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 2r6e_1_A DATA FIRST_RESID 8 DATA SEQUENCE RIPPQSIEAE QAVLGAVFLD PAALVPASEI LIPEDFYRAA HQKIFHAMLR DATA SEQUENCE VADRGEPVDL VTVTAELAAS EQLEEIGGVS YLSELADAVP TAANVEYYAR DATA SEQUENCE IVEEKSVLRR LIRTATSIAQ DGYTREDEID VLLDEADRKI MEVSXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXGIP TGFTELDRMT SGFQRSDLII DATA SEQUENCE VAARPSVGKT AFALNIAQNV ATKTNENVAI FSLEMSAQQL VMRMLCAEGN DATA SEQUENCE INAQNLRTGK LTPEDWGKLT MAMGSLSNAG IYIDDTPSIR VSDIRAKCRR DATA SEQUENCE LKQESGLGMI VIDYLQLIQG SGRXXXXRQQ EVSEISRSLK ALARELEVPV DATA SEQUENCE IALSQLSRSV EQRXXXRPMM SDIRESGSIE QDADIVAFLY RDDYXXXXXX DATA SEQUENCE XKNIIEIIIA KQRNGPVGTV QLAFIKEYNK FVNL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.291 176.300 -0.016 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.305 30.300 0.008 0.000 0.687 9 I N -0.493 120.059 120.570 -0.029 0.000 2.499 9 I HA 0.560 4.730 4.170 -0.000 0.000 0.296 9 I C -2.167 173.894 176.117 -0.092 0.000 0.992 9 I CA -2.107 59.165 61.300 -0.046 0.000 1.297 9 I CB 0.969 38.940 38.000 -0.049 0.000 1.410 9 I HN 0.285 nan 8.210 nan 0.000 0.507 10 P HA 0.253 nan 4.420 nan 0.000 0.268 10 P C -2.516 174.619 177.300 -0.274 0.000 1.204 10 P CA -0.838 62.151 63.100 -0.185 0.000 0.768 10 P CB -0.306 31.274 31.700 -0.199 0.000 0.842 11 P HA -0.038 nan 4.420 nan 0.000 0.258 11 P C -0.478 176.687 177.300 -0.225 0.000 1.172 11 P CA 0.700 63.706 63.100 -0.156 0.000 0.762 11 P CB 0.092 31.736 31.700 -0.093 0.000 0.764 12 Q N 1.023 120.700 119.800 -0.204 0.000 2.630 12 Q HA 0.686 5.026 4.340 -0.000 0.000 0.295 12 Q C -1.486 174.462 176.000 -0.087 0.000 0.944 12 Q CA -1.019 54.667 55.803 -0.195 0.000 0.766 12 Q CB 1.346 29.858 28.738 -0.376 0.000 1.471 12 Q HN 0.128 nan 8.270 nan 0.000 0.416 13 S N 1.344 117.026 115.700 -0.030 0.000 2.385 13 S HA 0.268 4.738 4.470 -0.000 0.000 0.191 13 S C 0.484 175.120 174.600 0.061 0.000 1.196 13 S CA -0.532 57.670 58.200 0.003 0.000 1.178 13 S CB 0.294 63.488 63.200 -0.010 0.000 1.258 13 S HN 0.616 nan 8.310 nan 0.000 0.430 14 I N 2.617 123.249 120.570 0.102 0.000 2.226 14 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 14 I C 2.274 178.477 176.117 0.142 0.000 1.100 14 I CA 1.453 62.870 61.300 0.196 0.000 1.374 14 I CB -1.229 36.891 38.000 0.200 0.000 1.057 14 I HN 0.540 nan 8.210 nan 0.000 0.413 15 E N 1.290 121.529 120.200 0.065 0.000 2.070 15 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 15 E C 2.344 178.911 176.600 -0.055 0.000 1.004 15 E CA 1.818 58.220 56.400 0.004 0.000 0.805 15 E CB -0.422 29.269 29.700 -0.015 0.000 0.744 15 E HN 0.513 nan 8.360 nan 0.000 0.451 16 A N 0.685 123.485 122.820 -0.035 0.000 1.929 16 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 16 A C 1.956 179.526 177.584 -0.025 0.000 1.176 16 A CA 1.330 53.335 52.037 -0.054 0.000 0.628 16 A CB -0.342 18.663 19.000 0.009 0.000 0.816 16 A HN 0.186 nan 8.150 nan 0.000 0.444 17 E N -0.222 119.997 120.200 0.033 0.000 2.051 17 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 17 E C 2.266 178.874 176.600 0.013 0.000 0.991 17 E CA 1.422 57.902 56.400 0.134 0.000 0.799 17 E CB -0.219 29.700 29.700 0.365 0.000 0.748 17 E HN 0.713 nan 8.360 nan 0.000 0.449 18 Q N 0.099 119.858 119.800 -0.069 0.000 2.124 18 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 18 Q C 2.211 178.140 176.000 -0.118 0.000 0.977 18 Q CA 1.273 56.993 55.803 -0.139 0.000 0.850 18 Q CB -0.147 28.560 28.738 -0.051 0.000 0.901 18 Q HN 0.222 nan 8.270 nan 0.000 0.429 19 A N 0.244 122.968 122.820 -0.159 0.000 1.930 19 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 19 A C 2.309 179.870 177.584 -0.038 0.000 1.175 19 A CA 1.053 52.940 52.037 -0.250 0.000 0.627 19 A CB -0.528 18.006 19.000 -0.777 0.000 0.815 19 A HN 0.196 nan 8.150 nan 0.000 0.443 20 V N 0.276 120.222 119.914 0.053 0.000 2.261 20 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 20 V C 2.584 178.730 176.094 0.085 0.000 1.047 20 V CA 2.063 64.453 62.300 0.151 0.000 1.015 20 V CB -0.751 31.177 31.823 0.174 0.000 0.642 20 V HN 0.586 nan 8.190 nan 0.000 0.446 21 L N 0.188 121.421 121.223 0.016 0.000 2.056 21 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 21 L C 2.697 179.485 176.870 -0.137 0.000 1.078 21 L CA 1.712 56.487 54.840 -0.108 0.000 0.749 21 L CB -1.363 40.607 42.059 -0.148 0.000 0.901 21 L HN 0.468 nan 8.230 nan 0.000 0.433 22 G N 0.033 108.830 108.800 -0.005 0.000 2.446 22 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 22 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 22 G C 1.809 176.759 174.900 0.082 0.000 1.168 22 G CA 0.991 46.145 45.100 0.090 0.000 0.771 22 G HN 0.462 nan 8.290 nan 0.000 0.551 23 A N 0.112 122.973 122.820 0.069 0.000 1.903 23 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 23 A C 2.636 180.245 177.584 0.042 0.000 1.191 23 A CA 2.258 54.352 52.037 0.095 0.000 0.638 23 A CB -0.816 18.277 19.000 0.156 0.000 0.823 23 A HN 0.349 nan 8.150 nan 0.000 0.451 24 V N -1.280 118.605 119.914 -0.048 0.000 2.343 24 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 24 V C 2.288 178.319 176.094 -0.105 0.000 1.051 24 V CA 2.055 64.276 62.300 -0.130 0.000 1.036 24 V CB -1.040 30.626 31.823 -0.262 0.000 0.654 24 V HN 0.546 nan 8.190 nan 0.000 0.451 25 F N -0.425 119.539 119.950 0.024 0.000 2.365 25 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 25 F C 2.002 177.807 175.800 0.009 0.000 1.090 25 F CA 0.877 58.881 58.000 0.007 0.000 1.408 25 F CB -0.635 38.359 39.000 -0.009 0.000 1.060 25 F HN 0.085 nan 8.300 nan 0.000 0.534 26 L N -1.379 119.949 121.223 0.175 0.000 2.168 26 L HA 0.041 4.381 4.340 -0.000 0.000 0.203 26 L C 0.056 176.974 176.870 0.081 0.000 1.078 26 L CA 0.813 55.720 54.840 0.112 0.000 0.780 26 L CB -0.056 42.059 42.059 0.093 0.000 0.939 26 L HN -0.079 nan 8.230 nan 0.000 0.451 27 D N -0.586 119.855 120.400 0.068 0.000 2.575 27 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 27 D C -1.963 174.356 176.300 0.032 0.000 1.279 27 D CA -2.015 52.014 54.000 0.047 0.000 0.925 27 D CB 1.997 42.822 40.800 0.043 0.000 1.261 27 D HN -0.210 nan 8.370 nan 0.000 0.567 28 P HA -0.114 nan 4.420 nan 0.000 0.221 28 P C 1.045 178.344 177.300 -0.001 0.000 1.145 28 P CA 0.628 63.732 63.100 0.007 0.000 0.795 28 P CB 0.251 31.959 31.700 0.013 0.000 0.775 29 A N 0.415 123.239 122.820 0.008 0.000 2.121 29 A HA 0.048 4.368 4.320 -0.000 0.000 0.218 29 A C 2.360 179.950 177.584 0.011 0.000 1.154 29 A CA 1.453 53.494 52.037 0.007 0.000 0.679 29 A CB -1.229 17.777 19.000 0.009 0.000 0.795 29 A HN 0.236 nan 8.150 nan 0.000 0.458 30 A N -0.659 122.172 122.820 0.018 0.000 2.121 30 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 30 A C 1.950 179.561 177.584 0.045 0.000 1.154 30 A CA 1.377 53.433 52.037 0.032 0.000 0.679 30 A CB -0.412 18.615 19.000 0.046 0.000 0.795 30 A HN 0.573 nan 8.150 nan 0.000 0.458 31 L N -0.246 120.991 121.223 0.024 0.000 2.141 31 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 31 L C 2.311 179.209 176.870 0.048 0.000 1.094 31 L CA 1.528 56.389 54.840 0.035 0.000 0.763 31 L CB -0.410 41.619 42.059 -0.050 0.000 0.908 31 L HN 0.160 nan 8.230 nan 0.000 0.437 32 V N 0.672 120.599 119.914 0.021 0.000 2.233 32 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 32 V C -0.012 176.103 176.094 0.035 0.000 1.050 32 V CA 2.342 64.654 62.300 0.019 0.000 1.010 32 V CB -2.019 29.807 31.823 0.004 0.000 0.637 32 V HN 0.357 nan 8.190 nan 0.000 0.444 33 P HA -0.130 nan 4.420 nan 0.000 0.216 33 P C 1.647 178.975 177.300 0.047 0.000 1.150 33 P CA 2.025 65.133 63.100 0.013 0.000 0.837 33 P CB -0.156 31.536 31.700 -0.013 0.000 0.786 34 A N 0.201 123.085 122.820 0.106 0.000 1.873 34 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 34 A C 2.382 180.142 177.584 0.295 0.000 1.186 34 A CA 2.311 54.459 52.037 0.184 0.000 0.616 34 A CB -1.618 17.560 19.000 0.296 0.000 0.823 34 A HN 0.332 nan 8.150 nan 0.000 0.442 35 S N -0.059 115.840 115.700 0.331 0.000 2.402 35 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 35 S C 1.622 176.326 174.600 0.174 0.000 1.021 35 S CA 1.341 59.730 58.200 0.315 0.000 0.974 35 S CB -0.446 62.826 63.200 0.119 0.000 0.800 35 S HN 0.665 nan 8.310 nan 0.000 0.484 36 E N 1.085 121.347 120.200 0.102 0.000 2.077 36 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 36 E C 1.945 178.572 176.600 0.045 0.000 0.989 36 E CA 1.508 57.941 56.400 0.055 0.000 0.800 36 E CB -0.283 29.430 29.700 0.022 0.000 0.746 36 E HN 0.621 nan 8.360 nan 0.000 0.452 37 I N 0.427 121.020 120.570 0.037 0.000 2.584 37 I HA -0.036 4.134 4.170 -0.000 0.000 0.255 37 I C 0.762 176.879 176.117 0.000 0.000 1.145 37 I CA 0.431 61.730 61.300 -0.002 0.000 1.462 37 I CB 0.240 38.215 38.000 -0.042 0.000 1.102 37 I HN -0.065 nan 8.210 nan 0.000 0.433 38 L N 1.251 122.500 121.223 0.042 0.000 2.341 38 L HA 0.584 4.924 4.340 -0.000 0.000 0.267 38 L C -0.548 176.451 176.870 0.215 0.000 1.009 38 L CA -0.921 53.927 54.840 0.014 0.000 0.819 38 L CB 2.278 44.206 42.059 -0.219 0.000 1.323 38 L HN -0.018 nan 8.230 nan 0.000 0.425 39 I N -2.044 118.646 120.570 0.201 0.000 2.797 39 I HA 0.530 4.700 4.170 -0.000 0.000 0.307 39 I C -2.169 174.194 176.117 0.411 0.000 1.033 39 I CA -2.289 59.213 61.300 0.337 0.000 1.071 39 I CB 1.914 40.038 38.000 0.206 0.000 1.255 39 I HN 0.276 nan 8.210 nan 0.000 0.445 40 P HA -0.181 nan 4.420 nan 0.000 0.217 40 P C 0.865 178.398 177.300 0.388 0.000 1.151 40 P CA 1.590 65.008 63.100 0.530 0.000 0.849 40 P CB 0.091 32.027 31.700 0.393 0.000 0.787 41 E N -0.933 119.413 120.200 0.244 0.000 2.338 41 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 41 E C 1.472 178.159 176.600 0.146 0.000 1.007 41 E CA 0.764 57.262 56.400 0.162 0.000 0.849 41 E CB -0.770 28.990 29.700 0.101 0.000 0.774 41 E HN 0.338 nan 8.360 nan 0.000 0.506 42 D N -0.143 120.331 120.400 0.124 0.000 2.264 42 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 42 D C -0.091 176.173 176.300 -0.060 0.000 0.966 42 D CA 0.518 54.508 54.000 -0.017 0.000 0.864 42 D CB -0.052 40.659 40.800 -0.147 0.000 0.933 42 D HN 0.167 nan 8.370 nan 0.000 0.499 43 F N 0.608 120.578 119.950 0.033 0.000 2.504 43 F HA -0.010 4.517 4.527 0.000 0.000 0.369 43 F C 1.502 177.376 175.800 0.124 0.000 1.082 43 F CA -0.509 57.544 58.000 0.088 0.000 1.216 43 F CB 0.507 39.571 39.000 0.107 0.000 1.108 43 F HN -0.146 nan 8.300 nan 0.000 0.554 44 Y N 3.355 123.750 120.300 0.159 0.000 2.220 44 Y HA 0.007 4.558 4.550 0.000 0.000 0.291 44 Y C 1.498 177.439 175.900 0.068 0.000 1.129 44 Y CA 0.947 59.099 58.100 0.086 0.000 1.161 44 Y CB -0.011 38.478 38.460 0.048 0.000 0.997 44 Y HN 0.425 nan 8.280 nan 0.000 0.522 45 R N 0.497 121.024 120.500 0.045 0.000 2.347 45 R HA 0.301 4.641 4.340 -0.000 0.000 0.304 45 R C 1.280 177.485 176.300 -0.157 0.000 1.072 45 R CA 0.472 56.459 56.100 -0.189 0.000 0.980 45 R CB 1.019 31.085 30.300 -0.391 0.000 0.986 45 R HN 0.384 nan 8.270 nan 0.000 0.448 46 A N 4.539 127.247 122.820 -0.187 0.000 1.940 46 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 46 A C 2.081 179.619 177.584 -0.077 0.000 1.176 46 A CA 1.956 53.925 52.037 -0.113 0.000 0.631 46 A CB -0.683 18.244 19.000 -0.121 0.000 0.814 46 A HN 0.907 nan 8.150 nan 0.000 0.446 47 A N -0.672 122.068 122.820 -0.134 0.000 1.940 47 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 47 A C 1.889 179.526 177.584 0.088 0.000 1.176 47 A CA 1.710 53.709 52.037 -0.063 0.000 0.631 47 A CB -1.032 17.871 19.000 -0.162 0.000 0.814 47 A HN 0.795 nan 8.150 nan 0.000 0.446 48 H N -0.850 118.231 119.070 0.020 0.000 2.423 48 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 48 H C 2.351 177.509 175.328 -0.283 0.000 1.075 48 H CA 1.070 57.050 56.048 -0.113 0.000 1.342 48 H CB 0.042 29.790 29.762 -0.024 0.000 1.395 48 H HN 0.637 nan 8.280 nan 0.000 0.530 49 Q N 1.163 120.986 119.800 0.038 0.000 2.020 49 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 49 Q C 2.105 178.158 176.000 0.088 0.000 0.982 49 Q CA 1.278 57.125 55.803 0.073 0.000 0.838 49 Q CB -0.015 28.779 28.738 0.094 0.000 0.899 49 Q HN 0.305 nan 8.270 nan 0.000 0.423 50 K N 0.713 121.154 120.400 0.067 0.000 2.063 50 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 50 K C 1.918 178.590 176.600 0.120 0.000 1.048 50 K CA 1.277 57.618 56.287 0.091 0.000 0.928 50 K CB -0.156 32.379 32.500 0.057 0.000 0.713 50 K HN 0.164 nan 8.250 nan 0.000 0.442 51 I N -0.561 120.071 120.570 0.102 0.000 2.202 51 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 51 I C 2.014 178.161 176.117 0.049 0.000 1.091 51 I CA 0.992 62.353 61.300 0.103 0.000 1.368 51 I CB -0.206 37.885 38.000 0.152 0.000 1.058 51 I HN 0.053 nan 8.210 nan 0.000 0.410 52 F N 1.072 120.904 119.950 -0.196 0.000 2.171 52 F HA -0.281 4.247 4.527 0.000 0.000 0.300 52 F C 2.628 178.400 175.800 -0.047 0.000 1.090 52 F CA 2.070 59.946 58.000 -0.207 0.000 1.293 52 F CB -0.516 38.255 39.000 -0.380 0.000 1.013 52 F HN 0.115 nan 8.300 nan 0.000 0.486 53 H N -0.303 118.757 119.070 -0.017 0.000 2.387 53 H HA -0.026 4.530 4.556 0.000 0.000 0.299 53 H C 2.154 177.427 175.328 -0.091 0.000 1.090 53 H CA 1.563 57.578 56.048 -0.054 0.000 1.332 53 H CB -0.314 29.458 29.762 0.016 0.000 1.386 53 H HN 0.216 nan 8.280 nan 0.000 0.516 54 A N 0.409 123.187 122.820 -0.069 0.000 1.898 54 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 54 A C 2.467 179.954 177.584 -0.162 0.000 1.181 54 A CA 1.648 53.628 52.037 -0.096 0.000 0.620 54 A CB -0.643 18.365 19.000 0.014 0.000 0.819 54 A HN 0.498 nan 8.150 nan 0.000 0.442 55 M N -1.072 118.409 119.600 -0.198 0.000 2.065 55 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 55 M C 2.035 178.152 176.300 -0.305 0.000 1.069 55 M CA 1.387 56.535 55.300 -0.253 0.000 1.110 55 M CB -0.558 31.831 32.600 -0.351 0.000 1.328 55 M HN 0.323 nan 8.290 nan 0.000 0.405 56 L N 0.113 121.077 121.223 -0.431 0.000 2.043 56 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 56 L C 2.492 179.196 176.870 -0.278 0.000 1.075 56 L CA 1.863 56.479 54.840 -0.374 0.000 0.752 56 L CB -1.017 40.800 42.059 -0.402 0.000 0.891 56 L HN 0.245 nan 8.230 nan 0.000 0.432 57 R N -1.211 119.096 120.500 -0.321 0.000 2.073 57 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 57 R C 2.197 178.407 176.300 -0.149 0.000 1.134 57 R CA 1.495 57.450 56.100 -0.241 0.000 0.952 57 R CB -0.567 29.578 30.300 -0.260 0.000 0.850 57 R HN 0.216 nan 8.270 nan 0.000 0.433 58 V N 1.064 120.899 119.914 -0.133 0.000 2.287 58 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 58 V C 2.477 178.522 176.094 -0.083 0.000 1.053 58 V CA 2.038 64.287 62.300 -0.085 0.000 1.027 58 V CB -0.798 30.988 31.823 -0.062 0.000 0.646 58 V HN 0.435 nan 8.190 nan 0.000 0.447 59 A N -0.094 122.660 122.820 -0.109 0.000 1.902 59 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 59 A C 1.956 179.494 177.584 -0.077 0.000 1.181 59 A CA 2.004 53.985 52.037 -0.094 0.000 0.623 59 A CB -0.623 18.305 19.000 -0.121 0.000 0.818 59 A HN 0.555 nan 8.150 nan 0.000 0.443 60 D N -0.627 119.720 120.400 -0.089 0.000 2.264 60 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 60 D C 1.875 178.145 176.300 -0.050 0.000 0.966 60 D CA 0.739 54.698 54.000 -0.067 0.000 0.864 60 D CB -0.283 40.473 40.800 -0.074 0.000 0.933 60 D HN 0.438 nan 8.370 nan 0.000 0.499 61 R N -0.322 120.148 120.500 -0.051 0.000 2.299 61 R HA 0.120 4.460 4.340 -0.000 0.000 0.197 61 R C 1.109 177.391 176.300 -0.029 0.000 0.971 61 R CA 0.532 56.610 56.100 -0.037 0.000 1.030 61 R CB 0.288 30.567 30.300 -0.036 0.000 0.932 61 R HN 0.121 nan 8.270 nan 0.000 0.477 62 G N 1.772 110.552 108.800 -0.033 0.000 2.147 62 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 62 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 62 G C -0.357 174.530 174.900 -0.022 0.000 1.005 62 G CA 0.136 45.220 45.100 -0.025 0.000 0.713 62 G HN 0.389 nan 8.290 nan 0.000 0.515 63 E N 0.839 121.024 120.200 -0.025 0.000 2.222 63 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 63 E C -2.249 174.341 176.600 -0.017 0.000 0.982 63 E CA -2.090 54.299 56.400 -0.018 0.000 0.842 63 E CB 1.620 31.309 29.700 -0.018 0.000 1.144 63 E HN 0.169 nan 8.360 nan 0.000 0.397 64 P HA 0.019 nan 4.420 nan 0.000 0.271 64 P C -0.553 176.751 177.300 0.006 0.000 1.220 64 P CA -0.106 62.994 63.100 -0.000 0.000 0.768 64 P CB 0.586 32.291 31.700 0.008 0.000 0.848 65 V N 4.815 124.730 119.914 0.001 0.000 2.353 65 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 65 V C 0.484 176.616 176.094 0.064 0.000 1.049 65 V CA 0.251 62.555 62.300 0.008 0.000 0.896 65 V CB 0.066 31.859 31.823 -0.049 0.000 1.025 65 V HN 0.743 nan 8.190 nan 0.000 0.475 66 D N 3.177 123.655 120.400 0.129 0.000 2.744 66 D HA 0.242 4.882 4.640 -0.000 0.000 0.304 66 D C 0.760 177.235 176.300 0.293 0.000 1.179 66 D CA -0.886 53.247 54.000 0.221 0.000 1.024 66 D CB 1.228 42.099 40.800 0.118 0.000 1.453 66 D HN 0.121 nan 8.370 nan 0.000 0.529 67 L N -0.041 121.276 121.223 0.157 0.000 2.127 67 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 67 L C 1.862 178.692 176.870 -0.068 0.000 1.089 67 L CA 1.270 56.007 54.840 -0.171 0.000 0.757 67 L CB -0.109 41.730 42.059 -0.366 0.000 0.899 67 L HN 0.404 nan 8.230 nan 0.000 0.434 68 V N -0.981 118.927 119.914 -0.010 0.000 2.323 68 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 68 V C 2.646 178.751 176.094 0.019 0.000 1.041 68 V CA 2.058 64.354 62.300 -0.006 0.000 1.025 68 V CB -1.091 30.729 31.823 -0.004 0.000 0.656 68 V HN 0.691 nan 8.190 nan 0.000 0.451 69 T N -1.564 113.015 114.554 0.041 0.000 2.821 69 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 69 T C 1.818 176.550 174.700 0.053 0.000 1.046 69 T CA 1.560 63.682 62.100 0.038 0.000 1.139 69 T CB -0.474 68.412 68.868 0.030 0.000 0.871 69 T HN 0.221 nan 8.240 nan 0.000 0.454 70 V N 1.879 121.857 119.914 0.107 0.000 2.358 70 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 70 V C 3.052 179.203 176.094 0.095 0.000 1.047 70 V CA 2.166 64.549 62.300 0.137 0.000 1.035 70 V CB -1.334 30.682 31.823 0.322 0.000 0.658 70 V HN 0.550 nan 8.190 nan 0.000 0.452 71 T N 0.614 115.203 114.554 0.057 0.000 2.684 71 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 71 T C 2.083 176.798 174.700 0.025 0.000 1.036 71 T CA 1.789 63.904 62.100 0.025 0.000 1.148 71 T CB -0.443 68.416 68.868 -0.014 0.000 0.863 71 T HN 0.577 nan 8.240 nan 0.000 0.436 72 A N 1.282 124.114 122.820 0.021 0.000 1.877 72 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 72 A C 2.210 179.805 177.584 0.018 0.000 1.186 72 A CA 2.032 54.078 52.037 0.015 0.000 0.620 72 A CB -0.653 18.354 19.000 0.011 0.000 0.822 72 A HN 0.467 nan 8.150 nan 0.000 0.443 73 E N 0.173 120.387 120.200 0.022 0.000 2.058 73 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 73 E C 1.810 178.427 176.600 0.029 0.000 0.997 73 E CA 1.474 57.885 56.400 0.018 0.000 0.801 73 E CB -0.406 29.300 29.700 0.010 0.000 0.746 73 E HN 0.590 nan 8.360 nan 0.000 0.450 74 L N -0.339 120.909 121.223 0.042 0.000 2.141 74 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 74 L C 2.437 179.328 176.870 0.035 0.000 1.094 74 L CA 0.907 55.776 54.840 0.048 0.000 0.763 74 L CB -0.467 41.631 42.059 0.065 0.000 0.908 74 L HN 0.188 nan 8.230 nan 0.000 0.437 75 A N 0.182 123.019 122.820 0.027 0.000 1.898 75 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 75 A C 2.520 180.114 177.584 0.016 0.000 1.181 75 A CA 1.669 53.717 52.037 0.019 0.000 0.620 75 A CB -0.673 18.336 19.000 0.014 0.000 0.819 75 A HN 0.369 nan 8.150 nan 0.000 0.442 76 A N 0.084 122.914 122.820 0.017 0.000 2.015 76 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 76 A C 2.231 179.826 177.584 0.018 0.000 1.163 76 A CA 1.914 53.960 52.037 0.014 0.000 0.646 76 A CB -0.676 18.331 19.000 0.012 0.000 0.806 76 A HN 1.015 nan 8.150 nan 0.000 0.448 77 S N -0.715 115.000 115.700 0.025 0.000 2.634 77 S HA 0.185 4.655 4.470 -0.000 0.000 0.221 77 S C 0.142 174.757 174.600 0.024 0.000 0.952 77 S CA 0.473 58.691 58.200 0.030 0.000 0.930 77 S CB -0.529 62.700 63.200 0.048 0.000 0.780 77 S HN 0.562 nan 8.310 nan 0.000 0.498 78 E N 0.358 120.570 120.200 0.019 0.000 2.320 78 E HA -0.249 4.101 4.350 -0.000 0.000 0.234 78 E C 0.163 176.771 176.600 0.013 0.000 1.183 78 E CA 0.733 57.141 56.400 0.013 0.000 0.713 78 E CB -1.875 27.830 29.700 0.008 0.000 1.226 78 E HN 0.763 nan 8.360 nan 0.000 0.382 79 Q N -0.613 119.199 119.800 0.021 0.000 2.185 79 Q HA 0.251 4.591 4.340 -0.000 0.000 0.234 79 Q C 1.945 177.961 176.000 0.026 0.000 0.819 79 Q CA -0.331 55.485 55.803 0.022 0.000 0.961 79 Q CB 0.546 29.304 28.738 0.033 0.000 1.140 79 Q HN 0.344 nan 8.270 nan 0.000 0.492 80 L N 1.230 122.470 121.223 0.029 0.000 1.956 80 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 80 L C 1.980 178.865 176.870 0.024 0.000 1.073 80 L CA 1.885 56.745 54.840 0.034 0.000 0.762 80 L CB -0.155 41.920 42.059 0.027 0.000 0.889 80 L HN 0.343 nan 8.230 nan 0.000 0.433 81 E N -0.644 119.562 120.200 0.010 0.000 2.077 81 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 81 E C 1.995 178.585 176.600 -0.017 0.000 0.989 81 E CA 1.277 57.676 56.400 -0.001 0.000 0.800 81 E CB -0.118 29.579 29.700 -0.004 0.000 0.746 81 E HN 0.483 nan 8.360 nan 0.000 0.452 82 E N 0.885 121.074 120.200 -0.018 0.000 2.160 82 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 82 E C 1.834 178.398 176.600 -0.060 0.000 0.991 82 E CA 1.268 57.646 56.400 -0.036 0.000 0.810 82 E CB -0.027 29.659 29.700 -0.024 0.000 0.742 82 E HN 0.318 nan 8.360 nan 0.000 0.466 83 I N -3.721 116.828 120.570 -0.036 0.000 3.883 83 I HA 0.426 4.596 4.170 -0.000 0.000 0.326 83 I C 1.119 177.167 176.117 -0.114 0.000 1.283 83 I CA 0.646 61.912 61.300 -0.056 0.000 1.161 83 I CB 0.865 38.899 38.000 0.057 0.000 1.012 83 I HN 0.082 nan 8.210 nan 0.000 0.421 84 G N -0.252 108.505 108.800 -0.071 0.000 2.148 84 G HA2 0.178 4.138 3.960 -0.000 0.000 0.203 84 G HA3 0.178 4.138 3.960 -0.000 0.000 0.203 84 G C 0.853 175.802 174.900 0.082 0.000 0.993 84 G CA -0.233 44.846 45.100 -0.036 0.000 0.661 84 G HN 1.557 nan 8.290 nan 0.000 0.518 85 G N -1.916 106.928 108.800 0.073 0.000 2.741 85 G HA2 0.096 4.056 3.960 -0.000 0.000 0.222 85 G HA3 0.096 4.056 3.960 -0.000 0.000 0.222 85 G C 1.355 176.300 174.900 0.074 0.000 1.364 85 G CA 1.676 46.813 45.100 0.062 0.000 0.866 85 G HN 1.865 nan 8.290 nan 0.000 0.555 86 V N -2.116 117.812 119.914 0.024 0.000 2.759 86 V HA 0.069 4.189 4.120 -0.000 0.000 0.256 86 V C 2.579 178.657 176.094 -0.026 0.000 1.080 86 V CA 3.055 65.341 62.300 -0.024 0.000 1.101 86 V CB -0.295 31.497 31.823 -0.051 0.000 0.698 86 V HN 1.387 nan 8.190 nan 0.000 0.477 87 S N -0.644 115.068 115.700 0.020 0.000 2.382 87 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 87 S C 1.759 176.397 174.600 0.064 0.000 1.027 87 S CA 1.859 60.075 58.200 0.028 0.000 0.991 87 S CB -0.570 62.658 63.200 0.046 0.000 0.823 87 S HN 0.880 nan 8.310 nan 0.000 0.469 88 Y N 1.869 122.165 120.300 -0.006 0.000 2.263 88 Y HA 0.093 4.643 4.550 -0.000 0.000 0.292 88 Y C 1.752 177.663 175.900 0.020 0.000 1.130 88 Y CA 1.131 59.245 58.100 0.023 0.000 1.179 88 Y CB -0.294 38.196 38.460 0.050 0.000 0.998 88 Y HN 0.203 nan 8.280 nan 0.000 0.532 89 L N -1.199 119.986 121.223 -0.062 0.000 2.131 89 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 89 L C 2.429 179.113 176.870 -0.309 0.000 1.092 89 L CA 1.309 56.017 54.840 -0.220 0.000 0.759 89 L CB -0.688 41.171 42.059 -0.332 0.000 0.903 89 L HN 0.098 nan 8.230 nan 0.000 0.435 90 S N -0.227 115.341 115.700 -0.219 0.000 2.368 90 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 90 S C 1.835 176.352 174.600 -0.138 0.000 1.029 90 S CA 1.192 59.293 58.200 -0.166 0.000 0.988 90 S CB -0.130 63.007 63.200 -0.105 0.000 0.838 90 S HN 0.465 nan 8.310 nan 0.000 0.462 91 E N 1.048 121.149 120.200 -0.165 0.000 2.110 91 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 91 E C 2.022 178.509 176.600 -0.189 0.000 0.988 91 E CA 0.898 57.202 56.400 -0.160 0.000 0.804 91 E CB -0.334 29.265 29.700 -0.169 0.000 0.745 91 E HN 0.419 nan 8.360 nan 0.000 0.458 92 L N 0.642 121.698 121.223 -0.277 0.000 2.012 92 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 92 L C 2.638 179.495 176.870 -0.022 0.000 1.073 92 L CA 1.092 55.834 54.840 -0.165 0.000 0.748 92 L CB -0.584 41.418 42.059 -0.095 0.000 0.891 92 L HN 0.150 nan 8.230 nan 0.000 0.431 93 A N -0.546 122.288 122.820 0.022 0.000 2.024 93 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 93 A C 1.761 179.350 177.584 0.008 0.000 1.164 93 A CA 1.963 54.033 52.037 0.055 0.000 0.643 93 A CB -0.410 18.603 19.000 0.022 0.000 0.806 93 A HN 0.375 nan 8.150 nan 0.000 0.451 94 D N -0.878 119.506 120.400 -0.027 0.000 2.349 94 D HA 0.246 4.886 4.640 -0.000 0.000 0.215 94 D C 1.537 177.819 176.300 -0.030 0.000 1.016 94 D CA 0.899 54.885 54.000 -0.024 0.000 0.870 94 D CB 0.145 40.928 40.800 -0.029 0.000 0.917 94 D HN 0.421 nan 8.370 nan 0.000 0.524 95 A N 0.297 123.089 122.820 -0.047 0.000 2.275 95 A HA 0.163 4.483 4.320 -0.000 0.000 0.212 95 A C 0.734 178.259 177.584 -0.099 0.000 1.201 95 A CA -0.137 51.860 52.037 -0.066 0.000 0.843 95 A CB 0.383 19.336 19.000 -0.078 0.000 0.873 95 A HN 0.074 nan 8.150 nan 0.000 0.492 96 V N 0.899 120.773 119.914 -0.066 0.000 2.347 96 V HA 0.386 4.506 4.120 -0.000 0.000 0.280 96 V C -1.648 174.441 176.094 -0.009 0.000 1.021 96 V CA -1.703 60.552 62.300 -0.076 0.000 0.847 96 V CB 1.390 33.219 31.823 0.011 0.000 0.990 96 V HN 0.276 nan 8.190 nan 0.000 0.444 97 P HA 0.006 nan 4.420 nan 0.000 0.215 97 P C 0.301 177.671 177.300 0.117 0.000 1.157 97 P CA 1.382 64.518 63.100 0.060 0.000 0.863 97 P CB 0.046 31.797 31.700 0.084 0.000 0.787 98 T N -4.450 110.236 114.554 0.221 0.000 3.109 98 T HA 0.656 5.006 4.350 -0.000 0.000 0.311 98 T C 0.687 175.520 174.700 0.222 0.000 1.011 98 T CA -0.268 61.934 62.100 0.171 0.000 1.026 98 T CB 1.513 70.446 68.868 0.109 0.000 1.047 98 T HN 0.006 nan 8.240 nan 0.000 0.448 99 A N 3.296 126.209 122.820 0.154 0.000 1.978 99 A HA 0.254 4.574 4.320 -0.000 0.000 0.220 99 A C 2.533 180.171 177.584 0.090 0.000 1.170 99 A CA 1.954 54.078 52.037 0.144 0.000 0.636 99 A CB -1.182 17.876 19.000 0.097 0.000 0.810 99 A HN 1.524 nan 8.150 nan 0.000 0.448 100 A N 0.105 122.959 122.820 0.056 0.000 2.070 100 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 100 A C 1.482 179.056 177.584 -0.016 0.000 1.159 100 A CA 1.525 53.576 52.037 0.023 0.000 0.656 100 A CB -0.483 18.532 19.000 0.025 0.000 0.800 100 A HN 0.522 nan 8.150 nan 0.000 0.453 101 N N -0.155 118.488 118.700 -0.095 0.000 2.370 101 N HA 0.014 4.754 4.740 -0.000 0.000 0.198 101 N C 1.221 176.348 175.510 -0.639 0.000 1.156 101 N CA 0.538 53.404 53.050 -0.305 0.000 0.839 101 N CB 0.119 38.315 38.487 -0.485 0.000 0.989 101 N HN 0.255 nan 8.380 nan 0.000 0.468 102 V N 0.910 120.654 119.914 -0.283 0.000 2.453 102 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 102 V C 1.829 177.852 176.094 -0.118 0.000 1.068 102 V CA 1.877 64.122 62.300 -0.091 0.000 1.070 102 V CB -0.075 31.785 31.823 0.062 0.000 0.664 102 V HN 0.322 nan 8.190 nan 0.000 0.461 103 E N -1.211 118.873 120.200 -0.194 0.000 2.106 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 103 E C 2.052 178.454 176.600 -0.331 0.000 0.984 103 E CA 1.775 58.008 56.400 -0.277 0.000 0.806 103 E CB -0.244 29.209 29.700 -0.413 0.000 0.750 103 E HN 0.821 nan 8.360 nan 0.000 0.458 104 Y N -0.328 119.843 120.300 -0.215 0.000 2.200 104 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 104 Y C 2.046 177.917 175.900 -0.048 0.000 1.137 104 Y CA 1.191 59.194 58.100 -0.160 0.000 1.163 104 Y CB -0.620 37.714 38.460 -0.210 0.000 0.988 104 Y HN 0.154 nan 8.280 nan 0.000 0.518 105 Y N -0.784 119.586 120.300 0.116 0.000 2.181 105 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 105 Y C 2.623 178.504 175.900 -0.032 0.000 1.146 105 Y CA 0.214 58.337 58.100 0.039 0.000 1.164 105 Y CB -0.566 37.915 38.460 0.035 0.000 0.982 105 Y HN 0.115 nan 8.280 nan 0.000 0.515 106 A N 0.778 123.647 122.820 0.081 0.000 1.902 106 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 106 A C 2.170 179.706 177.584 -0.081 0.000 1.181 106 A CA 1.655 53.665 52.037 -0.044 0.000 0.623 106 A CB -0.627 18.341 19.000 -0.054 0.000 0.818 106 A HN 0.391 nan 8.150 nan 0.000 0.443 107 R N -0.720 119.742 120.500 -0.063 0.000 2.120 107 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 107 R C 1.977 178.255 176.300 -0.038 0.000 1.123 107 R CA 1.447 57.510 56.100 -0.062 0.000 0.975 107 R CB -0.464 29.796 30.300 -0.068 0.000 0.866 107 R HN 0.606 nan 8.270 nan 0.000 0.446 108 I N 0.102 120.672 120.570 -0.001 0.000 2.179 108 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 108 I C 2.227 178.311 176.117 -0.055 0.000 1.088 108 I CA 1.139 62.439 61.300 0.000 0.000 1.357 108 I CB -0.256 37.774 38.000 0.050 0.000 1.051 108 I HN -0.036 nan 8.210 nan 0.000 0.409 109 V N 0.727 120.578 119.914 -0.106 0.000 2.295 109 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 109 V C 2.506 178.482 176.094 -0.196 0.000 1.049 109 V CA 2.213 64.387 62.300 -0.211 0.000 1.024 109 V CB -0.722 30.843 31.823 -0.429 0.000 0.648 109 V HN 0.509 nan 8.190 nan 0.000 0.447 110 E N 0.195 120.294 120.200 -0.169 0.000 2.051 110 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 110 E C 2.216 178.768 176.600 -0.079 0.000 0.991 110 E CA 1.653 57.978 56.400 -0.124 0.000 0.799 110 E CB -0.120 29.521 29.700 -0.099 0.000 0.748 110 E HN 0.702 nan 8.360 nan 0.000 0.449 111 E N 0.280 120.442 120.200 -0.063 0.000 2.070 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 111 E C 2.105 178.679 176.600 -0.044 0.000 1.004 111 E CA 1.413 57.787 56.400 -0.043 0.000 0.805 111 E CB -0.026 29.656 29.700 -0.030 0.000 0.744 111 E HN 0.121 nan 8.360 nan 0.000 0.451 112 K N 0.117 120.483 120.400 -0.057 0.000 2.365 112 K HA -0.024 4.296 4.320 -0.000 0.000 0.199 112 K C 2.153 178.723 176.600 -0.050 0.000 1.045 112 K CA 0.587 56.838 56.287 -0.059 0.000 0.962 112 K CB 0.074 32.530 32.500 -0.072 0.000 0.759 112 K HN -0.073 nan 8.250 nan 0.000 0.469 113 S N -0.133 115.537 115.700 -0.050 0.000 2.377 113 S HA -0.069 4.401 4.470 -0.000 0.000 0.223 113 S C 1.893 176.485 174.600 -0.013 0.000 1.030 113 S CA 0.800 58.985 58.200 -0.025 0.000 0.970 113 S CB -0.073 63.099 63.200 -0.047 0.000 0.830 113 S HN 0.048 nan 8.310 nan 0.000 0.473 114 V N 2.320 122.221 119.914 -0.022 0.000 2.343 114 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 114 V C 2.467 178.555 176.094 -0.010 0.000 1.051 114 V CA 1.826 64.118 62.300 -0.013 0.000 1.036 114 V CB -0.741 31.072 31.823 -0.017 0.000 0.654 114 V HN 0.463 nan 8.190 nan 0.000 0.451 115 L N -0.637 120.576 121.223 -0.017 0.000 2.042 115 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 115 L C 2.828 179.692 176.870 -0.010 0.000 1.076 115 L CA 1.720 56.551 54.840 -0.016 0.000 0.749 115 L CB -0.505 41.537 42.059 -0.027 0.000 0.893 115 L HN 0.248 nan 8.230 nan 0.000 0.432 116 R N -0.430 120.066 120.500 -0.007 0.000 2.092 116 R HA -0.165 4.175 4.340 -0.000 0.000 0.231 116 R C 2.688 179.001 176.300 0.021 0.000 1.119 116 R CA 1.508 57.615 56.100 0.011 0.000 0.970 116 R CB -0.454 29.867 30.300 0.035 0.000 0.864 116 R HN 0.362 nan 8.270 nan 0.000 0.440 117 R N 1.102 121.612 120.500 0.017 0.000 2.092 117 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 117 R C 2.091 178.399 176.300 0.013 0.000 1.119 117 R CA 1.481 57.592 56.100 0.018 0.000 0.970 117 R CB -1.305 29.003 30.300 0.015 0.000 0.864 117 R HN 0.162 nan 8.270 nan 0.000 0.440 118 L N 0.602 121.830 121.223 0.008 0.000 2.017 118 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 118 L C 2.439 179.315 176.870 0.009 0.000 1.073 118 L CA 1.824 56.667 54.840 0.006 0.000 0.745 118 L CB -0.315 41.745 42.059 0.001 0.000 0.894 118 L HN 0.444 nan 8.230 nan 0.000 0.432 119 I N -0.840 119.735 120.570 0.008 0.000 2.226 119 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 119 I C 2.751 178.879 176.117 0.018 0.000 1.100 119 I CA 1.405 62.712 61.300 0.011 0.000 1.374 119 I CB -0.425 37.579 38.000 0.008 0.000 1.057 119 I HN 0.315 nan 8.210 nan 0.000 0.413 120 R N 0.741 121.254 120.500 0.021 0.000 2.066 120 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 120 R C 2.508 178.821 176.300 0.023 0.000 1.131 120 R CA 2.250 58.365 56.100 0.025 0.000 0.955 120 R CB -0.333 29.984 30.300 0.029 0.000 0.851 120 R HN 0.493 nan 8.270 nan 0.000 0.432 121 T N -1.866 112.700 114.554 0.019 0.000 2.857 121 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 121 T C 2.000 176.711 174.700 0.018 0.000 1.048 121 T CA 0.934 63.044 62.100 0.018 0.000 1.139 121 T CB -0.230 68.646 68.868 0.014 0.000 0.874 121 T HN 0.288 nan 8.240 nan 0.000 0.455 122 A N 1.804 124.634 122.820 0.017 0.000 1.877 122 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 122 A C 2.652 180.252 177.584 0.027 0.000 1.186 122 A CA 2.190 54.238 52.037 0.018 0.000 0.620 122 A CB -1.562 17.446 19.000 0.015 0.000 0.822 122 A HN 0.544 nan 8.150 nan 0.000 0.443 123 T N -0.398 114.175 114.554 0.030 0.000 2.684 123 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 123 T C 2.274 177.003 174.700 0.047 0.000 1.036 123 T CA 1.817 63.941 62.100 0.040 0.000 1.148 123 T CB -0.411 68.477 68.868 0.034 0.000 0.863 123 T HN 0.559 nan 8.240 nan 0.000 0.436 124 S N 0.603 116.325 115.700 0.037 0.000 2.370 124 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 124 S C 2.034 176.657 174.600 0.038 0.000 1.033 124 S CA 1.057 59.279 58.200 0.036 0.000 1.011 124 S CB -0.531 62.685 63.200 0.027 0.000 0.852 124 S HN 0.484 nan 8.310 nan 0.000 0.457 125 I N 1.548 122.136 120.570 0.030 0.000 2.202 125 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 125 I C 2.874 179.007 176.117 0.026 0.000 1.091 125 I CA 1.081 62.393 61.300 0.020 0.000 1.368 125 I CB -0.638 37.367 38.000 0.009 0.000 1.058 125 I HN 0.384 nan 8.210 nan 0.000 0.410 126 A N 0.315 123.163 122.820 0.045 0.000 1.883 126 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 126 A C 2.271 179.957 177.584 0.171 0.000 1.186 126 A CA 1.879 53.962 52.037 0.076 0.000 0.624 126 A CB -0.732 18.336 19.000 0.114 0.000 0.822 126 A HN 0.481 nan 8.150 nan 0.000 0.444 127 Q N -0.733 119.173 119.800 0.177 0.000 2.050 127 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 127 Q C 1.620 177.729 176.000 0.181 0.000 0.980 127 Q CA 1.599 57.533 55.803 0.218 0.000 0.840 127 Q CB -0.263 28.539 28.738 0.108 0.000 0.898 127 Q HN 0.622 nan 8.270 nan 0.000 0.424 128 D N -0.206 120.249 120.400 0.092 0.000 2.221 128 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 128 D C 1.763 178.081 176.300 0.029 0.000 0.982 128 D CA 1.261 55.294 54.000 0.054 0.000 0.857 128 D CB -0.486 40.331 40.800 0.028 0.000 0.934 128 D HN 0.403 nan 8.370 nan 0.000 0.475 129 G N -0.652 108.140 108.800 -0.013 0.000 2.422 129 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 129 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 129 G C 1.194 175.992 174.900 -0.170 0.000 1.146 129 G CA 0.619 45.637 45.100 -0.137 0.000 0.769 129 G HN 0.326 nan 8.290 nan 0.000 0.547 130 Y N 0.955 121.255 120.300 0.001 0.000 2.314 130 Y HA 0.051 4.601 4.550 -0.001 0.000 0.294 130 Y C 3.093 178.994 175.900 0.001 0.000 1.119 130 Y CA 1.211 59.311 58.100 0.001 0.000 1.179 130 Y CB -0.496 37.965 38.460 0.001 0.000 1.025 130 Y HN 0.090 nan 8.280 nan 0.000 0.541 131 T N 1.076 115.727 114.554 0.162 0.000 2.793 131 T HA -0.073 4.277 4.350 -0.000 0.000 0.228 131 T C 0.511 175.242 174.700 0.052 0.000 1.086 131 T CA 0.177 62.330 62.100 0.089 0.000 1.743 131 T CB -0.590 68.320 68.868 0.070 0.000 1.187 131 T HN 0.170 nan 8.240 nan 0.000 0.404 132 R N 2.091 122.612 120.500 0.035 0.000 2.538 132 R HA 0.243 4.583 4.340 -0.000 0.000 0.282 132 R C 0.247 176.553 176.300 0.009 0.000 1.009 132 R CA 0.366 56.478 56.100 0.019 0.000 1.063 132 R CB 0.241 30.549 30.300 0.014 0.000 0.945 132 R HN 0.572 nan 8.270 nan 0.000 0.414 133 E N 0.876 121.079 120.200 0.006 0.000 2.671 133 E HA -0.018 4.332 4.350 -0.000 0.000 0.204 133 E C -1.044 175.554 176.600 -0.004 0.000 0.940 133 E CA 0.025 56.424 56.400 -0.002 0.000 1.328 133 E CB 0.526 30.229 29.700 0.004 0.000 1.214 133 E HN 0.874 nan 8.360 nan 0.000 0.624 134 D N 0.471 120.870 120.400 -0.001 0.000 2.865 134 D HA -0.139 4.501 4.640 -0.000 0.000 0.231 134 D C 0.132 176.432 176.300 -0.000 0.000 1.069 134 D CA 1.558 55.559 54.000 0.001 0.000 0.761 134 D CB -0.909 39.895 40.800 0.006 0.000 1.081 134 D HN 0.507 nan 8.370 nan 0.000 0.440 135 E N -2.381 117.817 120.200 -0.003 0.000 3.407 135 E HA -0.190 4.160 4.350 -0.000 0.000 0.145 135 E C 1.407 178.002 176.600 -0.008 0.000 0.796 135 E CA 0.724 57.121 56.400 -0.004 0.000 2.890 135 E CB -1.188 28.511 29.700 -0.002 0.000 1.347 135 E HN 0.720 nan 8.360 nan 0.000 0.694 136 I N -0.999 119.565 120.570 -0.010 0.000 4.381 136 I HA -0.429 3.741 4.170 -0.000 0.000 0.070 136 I C 0.908 177.018 176.117 -0.013 0.000 0.586 136 I CA 2.994 64.285 61.300 -0.015 0.000 1.055 136 I CB -1.347 36.641 38.000 -0.019 0.000 0.943 136 I HN 0.387 nan 8.210 nan 0.000 0.171 137 D N 1.178 121.573 120.400 -0.010 0.000 2.144 137 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 137 D C 2.254 178.550 176.300 -0.006 0.000 0.984 137 D CA 2.269 56.264 54.000 -0.008 0.000 0.834 137 D CB -0.167 40.629 40.800 -0.007 0.000 0.955 137 D HN 0.544 nan 8.370 nan 0.000 0.465 138 V N 1.001 120.912 119.914 -0.005 0.000 2.379 138 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 138 V C 2.711 178.803 176.094 -0.004 0.000 1.044 138 V CA 0.841 63.139 62.300 -0.003 0.000 1.036 138 V CB -0.420 31.402 31.823 -0.001 0.000 0.664 138 V HN 0.152 nan 8.190 nan 0.000 0.453 139 L N -0.592 120.627 121.223 -0.006 0.000 2.013 139 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 139 L C 2.421 179.286 176.870 -0.009 0.000 1.073 139 L CA 1.810 56.645 54.840 -0.008 0.000 0.753 139 L CB -0.417 41.634 42.059 -0.013 0.000 0.890 139 L HN 0.299 nan 8.230 nan 0.000 0.432 140 L N -0.926 120.290 121.223 -0.011 0.000 2.056 140 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 140 L C 2.145 179.010 176.870 -0.007 0.000 1.078 140 L CA 1.056 55.889 54.840 -0.012 0.000 0.749 140 L CB -0.620 41.431 42.059 -0.013 0.000 0.901 140 L HN 0.265 nan 8.230 nan 0.000 0.433 141 D N 0.084 120.481 120.400 -0.005 0.000 2.117 141 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 141 D C 2.053 178.352 176.300 -0.001 0.000 0.982 141 D CA 1.476 55.474 54.000 -0.003 0.000 0.828 141 D CB -0.078 40.721 40.800 -0.002 0.000 0.967 141 D HN 0.541 nan 8.370 nan 0.000 0.464 142 E N 0.545 120.745 120.200 -0.001 0.000 2.274 142 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 142 E C 1.914 178.515 176.600 0.001 0.000 0.996 142 E CA 0.898 57.298 56.400 0.001 0.000 0.840 142 E CB -0.094 29.608 29.700 0.003 0.000 0.772 142 E HN 0.170 nan 8.360 nan 0.000 0.491 143 A N 1.934 124.754 122.820 -0.001 0.000 1.898 143 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 143 A C 1.785 179.368 177.584 -0.001 0.000 1.181 143 A CA 1.582 53.618 52.037 -0.002 0.000 0.620 143 A CB -0.361 18.635 19.000 -0.006 0.000 0.819 143 A HN 0.151 nan 8.150 nan 0.000 0.442 144 D N -0.516 119.883 120.400 -0.002 0.000 2.087 144 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 144 D C 2.104 178.404 176.300 0.000 0.000 0.993 144 D CA 1.503 55.502 54.000 -0.002 0.000 0.828 144 D CB -0.378 40.421 40.800 -0.002 0.000 0.968 144 D HN 0.484 nan 8.370 nan 0.000 0.448 145 R N 1.023 121.524 120.500 0.001 0.000 2.083 145 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 145 R C 2.089 178.391 176.300 0.004 0.000 1.137 145 R CA 1.455 57.556 56.100 0.003 0.000 0.951 145 R CB 0.063 30.365 30.300 0.004 0.000 0.851 145 R HN 0.095 nan 8.270 nan 0.000 0.434 146 K N -0.008 120.395 120.400 0.005 0.000 2.097 146 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 146 K C 2.086 178.689 176.600 0.006 0.000 1.050 146 K CA 0.986 57.276 56.287 0.006 0.000 0.938 146 K CB -0.026 32.479 32.500 0.007 0.000 0.718 146 K HN 0.236 nan 8.250 nan 0.000 0.442 147 I N 1.224 121.797 120.570 0.004 0.000 2.252 147 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 147 I C 2.271 178.390 176.117 0.003 0.000 1.102 147 I CA 1.238 62.540 61.300 0.003 0.000 1.385 147 I CB -0.659 37.342 38.000 0.002 0.000 1.064 147 I HN 0.215 nan 8.210 nan 0.000 0.414 148 M N 0.145 119.747 119.600 0.003 0.000 2.159 148 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 148 M C 2.021 178.324 176.300 0.003 0.000 1.063 148 M CA 1.463 56.764 55.300 0.002 0.000 1.110 148 M CB -1.333 31.268 32.600 0.002 0.000 1.374 148 M HN 0.278 nan 8.290 nan 0.000 0.411 149 E N 0.091 120.294 120.200 0.005 0.000 2.209 149 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 149 E C 2.078 178.682 176.600 0.006 0.000 0.993 149 E CA 0.975 57.379 56.400 0.006 0.000 0.819 149 E CB -0.104 29.601 29.700 0.008 0.000 0.745 149 E HN 0.302 nan 8.360 nan 0.000 0.477 150 V N 0.671 120.588 119.914 0.005 0.000 2.515 150 V HA -0.137 3.983 4.120 -0.000 0.000 0.250 150 V C 1.478 177.574 176.094 0.002 0.000 1.058 150 V CA 0.830 63.133 62.300 0.005 0.000 1.064 150 V CB -0.026 31.800 31.823 0.004 0.000 0.675 150 V HN 0.103 nan 8.190 nan 0.000 0.461 186 I N 3.176 123.764 120.570 0.031 0.000 2.337 186 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 186 I C -1.973 174.121 176.117 -0.039 0.000 1.046 186 I CA -2.277 59.034 61.300 0.017 0.000 1.324 186 I CB 0.468 38.506 38.000 0.063 0.000 1.409 186 I HN 0.143 nan 8.210 nan 0.000 0.494 187 P HA 0.086 nan 4.420 nan 0.000 0.265 187 P C 0.538 177.748 177.300 -0.151 0.000 1.193 187 P CA 0.094 63.127 63.100 -0.112 0.000 0.765 187 P CB 0.776 32.424 31.700 -0.088 0.000 0.823 188 T N 1.120 115.538 114.554 -0.226 0.000 3.035 188 T HA 0.165 4.515 4.350 -0.000 0.000 0.259 188 T C 1.430 175.885 174.700 -0.408 0.000 1.078 188 T CA 1.014 62.951 62.100 -0.271 0.000 1.132 188 T CB -0.345 68.338 68.868 -0.309 0.000 0.900 188 T HN 0.704 nan 8.240 nan 0.000 0.480 189 G N 1.234 109.818 108.800 -0.360 0.000 2.213 189 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.226 189 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.226 189 G C 0.117 174.742 174.900 -0.457 0.000 0.992 189 G CA -0.552 44.277 45.100 -0.451 0.000 0.632 189 G HN 0.545 nan 8.290 nan 0.000 0.511 190 F N 2.800 122.725 119.950 -0.041 0.000 2.309 190 F HA 0.375 4.902 4.527 -0.000 0.000 0.366 190 F C 2.021 177.809 175.800 -0.021 0.000 1.104 190 F CA -0.029 57.969 58.000 -0.003 0.000 1.179 190 F CB 1.034 40.053 39.000 0.033 0.000 1.437 190 F HN 0.145 nan 8.300 nan 0.000 0.528 191 T N -2.125 112.504 114.554 0.125 0.000 2.714 191 T HA -0.339 4.011 4.350 -0.000 0.000 0.268 191 T C 1.568 176.304 174.700 0.060 0.000 1.036 191 T CA 2.102 64.238 62.100 0.060 0.000 1.148 191 T CB -0.232 68.666 68.868 0.049 0.000 0.856 191 T HN 0.618 nan 8.240 nan 0.000 0.462 192 E N -0.027 120.229 120.200 0.093 0.000 2.158 192 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 192 E C 1.983 178.617 176.600 0.057 0.000 0.982 192 E CA 0.406 56.846 56.400 0.067 0.000 0.823 192 E CB -0.123 29.618 29.700 0.068 0.000 0.766 192 E HN 0.433 nan 8.360 nan 0.000 0.468 193 L N 0.977 122.250 121.223 0.084 0.000 2.179 193 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 193 L C 1.220 178.064 176.870 -0.044 0.000 1.096 193 L CA 1.636 56.505 54.840 0.048 0.000 0.779 193 L CB -0.032 42.098 42.059 0.118 0.000 0.922 193 L HN -0.012 nan 8.230 nan 0.000 0.443 194 D N -0.648 119.723 120.400 -0.049 0.000 2.178 194 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 194 D C 2.249 178.520 176.300 -0.049 0.000 0.974 194 D CA 0.693 54.639 54.000 -0.090 0.000 0.841 194 D CB -0.037 40.717 40.800 -0.077 0.000 0.953 194 D HN 0.278 nan 8.370 nan 0.000 0.478 195 R N -0.232 120.258 120.500 -0.017 0.000 2.080 195 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 195 R C 2.293 178.591 176.300 -0.003 0.000 1.137 195 R CA 1.163 57.261 56.100 -0.005 0.000 0.943 195 R CB -0.113 30.192 30.300 0.008 0.000 0.846 195 R HN 0.223 nan 8.270 nan 0.000 0.431 196 M N -0.805 118.796 119.600 0.002 0.000 2.123 196 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 196 M C 2.371 178.679 176.300 0.014 0.000 1.069 196 M CA 1.996 57.303 55.300 0.013 0.000 1.133 196 M CB -0.216 32.399 32.600 0.025 0.000 1.356 196 M HN 0.306 nan 8.290 nan 0.000 0.415 197 T N -3.069 111.483 114.554 -0.003 0.000 2.814 197 T HA 0.069 4.419 4.350 -0.000 0.000 0.254 197 T C 1.065 175.762 174.700 -0.004 0.000 1.037 197 T CA 0.947 63.053 62.100 0.011 0.000 1.143 197 T CB -0.088 68.764 68.868 -0.026 0.000 0.866 197 T HN 0.363 nan 8.240 nan 0.000 0.431 198 S N 0.024 115.694 115.700 -0.049 0.000 3.196 198 S HA -0.052 4.418 4.470 -0.000 0.000 0.275 198 S C 0.756 175.334 174.600 -0.036 0.000 1.317 198 S CA 0.282 58.461 58.200 -0.035 0.000 0.915 198 S CB -1.748 61.448 63.200 -0.008 0.000 1.138 198 S HN 1.082 nan 8.310 nan 0.000 0.690 199 G N 0.195 108.956 108.800 -0.066 0.000 2.930 199 G HA2 0.620 4.580 3.960 -0.000 0.000 0.209 199 G HA3 0.620 4.580 3.960 -0.000 0.000 0.209 199 G C -0.426 174.433 174.900 -0.068 0.000 2.018 199 G CA -0.408 44.583 45.100 -0.181 0.000 0.751 199 G HN 0.226 nan 8.290 nan 0.000 0.770 200 F N 2.272 122.231 119.950 0.016 0.000 2.445 200 F HA 0.469 4.996 4.527 0.000 0.000 0.359 200 F C 0.798 176.603 175.800 0.008 0.000 1.101 200 F CA -0.748 57.260 58.000 0.014 0.000 1.177 200 F CB 0.855 39.864 39.000 0.014 0.000 1.110 200 F HN 0.158 nan 8.300 nan 0.000 0.522 201 Q N 2.632 122.554 119.800 0.203 0.000 2.248 201 Q HA 0.490 4.830 4.340 -0.000 0.000 0.263 201 Q C -0.172 175.873 176.000 0.075 0.000 1.007 201 Q CA -1.216 54.651 55.803 0.106 0.000 0.877 201 Q CB 1.897 30.680 28.738 0.076 0.000 1.315 201 Q HN 0.501 nan 8.270 nan 0.000 0.454 202 R N 0.515 121.046 120.500 0.051 0.000 2.585 202 R HA -0.009 4.331 4.340 -0.000 0.000 0.275 202 R C 0.179 176.493 176.300 0.024 0.000 1.018 202 R CA 0.603 56.723 56.100 0.034 0.000 1.072 202 R CB 0.157 30.473 30.300 0.026 0.000 0.953 202 R HN 0.838 nan 8.270 nan 0.000 0.419 203 S N -0.353 115.356 115.700 0.015 0.000 2.857 203 S HA -0.144 4.326 4.470 -0.000 0.000 0.268 203 S C -0.355 174.246 174.600 0.001 0.000 1.297 203 S CA 1.429 59.633 58.200 0.006 0.000 1.280 203 S CB -0.836 62.367 63.200 0.006 0.000 1.562 203 S HN 0.750 nan 8.310 nan 0.000 0.661 204 D N 0.899 121.302 120.400 0.005 0.000 2.256 204 D HA 0.517 5.157 4.640 -0.000 0.000 0.250 204 D C -0.251 176.028 176.300 -0.035 0.000 1.093 204 D CA -0.305 53.691 54.000 -0.006 0.000 0.882 204 D CB 0.830 41.639 40.800 0.014 0.000 1.185 204 D HN 0.209 nan 8.370 nan 0.000 0.437 205 L N 3.918 125.114 121.223 -0.044 0.000 2.255 205 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 205 L C -1.080 175.733 176.870 -0.095 0.000 1.046 205 L CA -0.167 54.634 54.840 -0.065 0.000 0.816 205 L CB 0.260 42.289 42.059 -0.050 0.000 1.197 205 L HN 0.295 nan 8.230 nan 0.000 0.427 206 I N 6.316 126.796 120.570 -0.149 0.000 2.354 206 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 206 I C -0.393 175.622 176.117 -0.171 0.000 0.989 206 I CA -0.228 60.942 61.300 -0.217 0.000 1.188 206 I CB 1.426 39.149 38.000 -0.462 0.000 1.342 206 I HN 0.483 nan 8.210 nan 0.000 0.457 207 I N 6.811 127.293 120.570 -0.146 0.000 2.389 207 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 207 I C -0.690 175.352 176.117 -0.125 0.000 0.999 207 I CA -0.642 60.592 61.300 -0.110 0.000 1.129 207 I CB 1.790 39.736 38.000 -0.090 0.000 1.288 207 I HN 0.201 nan 8.210 nan 0.000 0.444 208 V N 6.637 126.518 119.914 -0.056 0.000 2.275 208 V HA 0.565 4.685 4.120 -0.000 0.000 0.272 208 V C 0.390 176.491 176.094 0.011 0.000 1.028 208 V CA -0.501 61.781 62.300 -0.029 0.000 0.810 208 V CB 1.011 32.887 31.823 0.088 0.000 1.043 208 V HN 0.774 nan 8.190 nan 0.000 0.453 209 A N 4.149 126.980 122.820 0.020 0.000 2.306 209 A HA 0.988 5.308 4.320 -0.000 0.000 0.314 209 A C 0.099 177.788 177.584 0.175 0.000 1.164 209 A CA 0.005 52.127 52.037 0.142 0.000 0.822 209 A CB 1.298 20.470 19.000 0.286 0.000 1.130 209 A HN 1.471 nan 8.150 nan 0.000 0.496 210 A N 2.267 125.142 122.820 0.092 0.000 2.594 210 A HA 0.640 4.960 4.320 -0.000 0.000 0.296 210 A C -0.318 177.262 177.584 -0.006 0.000 1.061 210 A CA -0.793 51.275 52.037 0.052 0.000 0.689 210 A CB 0.856 19.866 19.000 0.016 0.000 1.280 210 A HN 0.872 nan 8.150 nan 0.000 0.406 211 R N 0.945 121.439 120.500 -0.010 0.000 2.738 211 R HA 0.359 4.699 4.340 -0.000 0.000 0.268 211 R C -2.397 173.852 176.300 -0.084 0.000 1.062 211 R CA -1.154 54.918 56.100 -0.047 0.000 1.158 211 R CB -0.027 30.254 30.300 -0.032 0.000 1.046 211 R HN 0.418 nan 8.270 nan 0.000 0.493 212 P HA -0.007 nan 4.420 nan 0.000 0.265 212 P C -0.307 176.899 177.300 -0.156 0.000 1.193 212 P CA 0.547 63.568 63.100 -0.133 0.000 0.765 212 P CB 0.861 32.486 31.700 -0.125 0.000 0.823 213 S N -0.444 115.164 115.700 -0.153 0.000 2.596 213 S HA -0.157 4.313 4.470 -0.000 0.000 0.260 213 S C 1.154 175.603 174.600 -0.252 0.000 1.282 213 S CA 0.973 59.041 58.200 -0.219 0.000 1.357 213 S CB -1.862 61.148 63.200 -0.318 0.000 1.674 213 S HN 0.323 nan 8.310 nan 0.000 0.641 214 V N 0.447 120.283 119.914 -0.130 0.000 2.453 214 V HA 0.253 4.373 4.120 -0.000 0.000 0.247 214 V C 1.846 177.940 176.094 0.000 0.000 1.048 214 V CA 1.877 64.201 62.300 0.040 0.000 1.049 214 V CB -0.458 31.400 31.823 0.059 0.000 0.672 214 V HN 1.412 nan 8.190 nan 0.000 0.457 215 G N 0.591 109.378 108.800 -0.021 0.000 2.245 215 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.130 215 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.130 215 G C 0.636 175.643 174.900 0.178 0.000 1.040 215 G CA 0.313 45.434 45.100 0.034 0.000 0.713 215 G HN 0.529 nan 8.290 nan 0.000 0.488 216 K N -1.130 119.331 120.400 0.101 0.000 2.103 216 K HA -0.000 4.320 4.320 -0.000 0.000 0.204 216 K C 2.040 178.775 176.600 0.225 0.000 1.052 216 K CA 1.716 58.081 56.287 0.129 0.000 0.945 216 K CB -0.391 32.148 32.500 0.067 0.000 0.722 216 K HN 0.160 nan 8.250 nan 0.000 0.443 217 T N 1.492 116.161 114.554 0.192 0.000 2.708 217 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 217 T C 2.203 177.059 174.700 0.260 0.000 1.037 217 T CA 1.449 63.671 62.100 0.203 0.000 1.146 217 T CB -0.346 68.623 68.868 0.168 0.000 0.865 217 T HN 0.460 nan 8.240 nan 0.000 0.435 218 A N 1.094 124.119 122.820 0.342 0.000 1.902 218 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 218 A C 2.018 179.954 177.584 0.587 0.000 1.181 218 A CA 1.368 53.694 52.037 0.482 0.000 0.623 218 A CB -0.981 18.390 19.000 0.618 0.000 0.818 218 A HN 0.469 nan 8.150 nan 0.000 0.443 219 F N 1.039 121.190 119.950 0.336 0.000 2.075 219 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 219 F C 2.524 178.396 175.800 0.120 0.000 1.113 219 F CA 1.339 59.308 58.000 -0.051 0.000 1.218 219 F CB -0.556 38.186 39.000 -0.430 0.000 0.984 219 F HN 0.240 nan 8.300 nan 0.000 0.472 220 A N 0.574 123.463 122.820 0.115 0.000 1.933 220 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 220 A C 2.320 179.927 177.584 0.038 0.000 1.175 220 A CA 1.760 53.814 52.037 0.029 0.000 0.628 220 A CB -1.177 17.898 19.000 0.125 0.000 0.814 220 A HN 0.512 nan 8.150 nan 0.000 0.444 221 L N -0.535 120.756 121.223 0.113 0.000 2.093 221 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 221 L C 2.324 179.253 176.870 0.099 0.000 1.085 221 L CA 1.456 56.361 54.840 0.109 0.000 0.755 221 L CB -0.718 41.426 42.059 0.141 0.000 0.904 221 L HN 0.523 nan 8.230 nan 0.000 0.435 222 N N 0.319 119.113 118.700 0.157 0.000 2.120 222 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 222 N C 1.946 177.463 175.510 0.012 0.000 1.024 222 N CA 1.112 54.269 53.050 0.177 0.000 0.852 222 N CB -0.049 38.719 38.487 0.468 0.000 1.003 222 N HN 0.275 nan 8.380 nan 0.000 0.424 223 I N 1.323 121.869 120.570 -0.041 0.000 2.179 223 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 223 I C 2.568 178.653 176.117 -0.054 0.000 1.088 223 I CA 0.817 62.056 61.300 -0.101 0.000 1.357 223 I CB -0.408 37.546 38.000 -0.077 0.000 1.051 223 I HN 0.130 nan 8.210 nan 0.000 0.409 224 A N -0.026 122.787 122.820 -0.013 0.000 1.940 224 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 224 A C 2.314 179.891 177.584 -0.013 0.000 1.176 224 A CA 1.893 53.932 52.037 0.004 0.000 0.631 224 A CB -0.664 18.350 19.000 0.024 0.000 0.814 224 A HN 0.524 nan 8.150 nan 0.000 0.446 225 Q N -0.403 119.387 119.800 -0.017 0.000 2.083 225 Q HA -0.162 4.178 4.340 -0.000 0.000 0.198 225 Q C 1.886 177.851 176.000 -0.059 0.000 0.969 225 Q CA 1.641 57.427 55.803 -0.027 0.000 0.838 225 Q CB -0.169 28.565 28.738 -0.006 0.000 0.900 225 Q HN 0.825 nan 8.270 nan 0.000 0.436 226 N N -0.832 117.808 118.700 -0.100 0.000 2.120 226 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 226 N C 1.743 177.188 175.510 -0.109 0.000 1.024 226 N CA 1.416 54.378 53.050 -0.147 0.000 0.852 226 N CB 0.098 38.415 38.487 -0.283 0.000 1.003 226 N HN 0.017 nan 8.380 nan 0.000 0.424 227 V N 1.107 120.971 119.914 -0.083 0.000 2.261 227 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 227 V C 2.300 178.375 176.094 -0.032 0.000 1.047 227 V CA 2.026 64.297 62.300 -0.048 0.000 1.015 227 V CB -0.899 30.916 31.823 -0.013 0.000 0.642 227 V HN 0.372 nan 8.190 nan 0.000 0.446 228 A N 0.574 123.379 122.820 -0.026 0.000 1.898 228 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 228 A C 2.472 180.036 177.584 -0.033 0.000 1.181 228 A CA 2.542 54.566 52.037 -0.022 0.000 0.620 228 A CB -0.890 18.096 19.000 -0.025 0.000 0.819 228 A HN 0.648 nan 8.150 nan 0.000 0.442 229 T N -2.580 111.948 114.554 -0.044 0.000 2.937 229 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 229 T C 1.858 176.530 174.700 -0.046 0.000 1.051 229 T CA 1.327 63.399 62.100 -0.046 0.000 1.141 229 T CB -0.116 68.722 68.868 -0.051 0.000 0.879 229 T HN 0.462 nan 8.240 nan 0.000 0.459 230 K N 0.459 120.827 120.400 -0.054 0.000 2.044 230 K HA 0.154 4.474 4.320 -0.000 0.000 0.204 230 K C 1.441 178.016 176.600 -0.041 0.000 1.045 230 K CA 0.742 56.997 56.287 -0.053 0.000 0.951 230 K CB -0.171 32.286 32.500 -0.072 0.000 0.738 230 K HN 0.249 nan 8.250 nan 0.000 0.443 231 T N 0.166 114.697 114.554 -0.038 0.000 2.881 231 T HA 0.104 4.454 4.350 -0.000 0.000 0.278 231 T C 0.390 175.081 174.700 -0.015 0.000 0.982 231 T CA -0.574 61.511 62.100 -0.025 0.000 0.989 231 T CB 0.906 69.760 68.868 -0.024 0.000 1.058 231 T HN -0.020 nan 8.240 nan 0.000 0.529 232 N N 1.674 120.370 118.700 -0.007 0.000 2.362 232 N HA 0.110 4.850 4.740 -0.000 0.000 0.211 232 N C -0.270 175.247 175.510 0.013 0.000 1.170 232 N CA 0.022 53.072 53.050 0.001 0.000 0.828 232 N CB -0.071 38.417 38.487 0.001 0.000 1.034 232 N HN 0.507 nan 8.380 nan 0.000 0.475 233 E N -0.363 119.846 120.200 0.015 0.000 2.248 233 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 233 E C -0.783 175.846 176.600 0.048 0.000 1.008 233 E CA -0.630 55.786 56.400 0.028 0.000 0.856 233 E CB 0.600 30.314 29.700 0.023 0.000 1.120 233 E HN 0.077 nan 8.360 nan 0.000 0.397 234 N N 0.958 119.701 118.700 0.072 0.000 2.456 234 N HA 0.326 5.066 4.740 -0.000 0.000 0.288 234 N C -1.302 174.276 175.510 0.113 0.000 1.059 234 N CA -0.383 52.746 53.050 0.133 0.000 0.946 234 N CB 1.618 40.218 38.487 0.188 0.000 1.150 234 N HN 0.100 nan 8.380 nan 0.000 0.479 235 V N 0.743 120.738 119.914 0.135 0.000 2.495 235 V HA 0.673 4.793 4.120 -0.000 0.000 0.298 235 V C 0.015 176.183 176.094 0.122 0.000 1.031 235 V CA -1.114 61.245 62.300 0.098 0.000 0.871 235 V CB 1.380 33.238 31.823 0.058 0.000 0.988 235 V HN 0.739 nan 8.190 nan 0.000 0.432 236 A N 6.430 129.298 122.820 0.080 0.000 2.249 236 A HA 0.839 5.159 4.320 -0.000 0.000 0.314 236 A C -0.562 177.003 177.584 -0.032 0.000 1.290 236 A CA -0.373 51.668 52.037 0.007 0.000 0.893 236 A CB 0.142 19.147 19.000 0.008 0.000 1.165 236 A HN 0.791 nan 8.150 nan 0.000 0.530 237 I N 2.240 122.725 120.570 -0.140 0.000 2.378 237 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 237 I C -1.182 174.790 176.117 -0.243 0.000 0.992 237 I CA -0.271 60.984 61.300 -0.075 0.000 1.154 237 I CB 1.476 39.467 38.000 -0.016 0.000 1.315 237 I HN 0.551 nan 8.210 nan 0.000 0.448 238 F N 4.232 124.200 119.950 0.030 0.000 2.361 238 F HA 0.332 4.859 4.527 0.000 0.000 0.364 238 F C 0.602 176.413 175.800 0.018 0.000 1.117 238 F CA -0.432 57.579 58.000 0.018 0.000 1.071 238 F CB 1.679 40.681 39.000 0.004 0.000 1.188 238 F HN 0.306 nan 8.300 nan 0.000 0.464 239 S N 5.053 120.835 115.700 0.136 0.000 2.520 239 S HA 0.467 4.937 4.470 -0.000 0.000 0.324 239 S C 0.746 175.392 174.600 0.077 0.000 1.069 239 S CA -0.618 57.642 58.200 0.101 0.000 1.121 239 S CB 0.293 63.536 63.200 0.072 0.000 0.971 239 S HN 0.689 nan 8.310 nan 0.000 0.463 240 L N 3.414 124.665 121.223 0.046 0.000 2.354 240 L HA 0.287 4.627 4.340 -0.000 0.000 0.212 240 L C 2.286 179.148 176.870 -0.012 0.000 1.091 240 L CA 0.464 55.301 54.840 -0.004 0.000 0.828 240 L CB -0.137 41.873 42.059 -0.082 0.000 0.973 240 L HN 0.583 nan 8.230 nan 0.000 0.461 241 E N 0.044 120.253 120.200 0.016 0.000 2.307 241 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 241 E C 0.784 177.428 176.600 0.074 0.000 0.975 241 E CA -0.043 56.394 56.400 0.062 0.000 0.878 241 E CB 0.640 30.441 29.700 0.169 0.000 0.845 241 E HN 0.195 nan 8.360 nan 0.000 0.488 242 M N 1.426 121.071 119.600 0.075 0.000 2.383 242 M HA 0.238 4.718 4.480 -0.000 0.000 0.325 242 M C -0.351 175.978 176.300 0.049 0.000 1.092 242 M CA -0.586 54.754 55.300 0.067 0.000 0.961 242 M CB 1.663 34.312 32.600 0.082 0.000 1.672 242 M HN -0.028 nan 8.290 nan 0.000 0.438 243 S N 3.334 119.057 115.700 0.039 0.000 2.608 243 S HA 0.435 4.904 4.470 -0.000 0.000 0.261 243 S C 0.991 175.604 174.600 0.022 0.000 1.314 243 S CA -0.123 58.093 58.200 0.027 0.000 0.992 243 S CB 1.170 64.383 63.200 0.022 0.000 0.935 243 S HN 0.846 nan 8.310 nan 0.000 0.564 244 A N 0.802 123.628 122.820 0.011 0.000 1.902 244 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 244 A C 2.330 179.913 177.584 -0.002 0.000 1.181 244 A CA 1.534 53.571 52.037 -0.000 0.000 0.623 244 A CB -1.012 17.982 19.000 -0.011 0.000 0.818 244 A HN 0.911 nan 8.150 nan 0.000 0.443 245 Q N -1.197 118.603 119.800 0.000 0.000 2.123 245 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 245 Q C 2.249 178.251 176.000 0.004 0.000 0.966 245 Q CA 1.258 57.059 55.803 -0.003 0.000 0.845 245 Q CB -0.124 28.612 28.738 -0.003 0.000 0.907 245 Q HN 0.829 nan 8.270 nan 0.000 0.439 246 Q N 0.685 120.494 119.800 0.014 0.000 2.224 246 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 246 Q C 1.928 177.947 176.000 0.031 0.000 0.970 246 Q CA 0.716 56.533 55.803 0.024 0.000 0.865 246 Q CB 0.120 28.877 28.738 0.031 0.000 0.922 246 Q HN 0.390 nan 8.270 nan 0.000 0.445 247 L N -0.809 120.432 121.223 0.030 0.000 2.202 247 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 247 L C 1.968 178.854 176.870 0.026 0.000 1.083 247 L CA 0.396 55.259 54.840 0.038 0.000 0.790 247 L CB 0.088 42.170 42.059 0.038 0.000 0.942 247 L HN 0.010 nan 8.230 nan 0.000 0.452 248 V N 0.123 120.041 119.914 0.007 0.000 2.427 248 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 248 V C 2.631 178.721 176.094 -0.007 0.000 1.051 248 V CA 1.532 63.828 62.300 -0.008 0.000 1.048 248 V CB -0.423 31.385 31.823 -0.025 0.000 0.666 248 V HN 0.411 nan 8.190 nan 0.000 0.456 249 M N -0.442 119.156 119.600 -0.002 0.000 2.149 249 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 249 M C 2.320 178.628 176.300 0.014 0.000 1.064 249 M CA 1.819 57.117 55.300 -0.003 0.000 1.102 249 M CB -0.986 31.616 32.600 0.004 0.000 1.369 249 M HN 0.355 nan 8.290 nan 0.000 0.408 250 R N 0.140 120.660 120.500 0.035 0.000 2.119 250 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 250 R C 2.084 178.421 176.300 0.062 0.000 1.088 250 R CA 1.360 57.495 56.100 0.060 0.000 0.984 250 R CB -0.408 29.944 30.300 0.086 0.000 0.884 250 R HN 0.526 nan 8.270 nan 0.000 0.447 251 M N -0.888 118.738 119.600 0.044 0.000 2.541 251 M HA 0.125 4.605 4.480 -0.000 0.000 0.252 251 M C 1.572 177.876 176.300 0.007 0.000 1.125 251 M CA 1.182 56.503 55.300 0.035 0.000 1.091 251 M CB 0.012 32.629 32.600 0.028 0.000 1.420 251 M HN -0.029 nan 8.290 nan 0.000 0.486 252 L N 0.130 121.350 121.223 -0.006 0.000 2.095 252 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 252 L C 2.528 179.387 176.870 -0.018 0.000 1.080 252 L CA 0.813 55.635 54.840 -0.030 0.000 0.759 252 L CB -0.426 41.601 42.059 -0.052 0.000 0.914 252 L HN 0.516 nan 8.230 nan 0.000 0.439 253 C N -0.330 118.977 119.300 0.011 0.000 2.432 253 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 253 C C 3.106 178.133 174.990 0.061 0.000 1.249 253 C CA 0.823 59.873 59.018 0.052 0.000 1.725 253 C CB -1.012 26.772 27.740 0.075 0.000 2.028 253 C HN 0.623 nan 8.230 nan 0.000 0.477 254 A N 0.370 123.223 122.820 0.054 0.000 1.902 254 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 254 A C 1.976 179.550 177.584 -0.018 0.000 1.181 254 A CA 2.213 54.277 52.037 0.044 0.000 0.623 254 A CB -0.584 18.463 19.000 0.079 0.000 0.818 254 A HN 0.608 nan 8.150 nan 0.000 0.443 255 E N -0.007 120.180 120.200 -0.023 0.000 2.001 255 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 255 E C 1.784 178.337 176.600 -0.078 0.000 1.002 255 E CA 1.813 58.185 56.400 -0.047 0.000 0.819 255 E CB -0.801 28.873 29.700 -0.043 0.000 0.769 255 E HN 0.336 nan 8.360 nan 0.000 0.454 256 G N -0.911 107.842 108.800 -0.079 0.000 3.233 256 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.227 256 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.227 256 G C -0.342 174.478 174.900 -0.132 0.000 1.175 256 G CA 0.237 45.281 45.100 -0.093 0.000 0.781 256 G HN 0.311 nan 8.290 nan 0.000 0.542 257 N N -0.310 118.266 118.700 -0.207 0.000 2.726 257 N HA -0.137 4.603 4.740 -0.000 0.000 0.253 257 N C -0.405 175.063 175.510 -0.070 0.000 1.059 257 N CA 0.740 53.524 53.050 -0.443 0.000 0.701 257 N CB -1.354 36.774 38.487 -0.599 0.000 0.899 257 N HN 0.443 nan 8.380 nan 0.000 0.548 258 I N 0.223 120.874 120.570 0.134 0.000 2.354 258 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 258 I C 0.864 177.136 176.117 0.259 0.000 0.989 258 I CA -0.892 60.514 61.300 0.178 0.000 1.188 258 I CB 1.366 39.395 38.000 0.049 0.000 1.342 258 I HN 0.021 nan 8.210 nan 0.000 0.457 259 N N 4.532 123.329 118.700 0.162 0.000 2.411 259 N HA 0.038 4.778 4.740 -0.000 0.000 0.265 259 N C 0.921 176.423 175.510 -0.013 0.000 1.266 259 N CA 0.540 53.573 53.050 -0.027 0.000 0.889 259 N CB 1.259 39.710 38.487 -0.060 0.000 1.069 259 N HN 0.771 nan 8.380 nan 0.000 0.476 260 A N 3.907 126.701 122.820 -0.044 0.000 1.865 260 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 260 A C 1.921 179.499 177.584 -0.011 0.000 1.191 260 A CA 1.769 53.799 52.037 -0.013 0.000 0.623 260 A CB -0.829 18.162 19.000 -0.014 0.000 0.826 260 A HN 0.875 nan 8.150 nan 0.000 0.444 261 Q N -0.409 119.375 119.800 -0.027 0.000 2.170 261 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 261 Q C 2.111 178.110 176.000 -0.002 0.000 0.976 261 Q CA 1.462 57.257 55.803 -0.014 0.000 0.858 261 Q CB -0.227 28.497 28.738 -0.024 0.000 0.907 261 Q HN 0.762 nan 8.270 nan 0.000 0.433 262 N N 0.519 119.218 118.700 -0.002 0.000 2.104 262 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 262 N C 1.753 177.282 175.510 0.031 0.000 1.024 262 N CA 1.349 54.410 53.050 0.018 0.000 0.853 262 N CB -0.223 38.279 38.487 0.025 0.000 1.008 262 N HN 0.334 nan 8.380 nan 0.000 0.424 263 L N 0.487 121.722 121.223 0.021 0.000 2.044 263 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 263 L C 2.768 179.651 176.870 0.021 0.000 1.075 263 L CA 0.720 55.571 54.840 0.017 0.000 0.747 263 L CB -0.352 41.704 42.059 -0.005 0.000 0.903 263 L HN 0.130 nan 8.230 nan 0.000 0.435 264 R N -0.449 120.061 120.500 0.016 0.000 2.096 264 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 264 R C 1.868 178.181 176.300 0.022 0.000 1.139 264 R CA 2.017 58.128 56.100 0.017 0.000 0.952 264 R CB -0.528 29.780 30.300 0.014 0.000 0.854 264 R HN 0.330 nan 8.270 nan 0.000 0.436 265 T N -0.625 113.943 114.554 0.023 0.000 3.040 265 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 265 T C 0.702 175.424 174.700 0.035 0.000 1.058 265 T CA 0.300 62.414 62.100 0.024 0.000 0.988 265 T CB 0.651 69.530 68.868 0.018 0.000 0.993 265 T HN 0.477 nan 8.240 nan 0.000 0.519 266 G N 3.629 112.457 108.800 0.047 0.000 2.836 266 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.341 266 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.341 266 G C -0.167 174.775 174.900 0.070 0.000 0.161 266 G CA 0.532 45.675 45.100 0.073 0.000 1.230 266 G HN 0.579 nan 8.290 nan 0.000 0.445 267 K N -0.371 120.069 120.400 0.066 0.000 5.226 267 K HA -0.099 4.221 4.320 -0.000 0.000 0.572 267 K C -0.181 176.491 176.600 0.119 0.000 2.579 267 K CA 0.558 56.889 56.287 0.072 0.000 2.030 267 K CB -0.429 32.102 32.500 0.051 0.000 2.527 267 K HN 1.252 nan 8.250 nan 0.000 0.150 268 L N 0.487 121.782 121.223 0.121 0.000 5.624 268 L HA -0.053 4.287 4.340 -0.000 0.000 0.236 268 L C -0.663 176.301 176.870 0.158 0.000 1.198 268 L CA -0.415 54.535 54.840 0.183 0.000 0.773 268 L CB 0.865 43.139 42.059 0.359 0.000 1.477 268 L HN 0.784 nan 8.230 nan 0.000 0.253 269 T N 4.126 118.759 114.554 0.132 0.000 2.870 269 T HA 0.150 4.500 4.350 -0.000 0.000 0.300 269 T C -1.462 173.322 174.700 0.139 0.000 0.989 269 T CA -0.988 61.173 62.100 0.101 0.000 1.139 269 T CB 0.902 69.818 68.868 0.079 0.000 0.920 269 T HN 0.413 nan 8.240 nan 0.000 0.537 270 P HA -0.166 nan 4.420 nan 0.000 0.217 270 P C 0.942 178.326 177.300 0.140 0.000 1.148 270 P CA 1.262 64.403 63.100 0.068 0.000 0.834 270 P CB 0.386 32.085 31.700 -0.001 0.000 0.783 271 E N -1.562 118.707 120.200 0.116 0.000 2.415 271 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 271 E C 1.452 178.121 176.600 0.115 0.000 1.007 271 E CA -0.014 56.449 56.400 0.106 0.000 0.890 271 E CB -0.189 29.549 29.700 0.063 0.000 0.891 271 E HN -0.002 nan 8.360 nan 0.000 0.496 272 D N -0.484 119.995 120.400 0.132 0.000 2.317 272 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 272 D C 1.075 177.455 176.300 0.134 0.000 0.966 272 D CA 0.540 54.608 54.000 0.113 0.000 0.876 272 D CB 0.066 40.934 40.800 0.113 0.000 0.927 272 D HN 0.298 nan 8.370 nan 0.000 0.519 273 W N 0.794 122.099 121.300 0.009 0.000 2.481 273 W HA 0.076 4.736 4.660 0.000 0.000 0.293 273 W C 1.815 178.336 176.519 0.003 0.000 1.201 273 W CA 1.343 58.692 57.345 0.007 0.000 1.328 273 W CB -0.423 29.040 29.460 0.005 0.000 1.112 273 W HN 0.034 nan 8.180 nan 0.000 0.546 274 G N 0.734 109.696 108.800 0.270 0.000 2.471 274 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 274 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 274 G C 1.579 176.509 174.900 0.049 0.000 1.125 274 G CA 0.651 45.844 45.100 0.156 0.000 0.775 274 G HN 0.228 nan 8.290 nan 0.000 0.548 275 K N -0.604 119.813 120.400 0.029 0.000 2.217 275 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 275 K C 2.235 178.798 176.600 -0.063 0.000 1.051 275 K CA 0.419 56.698 56.287 -0.014 0.000 0.952 275 K CB -0.100 32.398 32.500 -0.003 0.000 0.736 275 K HN 0.290 nan 8.250 nan 0.000 0.453 276 L N 0.810 121.961 121.223 -0.120 0.000 2.109 276 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 276 L C 2.142 178.912 176.870 -0.168 0.000 1.086 276 L CA 2.019 56.738 54.840 -0.203 0.000 0.760 276 L CB -0.711 41.100 42.059 -0.414 0.000 0.910 276 L HN 0.247 nan 8.230 nan 0.000 0.437 277 T N -2.939 111.539 114.554 -0.127 0.000 2.867 277 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 277 T C 1.779 176.450 174.700 -0.048 0.000 1.057 277 T CA 1.660 63.719 62.100 -0.069 0.000 1.136 277 T CB -0.532 68.335 68.868 -0.002 0.000 0.874 277 T HN 0.416 nan 8.240 nan 0.000 0.466 278 M N 1.264 120.838 119.600 -0.042 0.000 2.200 278 M HA 0.263 4.743 4.480 -0.000 0.000 0.265 278 M C 2.949 179.220 176.300 -0.049 0.000 1.066 278 M CA 1.339 56.617 55.300 -0.037 0.000 1.127 278 M CB -0.651 31.931 32.600 -0.030 0.000 1.379 278 M HN 0.387 nan 8.290 nan 0.000 0.420 279 A N 1.020 123.802 122.820 -0.063 0.000 1.877 279 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 279 A C 2.240 179.784 177.584 -0.066 0.000 1.186 279 A CA 1.577 53.574 52.037 -0.066 0.000 0.620 279 A CB -0.604 18.350 19.000 -0.076 0.000 0.822 279 A HN 0.447 nan 8.150 nan 0.000 0.443 280 M N -0.708 118.848 119.600 -0.074 0.000 2.086 280 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 280 M C 2.377 178.644 176.300 -0.055 0.000 1.067 280 M CA 1.450 56.709 55.300 -0.069 0.000 1.116 280 M CB -0.705 31.849 32.600 -0.077 0.000 1.348 280 M HN 0.524 nan 8.290 nan 0.000 0.407 281 G N 0.315 109.087 108.800 -0.047 0.000 2.491 281 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 281 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 281 G C 1.615 176.491 174.900 -0.039 0.000 1.180 281 G CA 1.521 46.599 45.100 -0.037 0.000 0.774 281 G HN 0.574 nan 8.290 nan 0.000 0.562 282 S N -0.055 115.620 115.700 -0.042 0.000 2.428 282 S HA 0.081 4.551 4.470 -0.000 0.000 0.230 282 S C 2.140 176.712 174.600 -0.048 0.000 1.014 282 S CA 1.029 59.203 58.200 -0.042 0.000 0.957 282 S CB -0.159 63.016 63.200 -0.042 0.000 0.784 282 S HN 0.133 nan 8.310 nan 0.000 0.499 283 L N 1.662 122.853 121.223 -0.053 0.000 2.418 283 L HA 0.308 4.648 4.340 -0.000 0.000 0.218 283 L C 2.213 179.043 176.870 -0.068 0.000 1.125 283 L CA 0.790 55.595 54.840 -0.059 0.000 0.835 283 L CB -0.553 41.470 42.059 -0.059 0.000 0.953 283 L HN 0.244 nan 8.230 nan 0.000 0.454 284 S N -0.172 115.490 115.700 -0.062 0.000 2.406 284 S HA -0.054 4.416 4.470 -0.000 0.000 0.228 284 S C 1.536 176.095 174.600 -0.068 0.000 1.020 284 S CA 0.888 59.048 58.200 -0.067 0.000 0.965 284 S CB -0.280 62.888 63.200 -0.053 0.000 0.798 284 S HN 0.522 nan 8.310 nan 0.000 0.488 285 N N 1.991 120.658 118.700 -0.056 0.000 2.457 285 N HA 0.145 4.885 4.740 -0.000 0.000 0.180 285 N C 0.497 175.973 175.510 -0.055 0.000 1.050 285 N CA 0.349 53.370 53.050 -0.048 0.000 0.906 285 N CB -0.393 38.072 38.487 -0.037 0.000 0.968 285 N HN 0.361 nan 8.380 nan 0.000 0.445 286 A N 0.309 123.088 122.820 -0.068 0.000 2.407 286 A HA 0.522 4.842 4.320 -0.000 0.000 0.248 286 A C 1.003 178.520 177.584 -0.111 0.000 1.082 286 A CA -0.042 51.952 52.037 -0.072 0.000 0.785 286 A CB 0.106 19.064 19.000 -0.070 0.000 1.020 286 A HN 0.202 nan 8.150 nan 0.000 0.489 287 G N 1.687 110.439 108.800 -0.080 0.000 3.343 287 G HA2 0.481 4.441 3.960 -0.000 0.000 0.279 287 G HA3 0.481 4.441 3.960 -0.000 0.000 0.279 287 G C -0.281 174.528 174.900 -0.153 0.000 0.919 287 G CA -0.233 44.804 45.100 -0.106 0.000 1.812 287 G HN 0.600 nan 8.290 nan 0.000 0.584 288 I N 1.379 121.755 120.570 -0.323 0.000 2.330 288 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 288 I C -0.884 174.983 176.117 -0.417 0.000 1.001 288 I CA -0.886 60.274 61.300 -0.232 0.000 1.193 288 I CB 1.265 39.182 38.000 -0.137 0.000 1.345 288 I HN 0.235 nan 8.210 nan 0.000 0.461 289 Y N 6.870 127.124 120.300 -0.077 0.000 2.334 289 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 289 Y C -0.017 175.784 175.900 -0.164 0.000 0.960 289 Y CA -0.633 57.402 58.100 -0.107 0.000 1.164 289 Y CB 1.209 39.604 38.460 -0.108 0.000 1.155 289 Y HN 0.345 nan 8.280 nan 0.000 0.478 290 I N 3.156 123.698 120.570 -0.047 0.000 2.474 290 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 290 I C -0.881 175.154 176.117 -0.136 0.000 1.005 290 I CA -0.718 60.514 61.300 -0.112 0.000 1.113 290 I CB 1.797 39.754 38.000 -0.070 0.000 1.289 290 I HN 0.477 nan 8.210 nan 0.000 0.436 291 D N 5.242 125.506 120.400 -0.228 0.000 2.462 291 D HA 0.168 4.808 4.640 -0.000 0.000 0.245 291 D C -0.573 175.703 176.300 -0.040 0.000 1.122 291 D CA -0.490 53.417 54.000 -0.155 0.000 0.864 291 D CB 1.059 41.692 40.800 -0.278 0.000 1.098 291 D HN 0.516 nan 8.370 nan 0.000 0.541 292 D N 2.119 122.517 120.400 -0.003 0.000 2.894 292 D HA 0.047 4.687 4.640 -0.000 0.000 0.248 292 D C -0.411 175.912 176.300 0.038 0.000 1.291 292 D CA -0.392 53.624 54.000 0.025 0.000 0.840 292 D CB -0.393 40.416 40.800 0.016 0.000 1.044 292 D HN 0.051 nan 8.370 nan 0.000 0.484 293 T N 2.978 117.568 114.554 0.060 0.000 2.769 293 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 293 T C -1.222 173.503 174.700 0.042 0.000 0.931 293 T CA -0.965 61.167 62.100 0.054 0.000 1.139 293 T CB 1.560 70.473 68.868 0.073 0.000 0.881 293 T HN 0.060 nan 8.240 nan 0.000 0.532 294 P HA -0.153 nan 4.420 nan 0.000 0.219 294 P C 0.409 177.701 177.300 -0.014 0.000 1.161 294 P CA 1.336 64.439 63.100 0.006 0.000 0.909 294 P CB 0.085 31.788 31.700 0.005 0.000 0.793 295 S N -2.044 113.649 115.700 -0.012 0.000 2.413 295 S HA 0.453 4.923 4.470 -0.000 0.000 0.170 295 S C -0.025 174.560 174.600 -0.025 0.000 1.294 295 S CA -0.918 57.263 58.200 -0.032 0.000 1.201 295 S CB -0.783 62.394 63.200 -0.039 0.000 1.328 295 S HN -0.033 nan 8.310 nan 0.000 0.418 296 I N 2.011 122.568 120.570 -0.021 0.000 2.945 296 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 296 I C 0.948 177.033 176.117 -0.053 0.000 1.093 296 I CA -0.965 60.322 61.300 -0.022 0.000 1.336 296 I CB 0.450 38.447 38.000 -0.004 0.000 1.435 296 I HN 0.395 nan 8.210 nan 0.000 0.593 297 R N 1.984 122.454 120.500 -0.050 0.000 2.607 297 R HA 0.374 4.714 4.340 -0.000 0.000 0.261 297 R C 0.789 177.034 176.300 -0.092 0.000 1.051 297 R CA -0.867 55.196 56.100 -0.061 0.000 1.110 297 R CB 0.801 31.076 30.300 -0.042 0.000 1.158 297 R HN 0.402 nan 8.270 nan 0.000 0.543 298 V N 0.527 120.384 119.914 -0.095 0.000 2.626 298 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 298 V C 2.355 178.388 176.094 -0.102 0.000 1.067 298 V CA 2.160 64.386 62.300 -0.123 0.000 1.081 298 V CB -0.744 31.018 31.823 -0.102 0.000 0.686 298 V HN 0.949 nan 8.190 nan 0.000 0.468 299 S N 0.447 116.107 115.700 -0.067 0.000 2.382 299 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 299 S C 1.619 176.197 174.600 -0.037 0.000 1.027 299 S CA 1.546 59.718 58.200 -0.046 0.000 0.991 299 S CB -0.501 62.679 63.200 -0.032 0.000 0.823 299 S HN 0.576 nan 8.310 nan 0.000 0.469 300 D N 1.902 122.281 120.400 -0.034 0.000 2.117 300 D HA 0.049 4.689 4.640 -0.000 0.000 0.198 300 D C 2.000 178.306 176.300 0.011 0.000 0.982 300 D CA 1.029 55.028 54.000 -0.002 0.000 0.828 300 D CB -0.433 40.374 40.800 0.012 0.000 0.967 300 D HN 0.430 nan 8.370 nan 0.000 0.464 301 I N 0.829 121.346 120.570 -0.089 0.000 2.127 301 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 301 I C 2.660 178.738 176.117 -0.064 0.000 1.075 301 I CA 1.178 62.339 61.300 -0.232 0.000 1.334 301 I CB -0.172 37.447 38.000 -0.635 0.000 1.040 301 I HN -0.082 nan 8.210 nan 0.000 0.405 302 R N 0.496 120.948 120.500 -0.080 0.000 2.083 302 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 302 R C 2.422 178.724 176.300 0.004 0.000 1.137 302 R CA 1.736 57.815 56.100 -0.035 0.000 0.951 302 R CB -0.489 29.784 30.300 -0.045 0.000 0.851 302 R HN 0.417 nan 8.270 nan 0.000 0.434 303 A N 1.159 123.984 122.820 0.007 0.000 1.933 303 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 303 A C 1.928 179.530 177.584 0.030 0.000 1.175 303 A CA 1.407 53.452 52.037 0.014 0.000 0.628 303 A CB -0.236 18.770 19.000 0.010 0.000 0.814 303 A HN 0.223 nan 8.150 nan 0.000 0.444 304 K N -0.837 119.604 120.400 0.069 0.000 2.025 304 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 304 K C 2.064 178.701 176.600 0.061 0.000 1.049 304 K CA 1.443 57.779 56.287 0.080 0.000 0.933 304 K CB -0.417 32.177 32.500 0.157 0.000 0.714 304 K HN 0.563 nan 8.250 nan 0.000 0.438 305 C N 0.513 119.881 119.300 0.113 0.000 2.425 305 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 305 C C 2.610 177.607 174.990 0.012 0.000 1.280 305 C CA 0.352 59.415 59.018 0.075 0.000 1.744 305 C CB -0.761 27.050 27.740 0.118 0.000 1.989 305 C HN 0.450 nan 8.230 nan 0.000 0.491 306 R N 0.752 121.259 120.500 0.011 0.000 2.080 306 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 306 R C 2.514 178.803 176.300 -0.019 0.000 1.137 306 R CA 1.595 57.692 56.100 -0.005 0.000 0.943 306 R CB -0.199 30.099 30.300 -0.003 0.000 0.846 306 R HN 0.541 nan 8.270 nan 0.000 0.431 307 R N 0.034 120.521 120.500 -0.021 0.000 2.081 307 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 307 R C 2.334 178.596 176.300 -0.064 0.000 1.131 307 R CA 1.183 57.263 56.100 -0.035 0.000 0.960 307 R CB -0.458 29.825 30.300 -0.028 0.000 0.856 307 R HN 0.177 nan 8.270 nan 0.000 0.436 308 L N 1.722 122.890 121.223 -0.092 0.000 2.017 308 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 308 L C 2.241 179.027 176.870 -0.140 0.000 1.073 308 L CA 1.865 56.602 54.840 -0.172 0.000 0.745 308 L CB -0.410 41.503 42.059 -0.244 0.000 0.894 308 L HN -0.005 nan 8.230 nan 0.000 0.432 309 K N -0.813 119.536 120.400 -0.086 0.000 2.097 309 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 309 K C 1.859 178.431 176.600 -0.046 0.000 1.049 309 K CA 1.877 58.129 56.287 -0.058 0.000 0.933 309 K CB -0.051 32.430 32.500 -0.031 0.000 0.717 309 K HN 0.535 nan 8.250 nan 0.000 0.442 310 Q N -0.663 119.112 119.800 -0.042 0.000 2.403 310 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 310 Q C 1.188 177.169 176.000 -0.033 0.000 0.932 310 Q CA 0.367 56.151 55.803 -0.030 0.000 0.945 310 Q CB 0.694 29.418 28.738 -0.023 0.000 1.045 310 Q HN 0.371 nan 8.270 nan 0.000 0.511 311 E N -0.859 119.312 120.200 -0.050 0.000 2.306 311 E HA 0.080 4.430 4.350 -0.000 0.000 0.201 311 E C 0.994 177.566 176.600 -0.046 0.000 0.874 311 E CA 0.545 56.917 56.400 -0.047 0.000 0.972 311 E CB 0.561 30.224 29.700 -0.060 0.000 0.957 311 E HN 0.075 nan 8.360 nan 0.000 0.492 312 S N -0.889 114.768 115.700 -0.071 0.000 2.653 312 S HA 0.379 4.849 4.470 -0.000 0.000 0.259 312 S C 0.057 174.637 174.600 -0.032 0.000 1.076 312 S CA 0.173 58.345 58.200 -0.047 0.000 1.051 312 S CB 1.943 65.100 63.200 -0.071 0.000 0.994 312 S HN 0.464 nan 8.310 nan 0.000 0.552 313 G N 1.487 110.255 108.800 -0.053 0.000 2.911 313 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.686 313 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.686 313 G C -1.296 173.583 174.900 -0.035 0.000 1.136 313 G CA -0.780 44.303 45.100 -0.030 0.000 0.764 313 G HN 0.351 nan 8.290 nan 0.000 0.626 314 L N 2.151 123.360 121.223 -0.024 0.000 2.381 314 L HA 0.827 5.167 4.340 -0.000 0.000 0.268 314 L C 1.156 178.033 176.870 0.013 0.000 0.997 314 L CA 0.035 54.868 54.840 -0.012 0.000 0.818 314 L CB 1.942 43.987 42.059 -0.024 0.000 1.310 314 L HN 1.018 nan 8.230 nan 0.000 0.416 315 G N 4.039 112.857 108.800 0.029 0.000 2.780 315 G HA2 0.286 4.246 3.960 -0.000 0.000 0.198 315 G HA3 0.286 4.246 3.960 -0.000 0.000 0.198 315 G C 0.118 175.045 174.900 0.045 0.000 1.067 315 G CA -0.065 45.057 45.100 0.035 0.000 0.765 315 G HN 0.384 nan 8.290 nan 0.000 0.581 316 M N 0.468 120.100 119.600 0.053 0.000 2.531 316 M HA 0.530 5.010 4.480 -0.000 0.000 0.286 316 M C -1.843 174.501 176.300 0.073 0.000 1.232 316 M CA -0.514 54.822 55.300 0.060 0.000 0.877 316 M CB 3.206 35.845 32.600 0.065 0.000 1.726 316 M HN -0.132 nan 8.290 nan 0.000 0.463 317 I N 2.095 122.711 120.570 0.077 0.000 2.447 317 I HA 0.498 4.668 4.170 -0.000 0.000 0.287 317 I C -1.037 175.148 176.117 0.113 0.000 1.023 317 I CA -0.877 60.502 61.300 0.131 0.000 1.083 317 I CB 2.076 40.161 38.000 0.140 0.000 1.245 317 I HN 0.256 nan 8.210 nan 0.000 0.434 318 V N 7.397 127.405 119.914 0.158 0.000 2.487 318 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 318 V C -0.189 176.032 176.094 0.213 0.000 1.028 318 V CA -0.448 61.929 62.300 0.129 0.000 0.860 318 V CB 2.107 33.985 31.823 0.093 0.000 0.991 318 V HN 0.475 nan 8.190 nan 0.000 0.427 319 I N 3.238 123.900 120.570 0.152 0.000 2.382 319 I HA 0.330 4.500 4.170 -0.000 0.000 0.286 319 I C -0.445 175.749 176.117 0.128 0.000 1.002 319 I CA -0.488 60.904 61.300 0.153 0.000 1.135 319 I CB 1.751 39.766 38.000 0.025 0.000 1.288 319 I HN 0.496 nan 8.210 nan 0.000 0.448 320 D N 8.166 128.655 120.400 0.148 0.000 2.367 320 D HA 0.065 4.705 4.640 -0.000 0.000 0.255 320 D C -0.406 175.984 176.300 0.150 0.000 1.300 320 D CA 0.447 54.548 54.000 0.170 0.000 0.959 320 D CB -0.131 40.770 40.800 0.170 0.000 1.064 320 D HN 0.355 nan 8.370 nan 0.000 0.509 321 Y N 0.960 121.292 120.300 0.054 0.000 2.542 321 Y HA -0.310 4.240 4.550 -0.000 0.000 0.040 321 Y C 0.294 176.206 175.900 0.020 0.000 1.731 321 Y CA 0.016 58.138 58.100 0.036 0.000 1.392 321 Y CB -1.029 37.454 38.460 0.039 0.000 2.039 321 Y HN 0.401 nan 8.280 nan 0.000 0.260 322 L N 2.767 124.056 121.223 0.110 0.000 2.141 322 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 322 L C 2.110 178.972 176.870 -0.012 0.000 1.094 322 L CA 1.652 56.502 54.840 0.017 0.000 0.763 322 L CB -0.241 41.844 42.059 0.044 0.000 0.908 322 L HN 0.894 nan 8.230 nan 0.000 0.437 323 Q N -0.223 119.624 119.800 0.078 0.000 2.500 323 Q HA -0.118 4.222 4.340 -0.000 0.000 0.213 323 Q C 1.954 177.916 176.000 -0.064 0.000 0.974 323 Q CA 0.993 56.838 55.803 0.070 0.000 0.918 323 Q CB -0.170 28.705 28.738 0.228 0.000 0.980 323 Q HN 0.571 nan 8.270 nan 0.000 0.505 324 L N 0.098 121.160 121.223 -0.269 0.000 2.416 324 L HA 0.180 4.520 4.340 -0.000 0.000 0.216 324 L C 0.779 177.548 176.870 -0.168 0.000 1.098 324 L CA -0.163 54.503 54.840 -0.290 0.000 0.840 324 L CB 0.149 41.890 42.059 -0.530 0.000 0.981 324 L HN 0.086 nan 8.230 nan 0.000 0.462 325 I N 1.583 122.067 120.570 -0.143 0.000 2.598 325 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 325 I C 0.622 176.694 176.117 -0.074 0.000 1.140 325 I CA 0.165 61.402 61.300 -0.105 0.000 1.420 325 I CB 0.436 38.373 38.000 -0.105 0.000 1.387 325 I HN 0.275 nan 8.210 nan 0.000 0.553 326 Q N 5.702 125.465 119.800 -0.062 0.000 2.227 326 Q HA 0.596 4.936 4.340 -0.000 0.000 0.245 326 Q C 0.257 176.233 176.000 -0.040 0.000 0.926 326 Q CA -0.848 54.929 55.803 -0.044 0.000 0.895 326 Q CB 1.389 30.106 28.738 -0.034 0.000 1.230 326 Q HN 0.690 nan 8.270 nan 0.000 0.450 327 G N 0.552 109.333 108.800 -0.031 0.000 2.611 327 G HA2 0.130 4.090 3.960 -0.000 0.000 0.273 327 G HA3 0.130 4.090 3.960 -0.000 0.000 0.273 327 G C 0.619 175.503 174.900 -0.027 0.000 1.305 327 G CA -0.254 44.829 45.100 -0.029 0.000 1.010 327 G HN 0.852 nan 8.290 nan 0.000 0.509 328 S N -1.092 114.594 115.700 -0.024 0.000 2.555 328 S HA 0.120 4.590 4.470 -0.000 0.000 0.230 328 S C 1.540 176.130 174.600 -0.017 0.000 0.978 328 S CA 0.600 58.787 58.200 -0.022 0.000 0.934 328 S CB -0.211 62.976 63.200 -0.021 0.000 0.766 328 S HN 0.859 nan 8.310 nan 0.000 0.533 329 G N 1.492 110.282 108.800 -0.016 0.000 2.873 329 G HA2 0.550 4.510 3.960 -0.000 0.000 0.170 329 G HA3 0.550 4.510 3.960 -0.000 0.000 0.170 329 G C 0.151 175.044 174.900 -0.012 0.000 1.608 329 G CA -0.561 44.532 45.100 -0.012 0.000 1.084 329 G HN 0.267 nan 8.290 nan 0.000 0.563 336 Q N -0.461 119.341 119.800 0.003 0.000 2.387 336 Q HA 0.195 4.535 4.340 -0.000 0.000 0.212 336 Q C 1.246 177.247 176.000 0.001 0.000 0.925 336 Q CA 0.878 56.684 55.803 0.004 0.000 0.901 336 Q CB 0.395 29.136 28.738 0.005 0.000 1.020 336 Q HN 0.324 nan 8.270 nan 0.000 0.545 337 Q N 0.961 120.760 119.800 -0.001 0.000 2.123 337 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 337 Q C 1.754 177.750 176.000 -0.006 0.000 0.966 337 Q CA 1.065 56.866 55.803 -0.004 0.000 0.845 337 Q CB 0.051 28.787 28.738 -0.004 0.000 0.907 337 Q HN 0.322 nan 8.270 nan 0.000 0.439 338 E N 0.520 120.716 120.200 -0.007 0.000 2.085 338 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 338 E C 1.967 178.560 176.600 -0.012 0.000 0.994 338 E CA 1.119 57.513 56.400 -0.010 0.000 0.801 338 E CB 0.050 29.744 29.700 -0.010 0.000 0.743 338 E HN 0.165 nan 8.360 nan 0.000 0.453 339 V N -0.150 119.760 119.914 -0.007 0.000 2.548 339 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 339 V C 1.976 178.066 176.094 -0.007 0.000 1.055 339 V CA 1.989 64.286 62.300 -0.005 0.000 1.065 339 V CB -0.102 31.725 31.823 0.006 0.000 0.681 339 V HN 0.266 nan 8.190 nan 0.000 0.462 340 S N -0.077 115.619 115.700 -0.006 0.000 2.368 340 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 340 S C 1.737 176.329 174.600 -0.013 0.000 1.029 340 S CA 1.795 59.991 58.200 -0.007 0.000 0.988 340 S CB -0.256 62.941 63.200 -0.005 0.000 0.838 340 S HN 0.750 nan 8.310 nan 0.000 0.462 341 E N 0.769 120.959 120.200 -0.015 0.000 2.110 341 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 341 E C 1.960 178.544 176.600 -0.028 0.000 0.988 341 E CA 0.966 57.354 56.400 -0.020 0.000 0.804 341 E CB -0.268 29.420 29.700 -0.020 0.000 0.745 341 E HN 0.477 nan 8.360 nan 0.000 0.458 342 I N 0.689 121.240 120.570 -0.030 0.000 2.179 342 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 342 I C 2.700 178.792 176.117 -0.042 0.000 1.088 342 I CA 0.836 62.111 61.300 -0.042 0.000 1.357 342 I CB -0.316 37.657 38.000 -0.044 0.000 1.051 342 I HN 0.080 nan 8.210 nan 0.000 0.409 343 S N 0.797 116.479 115.700 -0.030 0.000 2.353 343 S HA -0.273 4.197 4.470 -0.000 0.000 0.222 343 S C 2.279 176.861 174.600 -0.030 0.000 1.035 343 S CA 1.680 59.864 58.200 -0.028 0.000 1.025 343 S CB -0.297 62.893 63.200 -0.017 0.000 0.902 343 S HN 0.295 nan 8.310 nan 0.000 0.440 344 R N 0.096 120.581 120.500 -0.025 0.000 2.105 344 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 344 R C 2.648 178.930 176.300 -0.029 0.000 1.135 344 R CA 1.601 57.687 56.100 -0.024 0.000 0.967 344 R CB -0.585 29.703 30.300 -0.020 0.000 0.861 344 R HN 0.484 nan 8.270 nan 0.000 0.442 345 S N 0.037 115.715 115.700 -0.036 0.000 2.387 345 S HA 0.003 4.473 4.470 -0.000 0.000 0.226 345 S C 1.865 176.435 174.600 -0.050 0.000 1.026 345 S CA 0.640 58.814 58.200 -0.042 0.000 0.972 345 S CB -0.041 63.130 63.200 -0.049 0.000 0.814 345 S HN 0.308 nan 8.310 nan 0.000 0.477 346 L N 0.987 122.177 121.223 -0.056 0.000 2.083 346 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 346 L C 2.603 179.444 176.870 -0.048 0.000 1.083 346 L CA 1.384 56.186 54.840 -0.063 0.000 0.752 346 L CB -0.454 41.565 42.059 -0.067 0.000 0.899 346 L HN 0.273 nan 8.230 nan 0.000 0.433 347 K N 0.893 121.270 120.400 -0.039 0.000 2.057 347 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 347 K C 2.007 178.591 176.600 -0.026 0.000 1.050 347 K CA 1.591 57.859 56.287 -0.031 0.000 0.935 347 K CB -0.329 32.155 32.500 -0.026 0.000 0.715 347 K HN 0.186 nan 8.250 nan 0.000 0.439 348 A N 0.677 123.481 122.820 -0.027 0.000 1.933 348 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 348 A C 2.088 179.658 177.584 -0.024 0.000 1.175 348 A CA 1.549 53.572 52.037 -0.024 0.000 0.628 348 A CB -0.700 18.285 19.000 -0.024 0.000 0.814 348 A HN 0.389 nan 8.150 nan 0.000 0.444 349 L N -0.204 121.000 121.223 -0.032 0.000 2.046 349 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 349 L C 2.580 179.438 176.870 -0.020 0.000 1.077 349 L CA 2.218 57.040 54.840 -0.031 0.000 0.747 349 L CB -0.853 41.177 42.059 -0.049 0.000 0.896 349 L HN 0.319 nan 8.230 nan 0.000 0.432 350 A N -0.295 122.512 122.820 -0.022 0.000 1.877 350 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 350 A C 2.446 180.025 177.584 -0.008 0.000 1.186 350 A CA 1.782 53.811 52.037 -0.014 0.000 0.620 350 A CB -0.558 18.431 19.000 -0.019 0.000 0.822 350 A HN 0.506 nan 8.150 nan 0.000 0.443 351 R N -0.736 119.758 120.500 -0.010 0.000 2.081 351 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 351 R C 2.361 178.658 176.300 -0.006 0.000 1.131 351 R CA 1.503 57.599 56.100 -0.007 0.000 0.960 351 R CB -0.346 29.949 30.300 -0.008 0.000 0.856 351 R HN 0.797 nan 8.270 nan 0.000 0.436 352 E N 0.661 120.856 120.200 -0.008 0.000 2.023 352 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 352 E C 1.245 177.842 176.600 -0.005 0.000 1.003 352 E CA 1.219 57.614 56.400 -0.008 0.000 0.809 352 E CB 0.099 29.792 29.700 -0.011 0.000 0.755 352 E HN 0.101 nan 8.360 nan 0.000 0.449 353 L N 1.402 122.623 121.223 -0.003 0.000 2.591 353 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 353 L C -0.090 176.782 176.870 0.003 0.000 1.133 353 L CA 0.719 55.559 54.840 -0.000 0.000 0.880 353 L CB -0.415 41.646 42.059 0.003 0.000 1.033 353 L HN 0.122 nan 8.230 nan 0.000 0.450 354 E N -0.785 119.417 120.200 0.003 0.000 2.183 354 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 354 E C -0.580 176.027 176.600 0.012 0.000 1.364 354 E CA 0.012 56.416 56.400 0.007 0.000 0.700 354 E CB -1.267 28.436 29.700 0.006 0.000 1.106 354 E HN 0.127 nan 8.360 nan 0.000 0.347 355 V N 0.873 120.796 119.914 0.013 0.000 2.932 355 V HA 0.383 4.503 4.120 -0.000 0.000 0.307 355 V C -2.149 173.956 176.094 0.018 0.000 1.147 355 V CA -1.800 60.512 62.300 0.021 0.000 0.951 355 V CB 2.506 34.342 31.823 0.022 0.000 1.031 355 V HN 0.069 nan 8.190 nan 0.000 0.426 356 P HA 0.187 nan 4.420 nan 0.000 0.271 356 P C -0.864 176.426 177.300 -0.016 0.000 1.220 356 P CA 0.114 63.219 63.100 0.009 0.000 0.768 356 P CB 1.106 32.837 31.700 0.052 0.000 0.848 357 V N 6.080 125.966 119.914 -0.046 0.000 2.357 357 V HA 0.307 4.427 4.120 -0.000 0.000 0.284 357 V C 0.616 176.654 176.094 -0.094 0.000 1.018 357 V CA -0.522 61.751 62.300 -0.045 0.000 0.841 357 V CB 1.141 32.941 31.823 -0.038 0.000 0.991 357 V HN 0.397 nan 8.190 nan 0.000 0.437 358 I N 4.810 125.330 120.570 -0.084 0.000 2.306 358 I HA 0.579 4.749 4.170 -0.000 0.000 0.288 358 I C 0.482 176.577 176.117 -0.036 0.000 1.036 358 I CA -0.219 61.011 61.300 -0.116 0.000 1.221 358 I CB 1.276 39.192 38.000 -0.141 0.000 1.385 358 I HN 0.649 nan 8.210 nan 0.000 0.472 359 A N 8.076 130.873 122.820 -0.040 0.000 2.258 359 A HA 0.669 4.989 4.320 -0.000 0.000 0.316 359 A C -0.304 177.298 177.584 0.029 0.000 1.279 359 A CA -0.520 51.517 52.037 -0.000 0.000 0.876 359 A CB 0.516 19.505 19.000 -0.019 0.000 1.170 359 A HN 0.690 nan 8.150 nan 0.000 0.520 360 L N 1.912 123.184 121.223 0.082 0.000 2.439 360 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 360 L C 0.875 177.829 176.870 0.140 0.000 1.179 360 L CA 0.079 54.989 54.840 0.117 0.000 0.828 360 L CB 1.307 43.467 42.059 0.168 0.000 1.106 360 L HN 0.704 nan 8.230 nan 0.000 0.467 361 S N 1.632 117.399 115.700 0.112 0.000 2.595 361 S HA 0.431 4.901 4.470 -0.000 0.000 0.281 361 S C -1.061 173.579 174.600 0.067 0.000 1.117 361 S CA -0.677 57.593 58.200 0.117 0.000 0.873 361 S CB 2.020 65.273 63.200 0.090 0.000 1.108 361 S HN 0.623 nan 8.310 nan 0.000 0.477 362 Q N 2.110 121.936 119.800 0.044 0.000 2.309 362 Q HA 0.631 4.971 4.340 -0.000 0.000 0.264 362 Q C -1.239 174.768 176.000 0.011 0.000 1.008 362 Q CA -0.667 55.113 55.803 -0.038 0.000 0.853 362 Q CB 1.310 29.949 28.738 -0.166 0.000 1.314 362 Q HN 0.702 nan 8.270 nan 0.000 0.448 363 L N 1.993 123.216 121.223 -0.000 0.000 2.375 363 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 363 L C 0.361 177.218 176.870 -0.021 0.000 1.107 363 L CA -0.548 54.291 54.840 -0.001 0.000 0.806 363 L CB 1.400 43.443 42.059 -0.026 0.000 1.146 363 L HN 0.752 nan 8.230 nan 0.000 0.447 364 S N 1.468 117.155 115.700 -0.021 0.000 2.600 364 S HA 0.179 4.649 4.470 -0.000 0.000 0.265 364 S C 0.615 175.195 174.600 -0.034 0.000 1.325 364 S CA -0.581 57.606 58.200 -0.022 0.000 1.002 364 S CB 0.562 63.752 63.200 -0.018 0.000 0.921 364 S HN 0.579 nan 8.310 nan 0.000 0.554 365 R N 0.749 121.232 120.500 -0.028 0.000 2.535 365 R HA 0.148 4.488 4.340 -0.000 0.000 0.233 365 R C 1.169 177.450 176.300 -0.031 0.000 1.202 365 R CA 0.156 56.239 56.100 -0.029 0.000 1.205 365 R CB -0.519 29.768 30.300 -0.023 0.000 1.153 365 R HN 0.602 nan 8.270 nan 0.000 0.512 366 S N -0.313 115.363 115.700 -0.040 0.000 2.425 366 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 366 S C 1.985 176.552 174.600 -0.056 0.000 1.024 366 S CA 0.563 58.735 58.200 -0.046 0.000 0.951 366 S CB 0.185 63.353 63.200 -0.053 0.000 0.796 366 S HN 0.133 nan 8.310 nan 0.000 0.498 367 V N 2.349 122.223 119.914 -0.067 0.000 2.287 367 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 367 V C 2.215 178.291 176.094 -0.030 0.000 1.053 367 V CA 1.770 64.028 62.300 -0.070 0.000 1.027 367 V CB -0.783 31.001 31.823 -0.065 0.000 0.646 367 V HN 0.497 nan 8.190 nan 0.000 0.447 368 E N -0.158 120.033 120.200 -0.015 0.000 2.204 368 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 368 E C 2.357 178.952 176.600 -0.009 0.000 0.989 368 E CA 0.962 57.361 56.400 -0.001 0.000 0.824 368 E CB -0.139 29.558 29.700 -0.004 0.000 0.756 368 E HN 0.619 nan 8.360 nan 0.000 0.477 369 Q N 0.588 120.376 119.800 -0.020 0.000 2.123 369 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 369 Q C 1.173 177.158 176.000 -0.024 0.000 0.966 369 Q CA 0.705 56.495 55.803 -0.021 0.000 0.845 369 Q CB -0.229 28.494 28.738 -0.024 0.000 0.907 369 Q HN 0.194 nan 8.270 nan 0.000 0.439 375 P HA 0.180 nan 4.420 nan 0.000 0.272 375 P C -0.607 176.304 177.300 -0.649 0.000 1.223 375 P CA -0.082 62.701 63.100 -0.528 0.000 0.784 375 P CB 0.840 32.157 31.700 -0.639 0.000 0.923 376 M N -0.130 119.057 119.600 -0.688 0.000 2.948 376 M HA 0.417 4.897 4.480 -0.000 0.000 0.278 376 M C 0.731 176.864 176.300 -0.279 0.000 1.293 376 M CA -1.039 54.022 55.300 -0.400 0.000 0.777 376 M CB 0.862 33.362 32.600 -0.166 0.000 1.713 376 M HN -0.130 nan 8.290 nan 0.000 0.444 377 M N 0.911 120.563 119.600 0.087 0.000 2.213 377 M HA -0.075 4.404 4.480 -0.000 0.000 0.263 377 M C 2.158 178.508 176.300 0.083 0.000 1.062 377 M CA 2.337 57.758 55.300 0.201 0.000 1.105 377 M CB -1.472 31.221 32.600 0.155 0.000 1.385 377 M HN 0.990 nan 8.290 nan 0.000 0.417 378 S N -0.210 115.492 115.700 0.003 0.000 2.442 378 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 378 S C 1.274 175.858 174.600 -0.026 0.000 1.007 378 S CA 1.101 59.295 58.200 -0.011 0.000 0.965 378 S CB -0.448 62.735 63.200 -0.027 0.000 0.773 378 S HN 0.389 nan 8.310 nan 0.000 0.504 379 D N 2.128 122.486 120.400 -0.069 0.000 2.269 379 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 379 D C 1.740 178.036 176.300 -0.006 0.000 0.963 379 D CA 1.142 55.094 54.000 -0.079 0.000 0.864 379 D CB -0.174 40.509 40.800 -0.194 0.000 0.936 379 D HN 0.789 nan 8.370 nan 0.000 0.505 380 I N -2.718 117.888 120.570 0.059 0.000 4.057 380 I HA 0.298 4.468 4.170 -0.000 0.000 0.334 380 I C 1.926 178.082 176.117 0.064 0.000 1.308 380 I CA -0.247 61.109 61.300 0.093 0.000 1.125 380 I CB 0.394 38.498 38.000 0.174 0.000 1.034 380 I HN -0.281 nan 8.210 nan 0.000 0.401 381 R N 2.089 122.618 120.500 0.049 0.000 2.153 381 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 381 R C 1.838 178.150 176.300 0.020 0.000 1.072 381 R CA 1.203 57.323 56.100 0.033 0.000 0.990 381 R CB -0.253 30.064 30.300 0.028 0.000 0.889 381 R HN 0.356 nan 8.270 nan 0.000 0.452 382 E N -0.505 119.703 120.200 0.014 0.000 2.478 382 E HA 0.033 4.383 4.350 -0.000 0.000 0.198 382 E C 0.158 176.766 176.600 0.013 0.000 1.046 382 E CA 0.555 56.960 56.400 0.008 0.000 0.870 382 E CB 0.307 30.007 29.700 0.000 0.000 0.818 382 E HN 0.101 nan 8.360 nan 0.000 0.527 383 S N 0.266 115.979 115.700 0.022 0.000 2.843 383 S HA 0.306 4.776 4.470 -0.000 0.000 0.249 383 S C 0.653 175.270 174.600 0.028 0.000 1.047 383 S CA -0.124 58.091 58.200 0.026 0.000 1.042 383 S CB 1.099 64.319 63.200 0.034 0.000 0.936 383 S HN 0.284 nan 8.310 nan 0.000 0.531 384 G N 1.517 110.332 108.800 0.024 0.000 2.479 384 G HA2 0.232 4.192 3.960 -0.000 0.000 0.275 384 G HA3 0.232 4.192 3.960 -0.000 0.000 0.275 384 G C 0.245 175.153 174.900 0.014 0.000 1.421 384 G CA -0.256 44.856 45.100 0.022 0.000 1.059 384 G HN 0.361 nan 8.290 nan 0.000 0.535 385 S N -0.462 115.243 115.700 0.009 0.000 2.738 385 S HA 0.186 4.656 4.470 -0.000 0.000 0.227 385 S C 1.750 176.354 174.600 0.006 0.000 1.311 385 S CA -0.629 57.576 58.200 0.009 0.000 1.249 385 S CB -0.916 62.286 63.200 0.005 0.000 1.030 385 S HN 0.416 nan 8.310 nan 0.000 0.512 386 I N 0.260 120.837 120.570 0.011 0.000 2.614 386 I HA -0.094 4.076 4.170 -0.000 0.000 0.258 386 I C 2.339 178.456 176.117 -0.000 0.000 1.189 386 I CA 0.844 62.146 61.300 0.004 0.000 1.462 386 I CB -0.280 37.726 38.000 0.011 0.000 1.092 386 I HN 0.494 nan 8.210 nan 0.000 0.442 387 E N 1.369 121.576 120.200 0.011 0.000 2.085 387 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 387 E C 2.183 178.783 176.600 -0.000 0.000 0.994 387 E CA 1.674 58.081 56.400 0.011 0.000 0.801 387 E CB 0.111 29.827 29.700 0.026 0.000 0.743 387 E HN 0.479 nan 8.360 nan 0.000 0.453 388 Q N 0.373 120.173 119.800 -0.000 0.000 2.062 388 Q HA -0.092 4.248 4.340 -0.000 0.000 0.196 388 Q C 1.812 177.806 176.000 -0.009 0.000 0.967 388 Q CA 1.540 57.341 55.803 -0.004 0.000 0.832 388 Q CB 0.107 28.844 28.738 -0.002 0.000 0.899 388 Q HN 0.303 nan 8.270 nan 0.000 0.442 389 D N 0.689 121.082 120.400 -0.012 0.000 2.149 389 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 389 D C 0.109 176.396 176.300 -0.023 0.000 0.990 389 D CA 1.043 55.033 54.000 -0.017 0.000 0.839 389 D CB -0.249 40.540 40.800 -0.018 0.000 0.948 389 D HN 0.225 nan 8.370 nan 0.000 0.460 390 A N 1.496 124.299 122.820 -0.028 0.000 2.404 390 A HA 0.150 4.470 4.320 -0.000 0.000 0.273 390 A C 0.435 177.998 177.584 -0.034 0.000 1.144 390 A CA -0.425 51.587 52.037 -0.040 0.000 0.806 390 A CB 0.324 19.291 19.000 -0.056 0.000 1.080 390 A HN 0.001 nan 8.150 nan 0.000 0.509 391 D N 1.403 121.785 120.400 -0.031 0.000 2.349 391 D HA 0.148 4.788 4.640 -0.000 0.000 0.215 391 D C 0.205 176.494 176.300 -0.019 0.000 1.016 391 D CA 0.335 54.324 54.000 -0.018 0.000 0.870 391 D CB 0.113 40.908 40.800 -0.008 0.000 0.917 391 D HN 0.423 nan 8.370 nan 0.000 0.524 392 I N 0.079 120.624 120.570 -0.040 0.000 2.611 392 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 392 I C -1.993 174.062 176.117 -0.104 0.000 1.184 392 I CA -0.918 60.354 61.300 -0.047 0.000 1.054 392 I CB 1.764 39.764 38.000 0.000 0.000 1.257 392 I HN -0.325 nan 8.210 nan 0.000 0.435 393 V N 7.062 126.887 119.914 -0.149 0.000 2.409 393 V HA 0.839 4.959 4.120 -0.000 0.000 0.291 393 V C 0.168 176.016 176.094 -0.410 0.000 1.020 393 V CA -0.355 61.773 62.300 -0.287 0.000 0.848 393 V CB 1.397 33.028 31.823 -0.321 0.000 0.990 393 V HN 0.798 nan 8.190 nan 0.000 0.430 394 A N 5.152 127.711 122.820 -0.435 0.000 2.355 394 A HA 0.927 5.247 4.320 -0.000 0.000 0.317 394 A C -1.098 176.190 177.584 -0.495 0.000 1.094 394 A CA -0.416 51.394 52.037 -0.377 0.000 0.764 394 A CB 0.913 19.839 19.000 -0.124 0.000 1.230 394 A HN 0.645 nan 8.150 nan 0.000 0.448 395 F N 1.119 121.034 119.950 -0.059 0.000 2.492 395 F HA 0.566 5.093 4.527 -0.000 0.000 0.327 395 F C 0.021 175.753 175.800 -0.114 0.000 1.079 395 F CA -0.730 57.229 58.000 -0.068 0.000 0.967 395 F CB 1.908 40.885 39.000 -0.038 0.000 1.169 395 F HN 0.296 nan 8.300 nan 0.000 0.472 396 L N 3.403 124.682 121.223 0.093 0.000 2.298 396 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 396 L C -1.383 175.549 176.870 0.103 0.000 1.013 396 L CA -0.852 53.966 54.840 -0.037 0.000 0.824 396 L CB 1.208 43.155 42.059 -0.186 0.000 1.221 396 L HN 0.560 nan 8.230 nan 0.000 0.418 397 Y N 2.963 123.241 120.300 -0.038 0.000 2.364 397 Y HA 0.632 5.182 4.550 -0.000 0.000 0.340 397 Y C 0.010 175.883 175.900 -0.045 0.000 0.975 397 Y CA -0.818 57.268 58.100 -0.023 0.000 1.089 397 Y CB 1.328 39.773 38.460 -0.025 0.000 1.192 397 Y HN 0.542 nan 8.280 nan 0.000 0.454 398 R N 3.298 123.392 120.500 -0.678 0.000 2.278 398 R HA 0.310 4.650 4.340 -0.000 0.000 0.322 398 R C 0.415 176.109 176.300 -1.011 0.000 1.058 398 R CA -0.047 55.611 56.100 -0.736 0.000 0.991 398 R CB -1.120 28.707 30.300 -0.788 0.000 1.140 398 R HN 0.862 nan 8.270 nan 0.000 0.518 399 D N 0.877 120.777 120.400 -0.833 0.000 2.286 399 D HA -0.270 4.370 4.640 -0.000 0.000 0.195 399 D C 0.678 176.795 176.300 -0.306 0.000 1.012 399 D CA 2.357 56.090 54.000 -0.446 0.000 0.901 399 D CB 0.366 41.069 40.800 -0.161 0.000 0.903 399 D HN 0.819 nan 8.370 nan 0.000 0.451 400 D N -1.669 118.511 120.400 -0.367 0.000 2.623 400 D HA -0.011 4.629 4.640 -0.000 0.000 0.252 400 D C -0.059 176.126 176.300 -0.191 0.000 1.294 400 D CA -0.549 53.311 54.000 -0.232 0.000 0.824 400 D CB -0.546 40.140 40.800 -0.190 0.000 1.070 400 D HN 0.247 nan 8.370 nan 0.000 0.487 410 N N 3.896 122.577 118.700 -0.032 0.000 2.575 410 N HA 0.096 4.836 4.740 -0.000 0.000 0.275 410 N C -0.004 175.513 175.510 0.011 0.000 1.202 410 N CA -0.229 52.812 53.050 -0.015 0.000 0.945 410 N CB 0.503 38.995 38.487 0.007 0.000 1.247 410 N HN 0.467 nan 8.380 nan 0.000 0.510 411 I N 0.375 120.928 120.570 -0.028 0.000 2.577 411 I HA 0.381 4.551 4.170 -0.000 0.000 0.305 411 I C -0.681 175.412 176.117 -0.039 0.000 0.986 411 I CA -0.926 60.374 61.300 -0.000 0.000 1.189 411 I CB 1.550 39.546 38.000 -0.007 0.000 1.355 411 I HN 0.008 nan 8.210 nan 0.000 0.476 412 I N 5.749 126.337 120.570 0.029 0.000 2.647 412 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 412 I C -0.911 175.204 176.117 -0.004 0.000 1.078 412 I CA -0.481 60.818 61.300 -0.002 0.000 1.048 412 I CB 2.149 40.236 38.000 0.145 0.000 1.239 412 I HN 0.641 nan 8.210 nan 0.000 0.421 413 E N 6.789 126.976 120.200 -0.022 0.000 2.191 413 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 413 E C -0.910 175.670 176.600 -0.033 0.000 0.972 413 E CA -0.596 55.813 56.400 0.014 0.000 0.804 413 E CB 2.368 32.134 29.700 0.110 0.000 1.110 413 E HN 0.378 nan 8.360 nan 0.000 0.394 414 I N 4.526 125.056 120.570 -0.066 0.000 2.371 414 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 414 I C -0.351 175.750 176.117 -0.026 0.000 1.031 414 I CA -0.433 60.791 61.300 -0.127 0.000 1.180 414 I CB 0.493 38.371 38.000 -0.204 0.000 1.336 414 I HN 0.337 nan 8.210 nan 0.000 0.467 415 I N 6.892 127.477 120.570 0.025 0.000 2.322 415 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 415 I C 0.204 176.339 176.117 0.030 0.000 1.060 415 I CA -0.179 61.163 61.300 0.070 0.000 1.309 415 I CB 0.537 38.632 38.000 0.158 0.000 1.415 415 I HN 0.438 nan 8.210 nan 0.000 0.492 416 I N 6.372 126.951 120.570 0.015 0.000 2.278 416 I HA 0.149 4.319 4.170 -0.000 0.000 0.296 416 I C 1.346 177.460 176.117 -0.005 0.000 1.121 416 I CA 0.091 61.384 61.300 -0.013 0.000 1.267 416 I CB 1.172 39.187 38.000 0.025 0.000 1.447 416 I HN 0.744 nan 8.210 nan 0.000 0.509 417 A N 6.294 129.085 122.820 -0.047 0.000 2.021 417 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 417 A C 1.059 178.640 177.584 -0.005 0.000 1.163 417 A CA 0.866 52.915 52.037 0.021 0.000 0.676 417 A CB 0.177 19.250 19.000 0.122 0.000 0.818 417 A HN 0.634 nan 8.150 nan 0.000 0.453 418 K N -0.297 120.071 120.400 -0.052 0.000 2.468 418 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 418 K C -1.634 174.954 176.600 -0.021 0.000 0.932 418 K CA -0.493 55.776 56.287 -0.030 0.000 0.794 418 K CB 1.348 33.823 32.500 -0.041 0.000 1.241 418 K HN 0.228 nan 8.250 nan 0.000 0.428 419 Q N 4.132 123.933 119.800 0.000 0.000 2.331 419 Q HA 0.228 4.568 4.340 -0.000 0.000 0.249 419 Q C -0.205 175.804 176.000 0.015 0.000 0.913 419 Q CA -0.478 55.334 55.803 0.015 0.000 0.874 419 Q CB 1.329 30.086 28.738 0.032 0.000 1.384 419 Q HN 0.737 nan 8.270 nan 0.000 0.427 420 R N 1.642 122.151 120.500 0.014 0.000 2.092 420 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 420 R C 0.209 176.518 176.300 0.015 0.000 1.119 420 R CA 1.046 57.153 56.100 0.012 0.000 0.970 420 R CB 0.214 30.519 30.300 0.008 0.000 0.864 420 R HN 0.384 nan 8.270 nan 0.000 0.440 421 N N 0.213 118.925 118.700 0.021 0.000 2.776 421 N HA 0.235 4.974 4.740 -0.000 0.000 0.245 421 N C -1.223 174.302 175.510 0.024 0.000 1.121 421 N CA 0.244 53.307 53.050 0.020 0.000 0.852 421 N CB 1.194 39.693 38.487 0.021 0.000 1.142 421 N HN 0.337 nan 8.380 nan 0.000 0.514 422 G N 2.056 110.868 108.800 0.021 0.000 2.359 422 G HA2 0.044 4.004 3.960 -0.000 0.000 0.314 422 G HA3 0.044 4.004 3.960 -0.000 0.000 0.314 422 G C -3.164 171.748 174.900 0.021 0.000 1.364 422 G CA -0.940 44.173 45.100 0.022 0.000 0.978 422 G HN 0.264 nan 8.290 nan 0.000 0.615 423 P HA 0.539 nan 4.420 nan 0.000 0.275 423 P C -0.579 176.733 177.300 0.021 0.000 1.270 423 P CA -0.302 62.809 63.100 0.019 0.000 0.791 423 P CB 1.118 32.829 31.700 0.018 0.000 1.089 424 V N -0.414 119.512 119.914 0.020 0.000 2.577 424 V HA 0.756 4.876 4.120 -0.000 0.000 0.303 424 V C 0.536 176.643 176.094 0.022 0.000 1.042 424 V CA 0.162 62.474 62.300 0.021 0.000 0.872 424 V CB 1.192 33.026 31.823 0.019 0.000 0.998 424 V HN 1.095 nan 8.190 nan 0.000 0.423 425 G N 3.005 111.821 108.800 0.025 0.000 2.427 425 G HA2 0.496 4.456 3.960 -0.000 0.000 0.306 425 G HA3 0.496 4.456 3.960 -0.000 0.000 0.306 425 G C -1.088 173.829 174.900 0.029 0.000 1.280 425 G CA -0.385 44.730 45.100 0.025 0.000 0.837 425 G HN 0.441 nan 8.290 nan 0.000 0.482 426 T N 0.650 115.220 114.554 0.027 0.000 2.772 426 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 426 T C -0.224 174.492 174.700 0.026 0.000 0.994 426 T CA -0.244 61.873 62.100 0.029 0.000 0.951 426 T CB 1.472 70.360 68.868 0.033 0.000 0.933 426 T HN 0.479 nan 8.240 nan 0.000 0.447 427 V N 4.067 123.994 119.914 0.022 0.000 2.481 427 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 427 V C 0.112 176.212 176.094 0.010 0.000 1.042 427 V CA -0.635 61.678 62.300 0.022 0.000 0.928 427 V CB 1.674 33.516 31.823 0.032 0.000 0.986 427 V HN 0.785 nan 8.190 nan 0.000 0.462 428 Q N 3.724 123.535 119.800 0.019 0.000 2.316 428 Q HA 0.741 5.081 4.340 -0.000 0.000 0.264 428 Q C -1.553 174.462 176.000 0.026 0.000 0.987 428 Q CA -0.467 55.347 55.803 0.019 0.000 0.852 428 Q CB 1.796 30.550 28.738 0.027 0.000 1.287 428 Q HN 0.651 nan 8.270 nan 0.000 0.448 429 L N 1.411 122.654 121.223 0.033 0.000 2.393 429 L HA 0.829 5.169 4.340 -0.000 0.000 0.260 429 L C -0.924 176.032 176.870 0.143 0.000 1.002 429 L CA -1.188 53.695 54.840 0.072 0.000 0.818 429 L CB 2.144 44.209 42.059 0.010 0.000 1.369 429 L HN 0.660 nan 8.230 nan 0.000 0.412 430 A N 1.376 124.285 122.820 0.147 0.000 2.301 430 A HA 0.632 4.952 4.320 -0.000 0.000 0.312 430 A C -1.253 176.417 177.584 0.142 0.000 1.182 430 A CA -0.217 51.895 52.037 0.125 0.000 0.826 430 A CB 0.649 19.690 19.000 0.069 0.000 1.134 430 A HN 0.484 nan 8.150 nan 0.000 0.501 431 F N 2.900 122.787 119.950 -0.105 0.000 2.436 431 F HA 0.676 5.203 4.527 0.000 0.000 0.340 431 F C -0.529 175.150 175.800 -0.202 0.000 1.113 431 F CA -1.064 56.731 58.000 -0.341 0.000 1.022 431 F CB 1.137 39.840 39.000 -0.496 0.000 1.128 431 F HN 0.426 nan 8.300 nan 0.000 0.466 432 I N 7.693 127.668 120.570 -0.992 0.000 2.359 432 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 432 I C 0.735 176.222 176.117 -1.050 0.000 1.018 432 I CA -0.562 60.323 61.300 -0.692 0.000 1.173 432 I CB 1.583 39.438 38.000 -0.241 0.000 1.326 432 I HN 0.695 nan 8.210 nan 0.000 0.462 433 K N 3.513 123.491 120.400 -0.704 0.000 2.103 433 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 433 K C 1.284 177.696 176.600 -0.313 0.000 1.048 433 K CA 1.536 57.597 56.287 -0.376 0.000 0.930 433 K CB 0.082 32.561 32.500 -0.036 0.000 0.716 433 K HN 0.537 nan 8.250 nan 0.000 0.444 434 E N -0.186 119.771 120.200 -0.405 0.000 2.153 434 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 434 E C 1.083 177.349 176.600 -0.556 0.000 0.988 434 E CA 1.339 57.428 56.400 -0.519 0.000 0.811 434 E CB -0.084 29.164 29.700 -0.753 0.000 0.746 434 E HN 0.487 nan 8.360 nan 0.000 0.466 435 Y N -1.318 118.875 120.300 -0.178 0.000 2.445 435 Y HA 0.258 4.808 4.550 -0.000 0.000 0.247 435 Y C 0.373 176.192 175.900 -0.135 0.000 1.129 435 Y CA -0.318 57.702 58.100 -0.133 0.000 1.251 435 Y CB 0.374 38.762 38.460 -0.121 0.000 1.176 435 Y HN -0.125 nan 8.280 nan 0.000 0.522 436 N N 1.477 120.094 118.700 -0.139 0.000 2.756 436 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 436 N C -0.956 174.549 175.510 -0.010 0.000 1.062 436 N CA 0.528 53.539 53.050 -0.064 0.000 0.696 436 N CB -0.677 37.887 38.487 0.128 0.000 0.946 436 N HN 0.340 nan 8.380 nan 0.000 0.548 437 K N 0.049 120.290 120.400 -0.265 0.000 2.328 437 K HA 0.485 4.805 4.320 -0.000 0.000 0.246 437 K C -0.808 175.688 176.600 -0.172 0.000 0.955 437 K CA -0.631 55.630 56.287 -0.043 0.000 0.817 437 K CB 0.949 33.467 32.500 0.029 0.000 1.208 437 K HN 0.014 nan 8.250 nan 0.000 0.432 438 F N 1.373 121.495 119.950 0.287 0.000 2.444 438 F HA 0.360 4.887 4.527 0.000 0.000 0.342 438 F C 0.018 175.978 175.800 0.267 0.000 1.121 438 F CA -0.755 57.389 58.000 0.240 0.000 0.997 438 F CB 1.557 40.630 39.000 0.123 0.000 1.130 438 F HN 0.014 nan 8.300 nan 0.000 0.454 439 V N 2.624 122.722 119.914 0.307 0.000 3.019 439 V HA 0.409 4.529 4.120 -0.000 0.000 0.317 439 V C 0.037 176.275 176.094 0.239 0.000 1.094 439 V CA -1.163 61.306 62.300 0.282 0.000 1.000 439 V CB 1.871 33.783 31.823 0.148 0.000 1.060 439 V HN 0.621 nan 8.190 nan 0.000 0.443 440 N N 0.439 119.284 118.700 0.241 0.000 2.267 440 N HA 0.477 5.217 4.740 -0.000 0.000 0.266 440 N C -0.476 175.103 175.510 0.114 0.000 1.295 440 N CA -0.089 53.072 53.050 0.185 0.000 0.914 440 N CB 0.203 38.789 38.487 0.166 0.000 1.083 440 N HN 0.510 nan 8.380 nan 0.000 0.507 441 L N 0.000 121.276 121.223 0.088 0.000 2.949 441 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 441 L CA 0.000 54.878 54.840 0.063 0.000 0.813 441 L CB 0.000 42.093 42.059 0.056 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502