.868 -0.199 0.000 0.986 137 T HN 0.407 nan 8.240 nan 0.000 0.508 138 G N 2.726 110.966 108.800 -0.933 0.000 2.284 138 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 138 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 138 G C -0.050 174.571 174.900 -0.465 0.000 1.009 138 G CA -0.586 44.039 45.100 -0.792 0.000 0.625 138 G HN 0.713 nan 8.290 nan 0.000 0.501 139 Y N 1.191 121.453 120.300 -0.063 0.000 2.335 139 Y HA 0.530 5.080 4.550 -0.000 0.000 0.323 139 Y C 1.375 177.280 175.900 0.008 0.000 1.224 139 Y CA -0.530 57.552 58.100 -0.031 0.000 1.241 139 Y CB 1.138 39.574 38.460 -0.041 0.000 1.235 139 Y HN 0.280 nan 8.280 nan 0.000 0.492 140 G N 2.318 111.209 108.800 0.151 0.000 2.406 140 G HA2 0.284 4.244 3.960 0.000 0.000 0.251 140 G HA3 0.284 4.244 3.960 0.000 0.000 0.251 140 G C -0.369 174.565 174.900 0.055 0.000 1.271 140 G CA -0.772 44.360 45.100 0.053 0.000 0.859 140 G HN 0.387 nan 8.290 nan 0.000 0.540 141 R N 1.434 121.953 120.500 0.031 0.000 2.428 141 R HA 0.229 4.569 4.340 0.000 0.000 0.294 141 R C 0.044 176.340 176.300 -0.007 0.000 1.000 141 R CA -1.082 55.031 56.100 0.021 0.000 0.960 141 R CB 1.428 31.737 30.300 0.016 0.000 1.076 141 R HN 0.306 nan 8.270 nan 0.000 0.475 142 I N 2.975 123.539 120.570 -0.010 0.000 2.389 142 I HA 0.031 4.201 4.170 0.000 0.000 0.295 142 I C 0.483 176.577 176.117 -0.039 0.000 1.117 142 I CA 0.073 61.356 61.300 -0.028 0.000 1.317 142 I CB -0.613 37.376 38.000 -0.020 0.000 1.431 142 I HN 0.284 nan 8.210 nan 0.000 0.521 143 T N 8.273 122.795 114.554 -0.053 0.000 2.769 143 T HA 0.254 4.604 4.350 0.000 0.000 0.293 143 T C 0.641 175.284 174.700 -0.096 0.000 0.931 143 T CA -0.098 61.965 62.100 -0.061 0.000 1.139 143 T CB 0.362 69.195 68.868 -0.058 0.000 0.881 143 T HN 0.433 nan 8.240 nan 0.000 0.532 144 R N 2.414 122.867 120.500 -0.079 0.000 2.803 144 R HA 0.542 4.882 4.340 0.000 0.000 0.276 144 R C -0.491 175.764 176.300 -0.075 0.000 0.978 144 R CA -0.830 55.211 56.100 -0.098 0.000 0.939 144 R CB 1.879 32.139 30.300 -0.066 0.000 1.179 144 R HN 0.577 nan 8.270 nan 0.000 0.472 145 E N 1.835 121.985 120.200 -0.083 0.000 2.432 145 E HA 0.166 4.516 4.350 0.000 0.000 0.272 145 E C -1.074 175.526 176.600 -0.000 0.000 0.937 145 E CA -0.428 55.957 56.400 -0.024 0.000 0.812 145 E CB 1.066 30.773 29.700 0.012 0.000 1.377 145 E HN 0.566 nan 8.360 nan 0.000 0.399 146 N N 1.868 120.571 118.700 0.005 0.000 2.818 146 N HA -0.192 4.548 4.740 0.000 0.000 0.250 146 N C 0.618 176.131 175.510 0.005 0.000 1.108 146 N CA 1.316 54.374 53.050 0.014 0.000 0.745 146 N CB -1.151 37.356 38.487 0.034 0.000 1.104 146 N HN 0.966 nan 8.380 nan 0.000 0.557 147 G N -1.078 107.715 108.800 -0.011 0.000 2.176 147 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 147 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 147 G C 0.000 174.880 174.900 -0.033 0.000 0.979 147 G CA 0.840 45.930 45.100 -0.016 0.000 0.641 147 G HN 0.499 nan 8.290 nan 0.000 0.530 148 K N 0.018 120.385 120.400 -0.055 0.000 2.118 148 K HA 0.647 4.967 4.320 0.000 0.000 0.254 148 K C 0.148 176.624 176.600 -0.206 0.000 0.961 148 K CA -0.882 55.343 56.287 -0.103 0.000 0.876 148 K CB 2.558 35.014 32.500 -0.074 0.000 1.077 148 K HN 0.003 nan 8.250 nan 0.000 0.440 149 V N 2.154 121.926 119.914 -0.237 0.000 2.530 149 V HA 0.042 4.162 4.120 0.000 0.000 0.282 149 V C 0.615 176.408 176.094 -0.503 0.000 1.048 149 V CA 0.266 62.407 62.300 -0.265 0.000 0.997 149 V CB 1.213 32.935 31.823 -0.167 0.000 0.987 149 V HN 0.928 nan 8.190 nan 0.000 0.477 150 T N 2.501 116.797 114.554 -0.430 0.000 2.987 150 T HA 0.466 4.816 4.350 0.000 0.000 0.248 150 T C 0.553 175.128 174.700 -0.207 0.000 0.997 150 T CA 0.663 62.466 62.100 -0.495 0.000 1.013 150 T CB 0.837 69.506 68.868 -0.331 0.000 1.077 150 T HN 0.968 nan 8.240 nan 0.000 0.483 151 G N 0.614 109.329 108.800 -0.143 0.000 2.340 151 G HA2 0.483 4.443 3.960 0.000 0.000 0.299 151 G HA3 0.483 4.443 3.960 0.000 0.000 0.299 151 G C -2.353 172.510 174.900 -0.061 0.000 1.291 151 G CA -0.731 44.322 45.100 -0.078 0.000 0.841 151 G HN 0.043 nan 8.290 nan 0.000 0.500 152 I N 0.805 121.352 120.570 -0.038 0.000 2.499 152 I HA 0.508 4.678 4.170 0.000 0.000 0.288 152 I C -0.414 175.683 176.117 -0.035 0.000 1.048 152 I CA -1.038 60.239 61.300 -0.038 0.000 1.062 152 I CB 1.199 39.173 38.000 -0.043 0.000 1.238 152 I HN 0.424 nan 8.210 nan 0.000 0.426 153 V N 6.785 126.681 119.914 -0.031 0.000 2.334 153 V HA 0.397 4.517 4.120 0.000 0.000 0.281 153 V C 0.294 176.364 176.094 -0.039 0.000 1.016 153 V CA -0.384 61.899 62.300 -0.029 0.000 0.832 153 V CB 1.146 32.956 31.823 -0.021 0.000 0.999 153 V HN 0.654 nan 8.190 nan 0.000 0.439 154 E N 4.435 124.588 120.200 -0.078 0.000 2.415 154 E HA 0.013 4.363 4.350 0.000 0.000 0.262 154 E C 1.081 177.682 176.600 0.002 0.000 1.038 154 E CA 0.098 56.458 56.400 -0.067 0.000 0.921 154 E CB 0.481 30.084 29.700 -0.162 0.000 0.950 154 E HN 0.846 nan 8.360 nan 0.000 0.438 155 H N 2.688 121.728 119.070 -0.051 0.000 2.321 155 H HA -0.195 4.361 4.556 0.000 0.000 0.295 155 H C 1.578 176.886 175.328 -0.033 0.000 1.102 155 H CA 2.354 58.375 56.048 -0.044 0.000 1.266 155 H CB 0.372 30.093 29.762 -0.069 0.000 1.363 155 H HN 0.223 nan 8.280 nan 0.000 0.492 156 K N 0.651 121.096 120.400 0.074 0.000 2.515 156 K HA -0.072 4.248 4.320 0.000 0.000 0.196 156 K C 0.421 177.017 176.600 -0.006 0.000 1.038 156 K CA 1.137 57.445 56.287 0.035 0.000 0.967 156 K CB 0.152 32.693 32.500 0.067 0.000 0.780 156 K HN 0.312 nan 8.250 nan 0.000 0.483 157 D N -0.586 119.803 120.400 -0.019 0.000 2.469 157 D HA 0.191 4.831 4.640 0.000 0.000 0.213 157 D C -0.544 175.732 176.300 -0.041 0.000 1.135 157 D CA 0.052 54.049 54.000 -0.004 0.000 0.834 157 D CB 0.719 41.545 40.800 0.043 0.000 1.009 157 D HN 0.185 nan 8.370 nan 0.000 0.507 158 A N 0.791 123.551 122.820 -0.100 0.000 2.310 158 A HA 0.580 4.900 4.320 0.000 0.000 0.299 158 A C 0.566 178.070 177.584 -0.134 0.000 1.147 158 A CA -0.405 51.559 52.037 -0.122 0.000 0.818 158 A CB 0.527 19.422 19.000 -0.175 0.000 1.096 158 A HN 0.069 nan 8.150 nan 0.000 0.495 159 T N -0.599 113.901 114.554 -0.091 0.000 2.902 159 T HA 0.303 4.653 4.350 0.000 0.000 0.283 159 T C 0.451 175.105 174.700 -0.077 0.000 1.009 159 T CA -0.440 61.615 62.100 -0.074 0.000 1.051 159 T CB 1.104 69.946 68.868 -0.044 0.000 0.999 159 T HN 0.577 nan 8.240 nan 0.000 0.474 160 D N 1.545 121.905 120.400 -0.067 0.000 2.242 160 D HA -0.226 4.414 4.640 0.000 0.000 0.190 160 D C 1.587 177.864 176.300 -0.039 0.000 1.012 160 D CA 2.095 56.064 54.000 -0.052 0.000 0.875 160 D CB 0.106 40.886 40.800 -0.033 0.000 0.922 160 D HN 0.732 nan 8.370 nan 0.000 0.448 161 E N 0.576 120.756 120.200 -0.032 0.000 2.007 161 E HA -0.200 4.150 4.350 0.000 0.000 0.194 161 E C 2.280 178.865 176.600 -0.025 0.000 0.999 161 E CA 1.407 57.794 56.400 -0.023 0.000 0.811 161 E CB -0.412 29.277 29.700 -0.018 0.000 0.762 161 E HN 0.537 nan 8.360 nan 0.000 0.450 162 Q N 0.407 120.188 119.800 -0.032 0.000 2.167 162 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 162 Q C 1.926 177.904 176.000 -0.036 0.000 0.970 162 Q CA 1.186 56.971 55.803 -0.031 0.000 0.855 162 Q CB -0.394 28.324 28.738 -0.033 0.000 0.911 162 Q HN 0.067 nan 8.270 nan 0.000 0.438 163 R N 0.551 121.013 120.500 -0.063 0.000 2.421 163 R HA -0.144 4.196 4.340 0.000 0.000 0.208 163 R C 0.746 177.037 176.300 -0.015 0.000 1.103 163 R CA 0.863 56.914 56.100 -0.081 0.000 1.065 163 R CB 0.159 30.363 30.300 -0.159 0.000 0.839 163 R HN 0.195 nan 8.270 nan 0.000 0.480 164 Q N -0.074 119.723 119.800 -0.004 0.000 2.084 164 Q HA 0.278 4.618 4.340 0.000 0.000 0.230 164 Q C -0.851 175.157 176.000 0.013 0.000 0.806 164 Q CA -0.148 55.663 55.803 0.013 0.000 1.083 164 Q CB 0.499 29.241 28.738 0.008 0.000 1.208 164 Q HN 0.252 nan 8.270 nan 0.000 0.462 165 I N 1.522 122.099 120.570 0.012 0.000 2.588 165 I HA -0.012 4.158 4.170 0.000 0.000 0.283 165 I C 1.153 177.282 176.117 0.020 0.000 1.119 165 I CA 0.416 61.721 61.300 0.009 0.000 1.419 165 I CB 1.218 39.219 38.000 0.003 0.000 1.394 165 I HN 0.291 nan 8.210 nan 0.000 0.562 166 Q N 3.334 123.141 119.800 0.011 0.000 2.402 166 Q HA 0.018 4.358 4.340 0.000 0.000 0.206 166 Q C 0.298 176.296 176.000 -0.003 0.000 0.919 166 Q CA 0.230 56.039 55.803 0.010 0.000 0.923 166 Q CB 0.310 29.047 28.738 -0.002 0.000 1.048 166 Q HN 0.558 nan 8.270 nan 0.000 0.515 167 E N 1.191 121.387 120.200 -0.007 0.000 2.257 167 E HA 0.092 4.442 4.350 0.000 0.000 0.278 167 E C -0.816 175.778 176.600 -0.010 0.000 1.049 167 E CA -0.217 56.174 56.400 -0.016 0.000 0.876 167 E CB 0.523 30.228 29.700 0.009 0.000 1.035 167 E HN -0.004 nan 8.360 nan 0.000 0.419 168 I N 3.790 124.336 120.570 -0.040 0.000 2.648 168 I HA 0.153 4.323 4.170 0.000 0.000 0.304 168 I C 0.038 176.110 176.117 -0.075 0.000 1.009 168 I CA -0.973 60.294 61.300 -0.056 0.000 1.114 168 I CB 1.462 39.381 38.000 -0.134 0.000 1.293 168 I HN 0.565 nan 8.210 nan 0.000 0.449 169 N N 2.104 120.766 118.700 -0.063 0.000 2.411 169 N HA 0.057 4.797 4.740 0.000 0.000 0.259 169 N C 1.027 176.471 175.510 -0.109 0.000 1.103 169 N CA 0.096 53.111 53.050 -0.058 0.000 0.954 169 N CB 0.824 39.291 38.487 -0.034 0.000 1.085 169 N HN 0.685 nan 8.380 nan 0.000 0.485 170 T N 0.846 115.345 114.554 -0.091 0.000 3.055 170 T HA 0.157 4.508 4.350 0.000 0.000 0.265 170 T C 1.384 176.020 174.700 -0.107 0.000 1.111 170 T CA 0.641 62.668 62.100 -0.122 0.000 1.118 170 T CB -0.431 68.396 68.868 -0.068 0.000 0.909 170 T HN 0.721 nan 8.240 nan 0.000 0.501 171 G N 1.162 109.947 108.800 -0.025 0.000 2.176 171 G HA2 -0.197 3.763 3.960 0.000 0.000 0.253 171 G HA3 -0.197 3.763 3.960 0.000 0.000 0.253 171 G C 0.033 175.095 174.900 0.270 0.000 0.979 171 G CA 0.075 45.218 45.100 0.073 0.000 0.641 171 G HN 0.649 nan 8.290 nan 0.000 0.530 172 I N 1.482 122.160 120.570 0.179 0.000 2.342 172 I HA 0.618 4.788 4.170 0.000 0.000 0.291 172 I C 0.388 176.563 176.117 0.097 0.000 1.010 172 I CA -0.866 60.541 61.300 0.178 0.000 1.308 172 I CB 1.126 39.205 38.000 0.132 0.000 1.400 172 I HN 0.329 nan 8.210 nan 0.000 0.488 173 L N 6.316 127.588 121.223 0.081 0.000 2.600 173 L HA 0.741 5.081 4.340 0.000 0.000 0.257 173 L C -1.235 175.662 176.870 0.046 0.000 1.048 173 L CA -0.763 54.112 54.840 0.059 0.000 0.869 173 L CB 1.938 44.036 42.059 0.065 0.000 1.482 173 L HN 0.529 nan 8.230 nan 0.000 0.408 174 I N 0.345 120.944 120.570 0.050 0.000 2.656 174 I HA 0.933 5.103 4.170 0.000 0.000 0.292 174 I C -1.206 174.960 176.117 0.081 0.000 1.144 174 I CA -0.290 61.034 61.300 0.040 0.000 1.038 174 I CB 1.811 39.822 38.000 0.019 0.000 1.244 174 I HN 1.241 nan 8.210 nan 0.000 0.420 175 A N 5.718 128.588 122.820 0.084 0.000 2.599 175 A HA 0.391 4.711 4.320 0.000 0.000 0.290 175 A C -1.354 176.256 177.584 0.044 0.000 1.101 175 A CA -0.781 51.335 52.037 0.133 0.000 0.674 175 A CB 1.385 20.592 19.000 0.345 0.000 1.277 175 A HN 0.762 nan 8.150 nan 0.000 0.419 176 N N 0.267 118.977 118.700 0.016 0.000 2.454 176 N HA 0.084 4.824 4.740 0.000 0.000 0.254 176 N C 1.290 176.761 175.510 -0.065 0.000 1.228 176 N CA 0.870 53.897 53.050 -0.039 0.000 0.900 176 N CB 1.299 39.752 38.487 -0.056 0.000 1.089 176 N HN 0.831 nan 8.380 nan 0.000 0.449 177 G N 3.057 111.834 108.800 -0.038 0.000 2.459 177 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 177 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 177 G C 1.440 176.353 174.900 0.021 0.000 1.183 177 G CA 1.290 46.411 45.100 0.036 0.000 0.776 177 G HN 0.786 nan 8.290 nan 0.000 0.552 178 A N 1.116 123.904 122.820 -0.054 0.000 1.865 178 A HA -0.120 4.200 4.320 0.000 0.000 0.217 178 A C 2.132 179.576 177.584 -0.235 0.000 1.191 178 A CA 2.265 54.237 52.037 -0.108 0.000 0.623 178 A CB -0.659 18.280 19.000 -0.101 0.000 0.826 178 A HN 0.306 nan 8.150 nan 0.000 0.444 179 D N -0.925 119.262 120.400 -0.355 0.000 2.106 179 D HA -0.206 4.434 4.640 0.000 0.000 0.191 179 D C 1.845 177.579 176.300 -0.944 0.000 0.997 179 D CA 1.961 55.486 54.000 -0.792 0.000 0.834 179 D CB -0.443 39.813 40.800 -0.905 0.000 0.956 179 D HN 0.407 nan 8.370 nan 0.000 0.448 180 M N 0.837 120.174 119.600 -0.438 0.000 2.108 180 M HA -0.179 4.301 4.480 0.000 0.000 0.261 180 M C 1.773 178.082 176.300 0.015 0.000 1.066 180 M CA 1.678 56.967 55.300 -0.020 0.000 1.107 180 M CB -0.030 32.703 32.600 0.222 0.000 1.356 180 M HN -0.182 nan 8.290 nan 0.000 0.406 181 K N -1.014 119.362 120.400 -0.040 0.000 2.147 181 K HA -0.181 4.139 4.320 0.000 0.000 0.205 181 K C 2.196 178.736 176.600 -0.101 0.000 1.049 181 K CA 1.551 57.788 56.287 -0.084 0.000 0.936 181 K CB -0.231 32.205 32.500 -0.106 0.000 0.722 181 K HN 0.369 nan 8.250 nan 0.000 0.446 182 R N 0.001 120.389 120.500 -0.187 0.000 2.061 182 R HA -0.129 4.211 4.340 0.000 0.000 0.230 182 R C 1.879 178.181 176.300 0.003 0.000 1.140 182 R CA 1.574 57.579 56.100 -0.160 0.000 0.940 182 R CB -0.138 29.987 30.300 -0.292 0.000 0.839 182 R HN 0.235 nan 8.270 nan 0.000 0.429 183 W N 1.120 122.443 121.300 0.038 0.000 2.335 183 W HA -0.177 4.483 4.660 0.000 0.000 0.311 183 W C 2.043 178.589 176.519 0.045 0.000 1.213 183 W CA 0.658 58.032 57.345 0.049 0.000 1.274 183 W CB -1.128 28.371 29.460 0.065 0.000 1.148 183 W HN 0.206 nan 8.180 nan 0.000 0.498 184 L N 0.259 121.639 121.223 0.261 0.000 2.129 184 L HA -0.233 4.107 4.340 0.000 0.000 0.212 184 L C 2.551 179.463 176.870 0.071 0.000 1.087 184 L CA 1.531 56.455 54.840 0.139 0.000 0.757 184 L CB -1.096 40.998 42.059 0.058 0.000 0.896 184 L HN -0.078 nan 8.230 nan 0.000 0.434 185 A N -0.292 122.559 122.820 0.051 0.000 2.016 185 A HA -0.111 4.209 4.320 0.000 0.000 0.217 185 A C 1.872 179.496 177.584 0.067 0.000 1.162 185 A CA 0.899 52.950 52.037 0.024 0.000 0.662 185 A CB -0.131 18.866 19.000 -0.005 0.000 0.812 185 A HN 0.324 nan 8.150 nan 0.000 0.450 186 K N 0.083 120.550 120.400 0.112 0.000 2.596 186 K HA 0.345 4.665 4.320 0.000 0.000 0.211 186 K C -0.636 176.044 176.600 0.134 0.000 1.046 186 K CA -0.182 56.177 56.287 0.120 0.000 1.202 186 K CB -0.042 32.542 32.500 0.141 0.000 0.925 186 K HN 0.390 nan 8.250 nan 0.000 0.486 187 L N 1.125 122.442 121.223 0.158 0.000 2.399 187 L HA 0.256 4.596 4.340 0.000 0.000 0.266 187 L C 0.749 177.740 176.870 0.202 0.000 1.114 187 L CA -0.392 54.563 54.840 0.192 0.000 0.804 187 L CB 1.246 43.462 42.059 0.261 0.000 1.146 187 L HN 0.144 nan 8.230 nan 0.000 0.451 188 T N -2.579 112.033 114.554 0.098 0.000 2.887 188 T HA 0.374 4.724 4.350 0.000 0.000 0.292 188 T C 0.038 174.575 174.700 -0.272 0.000 1.087 188 T CA -0.928 61.155 62.100 -0.028 0.000 1.009 188 T CB 1.562 70.408 68.868 -0.037 0.000 1.203 188 T HN 0.472 nan 8.240 nan 0.000 0.518 189 N N 0.392 118.857 118.700 -0.391 0.000 2.235 189 N HA 0.154 4.894 4.740 0.000 0.000 0.209 189 N C 0.063 175.371 175.510 -0.337 0.000 1.122 189 N CA -0.307 52.429 53.050 -0.523 0.000 0.845 189 N CB -0.338 37.814 38.487 -0.559 0.000 1.004 189 N HN 0.493 nan 8.380 nan 0.000 0.499 190 N N 2.551 121.108 118.700 -0.238 0.000 2.950 190 N HA 0.004 4.744 4.740 0.000 0.000 0.313 190 N C -0.733 174.677 175.510 -0.166 0.000 1.213 190 N CA 0.050 53.002 53.050 -0.164 0.000 1.184 190 N CB -0.592 37.833 38.487 -0.102 0.000 1.454 190 N HN 0.451 nan 8.380 nan 0.000 0.532 191 N N -1.992 116.589 118.700 -0.199 0.000 3.243 191 N HA 0.280 5.020 4.740 0.000 0.000 0.280 191 N C 0.636 176.092 175.510 -0.090 0.000 1.545 191 N CA -0.563 52.397 53.050 -0.150 0.000 0.854 191 N CB 0.233 38.559 38.487 -0.269 0.000 1.612 191 N HN -0.071 nan 8.380 nan 0.000 0.577 192 A N 0.087 122.900 122.820 -0.010 0.000 1.906 192 A HA -0.297 4.023 4.320 0.000 0.000 0.222 192 A C 1.488 179.070 177.584 -0.003 0.000 1.282 192 A CA 2.809 54.858 52.037 0.020 0.000 0.675 192 A CB -0.807 18.241 19.000 0.082 0.000 0.838 192 A HN 0.653 nan 8.150 nan 0.000 0.469 193 Q N -2.229 117.566 119.800 -0.009 0.000 2.215 193 Q HA 0.415 4.755 4.340 0.000 0.000 0.337 193 Q C 0.409 176.361 176.000 -0.080 0.000 0.887 193 Q CA 0.677 56.464 55.803 -0.026 0.000 1.134 193 Q CB -0.262 28.485 28.738 0.016 0.000 1.303 193 Q HN 1.183 nan 8.270 nan 0.000 0.421 194 G N 0.808 109.512 108.800 -0.160 0.000 2.361 194 G HA2 -0.321 3.639 3.960 0.000 0.000 0.294 194 G HA3 -0.321 3.639 3.960 0.000 0.000 0.294 194 G C -0.128 174.573 174.900 -0.331 0.000 1.004 194 G CA 0.952 45.901 45.100 -0.252 0.000 0.870 194 G HN 0.440 nan 8.290 nan 0.000 0.510 195 E N -1.304 118.721 120.200 -0.291 0.000 2.227 195 E HA 0.515 4.865 4.350 0.000 0.000 0.268 195 E C -0.558 175.849 176.600 -0.321 0.000 0.990 195 E CA -1.014 55.280 56.400 -0.176 0.000 0.856 195 E CB 0.787 30.544 29.700 0.096 0.000 1.159 195 E HN 0.272 nan 8.360 nan 0.000 0.401 196 Y N 0.705 121.010 120.300 0.008 0.000 2.404 196 Y HA 0.127 4.677 4.550 0.000 0.000 0.344 196 Y C -0.272 175.738 175.900 0.182 0.000 0.995 196 Y CA -0.384 57.734 58.100 0.030 0.000 1.201 196 Y CB -0.054 38.462 38.460 0.094 0.000 1.151 196 Y HN 0.342 nan 8.280 nan 0.000 0.517 197 Y N 4.146 124.541 120.300 0.159 0.000 2.436 197 Y HA 0.042 4.592 4.550 0.000 0.000 0.343 197 Y C 1.359 177.337 175.900 0.130 0.000 1.008 197 Y CA -0.766 57.407 58.100 0.123 0.000 1.241 197 Y CB 0.812 39.314 38.460 0.071 0.000 1.153 197 Y HN 0.675 nan 8.280 nan 0.000 0.521 198 I N 2.847 123.591 120.570 0.290 0.000 2.493 198 I HA -0.239 3.931 4.170 0.000 0.000 0.254 198 I C 2.258 178.465 176.117 0.150 0.000 1.160 198 I CA 1.827 63.252 61.300 0.207 0.000 1.445 198 I CB -0.279 37.835 38.000 0.189 0.000 1.086 198 I HN 0.704 nan 8.210 nan 0.000 0.433 199 T N -2.520 112.107 114.554 0.122 0.000 3.025 199 T HA -0.128 4.222 4.350 0.000 0.000 0.270 199 T C 1.577 176.307 174.700 0.050 0.000 1.126 199 T CA 1.173 63.304 62.100 0.051 0.000 1.105 199 T CB -0.606 68.249 68.868 -0.021 0.000 0.884 199 T HN 0.324 nan 8.240 nan 0.000 0.522 200 D N 2.181 122.650 120.400 0.114 0.000 2.117 200 D HA -0.046 4.594 4.640 0.000 0.000 0.198 200 D C 2.155 178.441 176.300 -0.023 0.000 0.982 200 D CA 1.200 55.249 54.000 0.081 0.000 0.828 200 D CB -0.441 40.440 40.800 0.135 0.000 0.967 200 D HN 0.674 nan 8.370 nan 0.000 0.464 201 I N -1.326 119.222 120.570 -0.036 0.000 2.597 201 I HA -0.238 3.932 4.170 0.000 0.000 0.262 201 I C 1.715 177.552 176.117 -0.466 0.000 1.194 201 I CA 0.943 62.102 61.300 -0.235 0.000 1.437 201 I CB -0.269 37.681 38.000 -0.084 0.000 1.096 201 I HN -0.132 nan 8.210 nan 0.000 0.451 202 I N 2.175 122.595 120.570 -0.250 0.000 2.202 202 I HA -0.188 3.982 4.170 0.000 0.000 0.242 202 I C 3.000 178.998 176.117 -0.198 0.000 1.091 202 I CA 1.681 62.837 61.300 -0.239 0.000 1.368 202 I CB -1.705 36.216 38.000 -0.133 0.000 1.058 202 I HN 0.400 nan 8.210 nan 0.000 0.410 203 A N 1.107 123.858 122.820 -0.114 0.000 1.854 203 A HA -0.112 4.208 4.320 0.000 0.000 0.214 203 A C 2.384 179.947 177.584 -0.036 0.000 1.192 203 A CA 0.990 53.022 52.037 -0.009 0.000 0.611 203 A CB -0.936 18.077 19.000 0.022 0.000 0.832 203 A HN 0.366 nan 8.150 nan 0.000 0.442 204 L N -0.654 120.491 121.223 -0.131 0.000 2.089 204 L HA -0.302 4.038 4.340 0.000 0.000 0.213 204 L C 2.938 179.689 176.870 -0.199 0.000 1.079 204 L CA 1.386 56.144 54.840 -0.137 0.000 0.758 204 L CB -0.501 41.459 42.059 -0.164 0.000 0.891 204 L HN 0.476 nan 8.230 nan 0.000 0.433 205 A N -1.702 120.821 122.820 -0.494 0.000 2.021 205 A HA -0.185 4.135 4.320 0.000 0.000 0.216 205 A C 2.087 179.682 177.584 0.018 0.000 1.163 205 A CA 0.636 52.477 52.037 -0.326 0.000 0.676 205 A CB -0.513 17.982 19.000 -0.841 0.000 0.818 205 A HN 0.433 nan 8.150 nan 0.000 0.453 206 Y N 0.690 120.911 120.300 -0.132 0.000 2.184 206 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 206 Y C 2.385 178.278 175.900 -0.013 0.000 1.129 206 Y CA 1.932 59.998 58.100 -0.055 0.000 1.144 206 Y CB -0.624 37.799 38.460 -0.061 0.000 0.995 206 Y HN 0.420 nan 8.280 nan 0.000 0.513 207 Q N 0.139 119.919 119.800 -0.033 0.000 2.135 207 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 207 Q C 1.676 177.641 176.000 -0.058 0.000 0.981 207 Q CA 1.869 57.611 55.803 -0.103 0.000 0.856 207 Q CB -0.231 28.499 28.738 -0.013 0.000 0.902 207 Q HN 0.631 nan 8.270 nan 0.000 0.425 208 E N -0.573 119.649 120.200 0.037 0.000 2.516 208 E HA -0.017 4.333 4.350 0.000 0.000 0.199 208 E C 0.748 177.376 176.600 0.046 0.000 1.069 208 E CA 0.310 56.762 56.400 0.086 0.000 0.876 208 E CB 0.021 29.853 29.700 0.221 0.000 0.843 208 E HN 0.529 nan 8.360 nan 0.000 0.530 209 G N 2.198 110.982 108.800 -0.027 0.000 2.160 209 G HA2 -0.339 3.621 3.960 0.000 0.000 0.251 209 G HA3 -0.339 3.621 3.960 0.000 0.000 0.251 209 G C 0.070 174.999 174.900 0.048 0.000 1.008 209 G CA 0.265 45.340 45.100 -0.041 0.000 0.724 209 G HN 0.194 nan 8.290 nan 0.000 0.514 210 R N 0.095 120.661 120.500 0.110 0.000 2.486 210 R HA 0.551 4.891 4.340 0.000 0.000 0.286 210 R C 0.318 176.712 176.300 0.157 0.000 0.999 210 R CA -0.605 55.585 56.100 0.151 0.000 0.993 210 R CB 1.205 31.649 30.300 0.239 0.000 1.084 210 R HN 0.420 nan 8.270 nan 0.000 0.487 211 E N 3.109 123.387 120.200 0.130 0.000 2.301 211 E HA 0.215 4.565 4.350 0.000 0.000 0.275 211 E C -1.004 175.644 176.600 0.079 0.000 1.030 211 E CA -0.500 55.965 56.400 0.110 0.000 0.852 211 E CB 1.078 30.826 29.700 0.081 0.000 1.060 211 E HN 0.496 nan 8.360 nan 0.000 0.401 212 I N 4.674 125.268 120.570 0.040 0.000 2.411 212 I HA 0.288 4.458 4.170 0.000 0.000 0.284 212 I C -1.497 174.609 176.117 -0.018 0.000 1.012 212 I CA -0.841 60.460 61.300 0.002 0.000 1.119 212 I CB 1.149 39.122 38.000 -0.045 0.000 1.261 212 I HN 0.263 nan 8.210 nan 0.000 0.448 213 V N 7.144 127.051 119.914 -0.011 0.000 2.509 213 V HA 0.657 4.777 4.120 0.000 0.000 0.284 213 V C 0.696 176.760 176.094 -0.050 0.000 1.047 213 V CA -0.403 61.879 62.300 -0.030 0.000 0.952 213 V CB 1.229 33.039 31.823 -0.022 0.000 0.988 213 V HN 0.835 nan 8.190 nan 0.000 0.469 214 A N 4.780 127.552 122.820 -0.081 0.000 2.305 214 A HA 0.849 5.169 4.320 0.000 0.000 0.322 214 A C -0.622 176.834 177.584 -0.214 0.000 1.187 214 A CA -0.459 51.512 52.037 -0.109 0.000 0.825 214 A CB 1.258 20.206 19.000 -0.087 0.000 1.164 214 A HN 0.656 nan 8.150 nan 0.000 0.498 215 V N 2.652 122.448 119.914 -0.196 0.000 3.001 215 V HA 0.502 4.622 4.120 0.000 0.000 0.314 215 V C -0.721 175.260 176.094 -0.189 0.000 1.099 215 V CA -0.825 61.327 62.300 -0.248 0.000 0.989 215 V CB 2.048 33.812 31.823 -0.097 0.000 1.040 215 V HN 0.967 nan 8.190 nan 0.000 0.434 216 H N 2.258 121.319 119.070 -0.015 0.000 2.621 216 H HA 0.588 5.144 4.556 0.000 0.000 0.360 216 H C -2.530 172.788 175.328 -0.016 0.000 1.163 216 H CA -2.117 53.919 56.048 -0.020 0.000 1.194 216 H CB 2.114 31.863 29.762 -0.021 0.000 1.649 216 H HN 0.428 nan 8.280 nan 0.000 0.532 217 P HA 0.134 nan 4.420 nan 0.000 0.282 217 P C 0.421 177.747 177.300 0.042 0.000 1.259 217 P CA -0.547 62.585 63.100 0.053 0.000 0.826 217 P CB 1.838 33.554 31.700 0.026 0.000 1.064 218 Q N 0.628 120.445 119.800 0.029 0.000 2.124 218 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 218 Q C 0.515 176.520 176.000 0.009 0.000 0.977 218 Q CA 1.584 57.399 55.803 0.021 0.000 0.850 218 Q CB -0.020 28.728 28.738 0.017 0.000 0.901 218 Q HN 0.535 nan 8.270 nan 0.000 0.429 219 R N -0.345 120.158 120.500 0.005 0.000 2.686 219 R HA 0.322 4.662 4.340 0.000 0.000 0.286 219 R C 0.884 177.176 176.300 -0.015 0.000 0.969 219 R CA -0.379 55.718 56.100 -0.004 0.000 0.898 219 R CB 1.460 31.761 30.300 0.001 0.000 1.183 219 R HN -0.017 nan 8.270 nan 0.000 0.456 220 L N 1.388 122.595 121.223 -0.026 0.000 2.131 220 L HA -0.211 4.129 4.340 0.000 0.000 0.210 220 L C 2.006 178.854 176.870 -0.036 0.000 1.092 220 L CA 1.977 56.791 54.840 -0.042 0.000 0.759 220 L CB -0.083 41.949 42.059 -0.046 0.000 0.903 220 L HN 0.857 nan 8.230 nan 0.000 0.435 221 S N -1.117 114.572 115.700 -0.019 0.000 2.400 221 S HA -0.247 4.223 4.470 0.000 0.000 0.232 221 S C 1.565 176.158 174.600 -0.013 0.000 1.025 221 S CA 1.287 59.480 58.200 -0.011 0.000 0.993 221 S CB -0.520 62.682 63.200 0.004 0.000 0.808 221 S HN 0.544 nan 8.310 nan 0.000 0.478 222 E N 0.802 120.997 120.200 -0.008 0.000 2.331 222 E HA -0.074 4.276 4.350 0.000 0.000 0.199 222 E C 1.501 178.093 176.600 -0.013 0.000 1.008 222 E CA 1.333 57.731 56.400 -0.003 0.000 0.843 222 E CB -0.217 29.486 29.700 0.006 0.000 0.761 222 E HN 0.766 nan 8.360 nan 0.000 0.507 223 V N -2.360 117.533 119.914 -0.034 0.000 3.330 223 V HA 0.171 4.291 4.120 0.000 0.000 0.309 223 V C 0.126 176.172 176.094 -0.080 0.000 1.481 223 V CA -0.476 61.792 62.300 -0.053 0.000 1.068 223 V CB 0.293 32.074 31.823 -0.071 0.000 0.935 223 V HN -0.083 nan 8.190 nan 0.000 0.453 224 E N 2.134 122.299 120.200 -0.059 0.000 2.360 224 E HA 0.474 4.824 4.350 0.000 0.000 0.269 224 E C 0.353 176.925 176.600 -0.046 0.000 1.022 224 E CA 0.597 56.965 56.400 -0.054 0.000 0.887 224 E CB 1.934 31.616 29.700 -0.030 0.000 0.990 224 E HN 0.578 nan 8.360 nan 0.000 0.426 225 G N 0.911 109.682 108.800 -0.048 0.000 2.461 225 G HA2 0.466 4.426 3.960 0.000 0.000 0.329 225 G HA3 0.466 4.426 3.960 0.000 0.000 0.329 225 G C -0.755 174.131 174.900 -0.023 0.000 1.170 225 G CA -0.517 44.557 45.100 -0.043 0.000 0.935 225 G HN 0.289 nan 8.290 nan 0.000 0.492 226 V N 1.544 121.447 119.914 -0.020 0.000 2.384 226 V HA 0.323 4.443 4.120 0.000 0.000 0.287 226 V C -0.129 175.944 176.094 -0.035 0.000 1.020 226 V CA -0.769 61.517 62.300 -0.023 0.000 0.850 226 V CB 1.612 33.421 31.823 -0.023 0.000 0.987 226 V HN 0.774 nan 8.190 nan 0.000 0.436 227 N N 2.983 121.659 118.700 -0.040 0.000 2.297 227 N HA 0.106 4.846 4.740 0.000 0.000 0.208 227 N C 0.130 175.593 175.510 -0.078 0.000 1.176 227 N CA 0.166 53.183 53.050 -0.056 0.000 0.882 227 N CB 0.805 39.266 38.487 -0.043 0.000 1.134 227 N HN 0.873 nan 8.380 nan 0.000 0.489 228 N N -1.132 117.535 118.700 -0.055 0.000 2.697 228 N HA 0.319 5.059 4.740 0.000 0.000 0.272 228 N C 0.186 175.683 175.510 -0.023 0.000 1.381 228 N CA -0.641 52.383 53.050 -0.043 0.000 0.797 228 N CB 1.175 39.661 38.487 -0.001 0.000 1.523 228 N HN -0.315 nan 8.380 nan 0.000 0.518 229 R N -0.875 119.631 120.500 0.010 0.000 2.189 229 R HA 0.093 4.433 4.340 0.000 0.000 0.218 229 R C 1.401 177.721 176.300 0.032 0.000 1.074 229 R CA 0.452 56.570 56.100 0.030 0.000 0.991 229 R CB -0.489 29.852 30.300 0.068 0.000 0.883 229 R HN 0.477 nan 8.270 nan 0.000 0.457 230 L N 1.300 122.541 121.223 0.030 0.000 2.027 230 L HA -0.168 4.172 4.340 0.000 0.000 0.206 230 L C 1.974 178.855 176.870 0.018 0.000 1.074 230 L CA 1.811 56.666 54.840 0.025 0.000 0.745 230 L CB -0.353 41.720 42.059 0.024 0.000 0.898 230 L HN 0.098 nan 8.230 nan 0.000 0.433 231 Q N -1.027 118.779 119.800 0.011 0.000 2.096 231 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 231 Q C 2.184 178.187 176.000 0.006 0.000 0.982 231 Q CA 1.861 57.668 55.803 0.006 0.000 0.850 231 Q CB -0.422 28.314 28.738 -0.002 0.000 0.901 231 Q HN 0.473 nan 8.270 nan 0.000 0.422 232 L N 0.681 121.907 121.223 0.006 0.000 2.046 232 L HA -0.186 4.154 4.340 0.000 0.000 0.208 232 L C 2.344 179.226 176.870 0.020 0.000 1.077 232 L CA 2.375 57.221 54.840 0.011 0.000 0.747 232 L CB -0.946 41.126 42.059 0.023 0.000 0.896 232 L HN 0.252 nan 8.230 nan 0.000 0.432 233 S N -0.704 115.013 115.700 0.028 0.000 2.399 233 S HA -0.239 4.231 4.470 0.000 0.000 0.231 233 S C 2.136 176.753 174.600 0.030 0.000 1.022 233 S CA 1.188 59.407 58.200 0.032 0.000 0.983 233 S CB -0.594 62.626 63.200 0.033 0.000 0.803 233 S HN 0.564 nan 8.310 nan 0.000 0.480 234 R N 0.642 121.156 120.500 0.024 0.000 2.092 234 R HA 0.195 4.535 4.340 0.000 0.000 0.231 234 R C 2.355 178.672 176.300 0.027 0.000 1.119 234 R CA 1.415 57.529 56.100 0.024 0.000 0.970 234 R CB -0.521 29.789 30.300 0.018 0.000 0.864 234 R HN 0.424 nan 8.270 nan 0.000 0.440 235 L N 0.242 121.476 121.223 0.019 0.000 2.156 235 L HA -0.122 4.218 4.340 0.000 0.000 0.208 235 L C 2.406 179.303 176.870 0.045 0.000 1.095 235 L CA 0.970 55.821 54.840 0.018 0.000 0.770 235 L CB -0.339 41.711 42.059 -0.016 0.000 0.914 235 L HN 0.153 nan 8.230 nan 0.000 0.439 236 E N 0.723 120.948 120.200 0.042 0.000 2.058 236 E HA -0.235 4.115 4.350 0.000 0.000 0.194 236 E C 2.216 178.883 176.600 0.111 0.000 0.997 236 E CA 1.384 57.828 56.400 0.073 0.000 0.801 236 E CB 0.074 29.805 29.700 0.053 0.000 0.746 236 E HN 0.050 nan 8.360 nan 0.000 0.450 237 R N -0.151 120.394 120.500 0.075 0.000 2.081 237 R HA -0.036 4.304 4.340 0.000 0.000 0.235 237 R C 2.420 178.763 176.300 0.072 0.000 1.131 237 R CA 1.159 57.299 56.100 0.067 0.000 0.960 237 R CB -1.142 29.185 30.300 0.046 0.000 0.856 237 R HN 0.179 nan 8.270 nan 0.000 0.436 238 V N 0.035 119.992 119.914 0.072 0.000 2.255 238 V HA -0.288 3.832 4.120 0.000 0.000 0.247 238 V C 1.952 178.097 176.094 0.085 0.000 1.051 238 V CA 1.944 64.282 62.300 0.063 0.000 1.018 238 V CB -0.675 31.183 31.823 0.058 0.000 0.641 238 V HN 0.240 nan 8.190 nan 0.000 0.445 239 Y N 0.849 121.145 120.300 -0.007 0.000 2.070 239 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 239 Y C 2.818 178.735 175.900 0.029 0.000 1.148 239 Y CA 2.035 60.133 58.100 -0.002 0.000 1.125 239 Y CB -0.349 38.097 38.460 -0.023 0.000 0.975 239 Y HN 0.208 nan 8.280 nan 0.000 0.492 240 Q N -0.580 119.297 119.800 0.127 0.000 2.096 240 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 240 Q C 2.612 178.626 176.000 0.023 0.000 0.982 240 Q CA 1.681 57.520 55.803 0.060 0.000 0.850 240 Q CB -0.994 27.800 28.738 0.093 0.000 0.901 240 Q HN 0.458 nan 8.270 nan 0.000 0.422 241 S N 0.470 116.185 115.700 0.026 0.000 2.370 241 S HA -0.185 4.285 4.470 0.000 0.000 0.226 241 S C 1.772 176.356 174.600 -0.026 0.000 1.033 241 S CA 1.372 59.582 58.200 0.016 0.000 1.011 241 S CB 0.039 63.250 63.200 0.018 0.000 0.852 241 S HN 0.366 nan 8.310 nan 0.000 0.457 242 E N 0.427 120.582 120.200 -0.074 0.000 2.051 242 E HA -0.178 4.172 4.350 0.000 0.000 0.192 242 E C 2.497 179.022 176.600 -0.126 0.000 0.991 242 E CA 1.491 57.828 56.400 -0.106 0.000 0.799 242 E CB -0.155 29.456 29.700 -0.149 0.000 0.748 242 E HN 0.621 nan 8.360 nan 0.000 0.449 243 Q N -0.070 119.613 119.800 -0.195 0.000 2.096 243 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 243 Q C 2.261 178.250 176.000 -0.018 0.000 0.982 243 Q CA 1.272 57.002 55.803 -0.122 0.000 0.850 243 Q CB -0.209 28.461 28.738 -0.113 0.000 0.901 243 Q HN 0.252 nan 8.270 nan 0.000 0.422 244 A N 1.627 124.463 122.820 0.026 0.000 1.865 244 A HA -0.247 4.073 4.320 0.000 0.000 0.217 244 A C 1.906 179.439 177.584 -0.085 0.000 1.191 244 A CA 1.606 53.633 52.037 -0.017 0.000 0.623 244 A CB -0.487 18.540 19.000 0.046 0.000 0.826 244 A HN 0.340 nan 8.150 nan 0.000 0.444 245 E N -0.078 120.088 120.200 -0.057 0.000 2.077 245 E HA -0.195 4.155 4.350 0.000 0.000 0.193 245 E C 2.034 178.597 176.600 -0.061 0.000 0.989 245 E CA 1.224 57.589 56.400 -0.057 0.000 0.800 245 E CB -0.206 29.469 29.700 -0.041 0.000 0.746 245 E HN 0.530 nan 8.360 nan 0.000 0.452 246 K N 0.754 121.121 120.400 -0.056 0.000 2.026 246 K HA -0.125 4.195 4.320 0.000 0.000 0.208 246 K C 2.366 178.936 176.600 -0.050 0.000 1.048 246 K CA 0.856 57.119 56.287 -0.041 0.000 0.929 246 K CB -0.355 32.126 32.500 -0.032 0.000 0.713 246 K HN 0.172 nan 8.250 nan 0.000 0.439 247 L N 0.868 122.038 121.223 -0.089 0.000 2.046 247 L HA -0.190 4.150 4.340 0.000 0.000 0.208 247 L C 2.505 179.263 176.870 -0.186 0.000 1.077 247 L CA 0.971 55.714 54.840 -0.162 0.000 0.747 247 L CB -0.409 41.492 42.059 -0.263 0.000 0.896 247 L HN 0.115 nan 8.230 nan 0.000 0.432 248 L N -0.826 120.298 121.223 -0.164 0.000 2.093 248 L HA -0.216 4.124 4.340 0.000 0.000 0.208 248 L C 2.400 179.218 176.870 -0.086 0.000 1.085 248 L CA 1.078 55.835 54.840 -0.138 0.000 0.755 248 L CB -0.300 41.688 42.059 -0.119 0.000 0.904 248 L HN 0.233 nan 8.230 nan 0.000 0.435 249 L N -0.694 120.492 121.223 -0.062 0.000 2.201 249 L HA -0.123 4.217 4.340 0.000 0.000 0.212 249 L C 2.534 179.394 176.870 -0.017 0.000 1.105 249 L CA 0.780 55.600 54.840 -0.034 0.000 0.775 249 L CB -0.521 41.524 42.059 -0.024 0.000 0.913 249 L HN 0.229 nan 8.230 nan 0.000 0.440 250 A N -0.572 122.239 122.820 -0.014 0.000 2.206 250 A HA 0.227 4.547 4.320 0.000 0.000 0.211 250 A C 1.683 179.300 177.584 0.055 0.000 1.158 250 A CA 0.906 52.971 52.037 0.046 0.000 0.761 250 A CB -0.366 18.706 19.000 0.119 0.000 0.801 250 A HN 0.526 nan 8.150 nan 0.000 0.473 251 G N -2.146 106.642 108.800 -0.019 0.000 2.154 251 G HA2 -0.138 3.822 3.960 0.000 0.000 0.186 251 G HA3 -0.138 3.822 3.960 0.000 0.000 0.186 251 G C -0.003 174.847 174.900 -0.083 0.000 1.000 251 G CA -0.057 45.031 45.100 -0.019 0.000 0.664 251 G HN 0.727 nan 8.290 nan 0.000 0.513 252 V N 2.340 122.137 119.914 -0.196 0.000 2.407 252 V HA 0.585 4.705 4.120 0.000 0.000 0.278 252 V C 0.939 176.906 176.094 -0.211 0.000 1.037 252 V CA -0.304 61.832 62.300 -0.272 0.000 0.900 252 V CB 1.715 33.252 31.823 -0.476 0.000 0.983 252 V HN 0.469 nan 8.190 nan 0.000 0.459 253 M N 7.047 126.550 119.600 -0.163 0.000 2.264 253 M HA 0.378 4.858 4.480 0.000 0.000 0.340 253 M C -1.352 174.844 176.300 -0.173 0.000 1.420 253 M CA -0.064 55.155 55.300 -0.136 0.000 1.254 253 M CB -0.111 32.437 32.600 -0.087 0.000 1.575 253 M HN 0.525 nan 8.290 nan 0.000 0.452 254 L N 6.336 127.438 121.223 -0.203 0.000 2.262 254 L HA 0.387 4.727 4.340 0.000 0.000 0.288 254 L C 1.141 177.938 176.870 -0.123 0.000 1.035 254 L CA -0.464 54.239 54.840 -0.229 0.000 0.820 254 L CB 0.995 42.847 42.059 -0.346 0.000 1.204 254 L HN 0.769 nan 8.230 nan 0.000 0.424 255 R N 1.015 121.466 120.500 -0.082 0.000 2.341 255 R HA -0.063 4.277 4.340 0.000 0.000 0.213 255 R C -0.316 175.968 176.300 -0.027 0.000 1.082 255 R CA 0.586 56.658 56.100 -0.046 0.000 1.017 255 R CB -0.115 30.165 30.300 -0.034 0.000 0.860 255 R HN 0.535 nan 8.270 nan 0.000 0.473 256 D N -1.163 119.225 120.400 -0.021 0.000 2.349 256 D HA 0.044 4.684 4.640 0.000 0.000 0.224 256 D C -2.147 174.168 176.300 0.025 0.000 1.323 256 D CA -1.329 52.673 54.000 0.004 0.000 0.917 256 D CB 1.182 41.995 40.800 0.022 0.000 1.524 256 D HN -0.190 nan 8.370 nan 0.000 0.505 257 P HA -0.077 nan 4.420 nan 0.000 0.223 257 P C 0.956 178.306 177.300 0.084 0.000 1.144 257 P CA 0.543 63.656 63.100 0.022 0.000 0.783 257 P CB 0.323 32.006 31.700 -0.029 0.000 0.771 258 A N -0.224 122.633 122.820 0.062 0.000 2.218 258 A HA 0.067 4.387 4.320 0.000 0.000 0.209 258 A C 1.573 179.204 177.584 0.078 0.000 1.168 258 A CA 0.174 52.249 52.037 0.064 0.000 0.804 258 A CB -0.397 18.626 19.000 0.039 0.000 0.834 258 A HN 0.091 nan 8.150 nan 0.000 0.482 259 R N -0.874 119.686 120.500 0.099 0.000 2.983 259 R HA 0.430 4.770 4.340 0.000 0.000 0.300 259 R C -1.627 174.774 176.300 0.169 0.000 1.367 259 R CA -0.099 56.060 56.100 0.098 0.000 1.564 259 R CB 0.266 30.610 30.300 0.073 0.000 1.314 259 R HN 0.335 nan 8.270 nan 0.000 0.622 260 F N 0.266 120.218 119.950 0.003 0.000 2.608 260 F HA 0.410 4.937 4.527 0.000 0.000 0.309 260 F C -1.640 174.168 175.800 0.012 0.000 1.103 260 F CA -0.822 57.178 58.000 -0.001 0.000 0.954 260 F CB 1.960 40.951 39.000 -0.016 0.000 1.267 260 F HN 0.028 nan 8.300 nan 0.000 0.444 261 D N 5.721 125.587 120.400 -0.891 0.000 2.936 261 D HA 0.350 4.990 4.640 0.000 0.000 0.238 261 D C -1.860 173.958 176.300 -0.804 0.000 1.248 261 D CA -0.315 53.329 54.000 -0.595 0.000 0.903 261 D CB 2.873 43.512 40.800 -0.267 0.000 1.544 261 D HN 0.489 nan 8.370 nan 0.000 0.543 262 L N 2.462 123.407 121.223 -0.464 0.000 2.319 262 L HA 0.437 4.777 4.340 0.000 0.000 0.281 262 L C -0.701 176.158 176.870 -0.018 0.000 1.005 262 L CA -0.356 54.350 54.840 -0.223 0.000 0.828 262 L CB 1.017 43.082 42.059 0.010 0.000 1.227 262 L HN 0.285 nan 8.230 nan 0.000 0.415 263 R N 4.699 125.188 120.500 -0.019 0.000 2.748 263 R HA 0.720 5.060 4.340 0.000 0.000 0.283 263 R C 0.024 176.340 176.300 0.026 0.000 1.507 263 R CA -0.039 56.077 56.100 0.026 0.000 1.666 263 R CB 0.960 31.256 30.300 -0.006 0.000 1.237 263 R HN 0.948 nan 8.270 nan 0.000 0.633 264 G N -0.177 108.658 108.800 0.059 0.000 2.553 264 G HA2 -0.010 3.950 3.960 0.000 0.000 0.106 264 G HA3 -0.010 3.950 3.960 0.000 0.000 0.106 264 G C -1.199 173.744 174.900 0.071 0.000 1.126 264 G CA -0.528 44.599 45.100 0.045 0.000 1.075 264 G HN 0.103 nan 8.290 nan 0.000 0.472 265 T N 1.216 115.806 114.554 0.060 0.000 2.928 265 T HA 0.618 4.968 4.350 0.000 0.000 0.296 265 T C -0.886 173.860 174.700 0.076 0.000 1.000 265 T CA -0.320 61.822 62.100 0.071 0.000 0.989 265 T CB 1.631 70.529 68.868 0.050 0.000 1.005 265 T HN 0.558 nan 8.240 nan 0.000 0.442 266 L N 3.360 124.646 121.223 0.105 0.000 2.296 266 L HA 0.591 4.931 4.340 0.000 0.000 0.286 266 L C -0.486 176.461 176.870 0.128 0.000 1.023 266 L CA -0.336 54.580 54.840 0.128 0.000 0.812 266 L CB 1.326 43.494 42.059 0.182 0.000 1.223 266 L HN 0.651 nan 8.230 nan 0.000 0.421 267 T N 3.623 118.230 114.554 0.088 0.000 2.823 267 T HA 0.568 4.918 4.350 0.000 0.000 0.279 267 T C -0.708 174.023 174.700 0.051 0.000 0.998 267 T CA -0.419 61.696 62.100 0.025 0.000 0.994 267 T CB 0.958 69.811 68.868 -0.025 0.000 0.960 267 T HN 0.653 nan 8.240 nan 0.000 0.448 268 H N 0.013 119.065 119.070 -0.031 0.000 2.985 268 H HA 0.744 5.300 4.556 0.000 0.000 0.360 268 H C -0.044 175.234 175.328 -0.083 0.000 1.221 268 H CA -1.094 54.922 56.048 -0.054 0.000 1.121 268 H CB 1.222 30.966 29.762 -0.031 0.000 1.854 268 H HN 0.732 nan 8.280 nan 0.000 0.551 269 G N 0.262 109.046 108.800 -0.026 0.000 2.695 269 G HA2 0.332 4.292 3.960 0.000 0.000 0.213 269 G HA3 0.332 4.292 3.960 0.000 0.000 0.213 269 G C -0.532 174.526 174.900 0.263 0.000 1.406 269 G CA -1.006 44.028 45.100 -0.109 0.000 1.049 269 G HN 0.698 nan 8.290 nan 0.000 0.573 270 R N -0.358 120.443 120.500 0.501 0.000 2.540 270 R HA 0.316 4.656 4.340 0.000 0.000 0.287 270 R C -0.741 175.666 176.300 0.178 0.000 0.980 270 R CA -0.191 56.079 56.100 0.284 0.000 0.966 270 R CB 0.560 30.969 30.300 0.182 0.000 1.106 270 R HN 0.498 nan 8.270 nan 0.000 0.480 271 D N 1.355 121.811 120.400 0.094 0.000 2.723 271 D HA -0.134 4.506 4.640 0.000 0.000 0.236 271 D C -0.640 175.679 176.300 0.032 0.000 1.138 271 D CA 0.725 54.751 54.000 0.044 0.000 0.676 271 D CB -0.965 39.856 40.800 0.035 0.000 1.069 271 D HN 0.199 nan 8.370 nan 0.000 0.430 272 V N 0.765 120.691 119.914 0.019 0.000 2.649 272 V HA 0.175 4.295 4.120 0.000 0.000 0.292 272 V C 0.864 176.928 176.094 -0.051 0.000 1.055 272 V CA 0.003 62.297 62.300 -0.008 0.000 1.023 272 V CB 1.626 33.438 31.823 -0.018 0.000 0.992 272 V HN 0.048 nan 8.190 nan 0.000 0.480 273 E N 5.281 125.456 120.200 -0.042 0.000 2.191 273 E HA 0.604 4.954 4.350 0.000 0.000 0.263 273 E C -1.312 175.254 176.600 -0.056 0.000 0.881 273 E CA -0.567 55.798 56.400 -0.057 0.000 0.757 273 E CB 2.333 32.010 29.700 -0.040 0.000 1.147 273 E HN 0.497 nan 8.360 nan 0.000 0.414 274 I N 2.535 123.055 120.570 -0.082 0.000 2.382 274 I HA 0.204 4.374 4.170 0.000 0.000 0.286 274 I C 0.165 176.257 176.117 -0.041 0.000 1.002 274 I CA -0.779 60.491 61.300 -0.050 0.000 1.135 274 I CB 1.242 39.199 38.000 -0.073 0.000 1.288 274 I HN 0.531 nan 8.210 nan 0.000 0.448 275 D N 3.814 124.199 120.400 -0.024 0.000 2.398 275 D HA 0.149 4.789 4.640 0.000 0.000 0.264 275 D C 0.199 176.502 176.300 0.004 0.000 1.263 275 D CA 0.022 54.006 54.000 -0.027 0.000 1.037 275 D CB 1.133 41.903 40.800 -0.050 0.000 1.101 275 D HN 0.560 nan 8.370 nan 0.000 0.551 276 T N -0.372 114.181 114.554 -0.001 0.000 2.903 276 T HA 0.054 4.404 4.350 0.000 0.000 0.314 276 T C 0.534 175.254 174.700 0.034 0.000 1.078 276 T CA -0.400 61.717 62.100 0.029 0.000 1.114 276 T CB 0.183 69.066 68.868 0.023 0.000 0.987 276 T HN 0.465 nan 8.240 nan 0.000 0.548 277 N N -0.654 118.088 118.700 0.069 0.000 2.735 277 N HA -0.136 4.604 4.740 0.000 0.000 0.248 277 N C -0.498 175.038 175.510 0.042 0.000 1.083 277 N CA 0.510 53.596 53.050 0.059 0.000 0.703 277 N CB -1.775 36.754 38.487 0.070 0.000 1.005 277 N HN 0.599 nan 8.380 nan 0.000 0.550 278 V N 0.968 120.926 119.914 0.073 0.000 2.644 278 V HA 0.508 4.628 4.120 0.000 0.000 0.295 278 V C 0.908 176.966 176.094 -0.060 0.000 1.053 278 V CA -0.411 61.919 62.300 0.049 0.000 0.987 278 V CB 1.992 33.896 31.823 0.135 0.000 1.006 278 V HN 0.100 nan 8.190 nan 0.000 0.472 279 I N 4.848 125.368 120.570 -0.083 0.000 2.466 279 I HA 0.436 4.606 4.170 0.000 0.000 0.289 279 I C -1.104 174.940 176.117 -0.122 0.000 1.026 279 I CA -0.548 60.651 61.300 -0.169 0.000 1.078 279 I CB 1.962 39.904 38.000 -0.097 0.000 1.249 279 I HN 0.287 nan 8.210 nan 0.000 0.429 280 I N 5.593 126.053 120.570 -0.182 0.000 2.354 280 I HA 0.434 4.604 4.170 0.000 0.000 0.292 280 I C -0.009 176.073 176.117 -0.058 0.000 0.989 280 I CA -0.551 60.707 61.300 -0.070 0.000 1.188 280 I CB 1.239 39.231 38.000 -0.013 0.000 1.342 280 I HN 0.621 nan 8.210 nan 0.000 0.457 281 E N 3.045 123.231 120.200 -0.024 0.000 2.288 281 E HA 0.634 4.984 4.350 0.000 0.000 0.268 281 E C 0.313 176.912 176.600 -0.002 0.000 0.885 281 E CA -0.606 55.784 56.400 -0.016 0.000 0.767 281 E CB 2.503 32.192 29.700 -0.019 0.000 1.220 281 E HN 0.793 nan 8.360 nan 0.000 0.427 282 G N 2.770 111.571 108.800 0.001 0.000 2.552 282 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 282 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 282 G C -0.498 174.410 174.900 0.013 0.000 1.234 282 G CA -0.230 44.872 45.100 0.003 0.000 0.944 282 G HN 0.649 nan 8.290 nan 0.000 0.568 283 N N -0.383 118.324 118.700 0.011 0.000 2.414 283 N HA 0.516 5.256 4.740 0.000 0.000 0.256 283 N C -0.478 175.044 175.510 0.019 0.000 1.029 283 N CA -0.389 52.671 53.050 0.017 0.000 0.948 283 N CB 1.942 40.435 38.487 0.010 0.000 1.102 283 N HN 0.503 nan 8.380 nan 0.000 0.496 284 V N 1.590 121.522 119.914 0.031 0.000 2.823 284 V HA 0.521 4.641 4.120 0.000 0.000 0.312 284 V C -0.227 175.889 176.094 0.036 0.000 1.072 284 V CA -0.528 61.792 62.300 0.033 0.000 0.937 284 V CB 2.340 34.190 31.823 0.044 0.000 1.013 284 V HN 0.579 nan 8.190 nan 0.000 0.430 285 T N 5.379 119.948 114.554 0.024 0.000 2.881 285 T HA 0.608 4.958 4.350 0.000 0.000 0.291 285 T C -0.814 173.893 174.700 0.011 0.000 0.990 285 T CA -0.296 61.811 62.100 0.013 0.000 0.976 285 T CB 0.829 69.691 68.868 -0.010 0.000 0.970 285 T HN 0.360 nan 8.240 nan 0.000 0.438 286 L N 3.001 124.237 121.223 0.020 0.000 2.305 286 L HA 0.634 4.974 4.340 0.000 0.000 0.284 286 L C 1.153 178.002 176.870 -0.035 0.000 1.013 286 L CA -0.926 53.922 54.840 0.013 0.000 0.819 286 L CB 1.442 43.527 42.059 0.043 0.000 1.227 286 L HN 0.732 nan 8.230 nan 0.000 0.417 287 G N 1.279 110.041 108.800 -0.064 0.000 2.611 287 G HA2 0.157 4.117 3.960 0.000 0.000 0.273 287 G HA3 0.157 4.117 3.960 0.000 0.000 0.273 287 G C -0.014 174.798 174.900 -0.147 0.000 1.305 287 G CA -0.528 44.476 45.100 -0.160 0.000 1.010 287 G HN 0.563 nan 8.290 nan 0.000 0.509 288 H N -0.473 118.612 119.070 0.025 0.000 2.871 288 H HA 0.085 4.641 4.556 0.000 0.000 0.355 288 H C 0.951 176.290 175.328 0.018 0.000 1.092 288 H CA 0.686 56.749 56.048 0.025 0.000 1.420 288 H CB 0.408 30.179 29.762 0.015 0.000 1.400 288 H HN 0.663 nan 8.280 nan 0.000 0.604 289 R N -0.737 119.849 120.500 0.143 0.000 4.000 289 R HA -0.166 4.174 4.340 0.000 0.000 0.348 289 R C -0.127 176.200 176.300 0.044 0.000 1.204 289 R CA 0.404 56.548 56.100 0.075 0.000 0.987 289 R CB -1.815 28.524 30.300 0.067 0.000 1.446 289 R HN 0.231 nan 8.270 nan 0.000 0.555 290 V N 1.504 121.440 119.914 0.037 0.000 2.763 290 V HA 0.012 4.132 4.120 0.000 0.000 0.306 290 V C 0.914 177.013 176.094 0.008 0.000 1.059 290 V CA 0.679 62.990 62.300 0.019 0.000 1.138 290 V CB 1.139 32.971 31.823 0.013 0.000 0.940 290 V HN 0.098 nan 8.190 nan 0.000 0.489 291 K N 5.249 125.651 120.400 0.003 0.000 2.358 291 K HA 0.536 4.856 4.320 0.000 0.000 0.260 291 K C -1.228 175.366 176.600 -0.010 0.000 0.956 291 K CA -0.652 55.631 56.287 -0.007 0.000 0.834 291 K CB 1.695 34.191 32.500 -0.008 0.000 1.102 291 K HN 0.389 nan 8.250 nan 0.000 0.431 292 I N 2.940 123.502 120.570 -0.014 0.000 2.328 292 I HA 0.185 4.355 4.170 0.000 0.000 0.287 292 I C 0.991 177.086 176.117 -0.037 0.000 1.012 292 I CA -0.403 60.888 61.300 -0.014 0.000 1.195 292 I CB 0.834 38.839 38.000 0.008 0.000 1.350 292 I HN 0.669 nan 8.210 nan 0.000 0.464 293 G N 3.959 112.725 108.800 -0.058 0.000 2.614 293 G HA2 0.130 4.090 3.960 0.000 0.000 0.239 293 G HA3 0.130 4.090 3.960 0.000 0.000 0.239 293 G C 0.310 175.110 174.900 -0.167 0.000 1.240 293 G CA -0.178 44.860 45.100 -0.102 0.000 0.842 293 G HN 0.594 nan 8.290 nan 0.000 0.584 294 T N -0.586 113.831 114.554 -0.228 0.000 2.933 294 T HA 0.356 4.706 4.350 0.000 0.000 0.306 294 T C 1.724 176.095 174.700 -0.548 0.000 1.045 294 T CA 1.841 63.761 62.100 -0.300 0.000 1.143 294 T CB -0.214 68.489 68.868 -0.275 0.000 1.003 294 T HN 2.105 nan 8.240 nan 0.000 0.540 295 G N 3.134 111.762 108.800 -0.286 0.000 2.184 295 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 295 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 295 G C 0.650 175.520 174.900 -0.051 0.000 0.975 295 G CA 0.082 45.082 45.100 -0.166 0.000 0.642 295 G HN 1.008 nan 8.290 nan 0.000 0.536 296 C N 0.040 119.288 119.300 -0.087 0.000 2.689 296 C HA 0.505 4.965 4.460 0.000 0.000 0.409 296 C C 1.095 176.091 174.990 0.010 0.000 1.293 296 C CA -0.172 58.836 59.018 -0.017 0.000 2.136 296 C CB 1.044 28.770 27.740 -0.023 0.000 2.719 296 C HN 0.436 nan 8.230 nan 0.000 0.644 297 V N 4.920 124.846 119.914 0.020 0.000 2.376 297 V HA 0.364 4.484 4.120 0.000 0.000 0.287 297 V C -0.278 175.822 176.094 0.011 0.000 1.015 297 V CA -0.211 62.096 62.300 0.011 0.000 0.834 297 V CB 0.939 32.773 31.823 0.017 0.000 1.001 297 V HN 0.584 nan 8.190 nan 0.000 0.428 298 I N 4.850 125.425 120.570 0.008 0.000 2.330 298 I HA 0.536 4.706 4.170 0.000 0.000 0.289 298 I C -0.080 176.042 176.117 0.008 0.000 1.001 298 I CA -0.515 60.793 61.300 0.013 0.000 1.193 298 I CB 1.340 39.355 38.000 0.025 0.000 1.345 298 I HN 0.605 nan 8.210 nan 0.000 0.461 299 K N 6.094 126.498 120.400 0.007 0.000 2.471 299 K HA 0.339 4.659 4.320 0.000 0.000 0.252 299 K C -0.266 176.337 176.600 0.005 0.000 0.938 299 K CA -0.493 55.797 56.287 0.003 0.000 0.796 299 K CB 1.031 33.531 32.500 -0.000 0.000 1.161 299 K HN 0.472 nan 8.250 nan 0.000 0.425 300 N N 1.970 120.673 118.700 0.005 0.000 2.689 300 N HA -0.162 4.578 4.740 0.000 0.000 0.263 300 N C -1.467 174.046 175.510 0.005 0.000 0.987 300 N CA 1.194 54.247 53.050 0.005 0.000 0.782 300 N CB -0.765 37.723 38.487 0.001 0.000 0.903 300 N HN 0.511 nan 8.380 nan 0.000 0.547 301 S N -0.999 114.706 115.700 0.008 0.000 2.627 301 S HA 0.676 5.146 4.470 0.000 0.000 0.283 301 S C -0.156 174.449 174.600 0.008 0.000 1.127 301 S CA -0.733 57.471 58.200 0.008 0.000 0.863 301 S CB 3.117 66.322 63.200 0.009 0.000 1.121 301 S HN -0.001 nan 8.310 nan 0.000 0.479 302 V N 2.287 122.204 119.914 0.005 0.000 2.409 302 V HA 0.516 4.636 4.120 0.000 0.000 0.291 302 V C -0.896 175.199 176.094 0.001 0.000 1.020 302 V CA -0.433 61.868 62.300 0.001 0.000 0.848 302 V CB 1.236 33.057 31.823 -0.003 0.000 0.990 302 V HN 0.738 nan 8.190 nan 0.000 0.430 303 I N 4.384 124.955 120.570 0.000 0.000 2.390 303 I HA 0.434 4.604 4.170 0.000 0.000 0.283 303 I C 1.094 177.208 176.117 -0.005 0.000 1.016 303 I CA -0.355 60.946 61.300 0.001 0.000 1.151 303 I CB 1.571 39.575 38.000 0.007 0.000 1.293 303 I HN 0.729 nan 8.210 nan 0.000 0.458 304 G N 4.367 113.166 108.800 -0.002 0.000 2.630 304 G HA2 0.026 3.986 3.960 0.000 0.000 0.236 304 G HA3 0.026 3.986 3.960 0.000 0.000 0.236 304 G C -0.172 174.730 174.900 0.004 0.000 1.248 304 G CA -0.411 44.688 45.100 -0.002 0.000 0.844 304 G HN 0.567 nan 8.290 nan 0.000 0.588 305 D N 0.562 120.969 120.400 0.012 0.000 2.548 305 D HA 0.067 4.707 4.640 0.000 0.000 0.231 305 D C 0.955 177.279 176.300 0.041 0.000 1.142 305 D CA 0.807 54.833 54.000 0.042 0.000 0.866 305 D CB 0.449 41.300 40.800 0.086 0.000 1.190 305 D HN 0.516 nan 8.370 nan 0.000 0.469 306 D N -0.913 119.516 120.400 0.048 0.000 3.006 306 D HA -0.221 4.419 4.640 0.000 0.000 0.208 306 D C -0.023 176.290 176.300 0.022 0.000 1.116 306 D CA 0.600 54.621 54.000 0.035 0.000 0.998 306 D CB -1.415 39.404 40.800 0.032 0.000 1.124 306 D HN 0.366 nan 8.370 nan 0.000 0.413 307 c N 1.184 119.795 118.600 0.018 0.000 2.703 307 c HA 0.235 4.805 4.570 0.000 0.000 0.411 307 c C 1.058 175.154 174.090 0.010 0.000 1.290 307 c CA 0.197 56.533 56.329 0.012 0.000 2.054 307 c CB 0.377 42.893 42.510 0.010 0.000 2.732 307 c HN 0.174 nan 8.230 nan 0.000 0.650 308 E N 1.929 122.133 120.200 0.007 0.000 2.216 308 E HA 0.477 4.827 4.350 0.000 0.000 0.260 308 E C -1.127 175.474 176.600 0.001 0.000 0.880 308 E CA -0.434 55.967 56.400 0.003 0.000 0.765 308 E CB 0.641 30.343 29.700 0.002 0.000 1.174 308 E HN 0.448 nan 8.360 nan 0.000 0.417 309 I N 3.472 124.040 120.570 -0.003 0.000 2.336 309 I HA 0.190 4.360 4.170 0.000 0.000 0.292 309 I C 0.670 176.777 176.117 -0.016 0.000 0.991 309 I CA -0.606 60.691 61.300 -0.005 0.000 1.227 309 I CB 0.870 38.868 38.000 -0.003 0.000 1.366 309 I HN 0.477 nan 8.210 nan 0.000 0.466 310 S N 7.296 122.991 115.700 -0.009 0.000 2.603 310 S HA 0.505 4.975 4.470 0.000 0.000 0.268 310 S C -2.573 172.004 174.600 -0.039 0.000 1.317 310 S CA -1.088 57.103 58.200 -0.016 0.000 1.012 310 S CB 0.665 63.869 63.200 0.007 0.000 0.926 310 S HN 0.368 nan 8.310 nan 0.000 0.539 311 P HA 0.006 nan 4.420 nan 0.000 0.264 311 P C -0.559 176.683 177.300 -0.097 0.000 1.179 311 P CA 0.559 63.518 63.100 -0.236 0.000 0.763 311 P CB -0.412 31.138 31.700 -0.250 0.000 0.806 312 Y N -1.541 118.767 120.300 0.014 0.000 3.825 312 Y HA -0.240 4.310 4.550 0.000 0.000 0.221 312 Y C 0.452 176.357 175.900 0.009 0.000 1.195 312 Y CA 0.333 58.439 58.100 0.011 0.000 1.699 312 Y CB -2.713 35.752 38.460 0.009 0.000 1.531 312 Y HN 0.247 nan 8.280 nan 0.000 0.640 313 T N 0.548 115.147 114.554 0.075 0.000 2.837 313 T HA 0.569 4.919 4.350 0.000 0.000 0.285 313 T C 0.223 174.950 174.700 0.046 0.000 0.984 313 T CA -0.677 61.457 62.100 0.057 0.000 1.049 313 T CB 1.957 70.842 68.868 0.028 0.000 0.947 313 T HN 0.002 nan 8.240 nan 0.000 0.472 314 V N 4.162 124.102 119.914 0.042 0.000 2.333 314 V HA 0.337 4.457 4.120 0.000 0.000 0.274 314 V C -0.177 175.930 176.094 0.022 0.000 1.028 314 V CA -0.615 61.704 62.300 0.031 0.000 0.851 314 V CB 1.296 33.137 31.823 0.030 0.000 1.000 314 V HN 0.689 nan 8.190 nan 0.000 0.456 315 V N 5.301 125.225 119.914 0.017 0.000 2.334 315 V HA 0.507 4.627 4.120 0.000 0.000 0.281 315 V C -0.086 176.014 176.094 0.011 0.000 1.016 315 V CA -0.432 61.876 62.300 0.014 0.000 0.832 315 V CB 1.483 33.314 31.823 0.013 0.000 0.999 315 V HN 0.951 nan 8.190 nan 0.000 0.439 316 E N 3.180 123.385 120.200 0.009 0.000 2.293 316 E HA 0.354 4.704 4.350 0.000 0.000 0.270 316 E C -0.759 175.844 176.600 0.005 0.000 0.879 316 E CA -0.636 55.768 56.400 0.006 0.000 0.756 316 E CB 1.495 31.198 29.700 0.005 0.000 1.208 316 E HN 0.697 nan 8.360 nan 0.000 0.428 317 D N 0.908 121.310 120.400 0.003 0.000 2.733 317 D HA -0.222 4.418 4.640 0.000 0.000 0.232 317 D C -1.001 175.300 176.300 0.003 0.000 1.161 317 D CA 1.420 55.421 54.000 0.002 0.000 0.653 317 D CB -1.119 39.682 40.800 0.001 0.000 1.052 317 D HN 0.462 nan 8.370 nan 0.000 0.424 318 A N 0.416 123.238 122.820 0.004 0.000 2.374 318 A HA 0.609 4.929 4.320 0.000 0.000 0.317 318 A C -0.076 177.511 177.584 0.004 0.000 1.094 318 A CA -0.667 51.372 52.037 0.004 0.000 0.765 318 A CB 1.713 20.716 19.000 0.006 0.000 1.268 318 A HN 0.075 nan 8.150 nan 0.000 0.438 319 N N 2.367 121.069 118.700 0.003 0.000 2.479 319 N HA 0.413 5.153 4.740 0.000 0.000 0.261 319 N C -1.498 174.014 175.510 0.003 0.000 0.979 319 N CA -0.192 52.859 53.050 0.002 0.000 0.930 319 N CB 0.730 39.218 38.487 0.001 0.000 1.172 319 N HN 0.606 nan 8.380 nan 0.000 0.499 320 L N 2.409 123.634 121.223 0.004 0.000 2.275 320 L HA 0.503 4.843 4.340 0.000 0.000 0.288 320 L C 0.944 177.817 176.870 0.005 0.000 1.046 320 L CA -0.938 53.905 54.840 0.005 0.000 0.805 320 L CB 1.364 43.426 42.059 0.006 0.000 1.193 320 L HN 0.456 nan 8.230 nan 0.000 0.426 321 A N 3.005 125.828 122.820 0.005 0.000 2.498 321 A HA 0.482 4.802 4.320 0.000 0.000 0.239 321 A C 0.709 178.298 177.584 0.008 0.000 1.068 321 A CA -0.042 51.999 52.037 0.006 0.000 0.766 321 A CB 0.262 19.266 19.000 0.006 0.000 1.003 321 A HN 0.854 nan 8.150 nan 0.000 0.497 322 A N 1.734 124.560 122.820 0.010 0.000 2.555 322 A HA 0.491 4.811 4.320 0.000 0.000 0.233 322 A C 1.488 179.081 177.584 0.014 0.000 1.060 322 A CA 0.934 52.979 52.037 0.014 0.000 0.759 322 A CB -0.735 18.276 19.000 0.019 0.000 0.995 322 A HN 2.769 nan 8.150 nan 0.000 0.506 323 A N -0.359 122.470 122.820 0.016 0.000 2.887 323 A HA -0.162 4.158 4.320 0.000 0.000 0.257 323 A C 0.996 178.586 177.584 0.011 0.000 1.372 323 A CA 0.999 53.045 52.037 0.014 0.000 0.879 323 A CB -2.871 16.137 19.000 0.013 0.000 1.082 323 A HN 2.555 nan 8.150 nan 0.000 0.703 324 c N -1.435 117.171 118.600 0.010 0.000 2.595 324 c HA 0.763 5.333 4.570 0.000 0.000 0.384 324 c C 0.740 174.835 174.090 0.008 0.000 1.289 324 c CA 0.243 56.577 56.329 0.009 0.000 2.372 324 c CB 0.734 43.249 42.510 0.008 0.000 2.593 324 c HN 0.946 nan 8.230 nan 0.000 0.639 325 T N 4.258 118.817 114.554 0.008 0.000 3.150 325 T HA 0.431 4.781 4.350 0.000 0.000 0.383 325 T C 0.086 174.791 174.700 0.008 0.000 1.313 325 T CA -0.104 62.000 62.100 0.007 0.000 1.235 325 T CB -0.389 68.484 68.868 0.007 0.000 1.088 325 T HN 0.544 nan 8.240 nan 0.000 0.556 326 I N 0.000 120.575 120.570 0.008 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.306 61.300 0.010 0.000 1.566 326 I CB 0.000 38.006 38.000 0.010 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494