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 1mwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKYLELEEGG VIMQAFYWDV PGGGIWWDHI RSKIPEWYEA GISAIWLPPP DATA SEQUENCE SKGMSGGYSM GYDPYDYFDL GEYYQKGTVE TRFGSKEELV RLIQTAHAYG DATA SEQUENCE IKVIADVVIN HRAGGDLEWN PFVGDYTWTD FSKVASGKYT ANYLDFHPNE DATA SEQUENCE LHCCDEGTFG GFPDICHHKE WDQYWLWKSN ESYAAYLRSI GFDGWRFDYV DATA SEQUENCE KGYGAWVVRD WLNWWGGWAV GEYWDTNVDA LLSWAYESGA KVFDFPLYYK DATA SEQUENCE MDEAFDNNNI PALVYALQNG QTVVSRDPFK AVTFVANHDT DIIWNKYPAY DATA SEQUENCE AFILTYEGQP VIFYRDFEEW LNKDKLINLI WIHDHLAGGS TTIVYYDNDE DATA SEQUENCE LIFVRNGDSR RPGLITYINL SPNWVGRWVY VPKFAGAcIH EYTGNLGGWV DATA SEQUENCE DKRVDSSGWV YLEAPPHDPA NGYYGYSVWS YcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 K N 0.745 120.945 120.400 -0.334 0.000 2.097 2 K HA -0.036 4.306 4.320 0.036 0.000 0.205 2 K C 0.666 177.052 176.600 -0.357 0.000 1.050 2 K CA 2.239 58.181 56.287 -0.577 0.000 0.938 2 K CB -0.122 31.607 32.500 -1.284 0.000 0.718 2 K HN 0.789 nan 8.250 nan 0.000 0.442 3 Y N -0.403 119.858 120.300 -0.065 0.000 2.845 3 Y HA 0.248 4.820 4.550 0.037 0.000 0.144 3 Y C 0.637 176.473 175.900 -0.107 0.000 0.890 3 Y CA -1.261 56.771 58.100 -0.113 0.000 1.725 3 Y CB 0.117 38.455 38.460 -0.204 0.000 1.172 3 Y HN -0.257 nan 8.280 nan 0.000 0.385 4 L N 1.717 122.991 121.223 0.085 0.000 2.375 4 L HA 0.206 4.568 4.340 0.036 0.000 0.271 4 L C -0.122 176.758 176.870 0.017 0.000 1.107 4 L CA -0.598 54.256 54.840 0.024 0.000 0.806 4 L CB 0.665 42.736 42.059 0.020 0.000 1.146 4 L HN 0.357 nan 8.230 nan 0.000 0.447 5 E N 1.035 121.241 120.200 0.011 0.000 2.312 5 E HA 0.073 4.445 4.350 0.036 0.000 0.259 5 E C 0.648 177.235 176.600 -0.021 0.000 1.122 5 E CA -0.577 55.822 56.400 -0.002 0.000 0.922 5 E CB 1.193 30.898 29.700 0.008 0.000 1.109 5 E HN 0.389 nan 8.360 nan 0.000 0.442 6 L N 1.805 122.985 121.223 -0.071 0.000 2.013 6 L HA -0.251 4.111 4.340 0.036 0.000 0.212 6 L C 1.530 178.369 176.870 -0.052 0.000 1.073 6 L CA 2.151 56.890 54.840 -0.167 0.000 0.753 6 L CB -0.542 41.334 42.059 -0.305 0.000 0.890 6 L HN 0.454 nan 8.230 nan 0.000 0.432 7 E N -0.345 119.883 120.200 0.047 0.000 2.338 7 E HA -0.144 4.228 4.350 0.036 0.000 0.197 7 E C 1.635 178.320 176.600 0.140 0.000 1.007 7 E CA 1.133 57.631 56.400 0.162 0.000 0.849 7 E CB -0.339 29.446 29.700 0.141 0.000 0.774 7 E HN 0.636 nan 8.360 nan 0.000 0.506 8 E N 0.009 120.261 120.200 0.087 0.000 2.465 8 E HA 0.156 4.528 4.350 0.036 0.000 0.191 8 E C 0.507 177.161 176.600 0.091 0.000 1.053 8 E CA 0.225 56.672 56.400 0.078 0.000 0.869 8 E CB 0.284 30.009 29.700 0.040 0.000 0.977 8 E HN 0.345 nan 8.360 nan 0.000 0.483 9 G N 1.387 110.257 108.800 0.117 0.000 2.132 9 G HA2 -0.237 3.745 3.960 0.036 0.000 0.228 9 G HA3 -0.237 3.745 3.960 0.036 0.000 0.228 9 G C 0.525 175.503 174.900 0.130 0.000 1.000 9 G CA -0.312 44.871 45.100 0.139 0.000 0.693 9 G HN 0.469 nan 8.290 nan 0.000 0.515 10 G N -1.037 107.796 108.800 0.054 0.000 2.699 10 G HA2 0.529 4.511 3.960 0.036 0.000 0.246 10 G HA3 0.529 4.511 3.960 0.036 0.000 0.246 10 G C 0.637 175.491 174.900 -0.077 0.000 1.219 10 G CA 0.201 45.315 45.100 0.024 0.000 0.866 10 G HN 1.035 nan 8.290 nan 0.000 0.572 11 V N 0.854 120.683 119.914 -0.142 0.000 2.715 11 V HA 0.194 4.336 4.120 0.036 0.000 0.299 11 V C 0.643 176.633 176.094 -0.172 0.000 1.054 11 V CA 0.269 62.440 62.300 -0.215 0.000 1.077 11 V CB 0.818 32.499 31.823 -0.235 0.000 0.972 11 V HN 0.432 nan 8.190 nan 0.000 0.484 12 I N 4.450 124.936 120.570 -0.139 0.000 2.493 12 I HA 0.487 4.679 4.170 0.036 0.000 0.298 12 I C -0.243 175.811 176.117 -0.105 0.000 0.998 12 I CA -0.640 60.591 61.300 -0.115 0.000 1.137 12 I CB 1.862 39.825 38.000 -0.062 0.000 1.310 12 I HN 0.565 nan 8.210 nan 0.000 0.445 13 M N 5.648 125.159 119.600 -0.148 0.000 2.167 13 M HA 0.265 4.767 4.480 0.036 0.000 0.333 13 M C -0.572 175.703 176.300 -0.043 0.000 1.030 13 M CA -0.151 54.991 55.300 -0.263 0.000 0.963 13 M CB 1.297 33.477 32.600 -0.699 0.000 1.589 13 M HN 0.493 nan 8.290 nan 0.000 0.431 14 Q N 4.096 123.899 119.800 0.004 0.000 2.348 14 Q HA 0.454 4.816 4.340 0.036 0.000 0.251 14 Q C -0.224 175.706 176.000 -0.117 0.000 1.113 14 Q CA -0.110 55.611 55.803 -0.137 0.000 0.902 14 Q CB 0.674 29.171 28.738 -0.402 0.000 1.333 14 Q HN 0.913 nan 8.270 nan 0.000 0.457 15 A N 5.676 128.561 122.820 0.108 0.000 2.604 15 A HA 0.320 4.661 4.320 0.036 0.000 0.248 15 A C -0.663 177.206 177.584 0.475 0.000 1.466 15 A CA -0.134 52.126 52.037 0.371 0.000 1.222 15 A CB -0.899 18.383 19.000 0.470 0.000 0.945 15 A HN 0.709 nan 8.150 nan 0.000 0.600 16 F N -3.996 115.935 119.950 -0.032 0.000 3.194 16 F HA 0.659 5.208 4.527 0.037 0.000 0.327 16 F C -1.144 174.573 175.800 -0.137 0.000 1.141 16 F CA -1.969 55.889 58.000 -0.235 0.000 0.862 16 F CB 0.591 39.343 39.000 -0.412 0.000 1.447 16 F HN 0.198 nan 8.300 nan 0.000 0.479 17 Y N -2.003 118.217 120.300 -0.133 0.000 2.764 17 Y HA 0.448 5.020 4.550 0.036 0.000 0.331 17 Y C -1.581 174.472 175.900 0.254 0.000 1.280 17 Y CA -2.449 55.677 58.100 0.042 0.000 1.065 17 Y CB 0.761 39.148 38.460 -0.123 0.000 1.319 17 Y HN 1.005 nan 8.280 nan 0.000 0.453 18 W N 4.171 125.773 121.300 0.503 0.000 2.303 18 W HA 0.253 4.934 4.660 0.036 0.000 0.318 18 W C -0.597 176.062 176.519 0.233 0.000 1.362 18 W CA 0.968 58.525 57.345 0.353 0.000 1.234 18 W CB 0.516 30.190 29.460 0.357 0.000 1.248 18 W HN 0.826 nan 8.180 nan 0.000 0.546 19 D N 3.162 123.178 120.400 -0.640 0.000 2.718 19 D HA -0.200 4.462 4.640 0.036 0.000 0.242 19 D C 0.189 176.238 176.300 -0.418 0.000 1.123 19 D CA 1.034 54.754 54.000 -0.467 0.000 0.690 19 D CB -1.490 39.224 40.800 -0.143 0.000 1.059 19 D HN 0.230 nan 8.370 nan 0.000 0.429 20 V N -2.732 116.693 119.914 -0.816 0.000 3.096 20 V HA 0.396 4.538 4.120 0.036 0.000 0.306 20 V C -1.757 173.946 176.094 -0.652 0.000 1.088 20 V CA -1.201 60.385 62.300 -1.190 0.000 1.129 20 V CB 0.079 30.685 31.823 -2.027 0.000 1.014 20 V HN -0.067 nan 8.190 nan 0.000 0.486 21 P HA 0.229 nan 4.420 nan 0.000 0.262 21 P C 0.473 177.628 177.300 -0.242 0.000 1.182 21 P CA 0.986 63.967 63.100 -0.198 0.000 0.761 21 P CB 0.318 31.992 31.700 -0.043 0.000 0.795 22 G N 1.641 110.303 108.800 -0.231 0.000 2.531 22 G HA2 0.453 4.435 3.960 0.036 0.000 0.253 22 G HA3 0.453 4.435 3.960 0.036 0.000 0.253 22 G C 0.699 175.480 174.900 -0.199 0.000 1.439 22 G CA -0.317 44.613 45.100 -0.283 0.000 1.056 22 G HN 0.786 nan 8.290 nan 0.000 0.555 23 G N -2.529 106.138 108.800 -0.223 0.000 2.157 23 G HA2 0.261 4.243 3.960 0.036 0.000 0.248 23 G HA3 0.261 4.243 3.960 0.036 0.000 0.248 23 G C 1.399 176.224 174.900 -0.125 0.000 0.979 23 G CA 0.933 45.941 45.100 -0.152 0.000 0.650 23 G HN 2.493 nan 8.290 nan 0.000 0.529 24 G N -0.325 108.374 108.800 -0.168 0.000 2.198 24 G HA2 -0.184 3.798 3.960 0.036 0.000 0.260 24 G HA3 -0.184 3.798 3.960 0.036 0.000 0.260 24 G C 1.087 175.958 174.900 -0.050 0.000 1.025 24 G CA 1.115 46.138 45.100 -0.128 0.000 0.769 24 G HN 2.086 nan 8.290 nan 0.000 0.507 25 I N -5.163 115.394 120.570 -0.021 0.000 3.783 25 I HA 0.277 4.469 4.170 0.036 0.000 0.310 25 I C 2.011 178.193 176.117 0.108 0.000 1.274 25 I CA -0.336 60.988 61.300 0.039 0.000 1.294 25 I CB -0.207 37.812 38.000 0.031 0.000 1.051 25 I HN 0.320 nan 8.210 nan 0.000 0.435 26 W N 2.053 123.257 121.300 -0.159 0.000 2.354 26 W HA -0.183 4.498 4.660 0.036 0.000 0.315 26 W C 2.057 178.584 176.519 0.013 0.000 1.206 26 W CA 1.589 58.851 57.345 -0.140 0.000 1.290 26 W CB -0.465 28.820 29.460 -0.291 0.000 1.152 26 W HN 0.257 nan 8.180 nan 0.000 0.489 27 W N 0.625 121.977 121.300 0.087 0.000 2.318 27 W HA -0.274 4.407 4.660 0.036 0.000 0.313 27 W C 2.219 178.639 176.519 -0.164 0.000 1.221 27 W CA 0.585 57.889 57.345 -0.068 0.000 1.266 27 W CB -0.851 28.602 29.460 -0.012 0.000 1.150 27 W HN -0.167 nan 8.180 nan 0.000 0.496 28 D N -1.215 119.264 120.400 0.132 0.000 2.144 28 D HA -0.205 4.457 4.640 0.036 0.000 0.199 28 D C 1.638 177.879 176.300 -0.099 0.000 0.984 28 D CA 1.774 55.776 54.000 0.004 0.000 0.834 28 D CB -0.656 40.156 40.800 0.020 0.000 0.955 28 D HN 0.254 nan 8.370 nan 0.000 0.465 29 H N 0.790 119.717 119.070 -0.239 0.000 2.321 29 H HA -0.073 4.505 4.556 0.036 0.000 0.300 29 H C 1.946 176.978 175.328 -0.494 0.000 1.087 29 H CA 1.205 57.029 56.048 -0.373 0.000 1.319 29 H CB -0.189 29.267 29.762 -0.509 0.000 1.379 29 H HN -0.030 nan 8.280 nan 0.000 0.501 30 I N 0.808 120.934 120.570 -0.740 0.000 2.226 30 I HA -0.203 3.989 4.170 0.036 0.000 0.245 30 I C 2.644 178.390 176.117 -0.619 0.000 1.100 30 I CA 1.383 62.230 61.300 -0.756 0.000 1.374 30 I CB -1.200 36.537 38.000 -0.439 0.000 1.057 30 I HN 0.359 nan 8.210 nan 0.000 0.413 31 R N 1.330 121.595 120.500 -0.392 0.000 2.105 31 R HA -0.174 4.188 4.340 0.036 0.000 0.239 31 R C 2.438 178.523 176.300 -0.358 0.000 1.135 31 R CA 2.030 57.941 56.100 -0.315 0.000 0.967 31 R CB -0.119 30.063 30.300 -0.198 0.000 0.861 31 R HN 0.473 nan 8.270 nan 0.000 0.442 32 S N -0.237 115.238 115.700 -0.375 0.000 2.474 32 S HA -0.011 4.481 4.470 0.036 0.000 0.235 32 S C 1.487 175.810 174.600 -0.461 0.000 0.997 32 S CA 0.589 58.587 58.200 -0.336 0.000 0.949 32 S CB 0.122 63.166 63.200 -0.260 0.000 0.766 32 S HN 0.213 nan 8.310 nan 0.000 0.517 33 K N 0.613 120.585 120.400 -0.713 0.000 2.379 33 K HA 0.294 4.636 4.320 0.036 0.000 0.194 33 K C 1.614 177.621 176.600 -0.987 0.000 1.031 33 K CA -0.040 55.649 56.287 -0.996 0.000 1.037 33 K CB -0.217 31.316 32.500 -1.611 0.000 0.824 33 K HN 0.369 nan 8.250 nan 0.000 0.516 34 I N 1.615 121.768 120.570 -0.694 0.000 2.208 34 I HA -0.190 4.002 4.170 0.036 0.000 0.245 34 I C -0.810 174.975 176.117 -0.554 0.000 1.097 34 I CA 1.168 62.158 61.300 -0.517 0.000 1.363 34 I CB -2.244 35.496 38.000 -0.433 0.000 1.051 34 I HN -0.025 nan 8.210 nan 0.000 0.413 35 P HA -0.192 nan 4.420 nan 0.000 0.215 35 P C 1.776 178.983 177.300 -0.156 0.000 1.157 35 P CA 1.529 64.338 63.100 -0.486 0.000 0.868 35 P CB -0.010 31.541 31.700 -0.249 0.000 0.788 36 E N -1.433 118.683 120.200 -0.139 0.000 2.051 36 E HA -0.189 4.183 4.350 0.036 0.000 0.192 36 E C 1.621 178.342 176.600 0.201 0.000 0.991 36 E CA 1.074 57.493 56.400 0.031 0.000 0.799 36 E CB -0.383 29.327 29.700 0.017 0.000 0.748 36 E HN 0.160 nan 8.360 nan 0.000 0.449 37 W N 0.006 121.252 121.300 -0.090 0.000 2.402 37 W HA -0.151 4.531 4.660 0.037 0.000 0.286 37 W C 2.143 178.584 176.519 -0.129 0.000 1.221 37 W CA 0.540 57.804 57.345 -0.135 0.000 1.257 37 W CB -1.352 27.990 29.460 -0.197 0.000 1.120 37 W HN 0.308 nan 8.180 nan 0.000 0.551 38 Y N 2.008 122.298 120.300 -0.016 0.000 2.163 38 Y HA -0.211 4.361 4.550 0.037 0.000 0.288 38 Y C 2.164 178.037 175.900 -0.045 0.000 1.136 38 Y CA 2.149 60.205 58.100 -0.074 0.000 1.147 38 Y CB -0.458 37.887 38.460 -0.191 0.000 0.987 38 Y HN -0.206 nan 8.280 nan 0.000 0.509 39 E N 0.381 120.521 120.200 -0.101 0.000 2.204 39 E HA -0.112 4.260 4.350 0.036 0.000 0.194 39 E C 2.233 178.787 176.600 -0.077 0.000 0.989 39 E CA 0.965 57.286 56.400 -0.132 0.000 0.824 39 E CB -0.491 29.260 29.700 0.084 0.000 0.756 39 E HN 0.598 nan 8.360 nan 0.000 0.477 40 A N -0.011 122.819 122.820 0.016 0.000 2.119 40 A HA 0.220 4.562 4.320 0.036 0.000 0.216 40 A C 1.758 179.397 177.584 0.093 0.000 1.152 40 A CA 1.290 53.402 52.037 0.125 0.000 0.708 40 A CB -0.085 19.036 19.000 0.202 0.000 0.805 40 A HN 0.296 nan 8.150 nan 0.000 0.460 41 G N -1.352 107.360 108.800 -0.147 0.000 2.148 41 G HA2 -0.147 3.835 3.960 0.036 0.000 0.203 41 G HA3 -0.147 3.835 3.960 0.036 0.000 0.203 41 G C -0.024 174.815 174.900 -0.102 0.000 0.993 41 G CA -0.070 44.927 45.100 -0.172 0.000 0.661 41 G HN 0.259 nan 8.290 nan 0.000 0.518 42 I N 2.472 122.959 120.570 -0.138 0.000 2.598 42 I HA 0.177 4.368 4.170 0.036 0.000 0.284 42 I C 1.845 177.908 176.117 -0.090 0.000 1.140 42 I CA 1.236 62.441 61.300 -0.158 0.000 1.420 42 I CB 1.121 38.987 38.000 -0.223 0.000 1.387 42 I HN 0.380 nan 8.210 nan 0.000 0.553 43 S N 4.583 120.226 115.700 -0.094 0.000 2.503 43 S HA 0.449 4.941 4.470 0.036 0.000 0.215 43 S C 0.556 175.111 174.600 -0.075 0.000 1.003 43 S CA 0.232 58.392 58.200 -0.067 0.000 0.910 43 S CB 0.508 63.663 63.200 -0.076 0.000 0.790 43 S HN 0.800 nan 8.310 nan 0.000 0.514 44 A N 1.058 123.816 122.820 -0.102 0.000 2.605 44 A HA 0.673 5.014 4.320 0.036 0.000 0.294 44 A C -1.194 176.360 177.584 -0.049 0.000 1.062 44 A CA -1.038 50.942 52.037 -0.095 0.000 0.682 44 A CB 0.727 19.594 19.000 -0.222 0.000 1.278 44 A HN 0.808 nan 8.150 nan 0.000 0.410 45 I N -2.145 118.442 120.570 0.029 0.000 2.509 45 I HA 0.785 4.977 4.170 0.036 0.000 0.293 45 I C -0.951 175.313 176.117 0.245 0.000 1.020 45 I CA -0.672 60.703 61.300 0.125 0.000 1.088 45 I CB 1.858 39.975 38.000 0.195 0.000 1.267 45 I HN 0.775 nan 8.210 nan 0.000 0.430 46 W N 8.423 129.800 121.300 0.129 0.000 2.314 46 W HA 0.678 5.360 4.660 0.036 0.000 0.310 46 W C -1.866 174.877 176.519 0.373 0.000 1.075 46 W CA -1.533 55.947 57.345 0.226 0.000 1.253 46 W CB 0.722 30.333 29.460 0.252 0.000 1.238 46 W HN 0.520 nan 8.180 nan 0.000 0.440 47 L N 8.945 130.469 121.223 0.501 0.000 2.375 47 L HA 0.532 4.894 4.340 0.036 0.000 0.268 47 L C -1.442 175.344 176.870 -0.140 0.000 1.058 47 L CA -2.230 52.749 54.840 0.232 0.000 0.803 47 L CB 1.376 43.600 42.059 0.274 0.000 1.212 47 L HN 0.282 nan 8.230 nan 0.000 0.451 48 P HA 0.191 nan 4.420 nan 0.000 0.274 48 P C -2.659 174.317 177.300 -0.539 0.000 1.246 48 P CA -1.829 60.459 63.100 -1.354 0.000 0.795 48 P CB -0.258 30.157 31.700 -2.141 0.000 1.006 49 P HA -0.036 nan 4.420 nan 0.000 0.257 49 P C -1.597 175.733 177.300 0.049 0.000 1.162 49 P CA -0.295 62.700 63.100 -0.174 0.000 0.762 49 P CB -0.515 30.975 31.700 -0.351 0.000 0.753 50 P HA -0.000 nan 4.420 nan 0.000 0.240 50 P C -0.230 177.272 177.300 0.336 0.000 1.190 50 P CA 0.586 63.925 63.100 0.397 0.000 0.781 50 P CB 0.549 32.430 31.700 0.302 0.000 0.931 51 S N 0.785 116.616 115.700 0.219 0.000 2.617 51 S HA 0.247 4.739 4.470 0.036 0.000 0.269 51 S C 0.294 174.941 174.600 0.077 0.000 1.292 51 S CA -0.423 57.865 58.200 0.147 0.000 1.010 51 S CB 0.579 63.789 63.200 0.017 0.000 0.944 51 S HN -0.091 nan 8.310 nan 0.000 0.536 52 K N 1.880 122.330 120.400 0.084 0.000 2.436 52 K HA 0.286 4.628 4.320 0.036 0.000 0.282 52 K C 0.392 177.009 176.600 0.027 0.000 1.044 52 K CA 0.165 56.489 56.287 0.062 0.000 1.028 52 K CB -0.432 32.143 32.500 0.125 0.000 0.919 52 K HN 0.667 nan 8.250 nan 0.000 0.474 53 G N 3.558 112.347 108.800 -0.017 0.000 2.488 53 G HA2 0.169 4.150 3.960 0.036 0.000 0.318 53 G HA3 0.169 4.150 3.960 0.036 0.000 0.318 53 G C 0.724 175.608 174.900 -0.026 0.000 1.188 53 G CA -0.698 44.387 45.100 -0.024 0.000 0.944 53 G HN 0.731 nan 8.290 nan 0.000 0.495 54 M N 1.066 120.639 119.600 -0.044 0.000 2.108 54 M HA -0.119 4.383 4.480 0.036 0.000 0.261 54 M C 2.092 178.325 176.300 -0.112 0.000 1.066 54 M CA 2.405 57.631 55.300 -0.123 0.000 1.107 54 M CB -0.760 31.763 32.600 -0.129 0.000 1.356 54 M HN 0.524 nan 8.290 nan 0.000 0.406 55 S N -0.447 115.226 115.700 -0.046 0.000 2.650 55 S HA 0.301 4.793 4.470 0.036 0.000 0.219 55 S C 1.443 176.043 174.600 0.000 0.000 0.960 55 S CA 0.354 58.556 58.200 0.004 0.000 0.925 55 S CB -1.064 62.174 63.200 0.064 0.000 0.775 55 S HN 0.801 nan 8.310 nan 0.000 0.525 56 G N 2.258 111.009 108.800 -0.081 0.000 2.685 56 G HA2 -0.382 3.599 3.960 0.036 0.000 0.329 56 G HA3 -0.382 3.599 3.960 0.036 0.000 0.329 56 G C 1.139 175.913 174.900 -0.209 0.000 1.271 56 G CA 0.419 45.437 45.100 -0.137 0.000 1.003 56 G HN 1.117 nan 8.290 nan 0.000 0.549 57 G N -1.180 107.448 108.800 -0.287 0.000 2.485 57 G HA2 -0.078 3.904 3.960 0.036 0.000 0.221 57 G HA3 -0.078 3.904 3.960 0.036 0.000 0.221 57 G C 1.506 176.050 174.900 -0.593 0.000 1.115 57 G CA 1.864 46.679 45.100 -0.474 0.000 0.751 57 G HN 0.719 nan 8.290 nan 0.000 0.567 58 Y N 0.478 120.647 120.300 -0.218 0.000 2.482 58 Y HA 0.328 4.900 4.550 0.036 0.000 0.270 58 Y C 1.910 177.652 175.900 -0.264 0.000 1.152 58 Y CA -0.072 57.894 58.100 -0.222 0.000 1.292 58 Y CB 0.086 38.464 38.460 -0.136 0.000 1.070 58 Y HN 0.113 nan 8.280 nan 0.000 0.528 59 S N 0.617 116.222 115.700 -0.158 0.000 2.549 59 S HA 0.021 4.513 4.470 0.036 0.000 0.286 59 S C 1.117 175.506 174.600 -0.352 0.000 1.314 59 S CA -0.311 57.787 58.200 -0.170 0.000 1.062 59 S CB 0.406 63.528 63.200 -0.130 0.000 0.865 59 S HN 0.251 nan 8.310 nan 0.000 0.498 60 M N 3.978 123.456 119.600 -0.204 0.000 2.428 60 M HA 0.202 4.703 4.480 0.036 0.000 0.239 60 M C 1.660 177.984 176.300 0.039 0.000 1.121 60 M CA 0.928 56.126 55.300 -0.171 0.000 1.019 60 M CB -0.711 31.669 32.600 -0.367 0.000 1.485 60 M HN 1.094 nan 8.290 nan 0.000 0.484 61 G N -0.352 108.430 108.800 -0.030 0.000 2.194 61 G HA2 -0.304 3.677 3.960 0.036 0.000 0.236 61 G HA3 -0.304 3.677 3.960 0.036 0.000 0.236 61 G C 0.456 175.224 174.900 -0.220 0.000 0.987 61 G CA -0.037 44.993 45.100 -0.117 0.000 0.635 61 G HN 0.478 nan 8.290 nan 0.000 0.520 62 Y N 1.937 122.391 120.300 0.256 0.000 2.471 62 Y HA 0.283 4.855 4.550 0.036 0.000 0.286 62 Y C 1.236 177.361 175.900 0.375 0.000 1.188 62 Y CA 0.604 58.919 58.100 0.358 0.000 1.286 62 Y CB 0.509 39.282 38.460 0.521 0.000 1.072 62 Y HN 0.415 nan 8.280 nan 0.000 0.517 63 D N -1.017 119.524 120.400 0.235 0.000 2.963 63 D HA 0.132 4.794 4.640 0.036 0.000 0.361 63 D C -3.082 173.152 176.300 -0.110 0.000 1.317 63 D CA -1.929 52.055 54.000 -0.027 0.000 0.832 63 D CB 0.124 40.870 40.800 -0.091 0.000 1.135 63 D HN 0.050 nan 8.370 nan 0.000 0.476 64 P HA -0.113 nan 4.420 nan 0.000 0.262 64 P C -0.332 176.816 177.300 -0.255 0.000 1.182 64 P CA -0.040 62.871 63.100 -0.316 0.000 0.761 64 P CB 1.074 32.395 31.700 -0.631 0.000 0.795 65 Y N 3.126 123.251 120.300 -0.291 0.000 2.624 65 Y HA 0.262 4.834 4.550 0.036 0.000 0.260 65 Y C 0.280 176.106 175.900 -0.123 0.000 1.090 65 Y CA 0.497 58.544 58.100 -0.088 0.000 1.347 65 Y CB -0.028 38.415 38.460 -0.028 0.000 1.349 65 Y HN 0.198 nan 8.280 nan 0.000 0.502 66 D N 0.080 120.256 120.400 -0.373 0.000 2.460 66 D HA 0.111 4.773 4.640 0.036 0.000 0.232 66 D C 0.167 176.383 176.300 -0.140 0.000 1.079 66 D CA -0.355 53.443 54.000 -0.336 0.000 0.864 66 D CB 0.239 40.922 40.800 -0.194 0.000 1.048 66 D HN 0.297 nan 8.370 nan 0.000 0.523 67 Y N 1.965 122.190 120.300 -0.125 0.000 2.207 67 Y HA -0.158 4.413 4.550 0.036 0.000 0.287 67 Y C 1.494 177.341 175.900 -0.088 0.000 1.156 67 Y CA 1.033 58.963 58.100 -0.284 0.000 1.182 67 Y CB -0.137 37.927 38.460 -0.660 0.000 0.979 67 Y HN 0.405 nan 8.280 nan 0.000 0.521 68 F N -0.430 119.686 119.950 0.278 0.000 2.693 68 F HA 0.113 4.662 4.527 0.037 0.000 0.303 68 F C 0.178 176.219 175.800 0.402 0.000 1.143 68 F CA -0.175 58.030 58.000 0.341 0.000 1.389 68 F CB -0.019 39.010 39.000 0.049 0.000 1.060 68 F HN -0.113 nan 8.300 nan 0.000 0.535 69 D N 0.887 121.562 120.400 0.459 0.000 2.464 69 D HA 0.246 4.908 4.640 0.036 0.000 0.243 69 D C 0.104 176.632 176.300 0.380 0.000 1.104 69 D CA -0.141 54.149 54.000 0.484 0.000 0.883 69 D CB 0.614 41.637 40.800 0.372 0.000 1.050 69 D HN 0.178 nan 8.370 nan 0.000 0.524 70 L N 2.980 124.438 121.223 0.393 0.000 2.783 70 L HA 0.411 4.773 4.340 0.036 0.000 0.236 70 L C 1.086 178.127 176.870 0.285 0.000 1.225 70 L CA -0.118 54.907 54.840 0.309 0.000 1.026 70 L CB -0.054 42.142 42.059 0.229 0.000 1.314 70 L HN 0.693 nan 8.230 nan 0.000 0.489 71 G N 1.319 110.269 108.800 0.250 0.000 2.427 71 G HA2 -0.171 3.811 3.960 0.036 0.000 0.193 71 G HA3 -0.171 3.811 3.960 0.036 0.000 0.193 71 G C 0.263 175.246 174.900 0.138 0.000 1.086 71 G CA 0.138 45.350 45.100 0.187 0.000 0.818 71 G HN 0.672 nan 8.290 nan 0.000 0.490 72 E N -1.433 118.844 120.200 0.128 0.000 2.639 72 E HA 0.320 4.692 4.350 0.036 0.000 0.225 72 E C -0.155 176.328 176.600 -0.195 0.000 0.921 72 E CA -0.268 56.097 56.400 -0.059 0.000 1.184 72 E CB 0.783 30.387 29.700 -0.160 0.000 1.160 72 E HN 0.493 nan 8.360 nan 0.000 0.547 73 Y N 0.321 120.695 120.300 0.124 0.000 2.499 73 Y HA 0.360 4.932 4.550 0.036 0.000 0.347 73 Y C -0.830 175.144 175.900 0.124 0.000 0.987 73 Y CA -1.674 56.505 58.100 0.132 0.000 1.044 73 Y CB 1.158 39.696 38.460 0.129 0.000 1.245 73 Y HN -0.005 nan 8.280 nan 0.000 0.461 74 Y N 3.373 123.801 120.300 0.213 0.000 2.480 74 Y HA 0.361 4.933 4.550 0.037 0.000 0.341 74 Y C -0.250 175.731 175.900 0.135 0.000 1.031 74 Y CA 0.241 58.418 58.100 0.128 0.000 1.295 74 Y CB 0.238 38.749 38.460 0.086 0.000 1.162 74 Y HN 0.676 nan 8.280 nan 0.000 0.523 75 Q N 4.529 124.126 119.800 -0.337 0.000 2.438 75 Q HA 0.251 4.613 4.340 0.036 0.000 0.272 75 Q C -0.921 174.894 176.000 -0.308 0.000 0.994 75 Q CA -0.952 54.751 55.803 -0.168 0.000 0.887 75 Q CB 1.232 30.009 28.738 0.066 0.000 1.432 75 Q HN 0.606 nan 8.270 nan 0.000 0.392 76 K N 1.023 121.267 120.400 -0.261 0.000 3.077 76 K HA -0.242 4.100 4.320 0.036 0.000 0.264 76 K C 0.403 176.837 176.600 -0.278 0.000 1.008 76 K CA 1.236 57.370 56.287 -0.256 0.000 0.740 76 K CB -1.987 30.371 32.500 -0.237 0.000 1.273 76 K HN 1.187 nan 8.250 nan 0.000 0.477 77 G N -1.377 107.188 108.800 -0.392 0.000 2.162 77 G HA2 -0.340 3.642 3.960 0.036 0.000 0.260 77 G HA3 -0.340 3.642 3.960 0.036 0.000 0.260 77 G C 0.154 174.776 174.900 -0.464 0.000 0.976 77 G CA 1.183 46.082 45.100 -0.334 0.000 0.655 77 G HN 0.853 nan 8.290 nan 0.000 0.533 78 T N -2.470 111.659 114.554 -0.708 0.000 2.885 78 T HA 0.505 4.877 4.350 0.036 0.000 0.322 78 T C 1.055 175.575 174.700 -0.299 0.000 1.387 78 T CA 0.382 62.252 62.100 -0.383 0.000 1.041 78 T CB 1.645 70.376 68.868 -0.227 0.000 1.287 78 T HN 0.463 nan 8.240 nan 0.000 0.491 79 V N 1.874 121.766 119.914 -0.036 0.000 2.341 79 V HA 0.207 4.349 4.120 0.036 0.000 0.240 79 V C 1.255 177.370 176.094 0.036 0.000 1.035 79 V CA 1.042 63.380 62.300 0.064 0.000 1.033 79 V CB -0.385 31.519 31.823 0.135 0.000 0.678 79 V HN 0.784 nan 8.190 nan 0.000 0.464 80 E N 0.732 120.940 120.200 0.014 0.000 2.371 80 E HA 0.268 4.640 4.350 0.036 0.000 0.257 80 E C 0.274 176.846 176.600 -0.046 0.000 1.134 80 E CA 0.169 56.579 56.400 0.017 0.000 0.919 80 E CB 0.709 30.411 29.700 0.003 0.000 1.025 80 E HN 0.578 nan 8.360 nan 0.000 0.438 81 T N -1.540 112.999 114.554 -0.026 0.000 2.793 81 T HA 0.091 4.463 4.350 0.036 0.000 0.299 81 T C 1.154 175.652 174.700 -0.336 0.000 1.038 81 T CA -0.500 61.519 62.100 -0.134 0.000 0.948 81 T CB 0.809 69.669 68.868 -0.013 0.000 1.231 81 T HN 0.548 nan 8.240 nan 0.000 0.538 82 R N -0.731 119.395 120.500 -0.623 0.000 2.115 82 R HA -0.020 4.342 4.340 0.036 0.000 0.230 82 R C 1.994 177.813 176.300 -0.801 0.000 1.111 82 R CA 1.329 56.956 56.100 -0.789 0.000 0.976 82 R CB -0.466 29.188 30.300 -1.077 0.000 0.870 82 R HN 0.755 nan 8.270 nan 0.000 0.445 83 F N -0.619 119.014 119.950 -0.528 0.000 2.335 83 F HA 0.259 4.808 4.527 0.037 0.000 0.296 83 F C 1.481 176.800 175.800 -0.802 0.000 1.091 83 F CA 0.493 57.974 58.000 -0.865 0.000 1.399 83 F CB 0.243 38.253 39.000 -1.650 0.000 1.067 83 F HN 0.270 nan 8.300 nan 0.000 0.520 84 G N -0.456 108.167 108.800 -0.295 0.000 2.351 84 G HA2 0.272 4.253 3.960 0.036 0.000 0.279 84 G HA3 0.272 4.253 3.960 0.036 0.000 0.279 84 G C -1.273 173.788 174.900 0.269 0.000 1.297 84 G CA -0.459 44.668 45.100 0.046 0.000 0.886 84 G HN 0.225 nan 8.290 nan 0.000 0.493 85 S N -0.558 115.321 115.700 0.299 0.000 2.693 85 S HA 0.500 4.992 4.470 0.036 0.000 0.276 85 S C 1.382 176.125 174.600 0.237 0.000 1.192 85 S CA 0.504 58.834 58.200 0.216 0.000 0.994 85 S CB 1.978 65.252 63.200 0.122 0.000 1.012 85 S HN 1.024 nan 8.310 nan 0.000 0.550 86 K N 0.527 121.014 120.400 0.145 0.000 2.057 86 K HA -0.181 4.161 4.320 0.036 0.000 0.207 86 K C 2.020 178.616 176.600 -0.007 0.000 1.049 86 K CA 1.702 58.036 56.287 0.078 0.000 0.931 86 K CB -0.384 32.173 32.500 0.096 0.000 0.714 86 K HN 0.853 nan 8.250 nan 0.000 0.440 87 E N 0.728 120.936 120.200 0.013 0.000 2.077 87 E HA -0.225 4.147 4.350 0.036 0.000 0.193 87 E C 1.629 178.200 176.600 -0.048 0.000 0.989 87 E CA 1.473 57.860 56.400 -0.021 0.000 0.800 87 E CB 0.058 29.756 29.700 -0.003 0.000 0.746 87 E HN 0.406 nan 8.360 nan 0.000 0.452 88 E N 0.205 120.411 120.200 0.010 0.000 2.110 88 E HA -0.203 4.169 4.350 0.036 0.000 0.193 88 E C 2.089 178.609 176.600 -0.133 0.000 0.988 88 E CA 1.071 57.485 56.400 0.024 0.000 0.804 88 E CB -0.106 29.708 29.700 0.189 0.000 0.745 88 E HN 0.231 nan 8.360 nan 0.000 0.458 89 L N 0.412 121.430 121.223 -0.342 0.000 2.027 89 L HA -0.148 4.214 4.340 0.036 0.000 0.206 89 L C 2.171 178.700 176.870 -0.568 0.000 1.074 89 L CA 1.432 55.765 54.840 -0.846 0.000 0.745 89 L CB -0.451 40.978 42.059 -1.051 0.000 0.898 89 L HN -0.039 nan 8.230 nan 0.000 0.433 90 V N 0.039 119.728 119.914 -0.375 0.000 2.332 90 V HA -0.318 3.824 4.120 0.036 0.000 0.248 90 V C 2.814 178.739 176.094 -0.282 0.000 1.055 90 V CA 2.219 64.331 62.300 -0.314 0.000 1.038 90 V CB -0.746 30.965 31.823 -0.187 0.000 0.651 90 V HN 0.505 nan 8.190 nan 0.000 0.450 91 R N -0.484 119.887 120.500 -0.215 0.000 2.096 91 R HA -0.173 4.189 4.340 0.036 0.000 0.235 91 R C 2.233 178.405 176.300 -0.214 0.000 1.127 91 R CA 1.648 57.645 56.100 -0.172 0.000 0.968 91 R CB -0.371 29.861 30.300 -0.113 0.000 0.861 91 R HN 0.468 nan 8.270 nan 0.000 0.440 92 L N 0.832 121.895 121.223 -0.266 0.000 2.017 92 L HA -0.167 4.195 4.340 0.036 0.000 0.208 92 L C 1.821 178.474 176.870 -0.361 0.000 1.073 92 L CA 1.742 56.409 54.840 -0.289 0.000 0.745 92 L CB -0.512 41.355 42.059 -0.319 0.000 0.894 92 L HN 0.154 nan 8.230 nan 0.000 0.432 93 I N -0.251 120.027 120.570 -0.487 0.000 2.163 93 I HA -0.305 3.886 4.170 0.036 0.000 0.243 93 I C 2.603 178.358 176.117 -0.604 0.000 1.085 93 I CA 1.503 62.417 61.300 -0.644 0.000 1.347 93 I CB -1.540 36.017 38.000 -0.739 0.000 1.044 93 I HN 0.481 nan 8.210 nan 0.000 0.408 94 Q N 0.124 119.698 119.800 -0.376 0.000 2.084 94 Q HA -0.162 4.200 4.340 0.036 0.000 0.202 94 Q C 2.220 178.137 176.000 -0.138 0.000 0.978 94 Q CA 2.107 57.780 55.803 -0.216 0.000 0.844 94 Q CB -0.309 28.345 28.738 -0.140 0.000 0.898 94 Q HN 0.493 nan 8.270 nan 0.000 0.426 95 T N 0.876 115.346 114.554 -0.140 0.000 2.777 95 T HA -0.134 4.238 4.350 0.036 0.000 0.266 95 T C 1.926 176.642 174.700 0.026 0.000 1.040 95 T CA 1.152 63.227 62.100 -0.043 0.000 1.141 95 T CB -0.282 68.540 68.868 -0.078 0.000 0.868 95 T HN 0.401 nan 8.240 nan 0.000 0.444 96 A N 1.257 124.016 122.820 -0.101 0.000 1.883 96 A HA -0.189 4.153 4.320 0.036 0.000 0.217 96 A C 1.932 179.571 177.584 0.092 0.000 1.186 96 A CA 1.756 53.766 52.037 -0.045 0.000 0.624 96 A CB -1.036 17.864 19.000 -0.168 0.000 0.822 96 A HN 0.705 nan 8.150 nan 0.000 0.444 97 H N -0.915 118.131 119.070 -0.041 0.000 2.456 97 H HA 0.021 4.599 4.556 0.036 0.000 0.296 97 H C 2.405 177.702 175.328 -0.051 0.000 1.079 97 H CA 0.452 56.472 56.048 -0.048 0.000 1.322 97 H CB 0.030 29.744 29.762 -0.081 0.000 1.388 97 H HN 0.580 nan 8.280 nan 0.000 0.538 98 A N 0.557 123.411 122.820 0.058 0.000 2.019 98 A HA -0.185 4.157 4.320 0.036 0.000 0.219 98 A C 1.178 178.607 177.584 -0.257 0.000 1.164 98 A CA 1.228 53.197 52.037 -0.114 0.000 0.644 98 A CB -0.495 18.403 19.000 -0.171 0.000 0.805 98 A HN 0.436 nan 8.150 nan 0.000 0.449 99 Y N -0.906 119.314 120.300 -0.133 0.000 2.524 99 Y HA 0.371 4.943 4.550 0.036 0.000 0.266 99 Y C 1.725 177.609 175.900 -0.026 0.000 1.180 99 Y CA 0.104 58.068 58.100 -0.227 0.000 1.244 99 Y CB 0.050 38.348 38.460 -0.269 0.000 1.125 99 Y HN 0.413 nan 8.280 nan 0.000 0.524 100 G N 0.991 109.858 108.800 0.111 0.000 2.155 100 G HA2 -0.316 3.666 3.960 0.036 0.000 0.257 100 G HA3 -0.316 3.666 3.960 0.036 0.000 0.257 100 G C 0.124 175.101 174.900 0.128 0.000 0.983 100 G CA 0.125 45.285 45.100 0.100 0.000 0.676 100 G HN 0.359 nan 8.290 nan 0.000 0.528 101 I N 1.104 121.778 120.570 0.173 0.000 2.325 101 I HA 0.237 4.429 4.170 0.036 0.000 0.291 101 I C 0.592 176.786 176.117 0.128 0.000 1.019 101 I CA -0.761 60.615 61.300 0.128 0.000 1.302 101 I CB 0.907 38.983 38.000 0.127 0.000 1.401 101 I HN -0.120 nan 8.210 nan 0.000 0.485 102 K N 5.404 125.837 120.400 0.055 0.000 2.168 102 K HA 0.458 4.800 4.320 0.036 0.000 0.258 102 K C -0.572 176.032 176.600 0.006 0.000 1.010 102 K CA -0.457 55.857 56.287 0.045 0.000 0.929 102 K CB 1.632 34.100 32.500 -0.052 0.000 0.998 102 K HN 0.276 nan 8.250 nan 0.000 0.479 103 V N 3.385 123.303 119.914 0.005 0.000 2.487 103 V HA 0.432 4.574 4.120 0.036 0.000 0.298 103 V C 0.077 176.224 176.094 0.089 0.000 1.028 103 V CA -0.851 61.431 62.300 -0.029 0.000 0.860 103 V CB 1.502 33.160 31.823 -0.275 0.000 0.991 103 V HN 0.539 nan 8.190 nan 0.000 0.427 104 I N 3.729 124.404 120.570 0.175 0.000 2.354 104 I HA 0.676 4.867 4.170 0.036 0.000 0.292 104 I C 0.551 176.834 176.117 0.276 0.000 0.989 104 I CA -0.425 60.977 61.300 0.169 0.000 1.188 104 I CB 1.747 39.821 38.000 0.123 0.000 1.342 104 I HN 0.712 nan 8.210 nan 0.000 0.457 105 A N 4.800 127.586 122.820 -0.057 0.000 2.301 105 A HA 0.262 4.604 4.320 0.036 0.000 0.298 105 A C -0.352 177.162 177.584 -0.117 0.000 1.185 105 A CA -0.448 51.333 52.037 -0.426 0.000 0.830 105 A CB 0.405 18.676 19.000 -1.214 0.000 1.112 105 A HN 0.686 nan 8.150 nan 0.000 0.508 106 D N 2.882 123.300 120.400 0.030 0.000 2.393 106 D HA 0.285 4.947 4.640 0.036 0.000 0.232 106 D C -0.602 175.725 176.300 0.046 0.000 1.192 106 D CA 0.153 54.251 54.000 0.162 0.000 0.882 106 D CB 0.766 41.787 40.800 0.368 0.000 1.038 106 D HN 0.140 nan 8.370 nan 0.000 0.499 107 V N 4.829 124.709 119.914 -0.058 0.000 2.389 107 V HA 0.118 4.260 4.120 0.036 0.000 0.264 107 V C 0.495 176.691 176.094 0.169 0.000 1.049 107 V CA -0.627 61.666 62.300 -0.012 0.000 0.932 107 V CB 1.349 32.876 31.823 -0.494 0.000 1.011 107 V HN 0.267 nan 8.190 nan 0.000 0.475 108 V N 7.612 127.683 119.914 0.263 0.000 2.259 108 V HA 0.330 4.472 4.120 0.036 0.000 0.267 108 V C 0.682 176.941 176.094 0.274 0.000 1.051 108 V CA -0.043 62.409 62.300 0.254 0.000 0.830 108 V CB 0.671 32.588 31.823 0.157 0.000 1.080 108 V HN 0.878 nan 8.190 nan 0.000 0.467 109 I N 0.244 120.982 120.570 0.280 0.000 3.947 109 I HA 0.339 4.531 4.170 0.036 0.000 0.327 109 I C 1.346 177.637 176.117 0.289 0.000 1.519 109 I CA 0.120 61.577 61.300 0.261 0.000 1.122 109 I CB 0.141 38.281 38.000 0.233 0.000 1.146 109 I HN 0.480 nan 8.210 nan 0.000 0.442 110 N N 2.041 120.959 118.700 0.362 0.000 2.290 110 N HA -0.081 4.681 4.740 0.036 0.000 0.179 110 N C 0.194 176.060 175.510 0.595 0.000 1.016 110 N CA 0.939 54.352 53.050 0.605 0.000 0.871 110 N CB 0.244 39.277 38.487 0.910 0.000 0.987 110 N HN 0.649 nan 8.380 nan 0.000 0.431 111 H N -1.598 117.783 119.070 0.519 0.000 2.949 111 H HA 0.584 5.162 4.556 0.036 0.000 0.356 111 H C -0.984 174.563 175.328 0.365 0.000 1.212 111 H CA -0.869 55.476 56.048 0.496 0.000 1.136 111 H CB 1.556 31.692 29.762 0.624 0.000 1.869 111 H HN -0.064 nan 8.280 nan 0.000 0.556 112 R N 0.364 121.091 120.500 0.378 0.000 2.808 112 R HA 0.745 5.107 4.340 0.036 0.000 0.272 112 R C -1.753 174.622 176.300 0.124 0.000 0.995 112 R CA -0.626 55.550 56.100 0.127 0.000 0.917 112 R CB 2.568 32.861 30.300 -0.012 0.000 1.217 112 R HN 0.916 nan 8.270 nan 0.000 0.471 113 A N 0.139 123.013 122.820 0.090 0.000 2.569 113 A HA 0.662 5.004 4.320 0.036 0.000 0.290 113 A C 0.206 177.947 177.584 0.261 0.000 1.136 113 A CA -0.235 51.813 52.037 0.019 0.000 0.710 113 A CB 1.501 20.110 19.000 -0.651 0.000 1.303 113 A HN 1.116 nan 8.150 nan 0.000 0.413 114 G N -0.952 107.863 108.800 0.026 0.000 2.157 114 G HA2 0.113 4.095 3.960 0.036 0.000 0.248 114 G HA3 0.113 4.095 3.960 0.036 0.000 0.248 114 G C 1.006 175.743 174.900 -0.271 0.000 0.979 114 G CA 0.595 45.600 45.100 -0.158 0.000 0.650 114 G HN 2.070 nan 8.290 nan 0.000 0.529 115 G N -0.462 108.067 108.800 -0.452 0.000 2.636 115 G HA2 0.445 4.426 3.960 0.036 0.000 0.246 115 G HA3 0.445 4.426 3.960 0.036 0.000 0.246 115 G C -0.216 174.555 174.900 -0.215 0.000 1.216 115 G CA 0.088 44.601 45.100 -0.978 0.000 0.854 115 G HN 0.227 nan 8.290 nan 0.000 0.572 116 D N -0.529 119.771 120.400 -0.167 0.000 2.313 116 D HA 0.162 4.824 4.640 0.036 0.000 0.247 116 D C 0.469 176.780 176.300 0.019 0.000 1.094 116 D CA -0.382 53.637 54.000 0.032 0.000 0.925 116 D CB 1.924 42.724 40.800 0.001 0.000 1.188 116 D HN 0.089 nan 8.370 nan 0.000 0.430 117 L N 1.795 122.968 121.223 -0.082 0.000 2.490 117 L HA 0.058 4.420 4.340 0.036 0.000 0.274 117 L C 0.236 177.028 176.870 -0.131 0.000 1.201 117 L CA 0.896 55.460 54.840 -0.459 0.000 0.869 117 L CB 0.027 41.669 42.059 -0.695 0.000 1.123 117 L HN 0.447 nan 8.230 nan 0.000 0.484 118 E N 4.064 124.244 120.200 -0.033 0.000 2.335 118 E HA 0.112 4.484 4.350 0.036 0.000 0.280 118 E C -1.837 174.890 176.600 0.210 0.000 0.918 118 E CA -0.846 55.656 56.400 0.171 0.000 0.765 118 E CB 0.597 30.400 29.700 0.171 0.000 1.218 118 E HN 0.588 nan 8.360 nan 0.000 0.425 119 W N 4.553 125.909 121.300 0.094 0.000 2.308 119 W HA 0.217 4.899 4.660 0.037 0.000 0.324 119 W C -0.158 176.219 176.519 -0.237 0.000 1.387 119 W CA 0.172 57.348 57.345 -0.283 0.000 1.250 119 W CB 0.624 29.845 29.460 -0.397 0.000 1.257 119 W HN 0.372 nan 8.180 nan 0.000 0.554 120 N N 7.093 125.131 118.700 -1.104 0.000 2.444 120 N HA 0.265 5.027 4.740 0.036 0.000 0.262 120 N C -2.009 172.677 175.510 -1.375 0.000 0.974 120 N CA -1.928 50.531 53.050 -0.985 0.000 0.933 120 N CB 2.128 40.295 38.487 -0.533 0.000 1.137 120 N HN 0.126 nan 8.380 nan 0.000 0.498 121 P HA 0.068 nan 4.420 nan 0.000 0.221 121 P C 0.521 177.457 177.300 -0.607 0.000 1.150 121 P CA 0.924 63.618 63.100 -0.676 0.000 0.800 121 P CB 0.083 31.491 31.700 -0.487 0.000 0.787 122 F N -1.894 117.852 119.950 -0.340 0.000 2.797 122 F HA 0.032 4.581 4.527 0.037 0.000 0.302 122 F C 1.590 177.301 175.800 -0.147 0.000 1.130 122 F CA 0.477 58.387 58.000 -0.150 0.000 1.387 122 F CB 0.066 39.044 39.000 -0.036 0.000 1.107 122 F HN -0.254 nan 8.300 nan 0.000 0.577 123 V N -1.719 118.107 119.914 -0.147 0.000 3.480 123 V HA 0.356 4.498 4.120 0.036 0.000 0.263 123 V C 1.447 177.406 176.094 -0.226 0.000 1.442 123 V CA 0.403 62.621 62.300 -0.136 0.000 1.053 123 V CB 0.243 31.986 31.823 -0.133 0.000 0.846 123 V HN 0.247 nan 8.190 nan 0.000 0.440 124 G N 1.676 110.217 108.800 -0.431 0.000 2.225 124 G HA2 -0.205 3.777 3.960 0.036 0.000 0.264 124 G HA3 -0.205 3.777 3.960 0.036 0.000 0.264 124 G C -0.351 174.349 174.900 -0.334 0.000 1.060 124 G CA 0.822 45.732 45.100 -0.317 0.000 0.833 124 G HN 0.665 nan 8.290 nan 0.000 0.498 125 D N -2.197 117.761 120.400 -0.736 0.000 2.755 125 D HA 0.420 5.082 4.640 0.036 0.000 0.277 125 D C -0.569 175.278 176.300 -0.756 0.000 1.261 125 D CA -0.656 53.026 54.000 -0.530 0.000 0.759 125 D CB 0.205 40.895 40.800 -0.184 0.000 1.279 125 D HN 0.085 nan 8.370 nan 0.000 0.420 126 Y N 0.568 120.655 120.300 -0.355 0.000 2.359 126 Y HA 0.443 5.014 4.550 0.036 0.000 0.330 126 Y C 1.061 176.727 175.900 -0.390 0.000 1.143 126 Y CA 0.181 58.066 58.100 -0.358 0.000 1.318 126 Y CB 1.256 39.555 38.460 -0.269 0.000 1.234 126 Y HN 0.237 nan 8.280 nan 0.000 0.522 127 T N -1.720 112.695 114.554 -0.232 0.000 2.906 127 T HA 0.356 4.728 4.350 0.036 0.000 0.295 127 T C -1.058 173.481 174.700 -0.268 0.000 1.061 127 T CA -1.174 60.796 62.100 -0.217 0.000 1.000 127 T CB 0.851 69.697 68.868 -0.036 0.000 1.103 127 T HN 0.519 nan 8.240 nan 0.000 0.486 128 W N 2.338 123.649 121.300 0.017 0.000 1.438 128 W HA 0.370 5.052 4.660 0.036 0.000 0.455 128 W C 1.280 177.743 176.519 -0.094 0.000 0.656 128 W CA -0.576 56.741 57.345 -0.046 0.000 2.049 128 W CB -0.566 28.866 29.460 -0.047 0.000 1.683 128 W HN 0.954 nan 8.180 nan 0.000 0.228 129 T N -4.151 110.461 114.554 0.096 0.000 3.040 129 T HA 0.004 4.376 4.350 0.036 0.000 0.266 129 T C 0.030 174.928 174.700 0.330 0.000 1.005 129 T CA -0.333 61.885 62.100 0.197 0.000 0.906 129 T CB 0.056 69.078 68.868 0.255 0.000 1.082 129 T HN 0.007 nan 8.240 nan 0.000 0.531 130 D N 1.069 121.510 120.400 0.069 0.000 2.393 130 D HA 0.242 4.904 4.640 0.036 0.000 0.232 130 D C -0.692 175.555 176.300 -0.088 0.000 1.192 130 D CA -1.071 52.977 54.000 0.080 0.000 0.882 130 D CB -0.111 40.722 40.800 0.055 0.000 1.038 130 D HN 0.254 nan 8.370 nan 0.000 0.499 131 F N 1.520 121.549 119.950 0.131 0.000 2.772 131 F HA 0.099 4.648 4.527 0.037 0.000 0.302 131 F C 2.173 177.981 175.800 0.013 0.000 1.136 131 F CA -0.315 57.735 58.000 0.084 0.000 1.322 131 F CB 0.063 39.068 39.000 0.009 0.000 0.967 131 F HN 0.331 nan 8.300 nan 0.000 0.513 132 S N -0.921 114.864 115.700 0.142 0.000 2.447 132 S HA -0.099 4.393 4.470 0.036 0.000 0.233 132 S C 1.654 176.290 174.600 0.060 0.000 1.006 132 S CA 0.732 58.982 58.200 0.083 0.000 0.957 132 S CB -0.136 63.101 63.200 0.062 0.000 0.773 132 S HN 0.109 nan 8.310 nan 0.000 0.507 133 K N 1.647 122.098 120.400 0.086 0.000 2.476 133 K HA 0.345 4.687 4.320 0.036 0.000 0.196 133 K C -0.064 176.591 176.600 0.092 0.000 1.025 133 K CA -0.209 56.132 56.287 0.089 0.000 1.138 133 K CB -0.433 32.132 32.500 0.109 0.000 0.860 133 K HN 0.288 nan 8.250 nan 0.000 0.515 134 V N 2.477 122.396 119.914 0.008 0.000 2.506 134 V HA -0.153 3.989 4.120 0.036 0.000 0.296 134 V C 1.811 177.819 176.094 -0.142 0.000 1.004 134 V CA 0.380 62.595 62.300 -0.141 0.000 1.150 134 V CB 0.178 31.838 31.823 -0.273 0.000 0.911 134 V HN 0.377 nan 8.190 nan 0.000 0.476 135 A N 5.054 127.789 122.820 -0.142 0.000 1.958 135 A HA -0.194 4.148 4.320 0.036 0.000 0.221 135 A C 2.361 179.580 177.584 -0.608 0.000 1.178 135 A CA 2.312 54.175 52.037 -0.290 0.000 0.642 135 A CB -0.546 18.297 19.000 -0.262 0.000 0.816 135 A HN 1.151 nan 8.150 nan 0.000 0.453 136 S N -1.734 113.534 115.700 -0.720 0.000 2.481 136 S HA 0.271 4.762 4.470 0.036 0.000 0.231 136 S C 1.662 176.089 174.600 -0.289 0.000 0.996 136 S CA 1.252 59.092 58.200 -0.599 0.000 0.942 136 S CB -0.711 62.329 63.200 -0.267 0.000 0.768 136 S HN 2.030 nan 8.310 nan 0.000 0.520 137 G N 0.970 109.619 108.800 -0.252 0.000 2.175 137 G HA2 -0.286 3.696 3.960 0.036 0.000 0.265 137 G HA3 -0.286 3.696 3.960 0.036 0.000 0.265 137 G C -0.068 174.666 174.900 -0.278 0.000 0.979 137 G CA 0.640 45.632 45.100 -0.179 0.000 0.663 137 G HN 0.624 nan 8.290 nan 0.000 0.533 138 K N -1.036 119.085 120.400 -0.465 0.000 2.164 138 K HA 0.507 4.848 4.320 0.036 0.000 0.258 138 K C 0.366 176.319 176.600 -1.079 0.000 0.951 138 K CA -0.890 54.807 56.287 -0.984 0.000 0.844 138 K CB 1.567 33.271 32.500 -1.326 0.000 1.099 138 K HN 0.479 nan 8.250 nan 0.000 0.435 139 Y N 1.413 120.332 120.300 -2.302 0.000 3.057 139 Y HA -0.302 4.270 4.550 0.036 0.000 0.192 139 Y C 0.037 175.607 175.900 -0.551 0.000 1.448 139 Y CA -0.231 56.813 58.100 -1.760 0.000 1.065 139 Y CB -1.099 36.874 38.460 -0.811 0.000 1.369 139 Y HN 0.802 nan 8.280 nan 0.000 0.460 140 T N 0.319 114.797 114.554 -0.127 0.000 2.766 140 T HA 0.820 5.191 4.350 0.036 0.000 0.295 140 T C 0.304 175.135 174.700 0.218 0.000 1.024 140 T CA -0.110 62.016 62.100 0.043 0.000 1.018 140 T CB 2.029 70.959 68.868 0.104 0.000 1.002 140 T HN 1.266 nan 8.240 nan 0.000 0.532 141 A N 1.370 124.296 122.820 0.178 0.000 2.597 141 A HA 0.670 5.012 4.320 0.036 0.000 0.292 141 A C -0.988 176.768 177.584 0.285 0.000 1.057 141 A CA -1.014 51.130 52.037 0.179 0.000 0.674 141 A CB 1.175 20.200 19.000 0.041 0.000 1.278 141 A HN 1.215 nan 8.150 nan 0.000 0.416 142 N N -1.136 117.666 118.700 0.171 0.000 3.102 142 N HA 0.320 5.082 4.740 0.036 0.000 0.299 142 N C 0.749 176.401 175.510 0.238 0.000 1.482 142 N CA -0.125 53.020 53.050 0.158 0.000 0.785 142 N CB -0.079 38.305 38.487 -0.172 0.000 1.680 142 N HN 1.031 nan 8.380 nan 0.000 0.594 143 Y N -0.682 119.833 120.300 0.358 0.000 2.271 143 Y HA -0.087 4.485 4.550 0.036 0.000 0.284 143 Y C 1.762 177.840 175.900 0.297 0.000 1.189 143 Y CA 1.160 59.480 58.100 0.367 0.000 1.229 143 Y CB -1.004 37.598 38.460 0.237 0.000 0.973 143 Y HN 0.384 nan 8.280 nan 0.000 0.537 144 L N 0.531 121.757 121.223 0.005 0.000 2.265 144 L HA -0.158 4.203 4.340 0.036 0.000 0.215 144 L C 1.493 178.349 176.870 -0.023 0.000 1.117 144 L CA 1.358 56.227 54.840 0.049 0.000 0.782 144 L CB -0.454 41.544 42.059 -0.101 0.000 0.914 144 L HN 0.322 nan 8.230 nan 0.000 0.441 145 D N -0.734 119.602 120.400 -0.106 0.000 2.340 145 D HA 0.085 4.746 4.640 0.036 0.000 0.220 145 D C 0.042 175.907 176.300 -0.724 0.000 1.039 145 D CA 0.573 54.343 54.000 -0.384 0.000 0.866 145 D CB 0.336 40.837 40.800 -0.498 0.000 0.913 145 D HN 0.156 nan 8.370 nan 0.000 0.523 146 F N -0.728 119.225 119.950 0.005 0.000 2.620 146 F HA 0.335 4.884 4.527 0.036 0.000 0.320 146 F C 0.419 176.197 175.800 -0.037 0.000 1.069 146 F CA -1.139 56.832 58.000 -0.047 0.000 0.953 146 F CB 0.942 40.008 39.000 0.110 0.000 1.322 146 F HN -0.243 nan 8.300 nan 0.000 0.479 147 H N 1.391 120.685 119.070 0.373 0.000 2.610 147 H HA 0.300 4.878 4.556 0.036 0.000 0.336 147 H C -2.185 173.271 175.328 0.214 0.000 1.087 147 H CA -1.449 54.746 56.048 0.245 0.000 1.405 147 H CB 0.497 30.389 29.762 0.218 0.000 1.460 147 H HN 0.258 nan 8.280 nan 0.000 0.538 148 P HA 0.164 nan 4.420 nan 0.000 0.282 148 P C -0.976 176.296 177.300 -0.047 0.000 1.259 148 P CA -0.610 62.606 63.100 0.192 0.000 0.826 148 P CB 1.906 33.695 31.700 0.148 0.000 1.064 149 N N -0.392 118.134 118.700 -0.290 0.000 3.418 149 N HA 0.174 4.936 4.740 0.036 0.000 0.316 149 N C 0.107 174.967 175.510 -1.084 0.000 1.601 149 N CA -0.689 51.754 53.050 -1.011 0.000 0.805 149 N CB -0.240 38.021 38.487 -0.376 0.000 1.873 149 N HN 0.148 nan 8.380 nan 0.000 0.615 150 E N -0.660 119.033 120.200 -0.845 0.000 2.511 150 E HA 0.115 4.486 4.350 0.036 0.000 0.196 150 E C 0.845 177.404 176.600 -0.068 0.000 1.066 150 E CA 0.209 56.529 56.400 -0.132 0.000 0.871 150 E CB -0.194 29.639 29.700 0.221 0.000 0.863 150 E HN 0.477 nan 8.360 nan 0.000 0.520 151 L N 0.269 121.402 121.223 -0.150 0.000 2.349 151 L HA 0.243 4.604 4.340 0.036 0.000 0.200 151 L C 0.353 177.129 176.870 -0.157 0.000 1.064 151 L CA 1.150 55.865 54.840 -0.207 0.000 0.821 151 L CB 0.012 41.843 42.059 -0.381 0.000 1.027 151 L HN 0.394 nan 8.230 nan 0.000 0.476 152 H N -5.022 114.036 119.070 -0.020 0.000 2.950 152 H HA 0.210 4.788 4.556 0.036 0.000 0.307 152 H C 0.508 175.842 175.328 0.010 0.000 1.403 152 H CA -0.432 55.608 56.048 -0.013 0.000 1.145 152 H CB 0.222 29.957 29.762 -0.045 0.000 1.844 152 H HN 0.073 nan 8.280 nan 0.000 0.515 153 C N -0.214 119.166 119.300 0.134 0.000 2.507 153 C HA 0.459 4.941 4.460 0.036 0.000 0.280 153 C C 0.728 175.688 174.990 -0.049 0.000 1.345 153 C CA 0.605 59.664 59.018 0.069 0.000 1.736 153 C CB -1.149 26.620 27.740 0.048 0.000 2.060 153 C HN 0.601 nan 8.230 nan 0.000 0.498 154 C N 1.183 120.308 119.300 -0.291 0.000 3.236 154 C HA 0.818 5.300 4.460 0.036 0.000 0.312 154 C C -0.874 173.677 174.990 -0.732 0.000 1.374 154 C CA -0.349 58.404 59.018 -0.443 0.000 1.455 154 C CB 1.779 29.419 27.740 -0.166 0.000 1.834 154 C HN 0.741 nan 8.230 nan 0.000 0.460 155 D N -0.181 119.912 120.400 -0.510 0.000 2.846 155 D HA 0.306 4.968 4.640 0.036 0.000 0.273 155 D C 0.512 176.800 176.300 -0.021 0.000 1.145 155 D CA -0.410 53.443 54.000 -0.245 0.000 1.091 155 D CB -0.057 40.727 40.800 -0.026 0.000 1.364 155 D HN 0.402 nan 8.370 nan 0.000 0.613 156 E N -0.693 119.561 120.200 0.090 0.000 2.147 156 E HA 0.206 4.578 4.350 0.036 0.000 0.199 156 E C 0.842 177.474 176.600 0.053 0.000 1.005 156 E CA 2.035 58.474 56.400 0.065 0.000 0.810 156 E CB -0.346 29.383 29.700 0.048 0.000 0.736 156 E HN 0.613 nan 8.360 nan 0.000 0.460 157 G N -1.771 107.101 108.800 0.121 0.000 2.489 157 G HA2 0.450 4.431 3.960 0.036 0.000 0.291 157 G HA3 0.450 4.431 3.960 0.036 0.000 0.291 157 G C -0.806 174.324 174.900 0.383 0.000 1.487 157 G CA -0.325 44.898 45.100 0.205 0.000 0.795 157 G HN 0.088 nan 8.290 nan 0.000 0.513 158 T N -2.249 112.543 114.554 0.396 0.000 2.905 158 T HA 0.863 5.235 4.350 0.036 0.000 0.283 158 T C -1.251 173.685 174.700 0.393 0.000 1.031 158 T CA -0.940 61.414 62.100 0.423 0.000 1.002 158 T CB 2.299 71.322 68.868 0.257 0.000 1.200 158 T HN 1.491 nan 8.240 nan 0.000 0.560 159 F N -0.688 119.298 119.950 0.060 0.000 2.615 159 F HA 0.567 5.116 4.527 0.037 0.000 0.312 159 F C 0.776 176.381 175.800 -0.325 0.000 1.119 159 F CA 0.017 57.872 58.000 -0.243 0.000 0.979 159 F CB 1.360 40.081 39.000 -0.464 0.000 1.266 159 F HN 1.117 nan 8.300 nan 0.000 0.444 160 G N 3.163 111.069 108.800 -1.490 0.000 2.468 160 G HA2 0.037 4.019 3.960 0.036 0.000 0.311 160 G HA3 0.037 4.019 3.960 0.036 0.000 0.311 160 G C 1.168 175.455 174.900 -1.022 0.000 0.942 160 G CA 1.036 45.299 45.100 -1.395 0.000 0.893 160 G HN 2.367 nan 8.290 nan 0.000 0.513 161 G N -2.155 106.324 108.800 -0.534 0.000 2.203 161 G HA2 -0.293 3.689 3.960 0.036 0.000 0.263 161 G HA3 -0.293 3.689 3.960 0.036 0.000 0.263 161 G C 0.318 175.143 174.900 -0.125 0.000 1.012 161 G CA 0.409 45.341 45.100 -0.279 0.000 0.749 161 G HN 0.994 nan 8.290 nan 0.000 0.512 162 F N 0.103 120.056 119.950 0.006 0.000 2.385 162 F HA 0.421 4.970 4.527 0.036 0.000 0.336 162 F C -1.450 174.474 175.800 0.206 0.000 1.100 162 F CA -2.771 55.305 58.000 0.126 0.000 1.116 162 F CB 1.380 40.512 39.000 0.219 0.000 1.166 162 F HN -0.146 nan 8.300 nan 0.000 0.511 163 P HA -0.130 nan 4.420 nan 0.000 0.258 163 P C -1.144 176.433 177.300 0.462 0.000 1.172 163 P CA 0.531 63.712 63.100 0.134 0.000 0.762 163 P CB 0.289 31.666 31.700 -0.539 0.000 0.764 164 D N 3.506 124.233 120.400 0.544 0.000 2.347 164 D HA 0.196 4.858 4.640 0.036 0.000 0.235 164 D C 0.100 176.692 176.300 0.487 0.000 1.149 164 D CA -0.304 54.055 54.000 0.598 0.000 0.850 164 D CB 0.081 41.242 40.800 0.602 0.000 1.061 164 D HN 0.214 nan 8.370 nan 0.000 0.487 165 I N 3.353 124.136 120.570 0.356 0.000 2.618 165 I HA -0.046 4.146 4.170 0.036 0.000 0.284 165 I C 0.432 176.346 176.117 -0.337 0.000 1.146 165 I CA -0.233 60.986 61.300 -0.135 0.000 1.425 165 I CB 0.642 38.497 38.000 -0.242 0.000 1.383 165 I HN 0.460 nan 8.210 nan 0.000 0.562 166 C N 7.749 126.782 119.300 -0.445 0.000 2.168 166 C HA 0.300 4.781 4.460 0.036 0.000 0.333 166 C C 1.407 176.428 174.990 0.052 0.000 1.106 166 C CA -0.599 58.345 59.018 -0.123 0.000 1.574 166 C CB -1.509 26.162 27.740 -0.116 0.000 2.055 166 C HN 0.823 nan 8.230 nan 0.000 0.473 167 H N 1.449 120.714 119.070 0.326 0.000 2.545 167 H HA -0.052 4.526 4.556 0.037 0.000 0.282 167 H C 1.361 176.960 175.328 0.452 0.000 1.020 167 H CA 1.532 57.757 56.048 0.296 0.000 1.243 167 H CB -0.184 29.654 29.762 0.128 0.000 1.377 167 H HN 0.819 nan 8.280 nan 0.000 0.581 168 H N 0.139 119.561 119.070 0.587 0.000 2.495 168 H HA 0.028 4.606 4.556 0.036 0.000 0.287 168 H C 0.578 176.027 175.328 0.202 0.000 1.033 168 H CA 0.521 56.815 56.048 0.410 0.000 1.307 168 H CB 0.308 30.217 29.762 0.244 0.000 1.401 168 H HN 0.001 nan 8.280 nan 0.000 0.555 169 K N 1.338 121.887 120.400 0.248 0.000 2.350 169 K HA -0.019 4.322 4.320 0.036 0.000 0.279 169 K C 0.897 177.563 176.600 0.109 0.000 1.027 169 K CA 0.252 56.624 56.287 0.142 0.000 0.969 169 K CB 0.775 33.342 32.500 0.110 0.000 0.954 169 K HN 0.448 nan 8.250 nan 0.000 0.474 170 E N 2.232 122.482 120.200 0.084 0.000 2.110 170 E HA -0.191 4.180 4.350 0.036 0.000 0.193 170 E C 1.447 178.060 176.600 0.022 0.000 0.988 170 E CA 0.928 57.341 56.400 0.021 0.000 0.804 170 E CB 0.002 29.712 29.700 0.017 0.000 0.745 170 E HN 0.682 nan 8.360 nan 0.000 0.458 171 W N 2.327 123.584 121.300 -0.072 0.000 2.335 171 W HA -0.239 4.443 4.660 0.036 0.000 0.311 171 W C 1.198 177.718 176.519 0.002 0.000 1.213 171 W CA 1.649 58.986 57.345 -0.014 0.000 1.274 171 W CB -0.134 29.364 29.460 0.064 0.000 1.148 171 W HN 0.097 nan 8.180 nan 0.000 0.498 172 D N -0.122 120.334 120.400 0.094 0.000 2.117 172 D HA -0.212 4.450 4.640 0.036 0.000 0.198 172 D C 2.099 178.144 176.300 -0.426 0.000 0.982 172 D CA 1.397 55.311 54.000 -0.143 0.000 0.828 172 D CB -0.457 40.337 40.800 -0.011 0.000 0.967 172 D HN 0.420 nan 8.370 nan 0.000 0.464 173 Q N -0.132 119.397 119.800 -0.451 0.000 2.050 173 Q HA -0.199 4.163 4.340 0.036 0.000 0.202 173 Q C 2.131 177.464 176.000 -1.112 0.000 0.980 173 Q CA 1.185 56.376 55.803 -1.021 0.000 0.840 173 Q CB -0.272 28.026 28.738 -0.734 0.000 0.898 173 Q HN 0.392 nan 8.270 nan 0.000 0.424 174 Y N -0.512 119.266 120.300 -0.870 0.000 2.128 174 Y HA -0.275 4.297 4.550 0.036 0.000 0.284 174 Y C 1.448 176.763 175.900 -0.976 0.000 1.154 174 Y CA 1.737 59.286 58.100 -0.919 0.000 1.149 174 Y CB -0.352 37.577 38.460 -0.885 0.000 0.976 174 Y HN 0.151 nan 8.280 nan 0.000 0.505 175 W N -0.324 120.475 121.300 -0.834 0.000 2.584 175 W HA -0.001 4.681 4.660 0.036 0.000 0.264 175 W C 1.919 177.994 176.519 -0.741 0.000 1.264 175 W CA 0.522 57.324 57.345 -0.905 0.000 1.306 175 W CB 0.076 28.687 29.460 -1.415 0.000 1.110 175 W HN 0.072 nan 8.180 nan 0.000 0.606 176 L N -1.872 119.018 121.223 -0.555 0.000 2.221 176 L HA 0.027 4.389 4.340 0.036 0.000 0.202 176 L C 1.761 178.445 176.870 -0.310 0.000 1.074 176 L CA 1.407 56.094 54.840 -0.255 0.000 0.795 176 L CB -0.355 41.738 42.059 0.056 0.000 0.960 176 L HN 0.265 nan 8.230 nan 0.000 0.458 177 W N -2.676 118.237 121.300 -0.645 0.000 1.904 177 W HA 0.241 4.923 4.660 0.037 0.000 0.179 177 W C 0.630 176.683 176.519 -0.777 0.000 0.832 177 W CA -0.514 56.331 57.345 -0.833 0.000 0.958 177 W CB -0.044 28.779 29.460 -1.062 0.000 0.765 177 W HN -0.390 nan 8.180 nan 0.000 0.616 178 K N 3.323 122.748 120.400 -1.624 0.000 3.006 178 K HA 0.345 4.687 4.320 0.036 0.000 0.262 178 K C -0.182 175.584 176.600 -1.390 0.000 1.289 178 K CA 0.790 55.952 56.287 -1.877 0.000 1.245 178 K CB -0.290 31.334 32.500 -1.461 0.000 1.614 178 K HN 0.244 nan 8.250 nan 0.000 0.322 179 S N -1.633 113.455 115.700 -1.019 0.000 2.718 179 S HA 0.095 4.587 4.470 0.036 0.000 0.271 179 S C -0.317 174.243 174.600 -0.067 0.000 0.999 179 S CA -1.040 56.888 58.200 -0.453 0.000 0.899 179 S CB 0.155 62.754 63.200 -1.002 0.000 1.148 179 S HN 0.229 nan 8.310 nan 0.000 0.463 180 N N 0.552 119.281 118.700 0.047 0.000 2.461 180 N HA 0.101 4.863 4.740 0.036 0.000 0.188 180 N C 0.627 176.165 175.510 0.048 0.000 1.134 180 N CA 0.449 53.611 53.050 0.186 0.000 0.878 180 N CB 0.036 38.624 38.487 0.168 0.000 0.972 180 N HN 0.704 nan 8.380 nan 0.000 0.456 181 E N 0.356 120.444 120.200 -0.186 0.000 2.526 181 E HA 0.036 4.408 4.350 0.036 0.000 0.208 181 E C -0.059 176.483 176.600 -0.096 0.000 0.997 181 E CA -0.197 56.098 56.400 -0.174 0.000 0.961 181 E CB 0.571 30.051 29.700 -0.366 0.000 1.030 181 E HN 0.213 nan 8.360 nan 0.000 0.483 182 S N -0.433 115.138 115.700 -0.216 0.000 2.600 182 S HA -0.030 4.461 4.470 0.036 0.000 0.265 182 S C 0.970 175.641 174.600 0.118 0.000 1.325 182 S CA -0.585 57.532 58.200 -0.138 0.000 1.002 182 S CB 0.671 63.621 63.200 -0.418 0.000 0.921 182 S HN 0.239 nan 8.310 nan 0.000 0.554 183 Y N 2.152 122.389 120.300 -0.106 0.000 2.128 183 Y HA -0.101 4.471 4.550 0.036 0.000 0.284 183 Y C 2.521 178.246 175.900 -0.291 0.000 1.154 183 Y CA 1.757 59.652 58.100 -0.341 0.000 1.149 183 Y CB -1.246 36.986 38.460 -0.380 0.000 0.976 183 Y HN 0.842 nan 8.280 nan 0.000 0.505 184 A N 0.424 122.847 122.820 -0.662 0.000 1.940 184 A HA -0.111 4.230 4.320 0.036 0.000 0.219 184 A C 2.480 179.429 177.584 -1.058 0.000 1.176 184 A CA 2.050 53.441 52.037 -1.078 0.000 0.631 184 A CB -1.469 16.246 19.000 -2.142 0.000 0.814 184 A HN 0.607 nan 8.150 nan 0.000 0.446 185 A N -1.426 120.815 122.820 -0.965 0.000 1.902 185 A HA -0.079 4.263 4.320 0.036 0.000 0.217 185 A C 2.160 179.663 177.584 -0.135 0.000 1.181 185 A CA 1.694 53.325 52.037 -0.676 0.000 0.623 185 A CB -0.798 18.159 19.000 -0.073 0.000 0.818 185 A HN 0.659 nan 8.150 nan 0.000 0.443 186 Y N 0.691 120.903 120.300 -0.147 0.000 2.089 186 Y HA -0.168 4.404 4.550 0.036 0.000 0.282 186 Y C 2.044 177.921 175.900 -0.039 0.000 1.139 186 Y CA 1.596 59.695 58.100 -0.003 0.000 1.123 186 Y CB -0.846 37.665 38.460 0.084 0.000 0.980 186 Y HN 0.218 nan 8.280 nan 0.000 0.493 187 L N -0.320 120.777 121.223 -0.210 0.000 2.043 187 L HA -0.295 4.067 4.340 0.036 0.000 0.212 187 L C 2.638 179.540 176.870 0.053 0.000 1.075 187 L CA 1.873 56.612 54.840 -0.168 0.000 0.752 187 L CB -0.564 41.293 42.059 -0.335 0.000 0.891 187 L HN 0.092 nan 8.230 nan 0.000 0.432 188 R N 0.423 120.926 120.500 0.005 0.000 2.075 188 R HA -0.133 4.229 4.340 0.036 0.000 0.232 188 R C 2.661 179.005 176.300 0.073 0.000 1.126 188 R CA 1.652 57.789 56.100 0.062 0.000 0.963 188 R CB -0.701 29.646 30.300 0.079 0.000 0.858 188 R HN 0.513 nan 8.270 nan 0.000 0.435 189 S N 0.546 116.292 115.700 0.078 0.000 2.402 189 S HA -0.186 4.305 4.470 0.036 0.000 0.233 189 S C 1.842 176.473 174.600 0.050 0.000 1.030 189 S CA 1.476 59.742 58.200 0.109 0.000 1.003 189 S CB -0.770 62.541 63.200 0.184 0.000 0.813 189 S HN 0.584 nan 8.310 nan 0.000 0.477 190 I N -2.665 117.892 120.570 -0.022 0.000 3.684 190 I HA 0.554 4.746 4.170 0.036 0.000 0.304 190 I C 1.438 177.457 176.117 -0.164 0.000 1.278 190 I CA 0.283 61.520 61.300 -0.105 0.000 1.272 190 I CB -0.386 37.491 38.000 -0.206 0.000 1.029 190 I HN 0.440 nan 8.210 nan 0.000 0.458 191 G N 0.884 109.637 108.800 -0.078 0.000 2.211 191 G HA2 -0.217 3.765 3.960 0.036 0.000 0.201 191 G HA3 -0.217 3.765 3.960 0.036 0.000 0.201 191 G C 0.004 174.858 174.900 -0.076 0.000 0.997 191 G CA -0.540 44.535 45.100 -0.043 0.000 0.652 191 G HN 0.323 nan 8.290 nan 0.000 0.500 192 F N 2.123 121.970 119.950 -0.171 0.000 2.572 192 F HA 0.282 4.830 4.527 0.036 0.000 0.370 192 F C 1.525 177.146 175.800 -0.298 0.000 1.103 192 F CA 0.798 58.634 58.000 -0.273 0.000 1.286 192 F CB 0.685 39.440 39.000 -0.408 0.000 1.105 192 F HN 0.045 nan 8.300 nan 0.000 0.583 193 D N 1.720 122.073 120.400 -0.079 0.000 2.369 193 D HA 0.124 4.786 4.640 0.036 0.000 0.231 193 D C 1.044 177.152 176.300 -0.320 0.000 0.967 193 D CA 0.614 54.539 54.000 -0.126 0.000 0.905 193 D CB 0.164 40.945 40.800 -0.031 0.000 1.044 193 D HN 0.618 nan 8.370 nan 0.000 0.487 194 G N -0.451 108.125 108.800 -0.373 0.000 3.013 194 G HA2 0.511 4.493 3.960 0.036 0.000 0.278 194 G HA3 0.511 4.493 3.960 0.036 0.000 0.278 194 G C -1.748 172.720 174.900 -0.720 0.000 1.353 194 G CA -0.757 44.093 45.100 -0.416 0.000 1.043 194 G HN 0.042 nan 8.290 nan 0.000 0.523 195 W N -1.054 120.313 121.300 0.111 0.000 3.033 195 W HA 0.726 5.407 4.660 0.036 0.000 0.336 195 W C -0.203 176.146 176.519 -0.283 0.000 1.173 195 W CA -1.005 56.182 57.345 -0.264 0.000 1.185 195 W CB 1.874 30.913 29.460 -0.702 0.000 1.425 195 W HN 0.367 nan 8.180 nan 0.000 0.536 196 R N 2.641 123.016 120.500 -0.210 0.000 2.412 196 R HA 0.367 4.729 4.340 0.036 0.000 0.304 196 R C -1.827 174.342 176.300 -0.218 0.000 1.066 196 R CA -0.739 55.233 56.100 -0.214 0.000 0.923 196 R CB 0.226 30.269 30.300 -0.428 0.000 1.156 196 R HN 0.565 nan 8.270 nan 0.000 0.513 197 F N 2.430 122.373 119.950 -0.012 0.000 2.445 197 F HA 0.138 4.686 4.527 0.036 0.000 0.359 197 F C 1.055 176.914 175.800 0.099 0.000 1.101 197 F CA -0.207 57.795 58.000 0.003 0.000 1.177 197 F CB 0.769 39.736 39.000 -0.054 0.000 1.110 197 F HN 0.440 nan 8.300 nan 0.000 0.522 198 D N 2.571 123.180 120.400 0.349 0.000 2.350 198 D HA 0.034 4.695 4.640 0.036 0.000 0.249 198 D C -0.187 176.333 176.300 0.366 0.000 1.119 198 D CA -0.007 54.233 54.000 0.400 0.000 0.886 198 D CB 0.249 41.356 40.800 0.511 0.000 1.195 198 D HN 0.438 nan 8.370 nan 0.000 0.437 199 Y N 2.991 123.357 120.300 0.111 0.000 2.980 199 Y HA -0.272 4.300 4.550 0.036 0.000 0.199 199 Y C 0.749 176.551 175.900 -0.164 0.000 1.319 199 Y CA 0.669 58.758 58.100 -0.018 0.000 0.877 199 Y CB -1.344 37.138 38.460 0.036 0.000 1.259 199 Y HN 0.336 nan 8.280 nan 0.000 0.437 200 V N -0.648 118.949 119.914 -0.527 0.000 3.078 200 V HA -0.152 3.990 4.120 0.036 0.000 0.265 200 V C 1.841 177.277 176.094 -1.096 0.000 1.122 200 V CA 1.788 63.512 62.300 -0.960 0.000 1.141 200 V CB -0.299 30.935 31.823 -0.982 0.000 0.735 200 V HN 0.548 nan 8.190 nan 0.000 0.498 201 K N 1.173 120.897 120.400 -1.127 0.000 2.525 201 K HA 0.156 4.498 4.320 0.036 0.000 0.192 201 K C 1.894 177.977 176.600 -0.863 0.000 1.029 201 K CA 0.761 56.453 56.287 -0.991 0.000 1.029 201 K CB -0.008 31.943 32.500 -0.915 0.000 0.814 201 K HN 0.640 nan 8.250 nan 0.000 0.503 202 G N 0.697 108.793 108.800 -1.172 0.000 2.880 202 G HA2 -0.025 3.957 3.960 0.036 0.000 0.209 202 G HA3 -0.025 3.957 3.960 0.036 0.000 0.209 202 G C 0.174 175.106 174.900 0.054 0.000 1.157 202 G CA 0.296 45.072 45.100 -0.539 0.000 0.779 202 G HN 0.307 nan 8.290 nan 0.000 0.539 203 Y N -3.376 116.844 120.300 -0.132 0.000 2.725 203 Y HA 0.668 5.240 4.550 0.037 0.000 0.333 203 Y C 0.356 176.243 175.900 -0.022 0.000 1.242 203 Y CA -1.725 56.365 58.100 -0.017 0.000 1.059 203 Y CB 0.382 38.761 38.460 -0.134 0.000 1.306 203 Y HN 0.111 nan 8.280 nan 0.000 0.454 204 G N -0.013 108.923 108.800 0.225 0.000 2.544 204 G HA2 0.412 4.394 3.960 0.036 0.000 0.242 204 G HA3 0.412 4.394 3.960 0.036 0.000 0.242 204 G C 0.617 175.473 174.900 -0.072 0.000 1.247 204 G CA -0.321 44.888 45.100 0.181 0.000 0.840 204 G HN 1.297 nan 8.290 nan 0.000 0.578 205 A N 1.786 124.622 122.820 0.026 0.000 2.067 205 A HA -0.024 4.318 4.320 0.036 0.000 0.219 205 A C 1.916 179.311 177.584 -0.316 0.000 1.158 205 A CA 1.556 53.420 52.037 -0.289 0.000 0.661 205 A CB -0.579 18.112 19.000 -0.515 0.000 0.801 205 A HN 0.968 nan 8.150 nan 0.000 0.452 206 W N -0.063 121.151 121.300 -0.143 0.000 2.392 206 W HA -0.091 4.591 4.660 0.036 0.000 0.279 206 W C 1.162 177.564 176.519 -0.195 0.000 1.225 206 W CA 1.280 58.545 57.345 -0.133 0.000 1.233 206 W CB -1.181 28.255 29.460 -0.041 0.000 1.122 206 W HN 0.113 nan 8.180 nan 0.000 0.561 207 V N 1.872 121.058 119.914 -1.214 0.000 2.307 207 V HA -0.303 3.839 4.120 0.036 0.000 0.245 207 V C 2.647 178.129 176.094 -1.020 0.000 1.045 207 V CA 2.117 63.595 62.300 -1.371 0.000 1.024 207 V CB -1.153 29.867 31.823 -1.339 0.000 0.651 207 V HN 0.057 nan 8.190 nan 0.000 0.449 208 V N 0.208 119.636 119.914 -0.810 0.000 2.358 208 V HA -0.231 3.911 4.120 0.036 0.000 0.246 208 V C 2.636 178.371 176.094 -0.599 0.000 1.047 208 V CA 2.208 63.946 62.300 -0.937 0.000 1.035 208 V CB -0.780 30.444 31.823 -0.999 0.000 0.658 208 V HN 0.516 nan 8.190 nan 0.000 0.452 209 R N 1.132 121.357 120.500 -0.459 0.000 2.096 209 R HA -0.220 4.142 4.340 0.036 0.000 0.240 209 R C 1.923 178.151 176.300 -0.120 0.000 1.139 209 R CA 2.492 58.442 56.100 -0.251 0.000 0.952 209 R CB -1.046 29.154 30.300 -0.167 0.000 0.854 209 R HN 0.550 nan 8.270 nan 0.000 0.436 210 D N -0.940 119.384 120.400 -0.126 0.000 2.149 210 D HA -0.165 4.497 4.640 0.036 0.000 0.201 210 D C 1.479 177.767 176.300 -0.020 0.000 0.972 210 D CA 1.121 55.152 54.000 0.053 0.000 0.835 210 D CB -0.302 40.647 40.800 0.248 0.000 0.966 210 D HN 0.392 nan 8.370 nan 0.000 0.476 211 W N 0.621 121.490 121.300 -0.718 0.000 2.335 211 W HA -0.180 4.502 4.660 0.037 0.000 0.311 211 W C 1.386 177.884 176.519 -0.034 0.000 1.213 211 W CA 0.659 57.651 57.345 -0.588 0.000 1.274 211 W CB -0.689 28.302 29.460 -0.781 0.000 1.148 211 W HN 0.057 nan 8.180 nan 0.000 0.498 212 L N 1.156 122.543 121.223 0.273 0.000 2.093 212 L HA -0.173 4.189 4.340 0.036 0.000 0.208 212 L C 2.156 179.170 176.870 0.241 0.000 1.085 212 L CA 1.909 56.927 54.840 0.295 0.000 0.755 212 L CB -1.667 40.462 42.059 0.117 0.000 0.904 212 L HN 0.054 nan 8.230 nan 0.000 0.435 213 N N -2.071 116.734 118.700 0.176 0.000 2.166 213 N HA -0.248 4.514 4.740 0.036 0.000 0.186 213 N C 1.610 177.171 175.510 0.084 0.000 1.019 213 N CA 1.130 54.254 53.050 0.124 0.000 0.856 213 N CB -0.175 38.395 38.487 0.138 0.000 0.993 213 N HN 0.293 nan 8.380 nan 0.000 0.426 214 W N -0.651 120.601 121.300 -0.080 0.000 2.443 214 W HA 0.029 4.711 4.660 0.036 0.000 0.296 214 W C 0.968 177.103 176.519 -0.641 0.000 1.202 214 W CA 0.537 57.645 57.345 -0.395 0.000 1.312 214 W CB -0.279 28.904 29.460 -0.462 0.000 1.120 214 W HN 0.167 nan 8.180 nan 0.000 0.536 215 W N -1.047 120.444 121.300 0.319 0.000 2.865 215 W HA 0.473 5.155 4.660 0.036 0.000 0.300 215 W C 1.519 178.277 176.519 0.397 0.000 1.096 215 W CA 0.603 58.153 57.345 0.342 0.000 1.524 215 W CB -0.630 29.064 29.460 0.390 0.000 0.991 215 W HN 0.018 nan 8.180 nan 0.000 0.571 216 G N 1.275 110.396 108.800 0.534 0.000 2.633 216 G HA2 0.231 4.212 3.960 0.036 0.000 0.263 216 G HA3 0.231 4.212 3.960 0.036 0.000 0.263 216 G C 0.399 175.677 174.900 0.630 0.000 1.310 216 G CA 0.541 45.907 45.100 0.444 0.000 0.914 216 G HN 1.275 nan 8.290 nan 0.000 0.569 217 G N -2.910 106.148 108.800 0.430 0.000 2.675 217 G HA2 0.229 4.211 3.960 0.036 0.000 0.686 217 G HA3 0.229 4.211 3.960 0.036 0.000 0.686 217 G C -0.155 174.986 174.900 0.401 0.000 1.215 217 G CA 0.485 45.815 45.100 0.384 0.000 0.777 217 G HN 2.186 nan 8.290 nan 0.000 0.638 218 W N 1.686 123.052 121.300 0.111 0.000 2.231 218 W HA 0.482 5.163 4.660 0.035 0.000 0.341 218 W C 0.444 177.053 176.519 0.150 0.000 1.298 218 W CA 1.395 58.797 57.345 0.095 0.000 1.266 218 W CB 0.485 29.962 29.460 0.028 0.000 1.172 218 W HN 1.482 nan 8.180 nan 0.000 0.568 219 A N 5.512 128.127 122.820 -0.341 0.000 2.520 219 A HA 0.680 5.022 4.320 0.036 0.000 0.298 219 A C -1.981 175.175 177.584 -0.713 0.000 1.051 219 A CA -0.709 51.201 52.037 -0.211 0.000 0.690 219 A CB 1.832 20.975 19.000 0.238 0.000 1.281 219 A HN 0.874 nan 8.150 nan 0.000 0.402 220 V N 0.817 120.448 119.914 -0.471 0.000 2.925 220 V HA 0.893 5.035 4.120 0.036 0.000 0.311 220 V C 0.134 176.149 176.094 -0.130 0.000 1.104 220 V CA 0.372 62.369 62.300 -0.505 0.000 0.954 220 V CB 2.263 33.577 31.823 -0.849 0.000 1.022 220 V HN 1.693 nan 8.190 nan 0.000 0.427 221 G N 2.562 111.325 108.800 -0.062 0.000 2.452 221 G HA2 0.514 4.496 3.960 0.036 0.000 0.324 221 G HA3 0.514 4.496 3.960 0.036 0.000 0.324 221 G C -0.818 174.014 174.900 -0.114 0.000 1.214 221 G CA -0.406 44.672 45.100 -0.036 0.000 0.947 221 G HN 0.771 nan 8.290 nan 0.000 0.478 222 E N 1.692 121.928 120.200 0.060 0.000 1.861 222 E HA 0.102 4.474 4.350 0.036 0.000 0.263 222 E C -1.278 175.340 176.600 0.030 0.000 1.137 222 E CA -0.545 56.035 56.400 0.299 0.000 0.944 222 E CB 0.386 30.295 29.700 0.349 0.000 1.092 222 E HN 0.418 nan 8.360 nan 0.000 0.420 223 Y N 5.554 125.770 120.300 -0.140 0.000 2.841 223 Y HA 0.142 4.714 4.550 0.037 0.000 0.329 223 Y C -0.949 174.878 175.900 -0.122 0.000 1.062 223 Y CA -1.152 56.767 58.100 -0.302 0.000 1.281 223 Y CB 0.272 38.417 38.460 -0.525 0.000 1.147 223 Y HN 0.495 nan 8.280 nan 0.000 0.521 224 W N 7.857 128.905 121.300 -0.420 0.000 2.581 224 W HA 0.288 4.969 4.660 0.036 0.000 0.359 224 W C -0.837 175.455 176.519 -0.380 0.000 1.167 224 W CA -0.029 56.822 57.345 -0.823 0.000 1.517 224 W CB -0.230 28.738 29.460 -0.821 0.000 1.519 224 W HN 0.597 nan 8.180 nan 0.000 0.431 225 D N 2.253 122.799 120.400 0.243 0.000 2.622 225 D HA 0.082 4.744 4.640 0.036 0.000 0.255 225 D C 0.669 177.168 176.300 0.331 0.000 1.246 225 D CA -0.130 54.029 54.000 0.265 0.000 0.795 225 D CB 1.599 42.586 40.800 0.311 0.000 1.369 225 D HN 0.113 nan 8.370 nan 0.000 0.425 226 T N -1.527 113.169 114.554 0.237 0.000 3.022 226 T HA 0.103 4.475 4.350 0.036 0.000 0.250 226 T C 0.795 175.594 174.700 0.165 0.000 1.060 226 T CA -0.249 61.990 62.100 0.232 0.000 1.013 226 T CB 0.030 68.963 68.868 0.110 0.000 0.982 226 T HN 0.227 nan 8.240 nan 0.000 0.508 227 N N 2.279 121.062 118.700 0.138 0.000 2.415 227 N HA 0.096 4.857 4.740 0.036 0.000 0.250 227 N C 1.247 176.806 175.510 0.082 0.000 1.127 227 N CA 0.003 53.111 53.050 0.097 0.000 0.945 227 N CB 1.154 39.693 38.487 0.086 0.000 1.196 227 N HN 0.016 nan 8.380 nan 0.000 0.499 228 V N 3.657 123.617 119.914 0.076 0.000 2.380 228 V HA -0.278 3.863 4.120 0.036 0.000 0.251 228 V C 1.508 177.611 176.094 0.014 0.000 1.063 228 V CA 1.818 64.150 62.300 0.053 0.000 1.055 228 V CB -0.418 31.439 31.823 0.056 0.000 0.657 228 V HN 0.579 nan 8.190 nan 0.000 0.455 229 D N 0.187 120.603 120.400 0.026 0.000 2.123 229 D HA -0.127 4.534 4.640 0.036 0.000 0.196 229 D C 2.205 178.496 176.300 -0.016 0.000 0.992 229 D CA 1.627 55.640 54.000 0.021 0.000 0.833 229 D CB -0.364 40.458 40.800 0.037 0.000 0.954 229 D HN 0.449 nan 8.370 nan 0.000 0.455 230 A N -0.073 122.731 122.820 -0.027 0.000 1.902 230 A HA -0.123 4.219 4.320 0.036 0.000 0.217 230 A C 2.074 179.433 177.584 -0.374 0.000 1.181 230 A CA 0.991 52.971 52.037 -0.096 0.000 0.623 230 A CB -0.712 18.306 19.000 0.030 0.000 0.818 230 A HN 0.156 nan 8.150 nan 0.000 0.443 231 L N -0.482 120.526 121.223 -0.359 0.000 2.017 231 L HA -0.130 4.231 4.340 0.036 0.000 0.208 231 L C 2.501 179.205 176.870 -0.276 0.000 1.073 231 L CA 1.435 56.009 54.840 -0.443 0.000 0.745 231 L CB -0.555 41.418 42.059 -0.144 0.000 0.894 231 L HN 0.356 nan 8.230 nan 0.000 0.432 232 L N -1.699 119.396 121.223 -0.213 0.000 2.141 232 L HA -0.193 4.169 4.340 0.036 0.000 0.209 232 L C 2.706 179.372 176.870 -0.340 0.000 1.094 232 L CA 1.173 55.801 54.840 -0.354 0.000 0.763 232 L CB -0.502 41.437 42.059 -0.199 0.000 0.908 232 L HN 0.315 nan 8.230 nan 0.000 0.437 233 S N -0.591 115.044 115.700 -0.109 0.000 2.356 233 S HA -0.269 4.222 4.470 0.036 0.000 0.223 233 S C 1.745 176.327 174.600 -0.030 0.000 1.032 233 S CA 1.415 59.619 58.200 0.006 0.000 1.005 233 S CB -0.388 62.826 63.200 0.024 0.000 0.867 233 S HN 0.560 nan 8.310 nan 0.000 0.449 234 W N 1.901 123.033 121.300 -0.279 0.000 2.381 234 W HA 0.055 4.736 4.660 0.035 0.000 0.301 234 W C 2.401 178.777 176.519 -0.239 0.000 1.205 234 W CA 1.386 58.584 57.345 -0.245 0.000 1.285 234 W CB -0.689 28.550 29.460 -0.368 0.000 1.133 234 W HN 0.376 nan 8.180 nan 0.000 0.521 235 A N -0.273 122.487 122.820 -0.100 0.000 1.865 235 A HA -0.256 4.086 4.320 0.036 0.000 0.217 235 A C 1.851 179.215 177.584 -0.366 0.000 1.191 235 A CA 1.967 53.843 52.037 -0.267 0.000 0.623 235 A CB -1.583 17.203 19.000 -0.356 0.000 0.826 235 A HN 0.565 nan 8.150 nan 0.000 0.444 236 Y N -0.843 119.362 120.300 -0.159 0.000 2.200 236 Y HA -0.171 4.400 4.550 0.035 0.000 0.290 236 Y C 2.603 178.375 175.900 -0.213 0.000 1.137 236 Y CA 1.258 59.265 58.100 -0.154 0.000 1.163 236 Y CB -0.077 38.327 38.460 -0.093 0.000 0.988 236 Y HN 0.443 nan 8.280 nan 0.000 0.518 237 E N 0.296 120.420 120.200 -0.126 0.000 2.107 237 E HA -0.175 4.196 4.350 0.036 0.000 0.191 237 E C 2.218 178.602 176.600 -0.360 0.000 0.982 237 E CA 1.360 57.642 56.400 -0.196 0.000 0.809 237 E CB 0.008 29.602 29.700 -0.176 0.000 0.756 237 E HN 0.454 nan 8.360 nan 0.000 0.459 238 S N -1.311 113.975 115.700 -0.689 0.000 2.414 238 S HA 0.093 4.585 4.470 0.036 0.000 0.227 238 S C 1.683 175.968 174.600 -0.525 0.000 1.022 238 S CA 0.808 58.504 58.200 -0.840 0.000 0.958 238 S CB 0.380 62.543 63.200 -1.729 0.000 0.797 238 S HN 0.452 nan 8.310 nan 0.000 0.493 239 G N 0.732 109.292 108.800 -0.400 0.000 2.175 239 G HA2 0.009 3.990 3.960 0.036 0.000 0.244 239 G HA3 0.009 3.990 3.960 0.036 0.000 0.244 239 G C 0.156 174.924 174.900 -0.221 0.000 0.982 239 G CA 0.062 45.028 45.100 -0.223 0.000 0.641 239 G HN 1.241 nan 8.290 nan 0.000 0.527 240 A N -0.435 122.191 122.820 -0.324 0.000 2.282 240 A HA 0.865 5.207 4.320 0.036 0.000 0.324 240 A C 0.447 177.920 177.584 -0.185 0.000 1.119 240 A CA -0.312 51.584 52.037 -0.235 0.000 0.880 240 A CB 1.006 19.911 19.000 -0.158 0.000 1.294 240 A HN 0.285 nan 8.150 nan 0.000 0.493 241 K N -0.841 119.404 120.400 -0.258 0.000 2.179 241 K HA 0.577 4.919 4.320 0.036 0.000 0.238 241 K C -0.601 175.914 176.600 -0.142 0.000 1.033 241 K CA -0.395 55.751 56.287 -0.235 0.000 0.926 241 K CB 1.190 33.459 32.500 -0.386 0.000 1.151 241 K HN 0.705 nan 8.250 nan 0.000 0.492 242 V N -1.605 118.226 119.914 -0.139 0.000 2.925 242 V HA 0.457 4.599 4.120 0.036 0.000 0.311 242 V C -0.862 175.169 176.094 -0.104 0.000 1.104 242 V CA -1.209 61.031 62.300 -0.100 0.000 0.954 242 V CB 1.042 32.887 31.823 0.036 0.000 1.022 242 V HN 0.466 nan 8.190 nan 0.000 0.427 243 F N 1.634 121.620 119.950 0.059 0.000 2.538 243 F HA 0.296 4.845 4.527 0.036 0.000 0.371 243 F C 1.191 177.069 175.800 0.129 0.000 1.087 243 F CA 0.149 58.152 58.000 0.004 0.000 1.250 243 F CB 0.360 39.167 39.000 -0.322 0.000 1.110 243 F HN 0.677 nan 8.300 nan 0.000 0.570 244 D N 4.075 124.671 120.400 0.327 0.000 2.671 244 D HA 0.005 4.667 4.640 0.036 0.000 0.228 244 D C 1.163 177.553 176.300 0.149 0.000 1.102 244 D CA 0.279 54.405 54.000 0.210 0.000 1.044 244 D CB -0.442 40.427 40.800 0.115 0.000 1.113 244 D HN 0.363 nan 8.370 nan 0.000 0.480 245 F N 1.043 121.152 119.950 0.265 0.000 2.171 245 F HA -0.069 4.480 4.527 0.036 0.000 0.300 245 F C -0.538 175.396 175.800 0.224 0.000 1.090 245 F CA 0.690 58.808 58.000 0.196 0.000 1.293 245 F CB -1.122 38.025 39.000 0.245 0.000 1.013 245 F HN 0.335 nan 8.300 nan 0.000 0.486 246 P HA -0.202 nan 4.420 nan 0.000 0.215 246 P C 1.913 179.299 177.300 0.144 0.000 1.153 246 P CA 1.186 64.468 63.100 0.303 0.000 0.853 246 P CB -0.029 31.796 31.700 0.209 0.000 0.788 247 L N -1.652 119.597 121.223 0.043 0.000 2.046 247 L HA -0.170 4.192 4.340 0.036 0.000 0.208 247 L C 2.372 179.130 176.870 -0.185 0.000 1.077 247 L CA 1.710 56.503 54.840 -0.078 0.000 0.747 247 L CB -1.563 40.462 42.059 -0.056 0.000 0.896 247 L HN -0.081 nan 8.230 nan 0.000 0.432 248 Y N -0.516 119.521 120.300 -0.438 0.000 2.081 248 Y HA -0.370 4.201 4.550 0.036 0.000 0.280 248 Y C 2.289 177.913 175.900 -0.461 0.000 1.163 248 Y CA 2.299 59.995 58.100 -0.673 0.000 1.135 248 Y CB -0.884 36.940 38.460 -1.059 0.000 0.970 248 Y HN 0.304 nan 8.280 nan 0.000 0.498 249 Y N 0.477 120.658 120.300 -0.198 0.000 2.242 249 Y HA -0.171 4.400 4.550 0.035 0.000 0.291 249 Y C 2.360 178.102 175.900 -0.263 0.000 1.137 249 Y CA 1.599 59.553 58.100 -0.244 0.000 1.181 249 Y CB -0.446 38.010 38.460 -0.007 0.000 0.989 249 Y HN 0.036 nan 8.280 nan 0.000 0.527 250 K N -0.236 120.101 120.400 -0.105 0.000 2.103 250 K HA -0.081 4.261 4.320 0.036 0.000 0.204 250 K C 2.021 178.367 176.600 -0.423 0.000 1.052 250 K CA 1.113 57.270 56.287 -0.215 0.000 0.945 250 K CB -0.518 31.863 32.500 -0.199 0.000 0.722 250 K HN 0.425 nan 8.250 nan 0.000 0.443 251 M N 0.630 119.922 119.600 -0.514 0.000 2.159 251 M HA -0.180 4.321 4.480 0.036 0.000 0.263 251 M C 1.706 177.675 176.300 -0.552 0.000 1.063 251 M CA 1.525 56.372 55.300 -0.755 0.000 1.110 251 M CB -0.370 31.940 32.600 -0.483 0.000 1.374 251 M HN 0.038 nan 8.290 nan 0.000 0.411 252 D N 0.453 120.613 120.400 -0.400 0.000 2.117 252 D HA -0.164 4.498 4.640 0.036 0.000 0.198 252 D C 1.906 178.086 176.300 -0.200 0.000 0.982 252 D CA 1.192 55.032 54.000 -0.267 0.000 0.828 252 D CB 0.090 40.707 40.800 -0.305 0.000 0.967 252 D HN 0.172 nan 8.370 nan 0.000 0.464 253 E N 0.054 120.125 120.200 -0.215 0.000 2.085 253 E HA -0.185 4.187 4.350 0.036 0.000 0.194 253 E C 1.908 178.387 176.600 -0.201 0.000 0.994 253 E CA 1.172 57.470 56.400 -0.170 0.000 0.801 253 E CB -0.282 29.322 29.700 -0.159 0.000 0.743 253 E HN 0.404 nan 8.360 nan 0.000 0.453 254 A N 0.471 123.083 122.820 -0.346 0.000 1.843 254 A HA -0.001 4.341 4.320 0.036 0.000 0.213 254 A C 2.072 179.545 177.584 -0.185 0.000 1.239 254 A CA 0.610 52.424 52.037 -0.371 0.000 0.606 254 A CB -1.047 17.528 19.000 -0.708 0.000 0.903 254 A HN 0.200 nan 8.150 nan 0.000 0.455 255 F N -0.013 119.849 119.950 -0.146 0.000 2.269 255 F HA -0.133 4.415 4.527 0.035 0.000 0.301 255 F C 1.313 177.055 175.800 -0.097 0.000 1.082 255 F CA 0.757 58.683 58.000 -0.123 0.000 1.360 255 F CB -0.025 38.899 39.000 -0.128 0.000 1.041 255 F HN 0.173 nan 8.300 nan 0.000 0.512 256 D N -0.784 119.664 120.400 0.080 0.000 2.340 256 D HA 0.000 4.662 4.640 0.036 0.000 0.217 256 D C 0.505 176.817 176.300 0.020 0.000 1.081 256 D CA 0.412 54.448 54.000 0.060 0.000 0.842 256 D CB -0.166 40.667 40.800 0.055 0.000 0.934 256 D HN 0.239 nan 8.370 nan 0.000 0.511 257 N N 0.367 119.067 118.700 -0.001 0.000 2.471 257 N HA -0.014 4.748 4.740 0.036 0.000 0.270 257 N C -0.893 174.613 175.510 -0.007 0.000 1.490 257 N CA -0.174 52.869 53.050 -0.011 0.000 0.850 257 N CB -0.124 38.344 38.487 -0.031 0.000 1.411 257 N HN -0.193 nan 8.380 nan 0.000 0.488 258 N N 1.289 119.996 118.700 0.011 0.000 2.699 258 N HA -0.222 4.540 4.740 0.036 0.000 0.256 258 N C -0.861 174.657 175.510 0.015 0.000 0.993 258 N CA 0.746 53.812 53.050 0.026 0.000 0.759 258 N CB -1.247 37.258 38.487 0.029 0.000 0.906 258 N HN 0.486 nan 8.380 nan 0.000 0.541 259 N N 0.312 119.004 118.700 -0.014 0.000 2.672 259 N HA 0.170 4.932 4.740 0.036 0.000 0.295 259 N C 0.704 176.162 175.510 -0.086 0.000 1.924 259 N CA -0.384 52.640 53.050 -0.043 0.000 0.851 259 N CB 0.229 38.673 38.487 -0.071 0.000 1.281 259 N HN 0.069 nan 8.380 nan 0.000 0.494 260 I N 1.019 121.569 120.570 -0.033 0.000 2.194 260 I HA -0.152 4.040 4.170 0.036 0.000 0.246 260 I C -0.798 175.224 176.117 -0.158 0.000 1.093 260 I CA 1.383 62.644 61.300 -0.066 0.000 1.355 260 I CB -1.879 36.171 38.000 0.084 0.000 1.046 260 I HN 0.315 nan 8.210 nan 0.000 0.413 261 P HA -0.155 nan 4.420 nan 0.000 0.217 261 P C 1.674 178.870 177.300 -0.172 0.000 1.148 261 P CA 1.954 64.943 63.100 -0.185 0.000 0.828 261 P CB -0.001 31.693 31.700 -0.010 0.000 0.783 262 A N -0.965 121.765 122.820 -0.151 0.000 1.933 262 A HA -0.177 4.164 4.320 0.036 0.000 0.218 262 A C 2.086 179.574 177.584 -0.161 0.000 1.175 262 A CA 1.421 53.375 52.037 -0.139 0.000 0.628 262 A CB -1.514 17.394 19.000 -0.153 0.000 0.814 262 A HN 0.175 nan 8.150 nan 0.000 0.444 263 L N -0.296 120.760 121.223 -0.279 0.000 2.095 263 L HA -0.024 4.338 4.340 0.036 0.000 0.204 263 L C 2.343 179.040 176.870 -0.290 0.000 1.080 263 L CA 1.659 56.278 54.840 -0.367 0.000 0.759 263 L CB -0.527 41.166 42.059 -0.611 0.000 0.914 263 L HN 0.128 nan 8.230 nan 0.000 0.439 264 V N -0.708 119.024 119.914 -0.302 0.000 2.287 264 V HA -0.352 3.790 4.120 0.036 0.000 0.248 264 V C 2.332 178.307 176.094 -0.199 0.000 1.053 264 V CA 2.267 64.379 62.300 -0.313 0.000 1.027 264 V CB -1.068 30.367 31.823 -0.646 0.000 0.646 264 V HN 0.603 nan 8.190 nan 0.000 0.447 265 Y N 1.263 121.414 120.300 -0.250 0.000 2.128 265 Y HA -0.254 4.318 4.550 0.038 0.000 0.284 265 Y C 2.417 178.248 175.900 -0.115 0.000 1.154 265 Y CA 1.762 59.770 58.100 -0.153 0.000 1.149 265 Y CB -0.564 37.819 38.460 -0.127 0.000 0.976 265 Y HN 0.153 nan 8.280 nan 0.000 0.505 266 A N 0.256 123.075 122.820 -0.002 0.000 1.883 266 A HA -0.192 4.150 4.320 0.036 0.000 0.217 266 A C 2.271 179.785 177.584 -0.116 0.000 1.186 266 A CA 1.996 54.005 52.037 -0.047 0.000 0.624 266 A CB -1.208 17.763 19.000 -0.049 0.000 0.822 266 A HN 0.561 nan 8.150 nan 0.000 0.444 267 L N -1.053 120.093 121.223 -0.128 0.000 2.083 267 L HA -0.199 4.163 4.340 0.036 0.000 0.209 267 L C 2.856 179.678 176.870 -0.079 0.000 1.083 267 L CA 1.222 56.014 54.840 -0.080 0.000 0.752 267 L CB -0.462 41.550 42.059 -0.078 0.000 0.899 267 L HN 0.415 nan 8.230 nan 0.000 0.433 268 Q N -0.155 119.555 119.800 -0.150 0.000 2.245 268 Q HA -0.024 4.338 4.340 0.036 0.000 0.201 268 Q C 0.870 176.747 176.000 -0.206 0.000 0.955 268 Q CA 0.817 56.526 55.803 -0.158 0.000 0.870 268 Q CB 0.135 28.765 28.738 -0.181 0.000 0.945 268 Q HN 0.557 nan 8.270 nan 0.000 0.461 269 N N -0.091 118.421 118.700 -0.313 0.000 2.380 269 N HA 0.095 4.857 4.740 0.036 0.000 0.255 269 N C 0.178 175.606 175.510 -0.138 0.000 1.158 269 N CA 0.435 53.314 53.050 -0.286 0.000 0.878 269 N CB 1.011 39.173 38.487 -0.542 0.000 1.138 269 N HN 0.207 nan 8.380 nan 0.000 0.509 270 G N 1.637 110.388 108.800 -0.082 0.000 2.341 270 G HA2 -0.319 3.663 3.960 0.036 0.000 0.292 270 G HA3 -0.319 3.663 3.960 0.036 0.000 0.292 270 G C 0.549 175.446 174.900 -0.005 0.000 1.021 270 G CA 0.222 45.308 45.100 -0.023 0.000 0.905 270 G HN 0.484 nan 8.290 nan 0.000 0.508 271 Q N -0.404 119.387 119.800 -0.015 0.000 2.247 271 Q HA 0.190 4.552 4.340 0.036 0.000 0.205 271 Q C 1.065 177.086 176.000 0.036 0.000 0.896 271 Q CA 0.911 56.726 55.803 0.020 0.000 0.950 271 Q CB 0.461 29.220 28.738 0.034 0.000 1.054 271 Q HN 0.763 nan 8.270 nan 0.000 0.482 272 T N -5.073 109.501 114.554 0.033 0.000 2.883 272 T HA 0.322 4.694 4.350 0.036 0.000 0.301 272 T C 0.856 175.594 174.700 0.063 0.000 1.158 272 T CA -0.767 61.363 62.100 0.051 0.000 1.007 272 T CB 1.520 70.405 68.868 0.028 0.000 1.186 272 T HN -0.184 nan 8.240 nan 0.000 0.499 273 V N 1.752 121.713 119.914 0.077 0.000 2.358 273 V HA -0.088 4.054 4.120 0.036 0.000 0.246 273 V C 2.743 178.877 176.094 0.067 0.000 1.047 273 V CA 1.728 64.067 62.300 0.065 0.000 1.035 273 V CB -0.671 31.193 31.823 0.067 0.000 0.658 273 V HN 0.791 nan 8.190 nan 0.000 0.452 274 V N 1.266 121.231 119.914 0.084 0.000 2.392 274 V HA -0.223 3.919 4.120 0.036 0.000 0.249 274 V C 2.577 178.730 176.094 0.097 0.000 1.059 274 V CA 2.635 64.992 62.300 0.094 0.000 1.051 274 V CB -0.209 31.712 31.823 0.163 0.000 0.658 274 V HN 0.798 nan 8.190 nan 0.000 0.455 275 S N -1.113 114.651 115.700 0.107 0.000 2.522 275 S HA 0.020 4.512 4.470 0.036 0.000 0.227 275 S C 1.943 176.577 174.600 0.057 0.000 0.986 275 S CA 0.409 58.664 58.200 0.092 0.000 0.929 275 S CB -0.211 63.033 63.200 0.074 0.000 0.769 275 S HN 0.626 nan 8.310 nan 0.000 0.529 276 R N 0.764 121.302 120.500 0.063 0.000 2.062 276 R HA 0.235 4.597 4.340 0.036 0.000 0.218 276 R C -0.281 176.083 176.300 0.107 0.000 1.161 276 R CA 0.906 57.051 56.100 0.075 0.000 0.994 276 R CB -0.073 30.273 30.300 0.077 0.000 0.888 276 R HN 0.332 nan 8.270 nan 0.000 0.442 277 D N 0.234 120.702 120.400 0.114 0.000 2.330 277 D HA 0.145 4.807 4.640 0.036 0.000 0.249 277 D C -2.023 174.335 176.300 0.097 0.000 1.306 277 D CA -1.962 52.145 54.000 0.178 0.000 0.956 277 D CB 1.706 42.654 40.800 0.247 0.000 1.261 277 D HN -0.087 nan 8.370 nan 0.000 0.544 278 P HA -0.088 nan 4.420 nan 0.000 0.222 278 P C 1.221 178.362 177.300 -0.265 0.000 1.147 278 P CA 0.558 63.528 63.100 -0.217 0.000 0.790 278 P CB 0.005 31.458 31.700 -0.412 0.000 0.780 279 F N 0.127 120.101 119.950 0.039 0.000 2.661 279 F HA 0.089 4.637 4.527 0.035 0.000 0.298 279 F C 2.112 177.922 175.800 0.015 0.000 1.137 279 F CA 0.703 58.726 58.000 0.038 0.000 1.454 279 F CB -0.411 38.613 39.000 0.039 0.000 1.103 279 F HN -0.194 nan 8.300 nan 0.000 0.577 280 K N 0.256 120.744 120.400 0.146 0.000 2.358 280 K HA 0.374 4.716 4.320 0.036 0.000 0.197 280 K C 0.281 176.878 176.600 -0.004 0.000 1.025 280 K CA 0.156 56.461 56.287 0.030 0.000 1.104 280 K CB 0.375 32.854 32.500 -0.036 0.000 0.855 280 K HN 0.065 nan 8.250 nan 0.000 0.531 281 A N 1.418 124.255 122.820 0.028 0.000 2.260 281 A HA 0.468 4.810 4.320 0.036 0.000 0.308 281 A C -0.284 177.346 177.584 0.078 0.000 1.254 281 A CA -0.452 51.613 52.037 0.047 0.000 0.874 281 A CB 0.771 19.809 19.000 0.063 0.000 1.153 281 A HN -0.066 nan 8.150 nan 0.000 0.527 282 V N 4.087 124.053 119.914 0.086 0.000 2.311 282 V HA 0.358 4.499 4.120 0.036 0.000 0.275 282 V C 0.694 176.969 176.094 0.303 0.000 1.022 282 V CA -0.143 62.255 62.300 0.163 0.000 0.830 282 V CB 0.936 32.765 31.823 0.009 0.000 1.012 282 V HN 1.039 nan 8.190 nan 0.000 0.452 283 T N 2.537 117.249 114.554 0.263 0.000 2.899 283 T HA 0.835 5.207 4.350 0.036 0.000 0.284 283 T C -0.616 174.281 174.700 0.329 0.000 1.004 283 T CA -0.426 61.815 62.100 0.235 0.000 1.043 283 T CB 1.530 70.482 68.868 0.139 0.000 1.013 283 T HN 0.684 nan 8.240 nan 0.000 0.518 284 F N -1.479 118.460 119.950 -0.018 0.000 2.719 284 F HA 0.638 5.187 4.527 0.037 0.000 0.309 284 F C -0.404 175.311 175.800 -0.142 0.000 1.138 284 F CA -1.486 56.464 58.000 -0.083 0.000 0.943 284 F CB 0.632 39.514 39.000 -0.197 0.000 1.304 284 F HN 0.268 nan 8.300 nan 0.000 0.445 285 V N 0.824 120.637 119.914 -0.167 0.000 3.431 285 V HA 0.702 4.844 4.120 0.036 0.000 0.253 285 V C 0.633 176.701 176.094 -0.044 0.000 1.184 285 V CA 0.817 62.942 62.300 -0.292 0.000 1.104 285 V CB 0.306 31.646 31.823 -0.804 0.000 0.799 285 V HN 1.189 nan 8.190 nan 0.000 0.462 286 A N 1.002 123.841 122.820 0.033 0.000 2.597 286 A HA 0.721 5.063 4.320 0.036 0.000 0.292 286 A C -1.230 175.991 177.584 -0.605 0.000 1.057 286 A CA -0.330 51.595 52.037 -0.186 0.000 0.674 286 A CB 1.545 20.424 19.000 -0.202 0.000 1.278 286 A HN 0.374 nan 8.150 nan 0.000 0.416 287 N N -1.001 117.155 118.700 -0.906 0.000 3.157 287 N HA 0.356 5.118 4.740 0.036 0.000 0.291 287 N C 0.508 175.545 175.510 -0.788 0.000 1.515 287 N CA -0.068 52.401 53.050 -0.969 0.000 0.807 287 N CB 0.161 38.151 38.487 -0.829 0.000 1.672 287 N HN 0.719 nan 8.380 nan 0.000 0.592 288 H N -1.871 116.982 119.070 -0.361 0.000 2.546 288 H HA 0.141 4.719 4.556 0.036 0.000 0.277 288 H C -0.506 174.842 175.328 0.034 0.000 1.004 288 H CA 0.933 57.027 56.048 0.077 0.000 1.231 288 H CB -0.087 29.849 29.762 0.291 0.000 1.382 288 H HN 0.540 nan 8.280 nan 0.000 0.580 289 D N 0.480 120.528 120.400 -0.587 0.000 2.324 289 D HA 0.034 4.696 4.640 0.036 0.000 0.212 289 D C 0.364 176.631 176.300 -0.055 0.000 0.984 289 D CA 0.791 54.583 54.000 -0.347 0.000 0.885 289 D CB 0.817 41.453 40.800 -0.274 0.000 0.996 289 D HN 0.334 nan 8.370 nan 0.000 0.505 290 T N -0.311 114.163 114.554 -0.134 0.000 2.956 290 T HA 0.329 4.701 4.350 0.036 0.000 0.312 290 T C -2.237 172.475 174.700 0.019 0.000 1.151 290 T CA -0.641 61.496 62.100 0.063 0.000 1.024 290 T CB 1.918 70.922 68.868 0.227 0.000 1.140 290 T HN -0.247 nan 8.240 nan 0.000 0.473 291 D N 3.731 124.235 120.400 0.173 0.000 2.934 291 D HA 0.190 4.852 4.640 0.036 0.000 0.249 291 D C 0.979 177.405 176.300 0.210 0.000 1.293 291 D CA -0.337 53.769 54.000 0.177 0.000 0.812 291 D CB -0.026 40.869 40.800 0.160 0.000 1.439 291 D HN 0.643 nan 8.370 nan 0.000 0.555 292 I N -1.522 119.185 120.570 0.227 0.000 3.783 292 I HA 0.400 4.592 4.170 0.036 0.000 0.310 292 I C 0.258 176.425 176.117 0.083 0.000 1.274 292 I CA -0.051 61.332 61.300 0.139 0.000 1.294 292 I CB 0.231 38.294 38.000 0.105 0.000 1.051 292 I HN 0.020 nan 8.210 nan 0.000 0.435 293 I N 1.864 122.456 120.570 0.036 0.000 2.322 293 I HA 0.001 4.192 4.170 0.036 0.000 0.292 293 I C 0.703 176.887 176.117 0.113 0.000 1.060 293 I CA -0.197 61.121 61.300 0.029 0.000 1.309 293 I CB 0.855 38.821 38.000 -0.056 0.000 1.415 293 I HN 0.452 nan 8.210 nan 0.000 0.492 294 W N 6.535 127.846 121.300 0.018 0.000 2.576 294 W HA 0.065 4.746 4.660 0.036 0.000 0.275 294 W C 0.410 176.990 176.519 0.101 0.000 1.241 294 W CA 0.390 57.759 57.345 0.040 0.000 1.328 294 W CB 0.232 29.711 29.460 0.031 0.000 1.092 294 W HN 0.485 nan 8.180 nan 0.000 0.586 295 N N 1.917 120.788 118.700 0.285 0.000 3.245 295 N HA 0.002 4.764 4.740 0.036 0.000 0.296 295 N C 0.887 176.494 175.510 0.163 0.000 1.254 295 N CA -0.121 53.108 53.050 0.299 0.000 1.190 295 N CB 0.351 38.963 38.487 0.207 0.000 1.460 295 N HN 0.007 nan 8.380 nan 0.000 0.538 296 K N 0.105 120.534 120.400 0.048 0.000 2.283 296 K HA -0.147 4.195 4.320 0.036 0.000 0.202 296 K C 0.765 177.344 176.600 -0.035 0.000 1.048 296 K CA 1.099 57.346 56.287 -0.065 0.000 0.948 296 K CB 0.039 32.475 32.500 -0.107 0.000 0.742 296 K HN 0.477 nan 8.250 nan 0.000 0.458 297 Y N 0.573 120.989 120.300 0.193 0.000 2.163 297 Y HA -0.127 4.444 4.550 0.036 0.000 0.288 297 Y C -0.716 175.198 175.900 0.023 0.000 1.136 297 Y CA 1.038 59.268 58.100 0.217 0.000 1.147 297 Y CB -1.203 37.490 38.460 0.389 0.000 0.987 297 Y HN 0.085 nan 8.280 nan 0.000 0.509 298 P HA -0.163 nan 4.420 nan 0.000 0.217 298 P C 1.311 178.267 177.300 -0.573 0.000 1.150 298 P CA 2.129 65.040 63.100 -0.315 0.000 0.832 298 P CB -0.100 31.271 31.700 -0.549 0.000 0.787 299 A N -1.348 121.230 122.820 -0.403 0.000 1.858 299 A HA -0.229 4.113 4.320 0.036 0.000 0.216 299 A C 2.053 179.586 177.584 -0.085 0.000 1.190 299 A CA 1.548 53.485 52.037 -0.168 0.000 0.617 299 A CB -1.943 16.987 19.000 -0.116 0.000 0.827 299 A HN 0.110 nan 8.150 nan 0.000 0.443 300 Y N -0.140 120.123 120.300 -0.062 0.000 2.242 300 Y HA -0.018 4.554 4.550 0.036 0.000 0.291 300 Y C 2.890 178.734 175.900 -0.094 0.000 1.137 300 Y CA 0.561 58.629 58.100 -0.054 0.000 1.181 300 Y CB -0.592 37.810 38.460 -0.097 0.000 0.989 300 Y HN 0.332 nan 8.280 nan 0.000 0.527 301 A N -0.716 122.032 122.820 -0.120 0.000 1.933 301 A HA -0.213 4.129 4.320 0.036 0.000 0.218 301 A C 2.125 179.724 177.584 0.026 0.000 1.175 301 A CA 1.497 53.352 52.037 -0.304 0.000 0.628 301 A CB -1.185 17.291 19.000 -0.874 0.000 0.814 301 A HN 0.496 nan 8.150 nan 0.000 0.444 302 F N 1.225 121.171 119.950 -0.007 0.000 2.098 302 F HA -0.074 4.473 4.527 0.033 0.000 0.294 302 F C 2.038 177.974 175.800 0.227 0.000 1.107 302 F CA 1.752 59.871 58.000 0.199 0.000 1.234 302 F CB -0.203 38.938 39.000 0.236 0.000 1.002 302 F HN 0.293 nan 8.300 nan 0.000 0.472 303 I N -1.160 119.559 120.570 0.248 0.000 2.756 303 I HA -0.135 4.056 4.170 0.036 0.000 0.262 303 I C 1.493 177.691 176.117 0.134 0.000 1.225 303 I CA 1.353 62.743 61.300 0.149 0.000 1.472 303 I CB -0.598 37.500 38.000 0.164 0.000 1.094 303 I HN 0.190 nan 8.210 nan 0.000 0.454 304 L N 1.112 122.428 121.223 0.155 0.000 2.567 304 L HA 0.088 4.449 4.340 0.036 0.000 0.225 304 L C 1.980 178.996 176.870 0.242 0.000 1.119 304 L CA 0.986 55.941 54.840 0.191 0.000 0.871 304 L CB -0.110 42.039 42.059 0.151 0.000 1.036 304 L HN 0.495 nan 8.230 nan 0.000 0.459 305 T N -5.488 109.170 114.554 0.174 0.000 2.975 305 T HA 0.074 4.446 4.350 0.036 0.000 0.261 305 T C 0.296 175.120 174.700 0.207 0.000 0.984 305 T CA -0.179 62.027 62.100 0.177 0.000 0.911 305 T CB -0.014 68.958 68.868 0.173 0.000 1.127 305 T HN -0.015 nan 8.240 nan 0.000 0.514 306 Y N 2.145 122.372 120.300 -0.121 0.000 2.418 306 Y HA 0.546 5.116 4.550 0.033 0.000 0.327 306 Y C 0.534 176.299 175.900 -0.224 0.000 1.309 306 Y CA -1.150 56.712 58.100 -0.396 0.000 1.423 306 Y CB 0.884 38.665 38.460 -1.132 0.000 1.423 306 Y HN 0.087 nan 8.280 nan 0.000 0.532 307 E N 0.650 120.426 120.200 -0.707 0.000 2.391 307 E HA 0.434 4.806 4.350 0.036 0.000 0.255 307 E C -0.118 176.430 176.600 -0.086 0.000 1.187 307 E CA 0.617 56.780 56.400 -0.395 0.000 0.941 307 E CB 0.350 29.719 29.700 -0.551 0.000 1.010 307 E HN 0.918 nan 8.360 nan 0.000 0.458 308 G N 0.532 109.283 108.800 -0.080 0.000 2.498 308 G HA2 -0.186 3.796 3.960 0.036 0.000 0.651 308 G HA3 -0.186 3.796 3.960 0.036 0.000 0.651 308 G C -1.235 173.715 174.900 0.083 0.000 1.284 308 G CA -0.632 44.477 45.100 0.014 0.000 0.950 308 G HN 0.505 nan 8.290 nan 0.000 0.511 309 Q N 0.839 120.709 119.800 0.116 0.000 2.381 309 Q HA 0.583 4.945 4.340 0.036 0.000 0.263 309 Q C -2.353 173.722 176.000 0.125 0.000 1.030 309 Q CA -2.053 53.833 55.803 0.138 0.000 0.772 309 Q CB 2.271 31.135 28.738 0.209 0.000 1.232 309 Q HN 0.539 nan 8.270 nan 0.000 0.476 310 P HA 0.096 nan 4.420 nan 0.000 0.279 310 P C -0.916 176.431 177.300 0.078 0.000 1.239 310 P CA -0.246 62.888 63.100 0.056 0.000 0.789 310 P CB 1.497 33.176 31.700 -0.034 0.000 0.933 311 V N 4.865 124.893 119.914 0.190 0.000 2.487 311 V HA 0.361 4.503 4.120 0.036 0.000 0.298 311 V C 0.524 176.765 176.094 0.244 0.000 1.028 311 V CA -0.718 61.712 62.300 0.217 0.000 0.860 311 V CB 1.686 33.723 31.823 0.356 0.000 0.991 311 V HN 0.420 nan 8.190 nan 0.000 0.427 312 I N 4.793 125.439 120.570 0.126 0.000 2.331 312 I HA 0.324 4.516 4.170 0.036 0.000 0.292 312 I C -0.433 175.778 176.117 0.156 0.000 0.998 312 I CA -0.430 60.950 61.300 0.132 0.000 1.267 312 I CB 1.251 39.141 38.000 -0.184 0.000 1.386 312 I HN 0.505 nan 8.210 nan 0.000 0.476 313 F N 7.036 127.058 119.950 0.120 0.000 2.467 313 F HA 0.063 4.612 4.527 0.036 0.000 0.362 313 F C 0.863 176.673 175.800 0.016 0.000 1.090 313 F CA -0.400 57.628 58.000 0.046 0.000 1.202 313 F CB 0.348 39.419 39.000 0.118 0.000 1.113 313 F HN 0.412 nan 8.300 nan 0.000 0.541 314 Y N 5.231 125.277 120.300 -0.423 0.000 2.030 314 Y HA -0.367 4.205 4.550 0.036 0.000 0.272 314 Y C 2.615 178.265 175.900 -0.416 0.000 1.185 314 Y CA 2.718 60.620 58.100 -0.330 0.000 1.120 314 Y CB -0.247 38.145 38.460 -0.115 0.000 0.955 314 Y HN 0.697 nan 8.280 nan 0.000 0.495 315 R N 0.684 120.694 120.500 -0.816 0.000 2.127 315 R HA -0.169 4.192 4.340 0.036 0.000 0.238 315 R C 1.708 177.585 176.300 -0.705 0.000 1.134 315 R CA 2.119 57.624 56.100 -0.991 0.000 0.975 315 R CB -0.467 28.862 30.300 -1.619 0.000 0.865 315 R HN 0.456 nan 8.270 nan 0.000 0.447 316 D N -0.968 119.258 120.400 -0.290 0.000 2.149 316 D HA -0.139 4.523 4.640 0.036 0.000 0.201 316 D C 1.455 177.674 176.300 -0.135 0.000 0.972 316 D CA 1.015 55.018 54.000 0.005 0.000 0.835 316 D CB -0.193 40.768 40.800 0.268 0.000 0.966 316 D HN 0.227 nan 8.370 nan 0.000 0.476 317 F N 1.327 121.061 119.950 -0.359 0.000 2.234 317 F HA -0.029 4.519 4.527 0.036 0.000 0.296 317 F C 1.833 177.430 175.800 -0.338 0.000 1.089 317 F CA 0.906 58.686 58.000 -0.366 0.000 1.343 317 F CB 0.526 39.270 39.000 -0.427 0.000 1.040 317 F HN -0.236 nan 8.300 nan 0.000 0.498 318 E N -0.446 119.553 120.200 -0.335 0.000 2.498 318 E HA 0.086 4.458 4.350 0.036 0.000 0.203 318 E C 0.865 177.304 176.600 -0.267 0.000 1.013 318 E CA 0.275 56.472 56.400 -0.337 0.000 0.927 318 E CB 0.616 29.945 29.700 -0.617 0.000 1.012 318 E HN 0.591 nan 8.360 nan 0.000 0.482 319 E N -1.369 118.645 120.200 -0.310 0.000 3.823 319 E HA 0.036 4.407 4.350 0.036 0.000 0.225 319 E C 1.264 177.840 176.600 -0.041 0.000 1.257 319 E CA -0.227 56.031 56.400 -0.237 0.000 1.684 319 E CB 0.124 29.534 29.700 -0.484 0.000 1.550 319 E HN 0.069 nan 8.360 nan 0.000 0.709 320 W N 1.740 122.973 121.300 -0.111 0.000 2.494 320 W HA 0.251 4.932 4.660 0.036 0.000 0.286 320 W C 1.042 177.507 176.519 -0.091 0.000 1.218 320 W CA 0.395 57.684 57.345 -0.094 0.000 1.313 320 W CB -0.322 29.073 29.460 -0.109 0.000 1.105 320 W HN 0.013 nan 8.180 nan 0.000 0.561 321 L N 0.803 122.075 121.223 0.082 0.000 2.365 321 L HA 0.293 4.655 4.340 0.036 0.000 0.267 321 L C 0.823 177.665 176.870 -0.046 0.000 1.033 321 L CA -0.866 53.973 54.840 -0.002 0.000 0.802 321 L CB 0.330 42.264 42.059 -0.208 0.000 1.267 321 L HN -0.228 nan 8.230 nan 0.000 0.457 322 N N 1.560 120.278 118.700 0.031 0.000 2.416 322 N HA -0.050 4.712 4.740 0.036 0.000 0.271 322 N C 0.657 176.044 175.510 -0.205 0.000 1.245 322 N CA 0.269 53.281 53.050 -0.063 0.000 0.940 322 N CB 0.831 39.268 38.487 -0.083 0.000 1.175 322 N HN 0.595 nan 8.380 nan 0.000 0.483 323 K N 3.166 123.380 120.400 -0.309 0.000 2.032 323 K HA -0.179 4.163 4.320 0.036 0.000 0.209 323 K C 0.441 176.817 176.600 -0.373 0.000 1.048 323 K CA 1.482 57.434 56.287 -0.558 0.000 0.927 323 K CB 0.201 32.329 32.500 -0.620 0.000 0.712 323 K HN 0.526 nan 8.250 nan 0.000 0.441 324 D N 0.640 120.913 120.400 -0.210 0.000 2.149 324 D HA -0.157 4.505 4.640 0.036 0.000 0.198 324 D C 1.798 178.051 176.300 -0.079 0.000 0.990 324 D CA 1.014 54.946 54.000 -0.112 0.000 0.839 324 D CB 0.043 40.796 40.800 -0.079 0.000 0.948 324 D HN 0.112 nan 8.370 nan 0.000 0.460 325 K N 0.249 120.581 120.400 -0.113 0.000 2.155 325 K HA 0.023 4.365 4.320 0.036 0.000 0.203 325 K C 2.329 178.935 176.600 0.010 0.000 1.052 325 K CA 0.211 56.465 56.287 -0.055 0.000 0.948 325 K CB -0.365 32.047 32.500 -0.146 0.000 0.728 325 K HN 0.277 nan 8.250 nan 0.000 0.448 326 L N 0.330 121.512 121.223 -0.067 0.000 2.072 326 L HA -0.062 4.300 4.340 0.036 0.000 0.205 326 L C 2.382 179.321 176.870 0.116 0.000 1.079 326 L CA 0.827 55.646 54.840 -0.034 0.000 0.752 326 L CB -0.369 41.624 42.059 -0.110 0.000 0.906 326 L HN 0.047 nan 8.230 nan 0.000 0.436 327 I N 0.114 120.767 120.570 0.138 0.000 2.286 327 I HA -0.326 3.866 4.170 0.036 0.000 0.248 327 I C 2.510 178.756 176.117 0.215 0.000 1.115 327 I CA 1.334 62.767 61.300 0.222 0.000 1.392 327 I CB -0.469 37.634 38.000 0.172 0.000 1.065 327 I HN 0.447 nan 8.210 nan 0.000 0.418 328 N N 1.550 120.339 118.700 0.148 0.000 2.120 328 N HA -0.175 4.587 4.740 0.036 0.000 0.188 328 N C 2.040 177.699 175.510 0.249 0.000 1.024 328 N CA 1.349 54.499 53.050 0.168 0.000 0.852 328 N CB -0.011 38.531 38.487 0.090 0.000 1.003 328 N HN 0.321 nan 8.380 nan 0.000 0.424 329 L N 0.787 122.128 121.223 0.196 0.000 2.141 329 L HA -0.082 4.280 4.340 0.036 0.000 0.209 329 L C 2.388 179.383 176.870 0.209 0.000 1.094 329 L CA 0.608 55.560 54.840 0.186 0.000 0.763 329 L CB -0.232 41.894 42.059 0.112 0.000 0.908 329 L HN 0.191 nan 8.230 nan 0.000 0.437 330 I N -1.555 119.139 120.570 0.207 0.000 2.226 330 I HA -0.321 3.871 4.170 0.036 0.000 0.245 330 I C 2.365 178.648 176.117 0.277 0.000 1.100 330 I CA 1.558 62.978 61.300 0.201 0.000 1.374 330 I CB -0.367 37.738 38.000 0.175 0.000 1.057 330 I HN 0.402 nan 8.210 nan 0.000 0.413 331 W N 1.910 123.302 121.300 0.154 0.000 2.358 331 W HA -0.197 4.485 4.660 0.036 0.000 0.303 331 W C 2.289 178.870 176.519 0.102 0.000 1.208 331 W CA 1.618 59.013 57.345 0.083 0.000 1.274 331 W CB -0.150 29.301 29.460 -0.014 0.000 1.138 331 W HN -0.019 nan 8.180 nan 0.000 0.515 332 I N -0.444 120.339 120.570 0.356 0.000 2.226 332 I HA -0.386 3.806 4.170 0.036 0.000 0.245 332 I C 2.800 178.891 176.117 -0.044 0.000 1.100 332 I CA 1.800 63.188 61.300 0.147 0.000 1.374 332 I CB -1.013 37.114 38.000 0.212 0.000 1.057 332 I HN 0.162 nan 8.210 nan 0.000 0.413 333 H N 1.335 120.384 119.070 -0.035 0.000 2.319 333 H HA -0.206 4.372 4.556 0.037 0.000 0.299 333 H C 1.367 176.595 175.328 -0.167 0.000 1.092 333 H CA 2.201 58.210 56.048 -0.066 0.000 1.302 333 H CB -0.020 29.734 29.762 -0.014 0.000 1.373 333 H HN 0.286 nan 8.280 nan 0.000 0.497 334 D N -1.087 119.221 120.400 -0.154 0.000 2.317 334 D HA -0.011 4.651 4.640 0.036 0.000 0.211 334 D C 1.477 177.314 176.300 -0.771 0.000 0.966 334 D CA 0.787 54.558 54.000 -0.381 0.000 0.876 334 D CB -0.021 40.610 40.800 -0.282 0.000 0.927 334 D HN 0.579 nan 8.370 nan 0.000 0.519 335 H N -1.551 117.077 119.070 -0.737 0.000 2.681 335 H HA 0.344 4.922 4.556 0.036 0.000 0.268 335 H C 1.555 176.572 175.328 -0.519 0.000 0.967 335 H CA 0.398 55.965 56.048 -0.801 0.000 1.233 335 H CB 0.770 29.604 29.762 -1.547 0.000 1.445 335 H HN -0.009 nan 8.280 nan 0.000 0.494 336 L N -0.851 120.173 121.223 -0.332 0.000 2.624 336 L HA 0.414 4.775 4.340 0.036 0.000 0.222 336 L C 0.945 177.736 176.870 -0.132 0.000 1.046 336 L CA 0.099 54.830 54.840 -0.182 0.000 0.872 336 L CB 0.279 42.238 42.059 -0.167 0.000 1.190 336 L HN 0.025 nan 8.230 nan 0.000 0.487 337 A N 1.548 124.253 122.820 -0.192 0.000 2.899 337 A HA 0.525 4.867 4.320 0.036 0.000 0.287 337 A C 0.452 177.895 177.584 -0.234 0.000 1.715 337 A CA 0.407 52.336 52.037 -0.180 0.000 1.393 337 A CB -1.235 17.643 19.000 -0.202 0.000 1.070 337 A HN 0.287 nan 8.150 nan 0.000 0.587 338 G N -0.362 108.350 108.800 -0.146 0.000 2.642 338 G HA2 0.783 4.765 3.960 0.036 0.000 0.293 338 G HA3 0.783 4.765 3.960 0.036 0.000 0.293 338 G C 0.075 174.914 174.900 -0.101 0.000 1.341 338 G CA 0.038 45.052 45.100 -0.144 0.000 0.916 338 G HN 1.902 nan 8.290 nan 0.000 0.474 339 G N -0.370 108.367 108.800 -0.106 0.000 2.660 339 G HA2 0.293 4.275 3.960 0.036 0.000 0.215 339 G HA3 0.293 4.275 3.960 0.036 0.000 0.215 339 G C 0.483 175.313 174.900 -0.117 0.000 1.345 339 G CA 0.470 45.519 45.100 -0.085 0.000 0.877 339 G HN 2.149 nan 8.290 nan 0.000 0.549 340 S N -1.497 114.150 115.700 -0.087 0.000 2.634 340 S HA 0.738 5.230 4.470 0.036 0.000 0.261 340 S C 0.260 174.797 174.600 -0.106 0.000 1.271 340 S CA 0.752 58.890 58.200 -0.103 0.000 0.985 340 S CB 1.622 64.789 63.200 -0.054 0.000 0.968 340 S HN 1.423 nan 8.310 nan 0.000 0.568 341 T N 1.169 115.650 114.554 -0.123 0.000 2.863 341 T HA 0.628 5.000 4.350 0.036 0.000 0.285 341 T C -0.901 173.816 174.700 0.028 0.000 1.009 341 T CA -0.541 61.514 62.100 -0.076 0.000 0.989 341 T CB 1.650 70.353 68.868 -0.275 0.000 1.004 341 T HN 0.686 nan 8.240 nan 0.000 0.455 342 T N 3.572 118.198 114.554 0.119 0.000 2.847 342 T HA 0.403 4.775 4.350 0.036 0.000 0.291 342 T C -0.007 174.824 174.700 0.218 0.000 0.998 342 T CA -0.672 61.509 62.100 0.134 0.000 0.967 342 T CB 0.517 69.446 68.868 0.102 0.000 0.954 342 T HN 0.370 nan 8.240 nan 0.000 0.441 343 I N 4.151 124.846 120.570 0.208 0.000 2.533 343 I HA 0.093 4.285 4.170 0.036 0.000 0.284 343 I C 1.269 177.527 176.117 0.235 0.000 1.109 343 I CA 0.228 61.689 61.300 0.269 0.000 1.412 343 I CB 0.928 39.068 38.000 0.235 0.000 1.396 343 I HN 0.457 nan 8.210 nan 0.000 0.543 344 V N 7.350 127.411 119.914 0.245 0.000 2.788 344 V HA 0.048 4.189 4.120 0.036 0.000 0.241 344 V C -0.032 176.208 176.094 0.243 0.000 1.083 344 V CA 0.614 63.027 62.300 0.188 0.000 1.103 344 V CB -0.037 31.854 31.823 0.113 0.000 0.800 344 V HN 0.734 nan 8.190 nan 0.000 0.476 345 Y N 0.156 120.527 120.300 0.117 0.000 2.609 345 Y HA 0.630 5.200 4.550 0.034 0.000 0.336 345 Y C -1.604 174.420 175.900 0.208 0.000 1.129 345 Y CA -1.902 56.243 58.100 0.076 0.000 1.040 345 Y CB 2.065 40.511 38.460 -0.023 0.000 1.310 345 Y HN 0.249 nan 8.280 nan 0.000 0.460 346 Y N 2.878 122.553 120.300 -1.042 0.000 2.522 346 Y HA 0.606 5.174 4.550 0.029 0.000 0.326 346 Y C -2.094 173.407 175.900 -0.665 0.000 1.198 346 Y CA -1.096 56.656 58.100 -0.579 0.000 1.112 346 Y CB 0.925 39.279 38.460 -0.177 0.000 1.342 346 Y HN 0.688 nan 8.280 nan 0.000 0.460 347 D N 1.208 121.566 120.400 -0.071 0.000 2.895 347 D HA 0.158 4.820 4.640 0.036 0.000 0.320 347 D C 0.406 176.803 176.300 0.163 0.000 1.249 347 D CA -0.130 53.881 54.000 0.018 0.000 0.997 347 D CB -0.073 40.770 40.800 0.073 0.000 1.430 347 D HN 0.650 nan 8.370 nan 0.000 0.558 348 N N 0.238 119.015 118.700 0.128 0.000 2.149 348 N HA -0.203 4.559 4.740 0.036 0.000 0.188 348 N C 0.241 175.822 175.510 0.118 0.000 1.019 348 N CA 2.149 55.262 53.050 0.106 0.000 0.857 348 N CB -0.516 38.018 38.487 0.077 0.000 0.997 348 N HN 0.555 nan 8.380 nan 0.000 0.426 349 D N -1.689 118.801 120.400 0.150 0.000 2.513 349 D HA 0.245 4.907 4.640 0.036 0.000 0.222 349 D C -0.537 175.897 176.300 0.224 0.000 1.210 349 D CA -0.352 53.742 54.000 0.158 0.000 0.825 349 D CB -0.083 40.790 40.800 0.122 0.000 1.037 349 D HN 0.322 nan 8.370 nan 0.000 0.506 350 E N -0.114 120.259 120.200 0.288 0.000 2.314 350 E HA 0.570 4.941 4.350 0.036 0.000 0.272 350 E C -1.753 175.078 176.600 0.385 0.000 0.884 350 E CA -1.166 55.475 56.400 0.402 0.000 0.753 350 E CB 2.660 32.687 29.700 0.546 0.000 1.213 350 E HN -0.005 nan 8.360 nan 0.000 0.432 351 L N 3.764 125.240 121.223 0.422 0.000 2.476 351 L HA 0.575 4.937 4.340 0.036 0.000 0.269 351 L C -1.950 175.134 176.870 0.357 0.000 0.965 351 L CA -0.278 54.801 54.840 0.399 0.000 0.845 351 L CB 1.360 43.684 42.059 0.442 0.000 1.259 351 L HN 0.560 nan 8.230 nan 0.000 0.403 352 I N 6.188 126.930 120.570 0.287 0.000 2.478 352 I HA 0.546 4.738 4.170 0.036 0.000 0.287 352 I C -1.116 175.156 176.117 0.258 0.000 1.042 352 I CA -0.557 60.810 61.300 0.111 0.000 1.067 352 I CB 1.623 39.547 38.000 -0.126 0.000 1.233 352 I HN 0.620 nan 8.210 nan 0.000 0.431 353 F N 4.913 124.964 119.950 0.169 0.000 2.613 353 F HA 0.848 5.395 4.527 0.033 0.000 0.314 353 F C -1.463 174.417 175.800 0.133 0.000 1.075 353 F CA -1.204 56.896 58.000 0.167 0.000 0.945 353 F CB 1.115 40.259 39.000 0.239 0.000 1.310 353 F HN 0.002 nan 8.300 nan 0.000 0.467 354 V N 2.803 122.952 119.914 0.392 0.000 2.513 354 V HA 0.572 4.714 4.120 0.036 0.000 0.299 354 V C -0.428 175.849 176.094 0.306 0.000 1.035 354 V CA -0.807 61.664 62.300 0.284 0.000 0.889 354 V CB 1.684 33.635 31.823 0.214 0.000 0.988 354 V HN 0.665 nan 8.190 nan 0.000 0.440 355 R N 3.445 124.100 120.500 0.258 0.000 2.229 355 R HA 0.378 4.739 4.340 0.036 0.000 0.332 355 R C 0.583 176.942 176.300 0.098 0.000 0.989 355 R CA -0.383 55.803 56.100 0.145 0.000 0.842 355 R CB 0.818 31.187 30.300 0.115 0.000 1.119 355 R HN 0.616 nan 8.270 nan 0.000 0.456 356 N N 1.315 120.031 118.700 0.028 0.000 2.550 356 N HA -0.028 4.734 4.740 0.036 0.000 0.186 356 N C 0.701 176.190 175.510 -0.035 0.000 1.110 356 N CA 0.843 53.880 53.050 -0.022 0.000 0.912 356 N CB 0.282 38.750 38.487 -0.031 0.000 0.968 356 N HN 0.855 nan 8.380 nan 0.000 0.448 357 G N 1.628 110.416 108.800 -0.020 0.000 2.712 357 G HA2 -0.154 3.828 3.960 0.036 0.000 0.686 357 G HA3 -0.154 3.828 3.960 0.036 0.000 0.686 357 G C -1.057 173.818 174.900 -0.042 0.000 1.321 357 G CA -0.168 44.917 45.100 -0.025 0.000 0.813 357 G HN 0.409 nan 8.290 nan 0.000 0.599 358 D N -1.764 118.607 120.400 -0.049 0.000 2.784 358 D HA 0.671 5.333 4.640 0.036 0.000 0.256 358 D C 1.729 178.003 176.300 -0.043 0.000 1.129 358 D CA 0.485 54.458 54.000 -0.044 0.000 1.102 358 D CB 0.089 40.860 40.800 -0.049 0.000 1.330 358 D HN 1.028 nan 8.370 nan 0.000 0.626 359 S N -1.251 114.427 115.700 -0.036 0.000 2.447 359 S HA -0.061 4.431 4.470 0.036 0.000 0.233 359 S C 1.494 176.068 174.600 -0.043 0.000 1.006 359 S CA 0.542 58.721 58.200 -0.035 0.000 0.957 359 S CB -0.345 62.840 63.200 -0.024 0.000 0.773 359 S HN 0.433 nan 8.310 nan 0.000 0.507 360 R N 0.344 120.810 120.500 -0.057 0.000 2.221 360 R HA 0.342 4.704 4.340 0.036 0.000 0.195 360 R C 0.243 176.485 176.300 -0.096 0.000 0.956 360 R CA 0.173 56.229 56.100 -0.073 0.000 1.064 360 R CB 0.337 30.586 30.300 -0.084 0.000 1.049 360 R HN 0.226 nan 8.270 nan 0.000 0.534 361 R N 0.776 121.216 120.500 -0.100 0.000 2.393 361 R HA 0.235 4.597 4.340 0.036 0.000 0.315 361 R C -2.226 174.049 176.300 -0.042 0.000 0.952 361 R CA -2.000 54.037 56.100 -0.105 0.000 0.842 361 R CB 1.620 31.822 30.300 -0.164 0.000 1.163 361 R HN -0.140 nan 8.270 nan 0.000 0.450 362 P HA -0.144 nan 4.420 nan 0.000 0.217 362 P C 0.286 177.696 177.300 0.185 0.000 1.148 362 P CA 1.258 64.425 63.100 0.113 0.000 0.828 362 P CB 0.314 32.151 31.700 0.230 0.000 0.783 363 G N -1.453 107.431 108.800 0.141 0.000 2.422 363 G HA2 0.246 4.228 3.960 0.036 0.000 0.607 363 G HA3 0.246 4.228 3.960 0.036 0.000 0.607 363 G C -1.772 173.295 174.900 0.279 0.000 1.270 363 G CA -0.446 44.749 45.100 0.159 0.000 0.992 363 G HN 0.425 nan 8.290 nan 0.000 0.499 364 L N -3.285 118.148 121.223 0.350 0.000 3.133 364 L HA 0.909 5.271 4.340 0.036 0.000 0.289 364 L C -0.924 176.018 176.870 0.120 0.000 1.012 364 L CA -1.262 53.715 54.840 0.228 0.000 1.001 364 L CB 1.073 43.179 42.059 0.078 0.000 1.580 364 L HN 0.976 nan 8.230 nan 0.000 0.373 365 I N 0.082 120.619 120.570 -0.055 0.000 2.478 365 I HA 0.581 4.773 4.170 0.036 0.000 0.287 365 I C -0.820 175.277 176.117 -0.034 0.000 1.042 365 I CA -0.395 60.845 61.300 -0.099 0.000 1.067 365 I CB 2.162 40.015 38.000 -0.244 0.000 1.233 365 I HN 0.617 nan 8.210 nan 0.000 0.431 366 T N 5.248 119.614 114.554 -0.314 0.000 2.794 366 T HA 0.343 4.715 4.350 0.036 0.000 0.280 366 T C -1.061 173.583 174.700 -0.093 0.000 0.987 366 T CA -0.288 61.630 62.100 -0.305 0.000 0.993 366 T CB 0.789 69.143 68.868 -0.857 0.000 0.939 366 T HN 0.413 nan 8.240 nan 0.000 0.449 367 Y N 4.354 124.678 120.300 0.040 0.000 2.426 367 Y HA 0.545 5.120 4.550 0.041 0.000 0.325 367 Y C -0.845 175.154 175.900 0.166 0.000 0.989 367 Y CA -1.140 57.028 58.100 0.114 0.000 1.284 367 Y CB 0.454 39.016 38.460 0.171 0.000 1.104 367 Y HN 0.537 nan 8.280 nan 0.000 0.481 368 I N 5.460 126.341 120.570 0.520 0.000 2.353 368 I HA 0.192 4.384 4.170 0.036 0.000 0.293 368 I C -0.652 175.668 176.117 0.338 0.000 0.992 368 I CA -0.411 61.100 61.300 0.351 0.000 1.268 368 I CB 1.363 39.522 38.000 0.265 0.000 1.387 368 I HN 0.598 nan 8.210 nan 0.000 0.478 369 N N 6.407 125.212 118.700 0.174 0.000 2.399 369 N HA 0.393 5.155 4.740 0.036 0.000 0.284 369 N C -0.202 175.369 175.510 0.101 0.000 1.025 369 N CA -0.531 52.590 53.050 0.117 0.000 0.885 369 N CB 1.411 39.859 38.487 -0.064 0.000 1.339 369 N HN 0.531 nan 8.380 nan 0.000 0.487 370 L N 1.034 122.308 121.223 0.085 0.000 2.554 370 L HA 0.230 4.592 4.340 0.036 0.000 0.225 370 L C 0.940 177.835 176.870 0.041 0.000 1.104 370 L CA -0.080 54.752 54.840 -0.014 0.000 0.866 370 L CB -0.282 41.770 42.059 -0.012 0.000 1.047 370 L HN 0.565 nan 8.230 nan 0.000 0.468 371 S N 0.694 116.432 115.700 0.064 0.000 2.593 371 S HA 0.186 4.677 4.470 0.036 0.000 0.269 371 S C -1.600 173.013 174.600 0.021 0.000 1.334 371 S CA -0.978 57.251 58.200 0.048 0.000 1.015 371 S CB 0.611 63.841 63.200 0.051 0.000 0.912 371 S HN -0.019 nan 8.310 nan 0.000 0.541 372 P HA 0.161 nan 4.420 nan 0.000 0.253 372 P C -0.636 176.588 177.300 -0.127 0.000 1.260 372 P CA 0.096 63.166 63.100 -0.050 0.000 0.800 372 P CB -0.129 31.560 31.700 -0.019 0.000 1.162 373 N N -0.397 118.239 118.700 -0.107 0.000 2.381 373 N HA 0.168 4.930 4.740 0.036 0.000 0.294 373 N C -0.604 174.814 175.510 -0.153 0.000 1.216 373 N CA -0.495 52.497 53.050 -0.098 0.000 0.803 373 N CB 0.583 39.077 38.487 0.012 0.000 1.372 373 N HN -0.066 nan 8.380 nan 0.000 0.500 374 W N 1.025 122.258 121.300 -0.112 0.000 2.190 374 W HA 0.321 5.003 4.660 0.035 0.000 0.330 374 W C 0.559 177.040 176.519 -0.065 0.000 1.299 374 W CA -0.197 57.084 57.345 -0.107 0.000 1.215 374 W CB 0.396 29.801 29.460 -0.093 0.000 1.147 374 W HN 0.124 nan 8.180 nan 0.000 0.563 375 V N 1.229 121.206 119.914 0.106 0.000 3.040 375 V HA 1.062 5.204 4.120 0.036 0.000 0.312 375 V C -0.264 175.858 176.094 0.047 0.000 1.115 375 V CA -1.151 61.195 62.300 0.078 0.000 0.998 375 V CB 1.515 33.367 31.823 0.048 0.000 1.042 375 V HN 0.735 nan 8.190 nan 0.000 0.433 376 G N 1.692 110.529 108.800 0.062 0.000 2.706 376 G HA2 0.787 4.769 3.960 0.036 0.000 0.297 376 G HA3 0.787 4.769 3.960 0.036 0.000 0.297 376 G C -1.484 173.284 174.900 -0.220 0.000 1.403 376 G CA -0.985 43.968 45.100 -0.244 0.000 0.954 376 G HN 0.719 nan 8.290 nan 0.000 0.500 377 R N 0.049 120.226 120.500 -0.538 0.000 2.626 377 R HA 0.222 4.584 4.340 0.036 0.000 0.274 377 R C -1.705 174.442 176.300 -0.254 0.000 1.031 377 R CA -0.690 55.240 56.100 -0.283 0.000 0.898 377 R CB 2.215 32.286 30.300 -0.381 0.000 1.222 377 R HN 0.602 nan 8.270 nan 0.000 0.455 378 W N 3.114 124.495 121.300 0.136 0.000 2.358 378 W HA 0.338 5.018 4.660 0.033 0.000 0.307 378 W C 0.549 177.263 176.519 0.326 0.000 1.203 378 W CA -0.345 57.177 57.345 0.296 0.000 1.279 378 W CB 1.208 30.836 29.460 0.281 0.000 1.264 378 W HN 0.257 nan 8.180 nan 0.000 0.474 379 V N 2.230 122.398 119.914 0.424 0.000 2.815 379 V HA 0.488 4.630 4.120 0.036 0.000 0.314 379 V C -1.428 174.618 176.094 -0.081 0.000 1.064 379 V CA -1.420 60.972 62.300 0.153 0.000 0.952 379 V CB 1.670 33.442 31.823 -0.084 0.000 1.020 379 V HN 0.362 nan 8.190 nan 0.000 0.439 380 Y N 4.631 124.547 120.300 -0.641 0.000 2.434 380 Y HA 0.670 5.236 4.550 0.025 0.000 0.341 380 Y C 0.032 175.681 175.900 -0.418 0.000 0.965 380 Y CA -1.151 56.350 58.100 -0.999 0.000 1.205 380 Y CB 1.363 39.034 38.460 -1.315 0.000 1.121 380 Y HN 0.729 nan 8.280 nan 0.000 0.507 381 V N 6.948 126.495 119.914 -0.612 0.000 2.384 381 V HA 0.364 4.506 4.120 0.036 0.000 0.257 381 V C -2.117 173.749 176.094 -0.380 0.000 0.969 381 V CA -1.560 60.510 62.300 -0.383 0.000 0.910 381 V CB 0.846 32.613 31.823 -0.093 0.000 1.150 381 V HN 0.624 nan 8.190 nan 0.000 0.481 382 P HA -0.240 nan 4.420 nan 0.000 0.219 382 P C 1.508 178.686 177.300 -0.203 0.000 1.144 382 P CA 1.603 64.452 63.100 -0.418 0.000 0.806 382 P CB 0.494 31.925 31.700 -0.447 0.000 0.771 383 K N 0.475 120.750 120.400 -0.210 0.000 2.103 383 K HA -0.129 4.212 4.320 0.036 0.000 0.207 383 K C 1.337 177.686 176.600 -0.418 0.000 1.048 383 K CA 1.548 57.654 56.287 -0.302 0.000 0.930 383 K CB -1.037 31.232 32.500 -0.386 0.000 0.716 383 K HN 0.119 nan 8.250 nan 0.000 0.444 384 F N 0.598 120.475 119.950 -0.122 0.000 2.641 384 F HA 0.440 4.987 4.527 0.034 0.000 0.302 384 F C 0.534 176.321 175.800 -0.022 0.000 1.098 384 F CA -0.358 57.568 58.000 -0.124 0.000 1.318 384 F CB -0.151 38.687 39.000 -0.270 0.000 1.035 384 F HN -0.012 nan 8.300 nan 0.000 0.551 385 A N 0.248 123.121 122.820 0.087 0.000 2.498 385 A HA 0.424 4.766 4.320 0.036 0.000 0.239 385 A C 1.550 179.210 177.584 0.126 0.000 1.068 385 A CA 0.669 52.761 52.037 0.092 0.000 0.766 385 A CB -0.553 18.474 19.000 0.045 0.000 1.003 385 A HN 0.964 nan 8.150 nan 0.000 0.497 386 G N -0.010 108.871 108.800 0.136 0.000 2.148 386 G HA2 0.211 4.193 3.960 0.036 0.000 0.254 386 G HA3 0.211 4.193 3.960 0.036 0.000 0.254 386 G C 0.344 175.346 174.900 0.169 0.000 0.981 386 G CA 0.694 45.875 45.100 0.135 0.000 0.670 386 G HN 2.250 nan 8.290 nan 0.000 0.528 387 A N -1.580 121.367 122.820 0.211 0.000 2.435 387 A HA 0.800 5.142 4.320 0.036 0.000 0.296 387 A C 0.236 177.961 177.584 0.236 0.000 1.147 387 A CA 0.076 52.275 52.037 0.271 0.000 0.775 387 A CB 1.500 20.774 19.000 0.457 0.000 1.340 387 A HN 1.708 nan 8.150 nan 0.000 0.427 388 c N 2.058 120.813 118.600 0.259 0.000 2.285 388 c HA 0.741 5.333 4.570 0.036 0.000 0.335 388 c C 0.001 174.246 174.090 0.258 0.000 1.267 388 c CA -0.622 55.843 56.329 0.225 0.000 1.762 388 c CB -2.005 40.632 42.510 0.210 0.000 2.365 388 c HN 0.682 nan 8.230 nan 0.000 0.527 389 I N 3.508 124.203 120.570 0.208 0.000 2.648 389 I HA 0.680 4.872 4.170 0.036 0.000 0.304 389 I C -0.722 175.571 176.117 0.294 0.000 1.009 389 I CA -0.376 61.053 61.300 0.215 0.000 1.114 389 I CB 1.748 39.775 38.000 0.044 0.000 1.293 389 I HN 0.793 nan 8.210 nan 0.000 0.449 390 H N 2.559 121.716 119.070 0.145 0.000 2.637 390 H HA 0.427 5.005 4.556 0.036 0.000 0.363 390 H C -1.234 173.917 175.328 -0.296 0.000 1.131 390 H CA -0.604 55.340 56.048 -0.173 0.000 1.183 390 H CB 1.856 31.317 29.762 -0.503 0.000 1.637 390 H HN 0.687 nan 8.280 nan 0.000 0.531 391 E N 4.058 123.505 120.200 -1.255 0.000 2.194 391 E HA 0.012 4.384 4.350 0.036 0.000 0.284 391 E C -0.484 175.249 176.600 -1.445 0.000 1.035 391 E CA -0.007 55.485 56.400 -1.514 0.000 0.836 391 E CB 0.359 29.011 29.700 -1.746 0.000 1.070 391 E HN 0.734 nan 8.360 nan 0.000 0.401 392 Y N 1.653 121.467 120.300 -0.810 0.000 2.482 392 Y HA -0.060 4.512 4.550 0.036 0.000 0.270 392 Y C 2.324 178.016 175.900 -0.346 0.000 1.152 392 Y CA 1.107 58.906 58.100 -0.502 0.000 1.292 392 Y CB 0.523 38.888 38.460 -0.159 0.000 1.070 392 Y HN 0.541 nan 8.280 nan 0.000 0.528 393 T N -4.864 109.546 114.554 -0.240 0.000 3.044 393 T HA 0.250 4.622 4.350 0.036 0.000 0.255 393 T C 1.969 176.549 174.700 -0.199 0.000 1.073 393 T CA 0.758 62.773 62.100 -0.142 0.000 1.125 393 T CB -0.187 68.617 68.868 -0.106 0.000 0.908 393 T HN 0.365 nan 8.240 nan 0.000 0.480 394 G N 1.793 110.412 108.800 -0.301 0.000 2.159 394 G HA2 -0.287 3.695 3.960 0.036 0.000 0.256 394 G HA3 -0.287 3.695 3.960 0.036 0.000 0.256 394 G C 0.726 175.525 174.900 -0.170 0.000 0.977 394 G CA 0.289 45.257 45.100 -0.220 0.000 0.652 394 G HN 0.518 nan 8.290 nan 0.000 0.531 395 N N -0.040 118.525 118.700 -0.226 0.000 2.609 395 N HA 0.086 4.848 4.740 0.036 0.000 0.190 395 N C 1.927 177.382 175.510 -0.092 0.000 1.157 395 N CA 0.698 53.622 53.050 -0.209 0.000 0.918 395 N CB -0.142 38.111 38.487 -0.391 0.000 0.978 395 N HN 0.576 nan 8.380 nan 0.000 0.448 396 L N -1.194 120.001 121.223 -0.047 0.000 2.592 396 L HA 0.214 4.575 4.340 0.036 0.000 0.227 396 L C 1.267 178.248 176.870 0.186 0.000 1.127 396 L CA 0.134 55.077 54.840 0.172 0.000 0.884 396 L CB -0.150 41.939 42.059 0.050 0.000 1.065 396 L HN 0.187 nan 8.230 nan 0.000 0.457 397 G N -0.163 108.691 108.800 0.091 0.000 2.176 397 G HA2 -0.191 3.791 3.960 0.036 0.000 0.253 397 G HA3 -0.191 3.791 3.960 0.036 0.000 0.253 397 G C 0.389 175.305 174.900 0.027 0.000 0.979 397 G CA -0.112 45.028 45.100 0.067 0.000 0.641 397 G HN 0.630 nan 8.290 nan 0.000 0.530 398 G N -2.149 106.661 108.800 0.016 0.000 2.554 398 G HA2 0.440 4.422 3.960 0.036 0.000 0.306 398 G HA3 0.440 4.422 3.960 0.036 0.000 0.306 398 G C -1.335 173.611 174.900 0.076 0.000 1.320 398 G CA -0.056 45.078 45.100 0.056 0.000 0.800 398 G HN 0.787 nan 8.290 nan 0.000 0.481 399 W N 1.795 123.080 121.300 -0.025 0.000 2.437 399 W HA 0.541 5.224 4.660 0.038 0.000 0.312 399 W C -1.170 175.369 176.519 0.032 0.000 1.242 399 W CA -0.302 57.054 57.345 0.017 0.000 1.340 399 W CB 0.783 30.249 29.460 0.010 0.000 1.327 399 W HN 0.221 nan 8.180 nan 0.000 0.476 400 V N 7.357 127.163 119.914 -0.179 0.000 2.407 400 V HA 0.235 4.377 4.120 0.036 0.000 0.291 400 V C -0.298 175.800 176.094 0.007 0.000 1.018 400 V CA -0.559 61.720 62.300 -0.034 0.000 0.842 400 V CB 1.649 33.442 31.823 -0.049 0.000 0.996 400 V HN 0.348 nan 8.190 nan 0.000 0.426 401 D N 3.828 124.339 120.400 0.185 0.000 2.342 401 D HA 0.665 5.327 4.640 0.036 0.000 0.243 401 D C -0.547 175.887 176.300 0.223 0.000 1.019 401 D CA -0.532 53.607 54.000 0.231 0.000 0.864 401 D CB 2.693 43.654 40.800 0.268 0.000 1.315 401 D HN 0.434 nan 8.370 nan 0.000 0.468 402 K N 1.146 121.672 120.400 0.211 0.000 2.508 402 K HA 0.527 4.869 4.320 0.036 0.000 0.260 402 K C -0.903 175.775 176.600 0.131 0.000 0.949 402 K CA -0.947 55.428 56.287 0.146 0.000 0.834 402 K CB 2.365 34.911 32.500 0.075 0.000 1.365 402 K HN -0.025 nan 8.250 nan 0.000 0.437 403 R N 0.935 121.509 120.500 0.123 0.000 2.294 403 R HA 0.310 4.671 4.340 0.036 0.000 0.319 403 R C -0.766 175.613 176.300 0.132 0.000 0.984 403 R CA -0.576 55.603 56.100 0.132 0.000 0.861 403 R CB 1.309 31.687 30.300 0.131 0.000 1.104 403 R HN 0.255 nan 8.270 nan 0.000 0.451 404 V N 4.702 124.695 119.914 0.132 0.000 2.304 404 V HA 0.140 4.282 4.120 0.036 0.000 0.262 404 V C 0.192 176.380 176.094 0.157 0.000 1.061 404 V CA -0.611 61.773 62.300 0.140 0.000 0.872 404 V CB 0.596 32.489 31.823 0.117 0.000 1.077 404 V HN 0.661 nan 8.190 nan 0.000 0.480 405 D N 2.637 123.141 120.400 0.173 0.000 2.369 405 D HA 0.082 4.744 4.640 0.036 0.000 0.241 405 D C 1.482 177.875 176.300 0.155 0.000 1.271 405 D CA 0.056 54.150 54.000 0.156 0.000 0.942 405 D CB 0.939 41.831 40.800 0.154 0.000 1.129 405 D HN 0.425 nan 8.370 nan 0.000 0.476 406 S N -0.089 115.691 115.700 0.133 0.000 2.413 406 S HA -0.242 4.249 4.470 0.036 0.000 0.237 406 S C 2.055 176.747 174.600 0.154 0.000 1.044 406 S CA 1.677 59.951 58.200 0.124 0.000 1.024 406 S CB -0.322 62.941 63.200 0.105 0.000 0.829 406 S HN 0.594 nan 8.310 nan 0.000 0.475 407 S N 0.980 116.801 115.700 0.201 0.000 2.374 407 S HA -0.038 4.454 4.470 0.036 0.000 0.227 407 S C 1.906 176.705 174.600 0.331 0.000 1.037 407 S CA 1.552 59.933 58.200 0.302 0.000 1.024 407 S CB -1.031 62.390 63.200 0.369 0.000 0.861 407 S HN 1.112 nan 8.310 nan 0.000 0.456 408 G N -0.842 108.086 108.800 0.213 0.000 2.176 408 G HA2 -0.228 3.754 3.960 0.036 0.000 0.232 408 G HA3 -0.228 3.754 3.960 0.036 0.000 0.232 408 G C -0.230 174.661 174.900 -0.016 0.000 0.986 408 G CA -0.070 45.035 45.100 0.008 0.000 0.643 408 G HN 0.519 nan 8.290 nan 0.000 0.522 409 W N -0.452 120.998 121.300 0.250 0.000 2.376 409 W HA 0.707 5.389 4.660 0.037 0.000 0.322 409 W C 0.127 176.849 176.519 0.338 0.000 1.160 409 W CA -0.428 57.109 57.345 0.320 0.000 1.218 409 W CB 1.868 31.506 29.460 0.296 0.000 1.205 409 W HN 0.358 nan 8.180 nan 0.000 0.559 410 V N 4.116 124.367 119.914 0.562 0.000 2.969 410 V HA 0.325 4.467 4.120 0.036 0.000 0.304 410 V C -1.941 174.120 176.094 -0.055 0.000 1.192 410 V CA -1.177 61.267 62.300 0.241 0.000 0.962 410 V CB 1.825 33.627 31.823 -0.034 0.000 1.045 410 V HN 0.313 nan 8.190 nan 0.000 0.428 411 Y N 6.525 126.411 120.300 -0.689 0.000 2.477 411 Y HA 0.643 5.214 4.550 0.035 0.000 0.349 411 Y C -0.473 175.074 175.900 -0.588 0.000 0.977 411 Y CA -0.400 57.095 58.100 -1.008 0.000 1.214 411 Y CB 0.726 38.306 38.460 -1.467 0.000 1.124 411 Y HN 0.582 nan 8.280 nan 0.000 0.521 412 L N 6.076 126.786 121.223 -0.854 0.000 2.322 412 L HA 0.483 4.845 4.340 0.036 0.000 0.279 412 L C -0.502 176.102 176.870 -0.443 0.000 1.036 412 L CA -0.781 53.614 54.840 -0.742 0.000 0.807 412 L CB 1.756 43.409 42.059 -0.676 0.000 1.226 412 L HN 0.568 nan 8.230 nan 0.000 0.433 413 E N 1.209 121.366 120.200 -0.071 0.000 2.277 413 E HA 0.788 5.160 4.350 0.036 0.000 0.266 413 E C -1.095 175.518 176.600 0.021 0.000 0.901 413 E CA -0.620 55.789 56.400 0.015 0.000 0.782 413 E CB 2.404 32.170 29.700 0.110 0.000 1.228 413 E HN 0.634 nan 8.360 nan 0.000 0.424 414 A N 2.251 124.880 122.820 -0.317 0.000 2.475 414 A HA 0.758 5.100 4.320 0.036 0.000 0.301 414 A C -2.714 174.653 177.584 -0.362 0.000 1.059 414 A CA -1.771 49.986 52.037 -0.467 0.000 0.710 414 A CB 1.140 19.474 19.000 -1.110 0.000 1.288 414 A HN 0.383 nan 8.150 nan 0.000 0.408 415 P HA 0.460 nan 4.420 nan 0.000 0.276 415 P C -2.697 174.094 177.300 -0.848 0.000 1.261 415 P CA -1.454 60.987 63.100 -1.098 0.000 0.800 415 P CB -0.223 30.986 31.700 -0.818 0.000 1.066 416 P HA 0.041 nan 4.420 nan 0.000 0.272 416 P C -0.430 176.664 177.300 -0.344 0.000 1.240 416 P CA 0.274 62.999 63.100 -0.626 0.000 0.791 416 P CB 0.143 31.375 31.700 -0.780 0.000 0.978 417 H N 2.272 121.210 119.070 -0.219 0.000 2.746 417 H HA 0.247 4.825 4.556 0.037 0.000 0.269 417 H C -1.012 174.275 175.328 -0.067 0.000 1.248 417 H CA -0.063 55.926 56.048 -0.099 0.000 1.258 417 H CB -0.418 29.338 29.762 -0.009 0.000 1.441 417 H HN 0.226 nan 8.280 nan 0.000 0.508 418 D N 7.153 127.332 120.400 -0.368 0.000 2.846 418 D HA 0.151 4.812 4.640 0.036 0.000 0.279 418 D C -1.782 174.359 176.300 -0.265 0.000 1.222 418 D CA -1.631 52.241 54.000 -0.212 0.000 0.769 418 D CB 0.987 41.736 40.800 -0.086 0.000 1.299 418 D HN 0.279 nan 8.370 nan 0.000 0.537 419 P HA -0.187 nan 4.420 nan 0.000 0.217 419 P C 1.321 178.531 177.300 -0.150 0.000 1.148 419 P CA 0.915 63.816 63.100 -0.332 0.000 0.828 419 P CB 0.262 31.905 31.700 -0.094 0.000 0.783 420 A N 0.042 122.841 122.820 -0.036 0.000 2.076 420 A HA -0.148 4.194 4.320 0.036 0.000 0.220 420 A C 1.867 179.429 177.584 -0.037 0.000 1.160 420 A CA 1.444 53.492 52.037 0.018 0.000 0.653 420 A CB -0.914 18.122 19.000 0.060 0.000 0.801 420 A HN 0.192 nan 8.150 nan 0.000 0.455 421 N N -1.408 117.239 118.700 -0.088 0.000 2.234 421 N HA 0.242 5.004 4.740 0.036 0.000 0.227 421 N C 0.844 176.112 175.510 -0.402 0.000 1.151 421 N CA 0.802 53.787 53.050 -0.108 0.000 0.865 421 N CB 0.827 39.363 38.487 0.082 0.000 1.066 421 N HN 0.558 nan 8.380 nan 0.000 0.515 422 G N 0.677 109.145 108.800 -0.553 0.000 2.143 422 G HA2 -0.288 3.694 3.960 0.036 0.000 0.249 422 G HA3 -0.288 3.694 3.960 0.036 0.000 0.249 422 G C -0.553 173.443 174.900 -1.506 0.000 0.981 422 G CA -0.071 44.450 45.100 -0.964 0.000 0.665 422 G HN 0.386 nan 8.290 nan 0.000 0.528 423 Y N -0.116 119.607 120.300 -0.962 0.000 2.369 423 Y HA 0.554 5.126 4.550 0.036 0.000 0.337 423 Y C 1.079 176.405 175.900 -0.957 0.000 0.961 423 Y CA -1.002 56.572 58.100 -0.877 0.000 1.186 423 Y CB 0.853 38.948 38.460 -0.608 0.000 1.139 423 Y HN 0.177 nan 8.280 nan 0.000 0.494 424 Y N 0.889 120.925 120.300 -0.440 0.000 2.490 424 Y HA 0.192 4.764 4.550 0.036 0.000 0.281 424 Y C 1.808 177.630 175.900 -0.130 0.000 1.174 424 Y CA 0.155 57.976 58.100 -0.464 0.000 1.295 424 Y CB 0.293 38.410 38.460 -0.572 0.000 1.062 424 Y HN 0.942 nan 8.280 nan 0.000 0.522 425 G N 0.654 109.402 108.800 -0.086 0.000 2.221 425 G HA2 -0.318 3.664 3.960 0.036 0.000 0.265 425 G HA3 -0.318 3.664 3.960 0.036 0.000 0.265 425 G C -0.524 174.488 174.900 0.187 0.000 1.041 425 G CA 0.530 45.687 45.100 0.095 0.000 0.807 425 G HN 0.620 nan 8.290 nan 0.000 0.502 426 Y N -2.731 117.555 120.300 -0.023 0.000 2.620 426 Y HA 0.691 5.263 4.550 0.036 0.000 0.331 426 Y C -0.496 175.376 175.900 -0.047 0.000 1.173 426 Y CA -1.131 56.965 58.100 -0.007 0.000 1.076 426 Y CB 0.513 39.011 38.460 0.064 0.000 1.336 426 Y HN 0.998 nan 8.280 nan 0.000 0.459 427 S N 1.078 116.850 115.700 0.119 0.000 2.546 427 S HA 0.895 5.386 4.470 0.036 0.000 0.274 427 S C -1.944 172.691 174.600 0.058 0.000 1.121 427 S CA -0.779 57.385 58.200 -0.060 0.000 0.887 427 S CB 1.811 64.961 63.200 -0.084 0.000 1.094 427 S HN 0.985 nan 8.310 nan 0.000 0.474 428 V N 1.910 121.703 119.914 -0.202 0.000 2.638 428 V HA 0.643 4.785 4.120 0.036 0.000 0.306 428 V C -1.447 174.481 176.094 -0.277 0.000 1.052 428 V CA -0.489 61.776 62.300 -0.058 0.000 0.885 428 V CB 1.291 33.149 31.823 0.059 0.000 0.999 428 V HN 0.982 nan 8.190 nan 0.000 0.424 429 W N 2.060 123.318 121.300 -0.070 0.000 2.799 429 W HA 0.876 5.559 4.660 0.039 0.000 0.349 429 W C 0.261 176.679 176.519 -0.168 0.000 1.100 429 W CA -0.645 56.637 57.345 -0.104 0.000 1.174 429 W CB 1.868 31.178 29.460 -0.250 0.000 1.427 429 W HN 0.605 nan 8.180 nan 0.000 0.547 430 S N -0.486 115.326 115.700 0.187 0.000 2.643 430 S HA 0.414 4.906 4.470 0.036 0.000 0.266 430 S C -1.654 173.130 174.600 0.307 0.000 1.130 430 S CA -1.001 57.257 58.200 0.097 0.000 0.817 430 S CB -0.208 63.069 63.200 0.129 0.000 1.107 430 S HN 0.265 nan 8.310 nan 0.000 0.471 431 Y N 1.234 121.810 120.300 0.460 0.000 2.904 431 Y HA 0.081 4.653 4.550 0.036 0.000 0.336 431 Y C 1.327 177.475 175.900 0.413 0.000 1.263 431 Y CA 0.116 58.455 58.100 0.398 0.000 1.547 431 Y CB -0.300 38.349 38.460 0.315 0.000 1.272 431 Y HN 0.529 nan 8.280 nan 0.000 0.596 432 c N 2.287 121.166 118.600 0.465 0.000 2.689 432 c HA 0.387 4.979 4.570 0.036 0.000 0.409 432 c C 1.576 175.859 174.090 0.322 0.000 1.293 432 c CA 0.389 56.919 56.329 0.335 0.000 2.136 432 c CB -0.144 42.502 42.510 0.226 0.000 2.719 432 c HN 1.192 nan 8.230 nan 0.000 0.644 433 G N 1.480 110.433 108.800 0.256 0.000 2.136 433 G HA2 -0.166 3.816 3.960 0.036 0.000 0.242 433 G HA3 -0.166 3.816 3.960 0.036 0.000 0.242 433 G C -0.063 175.013 174.900 0.293 0.000 0.989 433 G CA 0.258 45.499 45.100 0.236 0.000 0.682 433 G HN 0.699 nan 8.290 nan 0.000 0.522 434 V N 0.000 120.184 119.914 0.450 0.000 2.409 434 V HA 0.000 4.142 4.120 0.036 0.000 0.244 434 V CA 0.000 62.557 62.300 0.429 0.000 1.235 434 V CB 0.000 32.071 31.823 0.412 0.000 1.184 434 V HN 0.000 nan 8.190 nan 0.000 0.556