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 3jz6_1_A DATA FIRST_RESID 6 DATA SEQUENCE LEFTVSANTN PATDAVRESI LANPGFGKYY TDHMVSIDYT VDEGWHNAQV DATA SEQUENCE IPYGPIQLDP SAIVLHYGQE IFEGLKAYRW ADGSIVSFRP EANAARLQSS DATA SEQUENCE ARRLAIPELP EEVFIESLRQ LIAVDEKWVP PAGGEESLYL RPFVIATEPG DATA SEQUENCE LGVRPSNEYR YLLIASPAGA YFKGGIKPVS VWLSHEYVRA SPGGTGAAKF DATA SEQUENCE GGNYAASLLA QAQAAEMGCD QVVWLDAIER RYVEEMGGMN LFFVFGSGGS DATA SEQUENCE ARLVTPELSG SLLPGITRDS LLQLATDAGF AVEERKIDVD EWQKKAGAGE DATA SEQUENCE ITEVFACGTA AVITPVSHVK HHDGEFTIAD GQPGEITMAL RDTLTGIQRG DATA SEQUENCE TFADTHGWMA RLN 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.896 176.870 0.043 0.000 1.165 6 L CA 0.000 54.849 54.840 0.014 0.000 0.813 6 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 7 E N 3.232 123.426 120.200 -0.009 0.000 2.197 7 E HA 0.412 4.746 4.350 -0.027 0.000 0.281 7 E C -1.518 175.069 176.600 -0.021 0.000 0.995 7 E CA -0.341 56.098 56.400 0.066 0.000 0.808 7 E CB 0.957 30.686 29.700 0.048 0.000 1.093 7 E HN 0.399 nan 8.360 nan 0.000 0.394 8 F N 1.474 121.431 119.950 0.012 0.000 2.420 8 F HA 0.214 4.724 4.527 -0.029 0.000 0.342 8 F C 0.988 176.794 175.800 0.009 0.000 1.113 8 F CA -0.522 57.484 58.000 0.010 0.000 1.059 8 F CB 1.445 40.444 39.000 -0.001 0.000 1.128 8 F HN 0.144 nan 8.300 nan 0.000 0.475 9 T N 0.345 114.982 114.554 0.139 0.000 2.867 9 T HA 0.745 5.079 4.350 -0.027 0.000 0.282 9 T C -0.668 174.095 174.700 0.105 0.000 1.000 9 T CA -0.795 61.361 62.100 0.095 0.000 1.042 9 T CB 1.442 70.340 68.868 0.050 0.000 0.973 9 T HN 0.277 nan 8.240 nan 0.000 0.465 10 V N 2.766 122.727 119.914 0.078 0.000 2.417 10 V HA 0.503 4.607 4.120 -0.027 0.000 0.291 10 V C 0.003 176.136 176.094 0.065 0.000 1.024 10 V CA -0.784 61.555 62.300 0.065 0.000 0.861 10 V CB 1.768 33.609 31.823 0.030 0.000 0.985 10 V HN 1.080 nan 8.190 nan 0.000 0.436 11 S N 4.093 119.846 115.700 0.089 0.000 2.426 11 S HA 0.582 5.036 4.470 -0.027 0.000 0.236 11 S C 0.476 175.169 174.600 0.155 0.000 1.368 11 S CA -0.376 57.881 58.200 0.095 0.000 1.154 11 S CB 1.023 64.270 63.200 0.078 0.000 1.037 11 S HN 1.024 nan 8.310 nan 0.000 0.481 12 A N 2.939 125.850 122.820 0.151 0.000 2.586 12 A HA 0.115 4.419 4.320 -0.027 0.000 0.231 12 A C 0.628 178.355 177.584 0.239 0.000 1.055 12 A CA -0.082 52.110 52.037 0.258 0.000 0.756 12 A CB 0.032 19.127 19.000 0.159 0.000 0.988 12 A HN 0.645 nan 8.150 nan 0.000 0.509 13 N N 1.015 119.891 118.700 0.293 0.000 2.406 13 N HA 0.098 4.822 4.740 -0.027 0.000 0.251 13 N C 1.169 176.717 175.510 0.062 0.000 1.069 13 N CA 0.568 53.623 53.050 0.008 0.000 0.947 13 N CB 0.877 39.174 38.487 -0.317 0.000 1.111 13 N HN 0.678 nan 8.380 nan 0.000 0.497 14 T N -0.123 114.459 114.554 0.048 0.000 3.148 14 T HA 0.024 4.358 4.350 -0.027 0.000 0.253 14 T C 0.692 175.415 174.700 0.039 0.000 1.134 14 T CA 0.338 62.467 62.100 0.048 0.000 1.051 14 T CB -0.225 68.667 68.868 0.039 0.000 0.959 14 T HN 0.623 nan 8.240 nan 0.000 0.525 15 N N 1.871 120.589 118.700 0.031 0.000 2.646 15 N HA 0.233 4.957 4.740 -0.027 0.000 0.303 15 N C -2.760 172.774 175.510 0.041 0.000 1.921 15 N CA -1.299 51.771 53.050 0.034 0.000 0.872 15 N CB 1.189 39.693 38.487 0.028 0.000 1.327 15 N HN 0.258 nan 8.380 nan 0.000 0.492 16 P HA 0.159 nan 4.420 nan 0.000 0.275 16 P C -0.399 176.971 177.300 0.117 0.000 1.266 16 P CA -0.244 62.912 63.100 0.093 0.000 0.793 16 P CB 0.840 32.621 31.700 0.136 0.000 1.074 17 A N 1.069 124.006 122.820 0.194 0.000 2.477 17 A HA 0.351 4.655 4.320 -0.027 0.000 0.246 17 A C 1.003 178.626 177.584 0.066 0.000 1.078 17 A CA 0.018 52.152 52.037 0.161 0.000 0.770 17 A CB -0.892 18.285 19.000 0.294 0.000 1.011 17 A HN 0.671 nan 8.150 nan 0.000 0.494 18 T N 0.393 114.960 114.554 0.021 0.000 2.855 18 T HA 0.058 4.392 4.350 -0.027 0.000 0.314 18 T C 0.579 175.233 174.700 -0.077 0.000 1.077 18 T CA 0.323 62.412 62.100 -0.018 0.000 1.095 18 T CB 0.398 69.255 68.868 -0.018 0.000 0.987 18 T HN 0.600 nan 8.240 nan 0.000 0.546 19 D N 1.214 121.562 120.400 -0.087 0.000 2.182 19 D HA -0.116 4.508 4.640 -0.027 0.000 0.201 19 D C 2.318 178.532 176.300 -0.143 0.000 0.986 19 D CA 1.587 55.506 54.000 -0.135 0.000 0.847 19 D CB -0.483 40.257 40.800 -0.100 0.000 0.942 19 D HN 0.764 nan 8.370 nan 0.000 0.467 20 A N 0.901 123.662 122.820 -0.099 0.000 1.858 20 A HA -0.133 4.171 4.320 -0.027 0.000 0.216 20 A C 2.605 180.121 177.584 -0.114 0.000 1.190 20 A CA 1.167 53.149 52.037 -0.092 0.000 0.617 20 A CB -0.816 18.148 19.000 -0.060 0.000 0.827 20 A HN 0.125 nan 8.150 nan 0.000 0.443 21 V N 0.089 119.941 119.914 -0.102 0.000 2.295 21 V HA -0.269 3.835 4.120 -0.027 0.000 0.246 21 V C 2.677 178.655 176.094 -0.193 0.000 1.049 21 V CA 2.365 64.600 62.300 -0.109 0.000 1.024 21 V CB -0.817 30.980 31.823 -0.042 0.000 0.648 21 V HN 0.658 nan 8.190 nan 0.000 0.447 22 R N -0.103 120.229 120.500 -0.280 0.000 2.080 22 R HA -0.187 4.137 4.340 -0.027 0.000 0.236 22 R C 2.362 178.402 176.300 -0.432 0.000 1.137 22 R CA 1.809 57.568 56.100 -0.568 0.000 0.943 22 R CB -0.229 29.543 30.300 -0.880 0.000 0.846 22 R HN 0.480 nan 8.270 nan 0.000 0.431 23 E N 0.153 120.169 120.200 -0.307 0.000 2.110 23 E HA -0.171 4.163 4.350 -0.027 0.000 0.193 23 E C 1.898 178.392 176.600 -0.177 0.000 0.988 23 E CA 1.274 57.544 56.400 -0.218 0.000 0.804 23 E CB -0.347 29.257 29.700 -0.160 0.000 0.745 23 E HN 0.275 nan 8.360 nan 0.000 0.458 24 S N 0.437 116.032 115.700 -0.176 0.000 2.356 24 S HA -0.103 4.351 4.470 -0.027 0.000 0.223 24 S C 2.109 176.587 174.600 -0.203 0.000 1.032 24 S CA 0.766 58.873 58.200 -0.155 0.000 1.005 24 S CB -0.171 62.945 63.200 -0.139 0.000 0.867 24 S HN 0.170 nan 8.310 nan 0.000 0.449 25 I N 1.396 121.786 120.570 -0.300 0.000 2.179 25 I HA -0.185 3.969 4.170 -0.027 0.000 0.242 25 I C 2.130 178.130 176.117 -0.194 0.000 1.088 25 I CA 1.163 62.213 61.300 -0.418 0.000 1.357 25 I CB -0.364 37.354 38.000 -0.470 0.000 1.051 25 I HN 0.316 nan 8.210 nan 0.000 0.409 26 L N 0.386 121.518 121.223 -0.151 0.000 2.191 26 L HA -0.183 4.141 4.340 -0.027 0.000 0.212 26 L C 2.756 179.597 176.870 -0.049 0.000 1.103 26 L CA 1.023 55.818 54.840 -0.075 0.000 0.769 26 L CB -0.731 41.266 42.059 -0.103 0.000 0.908 26 L HN 0.259 nan 8.230 nan 0.000 0.438 27 A N -0.338 122.441 122.820 -0.068 0.000 1.929 27 A HA -0.133 4.171 4.320 -0.027 0.000 0.216 27 A C 1.124 178.700 177.584 -0.013 0.000 1.176 27 A CA 1.338 53.351 52.037 -0.039 0.000 0.628 27 A CB -0.248 18.722 19.000 -0.049 0.000 0.816 27 A HN 0.435 nan 8.150 nan 0.000 0.444 28 N N -1.079 117.612 118.700 -0.015 0.000 2.726 28 N HA 0.257 4.981 4.740 -0.027 0.000 0.253 28 N C -2.184 173.375 175.510 0.082 0.000 1.530 28 N CA -1.103 51.966 53.050 0.032 0.000 0.772 28 N CB 1.482 39.989 38.487 0.034 0.000 1.220 28 N HN 0.073 nan 8.380 nan 0.000 0.508 29 P HA 0.119 nan 4.420 nan 0.000 0.222 29 P C 0.911 178.338 177.300 0.211 0.000 1.153 29 P CA 0.921 64.129 63.100 0.179 0.000 0.798 29 P CB 0.351 32.119 31.700 0.114 0.000 0.796 30 G N 0.833 109.718 108.800 0.142 0.000 2.564 30 G HA2 -0.268 3.676 3.960 -0.027 0.000 0.273 30 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.273 30 G C -0.910 174.081 174.900 0.151 0.000 1.242 30 G CA 0.095 45.265 45.100 0.117 0.000 0.951 30 G HN 0.452 nan 8.290 nan 0.000 0.564 31 F N 0.821 120.738 119.950 -0.055 0.000 2.574 31 F HA 0.548 5.058 4.527 -0.028 0.000 0.313 31 F C 0.852 176.574 175.800 -0.130 0.000 1.130 31 F CA 0.856 58.812 58.000 -0.073 0.000 0.936 31 F CB 1.575 40.567 39.000 -0.014 0.000 1.219 31 F HN 2.133 nan 8.300 nan 0.000 0.445 32 G N 4.255 112.494 108.800 -0.934 0.000 2.258 32 G HA2 -0.400 3.544 3.960 -0.027 0.000 0.274 32 G HA3 -0.400 3.544 3.960 -0.027 0.000 0.274 32 G C 0.772 175.395 174.900 -0.461 0.000 1.021 32 G CA 1.048 45.758 45.100 -0.649 0.000 0.798 32 G HN 0.806 nan 8.290 nan 0.000 0.507 33 K N -0.877 119.183 120.400 -0.566 0.000 2.240 33 K HA 0.324 4.628 4.320 -0.027 0.000 0.202 33 K C 0.631 176.598 176.600 -1.055 0.000 1.053 33 K CA 0.518 56.390 56.287 -0.692 0.000 0.973 33 K CB 0.182 32.258 32.500 -0.707 0.000 0.924 33 K HN 0.425 nan 8.250 nan 0.000 0.477 34 Y N -0.675 119.211 120.300 -0.691 0.000 2.496 34 Y HA 0.461 4.994 4.550 -0.027 0.000 0.331 34 Y C -0.663 174.543 175.900 -1.157 0.000 1.140 34 Y CA -1.006 56.671 58.100 -0.706 0.000 1.166 34 Y CB 1.336 39.639 38.460 -0.263 0.000 1.249 34 Y HN -0.159 nan 8.280 nan 0.000 0.479 35 Y N -1.032 119.071 120.300 -0.327 0.000 2.545 35 Y HA 0.426 4.959 4.550 -0.028 0.000 0.348 35 Y C 0.379 175.672 175.900 -1.012 0.000 1.002 35 Y CA -1.550 56.135 58.100 -0.692 0.000 1.039 35 Y CB 1.555 39.326 38.460 -1.148 0.000 1.271 35 Y HN 0.652 nan 8.280 nan 0.000 0.467 36 T N -2.736 111.223 114.554 -0.992 0.000 2.701 36 T HA 0.015 4.348 4.350 -0.027 0.000 0.303 36 T C 0.570 174.757 174.700 -0.856 0.000 1.030 36 T CA -0.231 60.920 62.100 -1.581 0.000 1.010 36 T CB 0.557 68.781 68.868 -1.074 0.000 1.007 36 T HN 0.630 nan 8.240 nan 0.000 0.532 37 D N 0.054 120.119 120.400 -0.559 0.000 2.224 37 D HA 0.021 4.645 4.640 -0.027 0.000 0.205 37 D C 0.511 176.624 176.300 -0.312 0.000 0.965 37 D CA 1.352 55.229 54.000 -0.205 0.000 0.852 37 D CB -0.057 40.758 40.800 0.026 0.000 0.947 37 D HN 0.657 nan 8.370 nan 0.000 0.494 38 H N -1.288 117.762 119.070 -0.033 0.000 2.812 38 H HA 0.605 5.145 4.556 -0.027 0.000 0.355 38 H C 0.144 175.506 175.328 0.057 0.000 1.207 38 H CA -0.873 55.198 56.048 0.038 0.000 1.217 38 H CB 1.616 31.395 29.762 0.028 0.000 1.874 38 H HN -0.180 nan 8.280 nan 0.000 0.581 39 M N -0.834 118.883 119.600 0.195 0.000 2.578 39 M HA 0.642 5.106 4.480 -0.027 0.000 0.276 39 M C -1.873 174.468 176.300 0.069 0.000 1.245 39 M CA -1.120 54.248 55.300 0.113 0.000 0.871 39 M CB 2.073 34.731 32.600 0.097 0.000 1.722 39 M HN 0.234 nan 8.290 nan 0.000 0.473 40 V N 1.324 121.252 119.914 0.023 0.000 2.532 40 V HA 0.746 4.850 4.120 -0.027 0.000 0.295 40 V C -0.357 175.739 176.094 0.002 0.000 1.041 40 V CA -0.329 62.010 62.300 0.065 0.000 0.926 40 V CB 1.639 33.533 31.823 0.118 0.000 0.992 40 V HN 0.892 nan 8.190 nan 0.000 0.457 41 S N 4.808 120.547 115.700 0.064 0.000 2.571 41 S HA 0.797 5.251 4.470 -0.027 0.000 0.284 41 S C -1.181 173.465 174.600 0.076 0.000 1.128 41 S CA -0.515 57.697 58.200 0.020 0.000 0.970 41 S CB 0.882 64.068 63.200 -0.024 0.000 1.039 41 S HN 0.544 nan 8.310 nan 0.000 0.485 42 I N 3.677 124.334 120.570 0.146 0.000 2.534 42 I HA 0.391 4.545 4.170 -0.027 0.000 0.288 42 I C -0.996 175.287 176.117 0.277 0.000 1.077 42 I CA -0.784 60.609 61.300 0.154 0.000 1.051 42 I CB 2.198 40.294 38.000 0.161 0.000 1.234 42 I HN 0.519 nan 8.210 nan 0.000 0.425 43 D N 4.521 124.966 120.400 0.074 0.000 2.277 43 D HA 0.356 4.980 4.640 -0.027 0.000 0.250 43 D C -1.298 175.019 176.300 0.029 0.000 1.032 43 D CA -0.045 53.959 54.000 0.007 0.000 0.947 43 D CB 2.633 43.277 40.800 -0.260 0.000 1.159 43 D HN 0.359 nan 8.370 nan 0.000 0.460 44 Y N 0.170 120.390 120.300 -0.132 0.000 2.457 44 Y HA 0.386 4.923 4.550 -0.023 0.000 0.343 44 Y C -0.895 174.947 175.900 -0.097 0.000 0.994 44 Y CA -0.459 57.439 58.100 -0.336 0.000 1.031 44 Y CB 1.794 39.549 38.460 -1.174 0.000 1.246 44 Y HN 0.388 nan 8.280 nan 0.000 0.449 45 T N 1.371 115.484 114.554 -0.734 0.000 2.900 45 T HA 0.368 4.702 4.350 -0.027 0.000 0.303 45 T C 0.160 174.380 174.700 -0.800 0.000 1.142 45 T CA -0.630 61.191 62.100 -0.466 0.000 1.007 45 T CB 1.165 69.914 68.868 -0.199 0.000 1.156 45 T HN 0.405 nan 8.240 nan 0.000 0.490 46 V N 1.180 120.880 119.914 -0.357 0.000 2.392 46 V HA -0.118 3.986 4.120 -0.027 0.000 0.249 46 V C 2.151 178.096 176.094 -0.249 0.000 1.059 46 V CA 2.068 64.231 62.300 -0.227 0.000 1.051 46 V CB -0.693 31.101 31.823 -0.049 0.000 0.658 46 V HN 0.874 nan 8.190 nan 0.000 0.455 47 D N -0.260 119.995 120.400 -0.241 0.000 2.137 47 D HA -0.066 4.558 4.640 -0.027 0.000 0.202 47 D C 2.140 178.282 176.300 -0.263 0.000 0.970 47 D CA 1.023 54.900 54.000 -0.206 0.000 0.837 47 D CB -0.045 40.656 40.800 -0.166 0.000 0.981 47 D HN 0.546 nan 8.370 nan 0.000 0.475 48 E N 0.236 120.203 120.200 -0.388 0.000 2.472 48 E HA 0.300 4.633 4.350 -0.027 0.000 0.196 48 E C 1.243 177.619 176.600 -0.373 0.000 1.033 48 E CA 0.220 56.345 56.400 -0.459 0.000 0.886 48 E CB 0.883 30.048 29.700 -0.891 0.000 0.944 48 E HN 0.154 nan 8.360 nan 0.000 0.492 49 G N 1.949 110.443 108.800 -0.511 0.000 2.575 49 G HA2 -0.308 3.636 3.960 -0.027 0.000 0.267 49 G HA3 -0.308 3.636 3.960 -0.027 0.000 0.267 49 G C -0.798 173.947 174.900 -0.259 0.000 1.264 49 G CA -0.130 44.640 45.100 -0.549 0.000 0.935 49 G HN 0.328 nan 8.290 nan 0.000 0.568 50 W N 2.966 124.381 121.300 0.190 0.000 2.446 50 W HA 0.578 5.219 4.660 -0.031 0.000 0.316 50 W C 1.118 177.730 176.519 0.154 0.000 1.376 50 W CA 0.580 58.055 57.345 0.216 0.000 1.300 50 W CB 0.318 29.869 29.460 0.151 0.000 1.351 50 W HN 0.848 nan 8.180 nan 0.000 0.530 51 H N 0.761 119.936 119.070 0.175 0.000 2.947 51 H HA 0.290 4.830 4.556 -0.028 0.000 0.290 51 H C 0.030 175.367 175.328 0.016 0.000 1.430 51 H CA -1.405 54.668 56.048 0.042 0.000 1.189 51 H CB 0.342 30.094 29.762 -0.018 0.000 1.875 51 H HN 0.316 nan 8.280 nan 0.000 0.568 52 N N -0.856 117.810 118.700 -0.057 0.000 2.727 52 N HA -0.180 4.544 4.740 -0.027 0.000 0.249 52 N C -0.910 174.501 175.510 -0.165 0.000 1.048 52 N CA 0.774 53.754 53.050 -0.117 0.000 0.714 52 N CB -1.280 37.104 38.487 -0.172 0.000 0.959 52 N HN 0.932 nan 8.380 nan 0.000 0.544 53 A N 0.977 123.636 122.820 -0.268 0.000 2.451 53 A HA 0.439 4.743 4.320 -0.027 0.000 0.266 53 A C 0.488 177.874 177.584 -0.331 0.000 1.119 53 A CA 0.438 52.184 52.037 -0.484 0.000 0.786 53 A CB 0.262 18.534 19.000 -1.215 0.000 1.061 53 A HN 0.549 nan 8.150 nan 0.000 0.503 54 Q N 0.908 120.674 119.800 -0.056 0.000 2.462 54 Q HA 0.661 4.985 4.340 -0.027 0.000 0.285 54 Q C -1.680 174.437 176.000 0.196 0.000 1.035 54 Q CA -1.076 54.790 55.803 0.105 0.000 0.799 54 Q CB 1.789 30.552 28.738 0.042 0.000 1.452 54 Q HN 0.287 nan 8.270 nan 0.000 0.404 55 V N 2.847 122.872 119.914 0.183 0.000 2.328 55 V HA 0.501 4.605 4.120 -0.027 0.000 0.278 55 V C 0.029 176.205 176.094 0.137 0.000 1.021 55 V CA -0.369 62.016 62.300 0.142 0.000 0.838 55 V CB 0.384 32.253 31.823 0.076 0.000 0.999 55 V HN 0.720 nan 8.190 nan 0.000 0.447 56 I N 2.976 123.631 120.570 0.142 0.000 3.108 56 I HA 0.774 4.928 4.170 -0.027 0.000 0.312 56 I C -2.863 173.345 176.117 0.151 0.000 1.095 56 I CA -3.182 58.199 61.300 0.135 0.000 1.000 56 I CB 2.392 40.424 38.000 0.054 0.000 1.229 56 I HN 0.279 nan 8.210 nan 0.000 0.454 57 P HA 0.031 nan 4.420 nan 0.000 0.269 57 P C -1.357 175.923 177.300 -0.034 0.000 1.209 57 P CA 0.275 63.331 63.100 -0.072 0.000 0.776 57 P CB 0.136 31.793 31.700 -0.071 0.000 0.876 58 Y N 2.639 122.850 120.300 -0.149 0.000 2.569 58 Y HA 0.419 4.952 4.550 -0.028 0.000 0.332 58 Y C 0.727 176.572 175.900 -0.092 0.000 1.120 58 Y CA 1.357 59.389 58.100 -0.113 0.000 1.416 58 Y CB -0.297 38.084 38.460 -0.131 0.000 1.210 58 Y HN 0.549 nan 8.280 nan 0.000 0.528 59 G N 5.476 113.959 108.800 -0.528 0.000 2.559 59 G HA2 0.406 4.350 3.960 -0.027 0.000 0.291 59 G HA3 0.406 4.350 3.960 -0.027 0.000 0.291 59 G C -3.117 171.568 174.900 -0.358 0.000 1.424 59 G CA -1.526 43.380 45.100 -0.324 0.000 0.786 59 G HN 0.433 nan 8.290 nan 0.000 0.485 60 P HA 0.265 nan 4.420 nan 0.000 0.266 60 P C -0.258 176.952 177.300 -0.150 0.000 1.186 60 P CA -0.115 62.886 63.100 -0.165 0.000 0.767 60 P CB 0.513 32.156 31.700 -0.095 0.000 0.820 61 I N 2.066 122.559 120.570 -0.127 0.000 2.498 61 I HA 0.282 4.436 4.170 -0.027 0.000 0.301 61 I C 0.381 176.462 176.117 -0.060 0.000 0.984 61 I CA -0.617 60.627 61.300 -0.094 0.000 1.204 61 I CB 1.365 39.316 38.000 -0.080 0.000 1.362 61 I HN 0.358 nan 8.210 nan 0.000 0.471 62 Q N 4.806 124.578 119.800 -0.047 0.000 2.290 62 Q HA 0.686 5.010 4.340 -0.027 0.000 0.259 62 Q C -1.546 174.441 176.000 -0.021 0.000 0.941 62 Q CA -0.096 55.688 55.803 -0.032 0.000 0.912 62 Q CB 1.414 30.135 28.738 -0.028 0.000 1.244 62 Q HN 0.533 nan 8.270 nan 0.000 0.441 63 L N 2.074 123.288 121.223 -0.015 0.000 2.409 63 L HA 0.460 4.784 4.340 -0.027 0.000 0.262 63 L C -0.729 176.141 176.870 -0.000 0.000 0.992 63 L CA -1.055 53.782 54.840 -0.005 0.000 0.817 63 L CB 2.225 44.285 42.059 0.000 0.000 1.350 63 L HN 0.647 nan 8.230 nan 0.000 0.411 64 D N 2.666 123.069 120.400 0.004 0.000 2.345 64 D HA 0.130 4.754 4.640 -0.027 0.000 0.247 64 D C -1.839 174.477 176.300 0.027 0.000 1.108 64 D CA -1.375 52.630 54.000 0.008 0.000 0.894 64 D CB 2.269 43.070 40.800 0.002 0.000 1.203 64 D HN 0.225 nan 8.370 nan 0.000 0.430 65 P HA -0.140 nan 4.420 nan 0.000 0.217 65 P C 0.966 178.359 177.300 0.154 0.000 1.148 65 P CA 1.212 64.351 63.100 0.066 0.000 0.828 65 P CB 0.137 31.864 31.700 0.046 0.000 0.783 66 S N -2.132 113.608 115.700 0.066 0.000 2.634 66 S HA 0.369 4.822 4.470 -0.027 0.000 0.221 66 S C 0.906 175.511 174.600 0.009 0.000 0.952 66 S CA -0.350 57.829 58.200 -0.035 0.000 0.930 66 S CB -0.853 62.278 63.200 -0.115 0.000 0.780 66 S HN 0.115 nan 8.310 nan 0.000 0.498 67 A N 1.769 124.636 122.820 0.079 0.000 2.566 67 A HA 0.324 4.628 4.320 -0.027 0.000 0.245 67 A C 1.317 178.968 177.584 0.111 0.000 1.056 67 A CA -0.195 51.879 52.037 0.061 0.000 0.757 67 A CB -0.534 18.492 19.000 0.045 0.000 0.979 67 A HN 0.546 nan 8.150 nan 0.000 0.508 68 I N 3.063 123.674 120.570 0.069 0.000 2.185 68 I HA -0.252 3.902 4.170 -0.027 0.000 0.246 68 I C 2.329 178.520 176.117 0.124 0.000 1.088 68 I CA 1.800 63.169 61.300 0.116 0.000 1.347 68 I CB -0.280 37.797 38.000 0.129 0.000 1.041 68 I HN 0.612 nan 8.210 nan 0.000 0.415 69 V N 1.422 121.399 119.914 0.105 0.000 2.568 69 V HA -0.225 3.879 4.120 -0.027 0.000 0.253 69 V C 2.021 178.143 176.094 0.047 0.000 1.072 69 V CA 1.726 64.095 62.300 0.114 0.000 1.084 69 V CB -0.218 31.677 31.823 0.121 0.000 0.676 69 V HN 0.367 nan 8.190 nan 0.000 0.469 70 L N -0.994 120.230 121.223 0.001 0.000 2.599 70 L HA 0.107 4.430 4.340 -0.027 0.000 0.230 70 L C 2.002 178.610 176.870 -0.436 0.000 1.141 70 L CA 0.499 55.243 54.840 -0.161 0.000 0.877 70 L CB -0.450 41.510 42.059 -0.166 0.000 1.009 70 L HN 0.458 nan 8.230 nan 0.000 0.447 71 H N -2.425 116.505 119.070 -0.233 0.000 2.573 71 H HA 0.141 4.681 4.556 -0.028 0.000 0.236 71 H C 0.512 175.551 175.328 -0.481 0.000 0.907 71 H CA 0.403 56.161 56.048 -0.484 0.000 1.058 71 H CB 0.821 30.047 29.762 -0.894 0.000 1.417 71 H HN 0.151 nan 8.280 nan 0.000 0.425 72 Y N 0.825 121.243 120.300 0.195 0.000 2.696 72 Y HA 0.350 4.884 4.550 -0.028 0.000 0.260 72 Y C 1.490 177.501 175.900 0.185 0.000 1.165 72 Y CA -0.289 57.908 58.100 0.162 0.000 1.189 72 Y CB 0.366 38.908 38.460 0.136 0.000 1.180 72 Y HN 0.261 nan 8.280 nan 0.000 0.538 73 G N 1.241 110.192 108.800 0.251 0.000 2.449 73 G HA2 -0.383 3.561 3.960 -0.027 0.000 0.304 73 G HA3 -0.383 3.561 3.960 -0.027 0.000 0.304 73 G C 0.377 175.526 174.900 0.415 0.000 0.962 73 G CA 0.514 45.779 45.100 0.274 0.000 0.943 73 G HN 0.530 nan 8.290 nan 0.000 0.514 74 Q N 0.404 120.417 119.800 0.355 0.000 2.348 74 Q HA 0.433 4.756 4.340 -0.027 0.000 0.251 74 Q C 0.454 176.684 176.000 0.383 0.000 1.113 74 Q CA 0.157 56.176 55.803 0.360 0.000 0.902 74 Q CB 0.061 28.982 28.738 0.306 0.000 1.333 74 Q HN 0.795 nan 8.270 nan 0.000 0.457 75 E N 4.166 124.645 120.200 0.464 0.000 2.388 75 E HA 0.498 4.832 4.350 -0.027 0.000 0.280 75 E C -1.099 175.806 176.600 0.508 0.000 1.019 75 E CA -0.934 55.723 56.400 0.428 0.000 0.806 75 E CB 1.005 30.915 29.700 0.351 0.000 1.246 75 E HN 0.382 nan 8.360 nan 0.000 0.443 76 I N -1.157 119.682 120.570 0.448 0.000 3.102 76 I HA 0.815 4.969 4.170 -0.027 0.000 0.310 76 I C -1.361 175.060 176.117 0.507 0.000 1.246 76 I CA -1.117 60.445 61.300 0.436 0.000 0.979 76 I CB 1.334 39.492 38.000 0.264 0.000 1.267 76 I HN 0.787 nan 8.210 nan 0.000 0.451 77 F N 0.329 120.422 119.950 0.238 0.000 2.745 77 F HA 0.898 5.414 4.527 -0.017 0.000 0.316 77 F C -1.098 174.819 175.800 0.195 0.000 1.155 77 F CA -0.543 57.596 58.000 0.231 0.000 0.937 77 F CB 1.391 40.471 39.000 0.134 0.000 1.361 77 F HN 0.548 nan 8.300 nan 0.000 0.472 78 E N -0.220 120.138 120.200 0.263 0.000 2.445 78 E HA 0.723 5.057 4.350 -0.027 0.000 0.273 78 E C -1.359 175.400 176.600 0.266 0.000 0.961 78 E CA -0.975 55.500 56.400 0.124 0.000 0.807 78 E CB 2.127 31.959 29.700 0.220 0.000 1.362 78 E HN 1.100 nan 8.360 nan 0.000 0.453 79 G N 0.787 109.687 108.800 0.167 0.000 2.684 79 G HA2 0.550 4.493 3.960 -0.027 0.000 0.289 79 G HA3 0.550 4.493 3.960 -0.027 0.000 0.289 79 G C -1.346 173.592 174.900 0.064 0.000 1.416 79 G CA -0.448 44.706 45.100 0.089 0.000 1.235 79 G HN 0.272 nan 8.290 nan 0.000 0.576 80 L N -1.050 120.103 121.223 -0.116 0.000 2.669 80 L HA 0.951 5.275 4.340 -0.027 0.000 0.255 80 L C -0.748 176.092 176.870 -0.051 0.000 1.123 80 L CA -1.388 53.479 54.840 0.045 0.000 0.941 80 L CB 1.168 43.299 42.059 0.120 0.000 1.552 80 L HN 0.434 nan 8.230 nan 0.000 0.394 81 K N -0.280 120.139 120.400 0.032 0.000 2.480 81 K HA 0.930 5.234 4.320 -0.027 0.000 0.258 81 K C -1.507 174.956 176.600 -0.227 0.000 0.990 81 K CA -0.676 55.519 56.287 -0.154 0.000 0.857 81 K CB 2.346 34.653 32.500 -0.321 0.000 1.384 81 K HN 0.940 nan 8.250 nan 0.000 0.446 82 A N 1.479 124.088 122.820 -0.352 0.000 2.355 82 A HA 0.718 5.022 4.320 -0.027 0.000 0.317 82 A C -1.688 175.702 177.584 -0.324 0.000 1.094 82 A CA -0.541 51.376 52.037 -0.200 0.000 0.764 82 A CB 0.418 19.363 19.000 -0.092 0.000 1.230 82 A HN 0.581 nan 8.150 nan 0.000 0.448 83 Y N 0.174 120.493 120.300 0.032 0.000 2.485 83 Y HA 0.673 5.206 4.550 -0.029 0.000 0.345 83 Y C 0.394 176.314 175.900 0.034 0.000 0.998 83 Y CA -0.822 57.325 58.100 0.079 0.000 1.059 83 Y CB 1.713 40.278 38.460 0.175 0.000 1.234 83 Y HN 0.772 nan 8.280 nan 0.000 0.461 84 R N 1.792 122.455 120.500 0.272 0.000 2.265 84 R HA 0.365 4.689 4.340 -0.027 0.000 0.319 84 R C -1.491 175.047 176.300 0.397 0.000 1.006 84 R CA -0.423 55.806 56.100 0.214 0.000 0.880 84 R CB 0.585 30.974 30.300 0.148 0.000 1.077 84 R HN 0.681 nan 8.270 nan 0.000 0.454 85 W N 2.089 123.433 121.300 0.074 0.000 2.415 85 W HA 0.425 5.068 4.660 -0.028 0.000 0.355 85 W C 1.018 177.552 176.519 0.025 0.000 1.161 85 W CA -0.912 56.459 57.345 0.044 0.000 1.315 85 W CB 1.044 30.528 29.460 0.040 0.000 1.261 85 W HN 0.809 nan 8.180 nan 0.000 0.636 86 A N 0.884 123.813 122.820 0.181 0.000 1.986 86 A HA -0.251 4.053 4.320 -0.027 0.000 0.220 86 A C 1.404 179.049 177.584 0.101 0.000 1.171 86 A CA 2.264 54.350 52.037 0.082 0.000 0.640 86 A CB -0.841 18.155 19.000 -0.007 0.000 0.811 86 A HN 0.614 nan 8.150 nan 0.000 0.451 87 D N -2.179 118.312 120.400 0.152 0.000 2.336 87 D HA 0.286 4.910 4.640 -0.027 0.000 0.229 87 D C 1.170 177.540 176.300 0.116 0.000 1.061 87 D CA 0.902 54.977 54.000 0.125 0.000 0.875 87 D CB -0.698 40.191 40.800 0.148 0.000 0.904 87 D HN 0.777 nan 8.370 nan 0.000 0.525 88 G N 0.061 108.938 108.800 0.128 0.000 2.205 88 G HA2 -0.315 3.629 3.960 -0.027 0.000 0.261 88 G HA3 -0.315 3.629 3.960 -0.027 0.000 0.261 88 G C 0.484 175.433 174.900 0.081 0.000 0.980 88 G CA 0.524 45.679 45.100 0.092 0.000 0.632 88 G HN 0.868 nan 8.290 nan 0.000 0.533 89 S N -0.237 115.524 115.700 0.102 0.000 2.603 89 S HA 0.711 5.165 4.470 -0.027 0.000 0.268 89 S C 0.162 174.740 174.600 -0.037 0.000 1.317 89 S CA -0.423 57.793 58.200 0.026 0.000 1.012 89 S CB 1.639 64.848 63.200 0.015 0.000 0.926 89 S HN 0.644 nan 8.310 nan 0.000 0.539 90 I N 1.988 122.502 120.570 -0.095 0.000 2.406 90 I HA 0.503 4.657 4.170 -0.027 0.000 0.290 90 I C -0.277 175.720 176.117 -0.201 0.000 0.999 90 I CA -0.952 60.280 61.300 -0.112 0.000 1.124 90 I CB 1.790 39.763 38.000 -0.046 0.000 1.289 90 I HN 0.723 nan 8.210 nan 0.000 0.441 91 V N 2.039 121.789 119.914 -0.273 0.000 3.126 91 V HA 0.790 4.893 4.120 -0.027 0.000 0.314 91 V C -0.564 175.541 176.094 0.018 0.000 1.138 91 V CA -0.531 61.609 62.300 -0.267 0.000 1.034 91 V CB 1.972 33.375 31.823 -0.699 0.000 1.075 91 V HN 0.687 nan 8.190 nan 0.000 0.442 92 S N 0.449 116.196 115.700 0.079 0.000 2.599 92 S HA 0.733 5.187 4.470 -0.027 0.000 0.287 92 S C -1.366 173.428 174.600 0.324 0.000 1.105 92 S CA -0.484 57.862 58.200 0.243 0.000 0.899 92 S CB 1.559 64.835 63.200 0.127 0.000 1.100 92 S HN 1.053 nan 8.310 nan 0.000 0.482 93 F N 4.528 124.653 119.950 0.292 0.000 2.404 93 F HA 0.507 5.019 4.527 -0.026 0.000 0.358 93 F C 0.961 176.834 175.800 0.122 0.000 1.120 93 F CA -0.333 57.794 58.000 0.211 0.000 1.144 93 F CB 0.126 39.269 39.000 0.238 0.000 1.133 93 F HN 0.836 nan 8.300 nan 0.000 0.495 94 R N 4.841 125.086 120.500 -0.425 0.000 3.225 94 R HA -0.174 4.150 4.340 -0.027 0.000 0.245 94 R C -2.042 174.175 176.300 -0.138 0.000 0.928 94 R CA 0.547 56.410 56.100 -0.394 0.000 0.632 94 R CB -1.472 28.337 30.300 -0.818 0.000 1.038 94 R HN 0.534 nan 8.270 nan 0.000 0.461 95 P HA -0.168 nan 4.420 nan 0.000 0.220 95 P C 0.512 177.840 177.300 0.047 0.000 1.148 95 P CA 1.305 64.465 63.100 0.101 0.000 0.803 95 P CB 0.263 32.050 31.700 0.145 0.000 0.782 96 E N 0.768 120.959 120.200 -0.016 0.000 2.153 96 E HA -0.095 4.239 4.350 -0.027 0.000 0.194 96 E C 2.315 178.829 176.600 -0.142 0.000 0.988 96 E CA 1.487 57.847 56.400 -0.067 0.000 0.811 96 E CB -1.272 28.405 29.700 -0.038 0.000 0.746 96 E HN 0.257 nan 8.360 nan 0.000 0.466 97 A N 1.079 123.819 122.820 -0.134 0.000 1.898 97 A HA -0.206 4.097 4.320 -0.027 0.000 0.216 97 A C 1.780 179.254 177.584 -0.184 0.000 1.181 97 A CA 1.783 53.731 52.037 -0.148 0.000 0.620 97 A CB -0.633 18.273 19.000 -0.156 0.000 0.819 97 A HN 0.236 nan 8.150 nan 0.000 0.442 98 N N 0.412 119.003 118.700 -0.182 0.000 2.244 98 N HA 0.020 4.743 4.740 -0.027 0.000 0.183 98 N C 1.747 176.883 175.510 -0.623 0.000 1.016 98 N CA 1.278 54.191 53.050 -0.229 0.000 0.866 98 N CB -0.308 38.178 38.487 -0.001 0.000 0.980 98 N HN 0.479 nan 8.380 nan 0.000 0.430 99 A N 0.769 123.030 122.820 -0.931 0.000 1.902 99 A HA 0.055 4.359 4.320 -0.027 0.000 0.217 99 A C 2.273 179.505 177.584 -0.588 0.000 1.181 99 A CA 1.685 52.955 52.037 -1.279 0.000 0.623 99 A CB -0.947 17.555 19.000 -0.830 0.000 0.818 99 A HN 0.315 nan 8.150 nan 0.000 0.443 100 A N -0.538 122.066 122.820 -0.361 0.000 1.930 100 A HA -0.108 4.195 4.320 -0.027 0.000 0.217 100 A C 2.236 179.708 177.584 -0.188 0.000 1.175 100 A CA 1.602 53.508 52.037 -0.219 0.000 0.627 100 A CB -0.423 18.486 19.000 -0.152 0.000 0.815 100 A HN 0.525 nan 8.150 nan 0.000 0.443 101 R N -0.975 119.408 120.500 -0.195 0.000 2.148 101 R HA -0.031 4.293 4.340 -0.027 0.000 0.223 101 R C 1.894 178.112 176.300 -0.136 0.000 1.088 101 R CA 1.120 57.136 56.100 -0.141 0.000 0.985 101 R CB -0.288 29.940 30.300 -0.121 0.000 0.880 101 R HN 0.423 nan 8.270 nan 0.000 0.451 102 L N 1.105 122.218 121.223 -0.184 0.000 2.141 102 L HA -0.130 4.194 4.340 -0.027 0.000 0.209 102 L C 1.869 178.686 176.870 -0.089 0.000 1.094 102 L CA 1.701 56.476 54.840 -0.108 0.000 0.763 102 L CB -0.174 41.826 42.059 -0.099 0.000 0.908 102 L HN 0.214 nan 8.230 nan 0.000 0.437 103 Q N -1.106 118.617 119.800 -0.130 0.000 2.083 103 Q HA -0.144 4.180 4.340 -0.027 0.000 0.198 103 Q C 2.294 178.249 176.000 -0.074 0.000 0.969 103 Q CA 1.736 57.482 55.803 -0.096 0.000 0.838 103 Q CB -0.226 28.449 28.738 -0.106 0.000 0.900 103 Q HN 0.730 nan 8.270 nan 0.000 0.436 104 S N 0.094 115.747 115.700 -0.079 0.000 2.383 104 S HA -0.094 4.359 4.470 -0.027 0.000 0.227 104 S C 2.130 176.697 174.600 -0.055 0.000 1.026 104 S CA 1.248 59.410 58.200 -0.064 0.000 0.981 104 S CB -0.265 62.897 63.200 -0.064 0.000 0.818 104 S HN 0.111 nan 8.310 nan 0.000 0.472 105 S N 2.321 117.991 115.700 -0.051 0.000 2.368 105 S HA 0.118 4.572 4.470 -0.027 0.000 0.224 105 S C 2.370 176.952 174.600 -0.029 0.000 1.029 105 S CA 1.010 59.193 58.200 -0.029 0.000 0.988 105 S CB -0.852 62.342 63.200 -0.011 0.000 0.838 105 S HN 0.775 nan 8.310 nan 0.000 0.462 106 A N 1.989 124.792 122.820 -0.029 0.000 1.908 106 A HA -0.146 4.158 4.320 -0.027 0.000 0.218 106 A C 2.137 179.681 177.584 -0.068 0.000 1.181 106 A CA 1.392 53.403 52.037 -0.044 0.000 0.627 106 A CB -0.508 18.461 19.000 -0.051 0.000 0.818 106 A HN 0.411 nan 8.150 nan 0.000 0.445 107 R N -1.266 119.196 120.500 -0.063 0.000 2.083 107 R HA -0.162 4.162 4.340 -0.027 0.000 0.237 107 R C 2.444 178.704 176.300 -0.066 0.000 1.137 107 R CA 1.709 57.772 56.100 -0.061 0.000 0.951 107 R CB -0.283 29.986 30.300 -0.052 0.000 0.851 107 R HN 0.438 nan 8.270 nan 0.000 0.434 108 R N 0.638 121.094 120.500 -0.073 0.000 2.148 108 R HA -0.034 4.290 4.340 -0.027 0.000 0.227 108 R C 1.205 177.427 176.300 -0.131 0.000 1.103 108 R CA 1.129 57.173 56.100 -0.092 0.000 0.983 108 R CB -0.049 30.195 30.300 -0.093 0.000 0.874 108 R HN 0.099 nan 8.270 nan 0.000 0.451 109 L N 0.273 121.417 121.223 -0.132 0.000 2.685 109 L HA 0.378 4.702 4.340 -0.027 0.000 0.233 109 L C 0.363 177.194 176.870 -0.066 0.000 1.173 109 L CA 0.538 55.286 54.840 -0.153 0.000 0.961 109 L CB -0.850 41.117 42.059 -0.153 0.000 1.217 109 L HN 0.364 nan 8.230 nan 0.000 0.478 110 A N 0.471 123.254 122.820 -0.062 0.000 2.791 110 A HA -0.231 4.073 4.320 -0.027 0.000 0.292 110 A C 0.344 177.896 177.584 -0.053 0.000 1.487 110 A CA 0.747 52.763 52.037 -0.036 0.000 0.760 110 A CB -2.306 16.694 19.000 -0.001 0.000 1.031 110 A HN 0.346 nan 8.150 nan 0.000 0.503 111 I N 0.894 121.380 120.570 -0.140 0.000 2.441 111 I HA 0.385 4.539 4.170 -0.027 0.000 0.295 111 I C -1.890 174.005 176.117 -0.370 0.000 0.994 111 I CA -2.620 58.453 61.300 -0.378 0.000 1.144 111 I CB 1.929 39.746 38.000 -0.304 0.000 1.314 111 I HN 0.144 nan 8.210 nan 0.000 0.445 112 P HA 0.047 nan 4.420 nan 0.000 0.264 112 P C -0.718 176.526 177.300 -0.094 0.000 1.193 112 P CA 0.039 62.900 63.100 -0.399 0.000 0.763 112 P CB 0.464 31.598 31.700 -0.944 0.000 0.810 113 E N 1.376 121.581 120.200 0.009 0.000 2.398 113 E HA 0.150 4.484 4.350 -0.027 0.000 0.263 113 E C -0.193 176.499 176.600 0.153 0.000 1.046 113 E CA -0.477 55.951 56.400 0.047 0.000 0.908 113 E CB 0.372 30.075 29.700 0.005 0.000 0.963 113 E HN 0.332 nan 8.360 nan 0.000 0.431 114 L N 4.746 125.921 121.223 -0.080 0.000 2.272 114 L HA 0.358 4.682 4.340 -0.027 0.000 0.289 114 L C -2.530 174.194 176.870 -0.244 0.000 1.032 114 L CA -2.056 52.537 54.840 -0.411 0.000 0.810 114 L CB 1.007 42.639 42.059 -0.711 0.000 1.205 114 L HN 0.251 nan 8.230 nan 0.000 0.422 115 P HA 0.010 nan 4.420 nan 0.000 0.261 115 P C 0.112 177.362 177.300 -0.084 0.000 1.173 115 P CA 0.275 63.324 63.100 -0.085 0.000 0.760 115 P CB 0.490 32.167 31.700 -0.038 0.000 0.783 116 E N 1.936 122.099 120.200 -0.061 0.000 2.118 116 E HA -0.268 4.066 4.350 -0.027 0.000 0.195 116 E C 1.462 178.084 176.600 0.036 0.000 0.992 116 E CA 1.117 57.493 56.400 -0.040 0.000 0.804 116 E CB 0.008 29.666 29.700 -0.070 0.000 0.741 116 E HN 0.502 nan 8.360 nan 0.000 0.458 117 E N 0.634 120.844 120.200 0.016 0.000 2.150 117 E HA -0.112 4.221 4.350 -0.027 0.000 0.193 117 E C 1.892 178.515 176.600 0.038 0.000 0.985 117 E CA 0.547 56.966 56.400 0.031 0.000 0.814 117 E CB 0.049 29.764 29.700 0.025 0.000 0.752 117 E HN 0.035 nan 8.360 nan 0.000 0.466 118 V N 0.508 120.432 119.914 0.016 0.000 2.453 118 V HA -0.146 3.957 4.120 -0.027 0.000 0.247 118 V C 2.059 178.135 176.094 -0.030 0.000 1.048 118 V CA 1.639 63.946 62.300 0.012 0.000 1.049 118 V CB -0.649 31.106 31.823 -0.114 0.000 0.672 118 V HN 0.300 nan 8.190 nan 0.000 0.457 119 F N 0.876 120.699 119.950 -0.211 0.000 2.075 119 F HA -0.188 4.330 4.527 -0.015 0.000 0.297 119 F C 2.138 177.883 175.800 -0.091 0.000 1.113 119 F CA 1.867 59.744 58.000 -0.205 0.000 1.218 119 F CB -0.228 38.660 39.000 -0.187 0.000 0.984 119 F HN 0.039 nan 8.300 nan 0.000 0.472 120 I N 0.116 120.796 120.570 0.182 0.000 2.286 120 I HA -0.252 3.901 4.170 -0.027 0.000 0.248 120 I C 2.329 178.394 176.117 -0.088 0.000 1.115 120 I CA 1.639 62.981 61.300 0.069 0.000 1.392 120 I CB -0.547 37.508 38.000 0.092 0.000 1.065 120 I HN 0.196 nan 8.210 nan 0.000 0.418 121 E N 1.278 121.419 120.200 -0.097 0.000 2.110 121 E HA -0.200 4.134 4.350 -0.027 0.000 0.193 121 E C 2.246 178.597 176.600 -0.415 0.000 0.988 121 E CA 1.808 58.078 56.400 -0.216 0.000 0.804 121 E CB -0.175 29.447 29.700 -0.130 0.000 0.745 121 E HN 0.508 nan 8.360 nan 0.000 0.458 122 S N 0.017 115.531 115.700 -0.310 0.000 2.383 122 S HA -0.171 4.283 4.470 -0.027 0.000 0.229 122 S C 2.088 176.526 174.600 -0.269 0.000 1.030 122 S CA 1.301 59.334 58.200 -0.278 0.000 1.002 122 S CB -0.679 62.533 63.200 0.021 0.000 0.829 122 S HN 0.338 nan 8.310 nan 0.000 0.467 123 L N 0.872 121.932 121.223 -0.273 0.000 2.056 123 L HA -0.033 4.291 4.340 -0.027 0.000 0.207 123 L C 3.191 179.953 176.870 -0.179 0.000 1.078 123 L CA 1.371 56.081 54.840 -0.217 0.000 0.749 123 L CB -0.569 41.370 42.059 -0.200 0.000 0.901 123 L HN 0.282 nan 8.230 nan 0.000 0.433 124 R N -0.240 120.144 120.500 -0.194 0.000 2.081 124 R HA -0.142 4.182 4.340 -0.027 0.000 0.235 124 R C 2.356 178.538 176.300 -0.197 0.000 1.131 124 R CA 1.016 57.014 56.100 -0.170 0.000 0.960 124 R CB -0.349 29.853 30.300 -0.163 0.000 0.856 124 R HN 0.427 nan 8.270 nan 0.000 0.436 125 Q N 0.713 120.331 119.800 -0.302 0.000 2.096 125 Q HA -0.159 4.165 4.340 -0.027 0.000 0.204 125 Q C 2.204 178.092 176.000 -0.186 0.000 0.982 125 Q CA 1.144 56.764 55.803 -0.305 0.000 0.850 125 Q CB -0.332 28.081 28.738 -0.542 0.000 0.901 125 Q HN 0.208 nan 8.270 nan 0.000 0.422 126 L N 0.283 121.412 121.223 -0.157 0.000 2.056 126 L HA -0.103 4.221 4.340 -0.027 0.000 0.207 126 L C 2.019 178.846 176.870 -0.070 0.000 1.078 126 L CA 1.278 56.062 54.840 -0.092 0.000 0.749 126 L CB -0.531 41.482 42.059 -0.077 0.000 0.901 126 L HN 0.054 nan 8.230 nan 0.000 0.433 127 I N 0.135 120.660 120.570 -0.075 0.000 2.394 127 I HA -0.175 3.979 4.170 -0.027 0.000 0.251 127 I C 2.567 178.661 176.117 -0.038 0.000 1.136 127 I CA 1.293 62.569 61.300 -0.041 0.000 1.425 127 I CB -1.050 36.920 38.000 -0.049 0.000 1.079 127 I HN 0.294 nan 8.210 nan 0.000 0.425 128 A N 0.020 122.797 122.820 -0.072 0.000 1.978 128 A HA -0.157 4.147 4.320 -0.027 0.000 0.220 128 A C 2.320 179.865 177.584 -0.065 0.000 1.170 128 A CA 2.257 54.253 52.037 -0.068 0.000 0.636 128 A CB -0.907 18.038 19.000 -0.091 0.000 0.810 128 A HN 0.365 nan 8.150 nan 0.000 0.448 129 V N -4.333 115.524 119.914 -0.094 0.000 3.263 129 V HA 0.168 4.272 4.120 -0.027 0.000 0.248 129 V C 0.444 176.539 176.094 0.001 0.000 1.145 129 V CA 1.090 63.306 62.300 -0.140 0.000 1.107 129 V CB -0.064 31.506 31.823 -0.421 0.000 0.797 129 V HN 0.283 nan 8.190 nan 0.000 0.467 130 D N 0.980 121.427 120.400 0.078 0.000 2.670 130 D HA 0.136 4.759 4.640 -0.027 0.000 0.255 130 D C 1.555 178.010 176.300 0.258 0.000 1.286 130 D CA 0.645 54.811 54.000 0.277 0.000 0.830 130 D CB 0.853 41.776 40.800 0.206 0.000 1.065 130 D HN 0.801 nan 8.370 nan 0.000 0.486 131 E N 0.951 121.228 120.200 0.129 0.000 2.160 131 E HA -0.204 4.129 4.350 -0.027 0.000 0.195 131 E C 1.296 177.952 176.600 0.093 0.000 0.991 131 E CA 1.259 57.710 56.400 0.086 0.000 0.810 131 E CB -0.082 29.640 29.700 0.036 0.000 0.742 131 E HN 0.005 nan 8.360 nan 0.000 0.466 132 K N -0.561 119.886 120.400 0.078 0.000 2.515 132 K HA -0.074 4.230 4.320 -0.027 0.000 0.196 132 K C 0.590 177.118 176.600 -0.120 0.000 1.038 132 K CA 1.029 57.292 56.287 -0.039 0.000 0.967 132 K CB -0.169 32.267 32.500 -0.106 0.000 0.780 132 K HN 0.340 nan 8.250 nan 0.000 0.483 133 W N 0.259 121.554 121.300 -0.010 0.000 3.290 133 W HA 0.078 4.722 4.660 -0.026 0.000 0.287 133 W C -0.180 176.325 176.519 -0.023 0.000 1.288 133 W CA -0.285 57.048 57.345 -0.020 0.000 1.725 133 W CB 0.486 29.936 29.460 -0.018 0.000 1.103 133 W HN -0.317 nan 8.180 nan 0.000 0.670 134 V N 3.182 123.185 119.914 0.149 0.000 2.455 134 V HA 0.144 4.247 4.120 -0.027 0.000 0.273 134 V C -1.670 174.461 176.094 0.061 0.000 1.045 134 V CA -1.991 60.364 62.300 0.092 0.000 0.976 134 V CB 0.259 32.122 31.823 0.067 0.000 0.993 134 V HN -0.310 nan 8.190 nan 0.000 0.475 135 P HA 0.115 nan 4.420 nan 0.000 0.269 135 P C -2.521 174.815 177.300 0.059 0.000 1.211 135 P CA -0.721 62.409 63.100 0.049 0.000 0.781 135 P CB -0.208 31.530 31.700 0.063 0.000 0.877 136 P HA 0.050 nan 4.420 nan 0.000 0.268 136 P C -0.468 176.880 177.300 0.080 0.000 1.208 136 P CA 0.258 63.386 63.100 0.048 0.000 0.777 136 P CB 0.224 31.938 31.700 0.024 0.000 0.875 137 A N 2.337 125.212 122.820 0.091 0.000 2.466 137 A HA 0.458 4.762 4.320 -0.027 0.000 0.238 137 A C 0.824 178.449 177.584 0.068 0.000 1.074 137 A CA 0.574 52.681 52.037 0.116 0.000 0.774 137 A CB -1.179 17.889 19.000 0.113 0.000 1.015 137 A HN 0.876 nan 8.150 nan 0.000 0.498 138 G N -0.195 108.639 108.800 0.057 0.000 3.144 138 G HA2 0.520 4.464 3.960 -0.027 0.000 0.247 138 G HA3 0.520 4.464 3.960 -0.027 0.000 0.247 138 G C 0.658 175.576 174.900 0.030 0.000 0.899 138 G CA 0.452 45.558 45.100 0.010 0.000 0.822 138 G HN 2.953 nan 8.290 nan 0.000 0.362 139 G N 0.966 109.789 108.800 0.038 0.000 2.352 139 G HA2 0.517 4.460 3.960 -0.027 0.000 0.302 139 G HA3 0.517 4.460 3.960 -0.027 0.000 0.302 139 G C 0.073 175.019 174.900 0.076 0.000 1.370 139 G CA 0.256 45.386 45.100 0.048 0.000 0.918 139 G HN 0.652 nan 8.290 nan 0.000 0.610 140 E N -0.264 119.980 120.200 0.072 0.000 2.478 140 E HA 0.125 4.459 4.350 -0.027 0.000 0.194 140 E C 0.264 176.933 176.600 0.116 0.000 1.045 140 E CA 0.274 56.728 56.400 0.090 0.000 0.868 140 E CB 0.341 30.082 29.700 0.069 0.000 0.885 140 E HN 0.444 nan 8.360 nan 0.000 0.505 141 E N 0.725 120.989 120.200 0.107 0.000 2.373 141 E HA 0.341 4.675 4.350 -0.027 0.000 0.263 141 E C -0.364 176.305 176.600 0.115 0.000 1.073 141 E CA -0.122 56.340 56.400 0.103 0.000 0.894 141 E CB 1.520 31.267 29.700 0.079 0.000 1.008 141 E HN -0.086 nan 8.360 nan 0.000 0.420 142 S N 0.784 116.529 115.700 0.075 0.000 2.683 142 S HA 0.513 4.967 4.470 -0.027 0.000 0.269 142 S C -2.225 172.369 174.600 -0.009 0.000 1.165 142 S CA -0.828 57.366 58.200 -0.010 0.000 0.840 142 S CB 0.362 63.464 63.200 -0.163 0.000 1.169 142 S HN 0.286 nan 8.310 nan 0.000 0.490 143 L N 3.072 124.248 121.223 -0.078 0.000 2.294 143 L HA 0.586 4.910 4.340 -0.027 0.000 0.283 143 L C -1.167 175.692 176.870 -0.019 0.000 1.015 143 L CA -0.396 54.434 54.840 -0.016 0.000 0.831 143 L CB 0.793 42.848 42.059 -0.007 0.000 1.217 143 L HN 0.735 nan 8.230 nan 0.000 0.420 144 Y N 5.508 125.747 120.300 -0.102 0.000 2.402 144 Y HA 0.463 4.996 4.550 -0.028 0.000 0.333 144 Y C -0.805 175.055 175.900 -0.067 0.000 1.076 144 Y CA -0.234 57.819 58.100 -0.078 0.000 1.299 144 Y CB 0.569 38.948 38.460 -0.134 0.000 1.197 144 Y HN 0.528 nan 8.280 nan 0.000 0.517 145 L N 7.455 128.361 121.223 -0.529 0.000 2.296 145 L HA 0.483 4.807 4.340 -0.027 0.000 0.286 145 L C -0.389 176.165 176.870 -0.528 0.000 1.023 145 L CA -1.016 53.595 54.840 -0.381 0.000 0.812 145 L CB 1.370 43.294 42.059 -0.225 0.000 1.223 145 L HN 0.484 nan 8.230 nan 0.000 0.421 146 R N 5.042 125.396 120.500 -0.244 0.000 2.335 146 R HA 0.453 4.777 4.340 -0.027 0.000 0.302 146 R C -2.831 173.559 176.300 0.150 0.000 1.147 146 R CA -2.152 53.904 56.100 -0.072 0.000 1.111 146 R CB 0.785 31.077 30.300 -0.013 0.000 1.122 146 R HN 0.161 nan 8.270 nan 0.000 0.557 147 P HA 0.391 nan 4.420 nan 0.000 0.290 147 P C -1.282 176.294 177.300 0.460 0.000 1.276 147 P CA -0.274 62.943 63.100 0.195 0.000 0.808 147 P CB 0.647 32.519 31.700 0.286 0.000 0.966 148 F N -0.223 119.697 119.950 -0.049 0.000 2.693 148 F HA 0.744 5.253 4.527 -0.030 0.000 0.309 148 F C -1.881 173.986 175.800 0.112 0.000 1.129 148 F CA -1.394 56.677 58.000 0.119 0.000 0.948 148 F CB 0.998 40.077 39.000 0.132 0.000 1.315 148 F HN -0.031 nan 8.300 nan 0.000 0.447 149 V N 3.154 123.242 119.914 0.290 0.000 2.638 149 V HA 0.649 4.753 4.120 -0.027 0.000 0.306 149 V C -0.270 176.017 176.094 0.321 0.000 1.052 149 V CA -0.762 61.691 62.300 0.256 0.000 0.885 149 V CB 1.812 33.837 31.823 0.337 0.000 0.999 149 V HN 0.854 nan 8.190 nan 0.000 0.424 150 I N 1.112 121.856 120.570 0.289 0.000 2.689 150 I HA 0.973 5.127 4.170 -0.027 0.000 0.299 150 I C 0.119 176.421 176.117 0.307 0.000 1.059 150 I CA -1.038 60.439 61.300 0.295 0.000 1.055 150 I CB 2.217 40.345 38.000 0.212 0.000 1.243 150 I HN 0.612 nan 8.210 nan 0.000 0.425 151 A N 3.102 126.066 122.820 0.239 0.000 2.354 151 A HA 0.503 4.807 4.320 -0.027 0.000 0.281 151 A C 0.846 178.399 177.584 -0.053 0.000 1.174 151 A CA 0.116 52.127 52.037 -0.044 0.000 0.828 151 A CB -0.095 18.900 19.000 -0.010 0.000 1.099 151 A HN 0.927 nan 8.150 nan 0.000 0.516 152 T N -0.396 114.083 114.554 -0.126 0.000 3.044 152 T HA 0.181 4.515 4.350 -0.027 0.000 0.260 152 T C 0.452 175.112 174.700 -0.066 0.000 1.019 152 T CA 0.032 62.102 62.100 -0.051 0.000 0.921 152 T CB -0.142 68.716 68.868 -0.016 0.000 1.053 152 T HN 0.698 nan 8.240 nan 0.000 0.533 153 E N 3.769 123.894 120.200 -0.124 0.000 2.376 153 E HA 0.181 4.514 4.350 -0.027 0.000 0.266 153 E C -2.146 174.427 176.600 -0.044 0.000 1.009 153 E CA -2.009 54.338 56.400 -0.087 0.000 0.902 153 E CB 0.880 30.510 29.700 -0.117 0.000 0.972 153 E HN 0.240 nan 8.360 nan 0.000 0.439 154 P HA 0.247 nan 4.420 nan 0.000 0.275 154 P C -0.458 176.827 177.300 -0.024 0.000 1.266 154 P CA -0.068 63.017 63.100 -0.025 0.000 0.793 154 P CB 0.690 32.376 31.700 -0.022 0.000 1.074 155 G N -0.486 108.291 108.800 -0.037 0.000 3.226 155 G HA2 -0.093 3.851 3.960 -0.027 0.000 0.685 155 G HA3 -0.093 3.851 3.960 -0.027 0.000 0.685 155 G C 0.014 174.905 174.900 -0.014 0.000 1.207 155 G CA -0.680 44.406 45.100 -0.024 0.000 0.877 155 G HN 0.403 nan 8.290 nan 0.000 0.585 156 L N 1.568 122.776 121.223 -0.024 0.000 2.612 156 L HA 0.276 4.600 4.340 -0.027 0.000 0.230 156 L C 1.907 178.885 176.870 0.181 0.000 1.140 156 L CA 0.531 55.384 54.840 0.022 0.000 0.896 156 L CB -0.207 41.816 42.059 -0.060 0.000 1.065 156 L HN 0.726 nan 8.230 nan 0.000 0.447 157 G N 0.215 109.075 108.800 0.099 0.000 2.483 157 G HA2 0.334 4.278 3.960 -0.027 0.000 0.248 157 G HA3 0.334 4.278 3.960 -0.027 0.000 0.248 157 G C -0.270 174.611 174.900 -0.032 0.000 1.248 157 G CA -0.294 44.826 45.100 0.033 0.000 0.838 157 G HN -0.090 nan 8.290 nan 0.000 0.566 158 V N 4.799 124.588 119.914 -0.207 0.000 2.372 158 V HA 0.579 4.683 4.120 -0.027 0.000 0.261 158 V C 0.321 176.301 176.094 -0.191 0.000 1.055 158 V CA -0.228 61.818 62.300 -0.423 0.000 0.930 158 V CB -0.323 31.201 31.823 -0.500 0.000 1.031 158 V HN 1.040 nan 8.190 nan 0.000 0.479 159 R N 4.755 125.185 120.500 -0.116 0.000 2.828 159 R HA 0.391 4.715 4.340 -0.027 0.000 0.280 159 R C -3.653 172.656 176.300 0.015 0.000 1.020 159 R CA -1.740 54.335 56.100 -0.042 0.000 0.855 159 R CB 0.090 30.375 30.300 -0.025 0.000 1.278 159 R HN 0.325 nan 8.270 nan 0.000 0.495 160 P HA 0.089 nan 4.420 nan 0.000 0.265 160 P C -0.232 177.127 177.300 0.100 0.000 1.193 160 P CA 0.129 63.291 63.100 0.104 0.000 0.765 160 P CB 0.597 32.359 31.700 0.102 0.000 0.823 161 S N 2.192 117.946 115.700 0.090 0.000 2.579 161 S HA 0.076 4.530 4.470 -0.027 0.000 0.275 161 S C 1.089 175.642 174.600 -0.079 0.000 1.345 161 S CA -0.261 57.850 58.200 -0.149 0.000 1.031 161 S CB 0.040 62.895 63.200 -0.575 0.000 0.892 161 S HN 0.309 nan 8.310 nan 0.000 0.529 162 N N 1.816 120.461 118.700 -0.092 0.000 2.254 162 N HA 0.177 4.901 4.740 -0.027 0.000 0.190 162 N C -0.767 174.793 175.510 0.083 0.000 1.107 162 N CA 0.260 53.352 53.050 0.070 0.000 0.869 162 N CB 0.453 38.961 38.487 0.035 0.000 0.983 162 N HN 0.676 nan 8.380 nan 0.000 0.487 163 E N -0.180 119.914 120.200 -0.177 0.000 2.272 163 E HA 0.419 4.753 4.350 -0.027 0.000 0.269 163 E C -1.291 175.095 176.600 -0.356 0.000 0.877 163 E CA -0.565 55.785 56.400 -0.083 0.000 0.755 163 E CB 1.894 31.552 29.700 -0.070 0.000 1.192 163 E HN 0.000 nan 8.360 nan 0.000 0.422 164 Y N 0.176 120.538 120.300 0.103 0.000 2.615 164 Y HA 0.521 5.057 4.550 -0.022 0.000 0.341 164 Y C -0.430 175.560 175.900 0.151 0.000 1.089 164 Y CA -1.109 57.047 58.100 0.094 0.000 1.049 164 Y CB 2.251 40.733 38.460 0.037 0.000 1.296 164 Y HN 0.330 nan 8.280 nan 0.000 0.470 165 R N 1.389 122.099 120.500 0.350 0.000 2.502 165 R HA 0.386 4.710 4.340 -0.027 0.000 0.300 165 R C -2.169 174.282 176.300 0.251 0.000 0.984 165 R CA -0.761 55.500 56.100 0.268 0.000 0.882 165 R CB 1.167 31.520 30.300 0.089 0.000 1.180 165 R HN 0.772 nan 8.270 nan 0.000 0.444 166 Y N 5.727 126.132 120.300 0.175 0.000 2.326 166 Y HA 0.475 5.009 4.550 -0.028 0.000 0.337 166 Y C -1.430 174.333 175.900 -0.227 0.000 1.023 166 Y CA -0.345 57.720 58.100 -0.059 0.000 1.143 166 Y CB 0.788 39.149 38.460 -0.165 0.000 1.183 166 Y HN 0.499 nan 8.280 nan 0.000 0.485 167 L N 6.914 127.444 121.223 -1.156 0.000 2.354 167 L HA 0.553 4.877 4.340 -0.027 0.000 0.269 167 L C -1.558 174.666 176.870 -1.076 0.000 1.005 167 L CA -1.307 52.889 54.840 -1.073 0.000 0.819 167 L CB 2.117 43.469 42.059 -1.180 0.000 1.311 167 L HN 0.623 nan 8.230 nan 0.000 0.423 168 L N 4.604 125.518 121.223 -0.515 0.000 2.446 168 L HA 0.627 4.951 4.340 -0.027 0.000 0.268 168 L C -0.762 176.095 176.870 -0.023 0.000 0.975 168 L CA -0.190 54.502 54.840 -0.247 0.000 0.848 168 L CB 1.420 43.346 42.059 -0.222 0.000 1.225 168 L HN 0.463 nan 8.230 nan 0.000 0.410 169 I N 1.806 122.436 120.570 0.101 0.000 2.846 169 I HA 1.029 5.183 4.170 -0.027 0.000 0.307 169 I C -0.589 175.552 176.117 0.041 0.000 1.053 169 I CA -0.882 60.495 61.300 0.128 0.000 1.050 169 I CB 2.202 40.349 38.000 0.245 0.000 1.239 169 I HN 0.683 nan 8.210 nan 0.000 0.439 170 A N 2.687 125.506 122.820 -0.001 0.000 2.386 170 A HA 0.776 5.080 4.320 -0.027 0.000 0.311 170 A C -0.756 176.782 177.584 -0.077 0.000 1.068 170 A CA -0.592 51.411 52.037 -0.058 0.000 0.743 170 A CB 1.742 20.683 19.000 -0.099 0.000 1.258 170 A HN 0.751 nan 8.150 nan 0.000 0.429 171 S N 2.334 117.994 115.700 -0.066 0.000 2.733 171 S HA 0.670 5.124 4.470 -0.027 0.000 0.294 171 S C -3.080 171.451 174.600 -0.114 0.000 1.149 171 S CA -1.284 56.804 58.200 -0.186 0.000 1.034 171 S CB 1.244 64.269 63.200 -0.291 0.000 1.015 171 S HN 0.395 nan 8.310 nan 0.000 0.486 172 P HA 0.275 nan 4.420 nan 0.000 0.265 172 P C -1.378 175.924 177.300 0.003 0.000 1.187 172 P CA 0.089 63.219 63.100 0.049 0.000 0.766 172 P CB 0.526 32.314 31.700 0.146 0.000 0.820 173 A N 2.651 125.505 122.820 0.057 0.000 2.374 173 A HA 0.642 4.946 4.320 -0.027 0.000 0.305 173 A C 0.922 178.591 177.584 0.142 0.000 1.053 173 A CA -0.072 52.036 52.037 0.119 0.000 0.726 173 A CB 1.440 20.564 19.000 0.207 0.000 1.229 173 A HN 0.553 nan 8.150 nan 0.000 0.431 174 G N 0.795 109.688 108.800 0.155 0.000 2.662 174 G HA2 0.545 4.489 3.960 -0.027 0.000 0.207 174 G HA3 0.545 4.489 3.960 -0.027 0.000 0.207 174 G C 0.455 175.428 174.900 0.122 0.000 1.154 174 G CA 0.850 46.022 45.100 0.120 0.000 0.837 174 G HN 1.950 nan 8.290 nan 0.000 0.580 175 A N -1.702 121.201 122.820 0.139 0.000 2.555 175 A HA 0.546 4.850 4.320 -0.027 0.000 0.297 175 A C -0.308 177.322 177.584 0.076 0.000 1.060 175 A CA -0.515 51.580 52.037 0.097 0.000 0.710 175 A CB 0.594 19.640 19.000 0.075 0.000 1.282 175 A HN 0.168 nan 8.150 nan 0.000 0.399 176 Y N 2.725 122.884 120.300 -0.235 0.000 2.114 176 Y HA 0.273 4.808 4.550 -0.025 0.000 0.284 176 Y C 0.593 176.341 175.900 -0.253 0.000 1.119 176 Y CA 0.945 58.727 58.100 -0.529 0.000 1.108 176 Y CB -0.255 37.635 38.460 -0.950 0.000 0.995 176 Y HN 0.586 nan 8.280 nan 0.000 0.491 177 F N 1.242 121.092 119.950 -0.167 0.000 2.406 177 F HA 0.154 4.664 4.527 -0.027 0.000 0.327 177 F C 1.154 176.882 175.800 -0.119 0.000 1.153 177 F CA -0.546 57.335 58.000 -0.198 0.000 1.218 177 F CB 0.658 39.623 39.000 -0.058 0.000 1.215 177 F HN -0.160 nan 8.300 nan 0.000 0.570 178 K N 0.990 121.457 120.400 0.111 0.000 2.627 178 K HA 0.147 4.450 4.320 -0.027 0.000 0.212 178 K C 0.963 177.584 176.600 0.036 0.000 1.041 178 K CA 0.148 56.458 56.287 0.038 0.000 1.205 178 K CB 0.104 32.601 32.500 -0.005 0.000 0.936 178 K HN 0.840 nan 8.250 nan 0.000 0.489 179 G N -0.573 108.272 108.800 0.075 0.000 2.571 179 G HA2 0.246 4.190 3.960 -0.027 0.000 0.204 179 G HA3 0.246 4.190 3.960 -0.027 0.000 0.204 179 G C 0.901 175.845 174.900 0.073 0.000 1.315 179 G CA 0.315 45.445 45.100 0.051 0.000 0.593 179 G HN 0.345 nan 8.290 nan 0.000 1.002 180 G N 1.399 110.273 108.800 0.123 0.000 3.181 180 G HA2 -0.377 3.567 3.960 -0.027 0.000 0.322 180 G HA3 -0.377 3.567 3.960 -0.027 0.000 0.322 180 G C 1.162 176.113 174.900 0.086 0.000 1.246 180 G CA 0.712 45.876 45.100 0.107 0.000 0.989 180 G HN 0.796 nan 8.290 nan 0.000 0.607 181 I N 1.743 122.347 120.570 0.057 0.000 3.616 181 I HA 0.244 4.398 4.170 -0.027 0.000 0.306 181 I C 0.389 176.530 176.117 0.039 0.000 1.232 181 I CA 0.520 61.845 61.300 0.042 0.000 1.182 181 I CB -0.317 37.702 38.000 0.030 0.000 1.007 181 I HN -0.000 nan 8.210 nan 0.000 0.479 182 K N 2.256 122.684 120.400 0.046 0.000 2.270 182 K HA 0.460 4.764 4.320 -0.027 0.000 0.255 182 K C -2.414 174.204 176.600 0.031 0.000 0.936 182 K CA -1.958 54.346 56.287 0.029 0.000 0.809 182 K CB 1.213 33.721 32.500 0.013 0.000 1.131 182 K HN -0.192 nan 8.250 nan 0.000 0.427 183 P HA 0.160 nan 4.420 nan 0.000 0.274 183 P C -0.660 176.636 177.300 -0.008 0.000 1.237 183 P CA -0.590 62.528 63.100 0.030 0.000 0.793 183 P CB 0.970 32.694 31.700 0.041 0.000 0.977 184 V N -1.303 118.601 119.914 -0.016 0.000 2.919 184 V HA 0.734 4.838 4.120 -0.027 0.000 0.316 184 V C 0.061 176.145 176.094 -0.017 0.000 1.077 184 V CA -0.957 61.302 62.300 -0.069 0.000 0.977 184 V CB 1.335 33.051 31.823 -0.178 0.000 1.039 184 V HN 0.706 nan 8.190 nan 0.000 0.441 185 S N 1.946 117.634 115.700 -0.020 0.000 2.578 185 S HA 0.869 5.322 4.470 -0.027 0.000 0.283 185 S C -0.239 174.371 174.600 0.017 0.000 1.195 185 S CA -0.159 58.062 58.200 0.035 0.000 1.050 185 S CB 1.349 64.588 63.200 0.064 0.000 1.012 185 S HN 2.122 nan 8.310 nan 0.000 0.511 186 V N -0.566 119.355 119.914 0.012 0.000 2.914 186 V HA 0.710 4.814 4.120 -0.027 0.000 0.314 186 V C -0.938 175.196 176.094 0.066 0.000 1.084 186 V CA -1.033 61.283 62.300 0.028 0.000 0.963 186 V CB 1.689 33.531 31.823 0.033 0.000 1.025 186 V HN 1.092 nan 8.190 nan 0.000 0.432 187 W N 5.533 126.782 121.300 -0.084 0.000 2.471 187 W HA 0.628 5.272 4.660 -0.026 0.000 0.318 187 W C -1.715 174.771 176.519 -0.054 0.000 1.034 187 W CA -1.109 56.196 57.345 -0.068 0.000 1.224 187 W CB 1.841 31.267 29.460 -0.057 0.000 1.335 187 W HN 0.697 nan 8.180 nan 0.000 0.452 188 L N 6.038 126.781 121.223 -0.800 0.000 2.325 188 L HA 0.070 4.394 4.340 -0.027 0.000 0.284 188 L C 1.108 177.469 176.870 -0.848 0.000 1.089 188 L CA -0.076 54.403 54.840 -0.601 0.000 0.836 188 L CB 0.876 42.711 42.059 -0.374 0.000 1.184 188 L HN 0.369 nan 8.230 nan 0.000 0.444 189 S N 1.306 116.760 115.700 -0.409 0.000 2.515 189 S HA -0.048 4.406 4.470 -0.027 0.000 0.285 189 S C 0.858 175.476 174.600 0.030 0.000 1.265 189 S CA -0.130 58.026 58.200 -0.075 0.000 1.079 189 S CB 0.147 63.371 63.200 0.040 0.000 0.877 189 S HN 0.639 nan 8.310 nan 0.000 0.493 190 H N 3.164 122.261 119.070 0.045 0.000 2.553 190 H HA 0.316 4.856 4.556 -0.026 0.000 0.276 190 H C 1.728 177.057 175.328 0.001 0.000 0.979 190 H CA 1.219 57.274 56.048 0.012 0.000 1.268 190 H CB 0.304 30.112 29.762 0.077 0.000 1.450 190 H HN 0.745 nan 8.280 nan 0.000 0.527 191 E N -0.984 119.221 120.200 0.008 0.000 2.276 191 E HA 0.027 4.361 4.350 -0.027 0.000 0.193 191 E C -0.633 175.726 176.600 -0.400 0.000 0.983 191 E CA 0.020 56.246 56.400 -0.290 0.000 0.861 191 E CB 0.447 29.870 29.700 -0.462 0.000 0.817 191 E HN 0.341 nan 8.360 nan 0.000 0.485 192 Y N -0.387 120.031 120.300 0.197 0.000 2.562 192 Y HA 0.397 4.930 4.550 -0.028 0.000 0.343 192 Y C -0.101 176.028 175.900 0.381 0.000 1.025 192 Y CA -1.294 56.974 58.100 0.281 0.000 1.082 192 Y CB 1.757 40.454 38.460 0.395 0.000 1.264 192 Y HN -0.213 nan 8.280 nan 0.000 0.478 193 V N -0.529 119.669 119.914 0.473 0.000 2.823 193 V HA 0.598 4.702 4.120 -0.027 0.000 0.312 193 V C 0.452 176.496 176.094 -0.083 0.000 1.072 193 V CA -1.055 61.424 62.300 0.298 0.000 0.937 193 V CB 2.132 34.034 31.823 0.133 0.000 1.013 193 V HN 0.919 nan 8.190 nan 0.000 0.430 194 R N 1.955 122.173 120.500 -0.469 0.000 2.119 194 R HA 0.537 4.861 4.340 -0.027 0.000 0.222 194 R C 0.592 176.611 176.300 -0.468 0.000 1.088 194 R CA 1.363 56.821 56.100 -1.072 0.000 0.984 194 R CB 0.290 29.742 30.300 -1.415 0.000 0.884 194 R HN 1.190 nan 8.270 nan 0.000 0.447 195 A N -0.833 121.845 122.820 -0.237 0.000 2.515 195 A HA 0.450 4.754 4.320 -0.027 0.000 0.292 195 A C -1.353 176.200 177.584 -0.053 0.000 1.065 195 A CA -0.373 51.593 52.037 -0.118 0.000 0.641 195 A CB 1.065 19.997 19.000 -0.113 0.000 1.306 195 A HN 0.239 nan 8.150 nan 0.000 0.441 196 S N -0.598 115.087 115.700 -0.026 0.000 2.618 196 S HA 0.873 5.327 4.470 -0.027 0.000 0.277 196 S C -3.261 171.333 174.600 -0.009 0.000 1.138 196 S CA -1.507 56.688 58.200 -0.008 0.000 0.844 196 S CB 1.230 64.432 63.200 0.005 0.000 1.127 196 S HN 0.495 nan 8.310 nan 0.000 0.474 197 P HA 0.316 nan 4.420 nan 0.000 0.262 197 P C 0.840 178.133 177.300 -0.011 0.000 1.182 197 P CA 1.638 64.731 63.100 -0.011 0.000 0.761 197 P CB -0.011 31.684 31.700 -0.008 0.000 0.795 198 G N 1.691 110.481 108.800 -0.016 0.000 2.160 198 G HA2 -0.053 3.890 3.960 -0.027 0.000 0.244 198 G HA3 -0.053 3.890 3.960 -0.027 0.000 0.244 198 G C 0.462 175.352 174.900 -0.016 0.000 1.022 198 G CA -0.193 44.897 45.100 -0.016 0.000 0.741 198 G HN 0.896 nan 8.290 nan 0.000 0.508 199 G N -1.513 107.277 108.800 -0.017 0.000 3.212 199 G HA2 0.758 4.702 3.960 -0.027 0.000 0.188 199 G HA3 0.758 4.702 3.960 -0.027 0.000 0.188 199 G C 0.772 175.659 174.900 -0.020 0.000 1.254 199 G CA 0.834 45.928 45.100 -0.012 0.000 0.957 199 G HN 1.149 nan 8.290 nan 0.000 0.596 200 T N -2.804 111.751 114.554 0.002 0.000 3.215 200 T HA 0.332 4.666 4.350 -0.027 0.000 0.271 200 T C 1.791 176.516 174.700 0.041 0.000 1.012 200 T CA 0.843 62.948 62.100 0.008 0.000 0.899 200 T CB 0.726 69.609 68.868 0.024 0.000 1.089 200 T HN 0.669 nan 8.240 nan 0.000 0.552 201 G N 1.627 110.426 108.800 -0.001 0.000 2.432 201 G HA2 0.044 3.988 3.960 -0.027 0.000 0.219 201 G HA3 0.044 3.988 3.960 -0.027 0.000 0.219 201 G C 1.480 176.369 174.900 -0.019 0.000 1.135 201 G CA 0.455 45.536 45.100 -0.031 0.000 0.767 201 G HN 0.728 nan 8.290 nan 0.000 0.550 202 A N -0.395 122.416 122.820 -0.015 0.000 2.259 202 A HA 0.731 5.035 4.320 -0.027 0.000 0.208 202 A C 1.149 178.728 177.584 -0.009 0.000 1.201 202 A CA 0.890 52.917 52.037 -0.017 0.000 0.824 202 A CB -0.155 18.830 19.000 -0.026 0.000 0.838 202 A HN 0.723 nan 8.150 nan 0.000 0.485 203 A N -0.357 122.473 122.820 0.017 0.000 2.355 203 A HA 0.636 4.940 4.320 -0.027 0.000 0.324 203 A C -0.045 177.588 177.584 0.080 0.000 1.117 203 A CA -0.668 51.387 52.037 0.031 0.000 0.785 203 A CB 0.671 19.688 19.000 0.030 0.000 1.254 203 A HN 0.176 nan 8.150 nan 0.000 0.453 204 K N 1.676 122.076 120.400 0.001 0.000 2.142 204 K HA 0.285 4.589 4.320 -0.027 0.000 0.250 204 K C -1.341 175.311 176.600 0.088 0.000 1.148 204 K CA 0.067 56.281 56.287 -0.122 0.000 1.040 204 K CB -0.246 31.940 32.500 -0.525 0.000 1.569 204 K HN 0.498 nan 8.250 nan 0.000 0.361 205 F N 1.767 121.815 119.950 0.163 0.000 2.444 205 F HA 0.399 4.912 4.527 -0.024 0.000 0.342 205 F C 1.061 177.109 175.800 0.414 0.000 1.121 205 F CA -1.177 56.977 58.000 0.256 0.000 0.997 205 F CB 1.295 40.384 39.000 0.149 0.000 1.130 205 F HN 0.412 nan 8.300 nan 0.000 0.454 206 G N 3.766 112.577 108.800 0.018 0.000 2.503 206 G HA2 -0.293 3.651 3.960 -0.027 0.000 0.221 206 G HA3 -0.293 3.651 3.960 -0.027 0.000 0.221 206 G C 1.590 176.221 174.900 -0.448 0.000 1.131 206 G CA 0.865 45.884 45.100 -0.135 0.000 0.756 206 G HN 1.012 nan 8.290 nan 0.000 0.572 207 G N 0.881 108.836 108.800 -1.409 0.000 2.450 207 G HA2 -0.265 3.678 3.960 -0.027 0.000 0.220 207 G HA3 -0.265 3.678 3.960 -0.027 0.000 0.220 207 G C 1.726 176.419 174.900 -0.344 0.000 1.130 207 G CA 1.127 45.686 45.100 -0.901 0.000 0.760 207 G HN 0.430 nan 8.290 nan 0.000 0.557 208 N N -0.023 118.532 118.700 -0.242 0.000 2.166 208 N HA -0.089 4.635 4.740 -0.027 0.000 0.186 208 N C 1.772 177.189 175.510 -0.156 0.000 1.019 208 N CA 0.989 53.980 53.050 -0.098 0.000 0.856 208 N CB -0.408 38.042 38.487 -0.062 0.000 0.993 208 N HN 0.473 nan 8.380 nan 0.000 0.426 209 Y N 1.020 121.285 120.300 -0.059 0.000 2.243 209 Y HA 0.096 4.628 4.550 -0.029 0.000 0.293 209 Y C 2.420 178.311 175.900 -0.016 0.000 1.124 209 Y CA 0.836 58.936 58.100 -0.001 0.000 1.159 209 Y CB -0.605 37.867 38.460 0.020 0.000 1.008 209 Y HN 0.007 nan 8.280 nan 0.000 0.527 210 A N 0.250 123.122 122.820 0.088 0.000 1.908 210 A HA -0.170 4.134 4.320 -0.027 0.000 0.218 210 A C 2.324 179.917 177.584 0.014 0.000 1.181 210 A CA 1.860 53.916 52.037 0.032 0.000 0.627 210 A CB -1.191 17.801 19.000 -0.014 0.000 0.818 210 A HN 0.384 nan 8.150 nan 0.000 0.445 211 A N -0.123 122.692 122.820 -0.009 0.000 2.209 211 A HA 0.111 4.415 4.320 -0.027 0.000 0.212 211 A C 2.132 179.701 177.584 -0.025 0.000 1.158 211 A CA 1.678 53.704 52.037 -0.017 0.000 0.742 211 A CB -0.574 18.415 19.000 -0.019 0.000 0.790 211 A HN 0.976 nan 8.150 nan 0.000 0.472 212 S N -1.054 114.658 115.700 0.019 0.000 2.540 212 S HA 0.194 4.648 4.470 -0.027 0.000 0.218 212 S C 1.553 176.237 174.600 0.140 0.000 0.977 212 S CA 0.162 58.462 58.200 0.167 0.000 0.918 212 S CB -0.503 62.846 63.200 0.248 0.000 0.806 212 S HN 0.412 nan 8.310 nan 0.000 0.496 213 L N 0.957 122.215 121.223 0.058 0.000 2.012 213 L HA -0.082 4.242 4.340 -0.027 0.000 0.210 213 L C 2.539 179.395 176.870 -0.022 0.000 1.073 213 L CA 1.466 56.330 54.840 0.039 0.000 0.748 213 L CB -0.753 41.323 42.059 0.028 0.000 0.891 213 L HN 0.334 nan 8.230 nan 0.000 0.431 214 L N -0.406 120.744 121.223 -0.120 0.000 2.083 214 L HA -0.206 4.118 4.340 -0.027 0.000 0.209 214 L C 2.889 179.641 176.870 -0.196 0.000 1.083 214 L CA 1.139 55.870 54.840 -0.181 0.000 0.752 214 L CB -0.667 41.214 42.059 -0.297 0.000 0.899 214 L HN 0.275 nan 8.230 nan 0.000 0.433 215 A N -0.476 122.160 122.820 -0.307 0.000 1.933 215 A HA -0.283 4.021 4.320 -0.027 0.000 0.218 215 A C 2.179 179.778 177.584 0.025 0.000 1.175 215 A CA 1.873 53.886 52.037 -0.041 0.000 0.628 215 A CB -0.463 18.579 19.000 0.069 0.000 0.814 215 A HN 0.407 nan 8.150 nan 0.000 0.444 216 Q N 0.030 119.839 119.800 0.015 0.000 2.079 216 Q HA 0.028 4.351 4.340 -0.027 0.000 0.200 216 Q C 2.011 178.017 176.000 0.009 0.000 0.974 216 Q CA 2.142 57.958 55.803 0.023 0.000 0.840 216 Q CB -0.706 28.074 28.738 0.069 0.000 0.898 216 Q HN 0.518 nan 8.270 nan 0.000 0.430 217 A N 0.330 123.152 122.820 0.004 0.000 1.933 217 A HA -0.253 4.051 4.320 -0.027 0.000 0.218 217 A C 2.094 179.659 177.584 -0.031 0.000 1.175 217 A CA 1.734 53.765 52.037 -0.011 0.000 0.628 217 A CB -0.749 18.247 19.000 -0.005 0.000 0.814 217 A HN 0.615 nan 8.150 nan 0.000 0.444 218 Q N -0.601 119.196 119.800 -0.006 0.000 2.079 218 Q HA -0.107 4.216 4.340 -0.027 0.000 0.200 218 Q C 2.214 178.081 176.000 -0.220 0.000 0.974 218 Q CA 1.480 57.249 55.803 -0.057 0.000 0.840 218 Q CB -0.361 28.436 28.738 0.099 0.000 0.898 218 Q HN 0.605 nan 8.270 nan 0.000 0.430 219 A N 0.928 123.685 122.820 -0.104 0.000 1.892 219 A HA -0.210 4.094 4.320 -0.027 0.000 0.218 219 A C 2.298 179.793 177.584 -0.148 0.000 1.188 219 A CA 1.981 53.958 52.037 -0.100 0.000 0.631 219 A CB -1.139 17.921 19.000 0.100 0.000 0.822 219 A HN 0.573 nan 8.150 nan 0.000 0.447 220 A N -0.398 122.363 122.820 -0.098 0.000 1.933 220 A HA -0.158 4.146 4.320 -0.027 0.000 0.218 220 A C 1.861 179.367 177.584 -0.129 0.000 1.175 220 A CA 1.650 53.631 52.037 -0.093 0.000 0.628 220 A CB -0.527 18.435 19.000 -0.064 0.000 0.814 220 A HN 0.656 nan 8.150 nan 0.000 0.444 221 E N -0.801 119.305 120.200 -0.157 0.000 2.268 221 E HA -0.076 4.258 4.350 -0.027 0.000 0.195 221 E C 1.199 177.656 176.600 -0.239 0.000 0.995 221 E CA 0.757 57.056 56.400 -0.168 0.000 0.836 221 E CB -0.097 29.514 29.700 -0.148 0.000 0.763 221 E HN 0.438 nan 8.360 nan 0.000 0.491 222 M N -0.639 118.745 119.600 -0.359 0.000 2.563 222 M HA 0.157 4.621 4.480 -0.027 0.000 0.231 222 M C 1.004 177.162 176.300 -0.237 0.000 1.136 222 M CA 0.461 55.495 55.300 -0.443 0.000 1.026 222 M CB 0.126 32.149 32.600 -0.961 0.000 1.597 222 M HN 0.221 nan 8.290 nan 0.000 0.495 223 G N 0.761 109.464 108.800 -0.162 0.000 2.137 223 G HA2 -0.210 3.733 3.960 -0.027 0.000 0.237 223 G HA3 -0.210 3.733 3.960 -0.027 0.000 0.237 223 G C -0.016 174.852 174.900 -0.054 0.000 1.002 223 G CA 0.015 45.057 45.100 -0.096 0.000 0.702 223 G HN 0.499 nan 8.290 nan 0.000 0.515 224 C N -0.282 118.993 119.300 -0.043 0.000 2.562 224 C HA 0.655 5.099 4.460 -0.027 0.000 0.332 224 C C 1.378 176.352 174.990 -0.026 0.000 1.201 224 C CA -0.401 58.621 59.018 0.008 0.000 1.803 224 C CB 1.744 29.547 27.740 0.105 0.000 2.328 224 C HN 0.415 nan 8.230 nan 0.000 0.500 225 D N -0.071 120.304 120.400 -0.042 0.000 2.120 225 D HA 0.006 4.630 4.640 -0.027 0.000 0.202 225 D C 0.463 176.710 176.300 -0.090 0.000 0.972 225 D CA 1.344 55.287 54.000 -0.094 0.000 0.837 225 D CB 0.214 40.921 40.800 -0.155 0.000 0.989 225 D HN 0.553 nan 8.370 nan 0.000 0.469 226 Q N 0.094 119.860 119.800 -0.057 0.000 2.451 226 Q HA 0.433 4.757 4.340 -0.027 0.000 0.281 226 Q C -0.796 175.204 176.000 0.000 0.000 1.099 226 Q CA -0.751 55.034 55.803 -0.031 0.000 0.806 226 Q CB 3.049 31.760 28.738 -0.045 0.000 1.419 226 Q HN -0.063 nan 8.270 nan 0.000 0.427 227 V N 0.887 120.770 119.914 -0.053 0.000 2.617 227 V HA 0.557 4.661 4.120 -0.027 0.000 0.298 227 V C -0.846 175.055 176.094 -0.321 0.000 1.048 227 V CA -0.424 61.774 62.300 -0.170 0.000 0.964 227 V CB 1.697 33.314 31.823 -0.343 0.000 1.004 227 V HN 0.525 nan 8.190 nan 0.000 0.466 228 V N 5.859 125.568 119.914 -0.341 0.000 2.540 228 V HA 0.482 4.586 4.120 -0.027 0.000 0.302 228 V C -0.945 174.964 176.094 -0.309 0.000 1.035 228 V CA -0.689 61.469 62.300 -0.236 0.000 0.873 228 V CB 1.849 33.689 31.823 0.029 0.000 0.992 228 V HN 0.986 nan 8.190 nan 0.000 0.428 229 W N 4.849 126.208 121.300 0.099 0.000 2.376 229 W HA 0.737 5.383 4.660 -0.022 0.000 0.322 229 W C -0.311 176.256 176.519 0.079 0.000 1.160 229 W CA -0.490 56.904 57.345 0.082 0.000 1.218 229 W CB 0.753 30.255 29.460 0.070 0.000 1.205 229 W HN 0.288 nan 8.180 nan 0.000 0.559 230 L N 3.229 124.636 121.223 0.307 0.000 2.333 230 L HA 0.317 4.640 4.340 -0.027 0.000 0.269 230 L C 0.400 177.381 176.870 0.186 0.000 1.010 230 L CA -1.368 53.589 54.840 0.195 0.000 0.818 230 L CB 1.142 43.263 42.059 0.103 0.000 1.306 230 L HN 0.476 nan 8.230 nan 0.000 0.430 231 D N 1.404 121.904 120.400 0.166 0.000 2.506 231 D HA -0.075 4.549 4.640 -0.027 0.000 0.234 231 D C 0.658 177.018 176.300 0.102 0.000 1.143 231 D CA 0.123 54.206 54.000 0.139 0.000 0.871 231 D CB 1.725 42.636 40.800 0.185 0.000 1.190 231 D HN 0.643 nan 8.370 nan 0.000 0.459 232 A N 3.199 126.063 122.820 0.074 0.000 2.167 232 A HA -0.027 4.277 4.320 -0.027 0.000 0.214 232 A C 2.081 179.687 177.584 0.037 0.000 1.151 232 A CA 0.233 52.302 52.037 0.052 0.000 0.735 232 A CB -0.210 18.813 19.000 0.038 0.000 0.802 232 A HN 0.621 nan 8.150 nan 0.000 0.467 233 I N -0.167 120.433 120.570 0.049 0.000 2.270 233 I HA -0.076 4.078 4.170 -0.027 0.000 0.239 233 I C 1.911 178.053 176.117 0.042 0.000 1.080 233 I CA 1.299 62.624 61.300 0.042 0.000 1.383 233 I CB -1.437 36.593 38.000 0.049 0.000 1.097 233 I HN 0.399 nan 8.210 nan 0.000 0.420 234 E N 0.432 120.674 120.200 0.071 0.000 2.476 234 E HA 0.095 4.429 4.350 -0.027 0.000 0.199 234 E C -0.114 176.479 176.600 -0.012 0.000 1.021 234 E CA -0.229 56.195 56.400 0.041 0.000 0.907 234 E CB 0.407 30.160 29.700 0.088 0.000 0.974 234 E HN 0.212 nan 8.360 nan 0.000 0.489 235 R N 0.392 120.895 120.500 0.004 0.000 3.525 235 R HA -0.240 4.084 4.340 -0.027 0.000 0.276 235 R C 0.896 177.157 176.300 -0.065 0.000 1.116 235 R CA 0.806 56.890 56.100 -0.026 0.000 0.745 235 R CB -1.830 28.425 30.300 -0.074 0.000 1.185 235 R HN 0.279 nan 8.270 nan 0.000 0.454 236 R N -0.589 119.842 120.500 -0.114 0.000 2.444 236 R HA 0.111 4.435 4.340 -0.027 0.000 0.201 236 R C -0.172 175.925 176.300 -0.339 0.000 0.861 236 R CA 0.196 56.120 56.100 -0.292 0.000 1.034 236 R CB 0.627 30.614 30.300 -0.521 0.000 1.347 236 R HN 0.109 nan 8.270 nan 0.000 0.659 237 Y N 1.398 121.706 120.300 0.014 0.000 2.336 237 Y HA 0.226 4.763 4.550 -0.023 0.000 0.335 237 Y C 0.253 176.180 175.900 0.045 0.000 1.046 237 Y CA -0.690 57.416 58.100 0.010 0.000 1.198 237 Y CB 1.449 39.903 38.460 -0.011 0.000 1.182 237 Y HN -0.273 nan 8.280 nan 0.000 0.502 238 V N 4.737 124.766 119.914 0.192 0.000 2.585 238 V HA -0.031 4.073 4.120 -0.027 0.000 0.296 238 V C 0.437 176.634 176.094 0.172 0.000 1.035 238 V CA 0.400 62.817 62.300 0.195 0.000 1.084 238 V CB 0.701 32.649 31.823 0.208 0.000 0.953 238 V HN 0.938 nan 8.190 nan 0.000 0.483 239 E N 2.992 123.306 120.200 0.191 0.000 2.175 239 E HA 0.278 4.612 4.350 -0.027 0.000 0.193 239 E C -0.068 176.621 176.600 0.149 0.000 0.962 239 E CA -0.030 56.462 56.400 0.154 0.000 0.981 239 E CB 0.661 30.461 29.700 0.167 0.000 1.093 239 E HN 0.808 nan 8.360 nan 0.000 0.483 240 E N -0.046 120.301 120.200 0.246 0.000 2.458 240 E HA 0.395 4.729 4.350 -0.027 0.000 0.278 240 E C -1.271 175.508 176.600 0.297 0.000 1.004 240 E CA -0.587 55.958 56.400 0.242 0.000 0.823 240 E CB 2.392 32.242 29.700 0.250 0.000 1.396 240 E HN -0.042 nan 8.360 nan 0.000 0.463 241 M N 1.831 121.573 119.600 0.236 0.000 2.072 241 M HA 0.382 4.846 4.480 -0.027 0.000 0.331 241 M C 0.391 176.855 176.300 0.273 0.000 1.004 241 M CA 0.297 55.706 55.300 0.181 0.000 0.952 241 M CB 0.431 33.123 32.600 0.152 0.000 1.511 241 M HN 0.805 nan 8.290 nan 0.000 0.422 242 G N 3.746 112.723 108.800 0.295 0.000 2.651 242 G HA2 -0.326 3.618 3.960 -0.027 0.000 0.315 242 G HA3 -0.326 3.618 3.960 -0.027 0.000 0.315 242 G C 0.405 175.573 174.900 0.448 0.000 1.258 242 G CA 0.174 45.541 45.100 0.446 0.000 1.002 242 G HN 1.131 nan 8.290 nan 0.000 0.551 243 G N -0.593 108.427 108.800 0.367 0.000 3.949 243 G HA2 0.569 4.512 3.960 -0.027 0.000 0.295 243 G HA3 0.569 4.512 3.960 -0.027 0.000 0.295 243 G C 0.077 175.127 174.900 0.249 0.000 1.286 243 G CA 0.330 45.614 45.100 0.307 0.000 1.171 243 G HN 0.538 nan 8.290 nan 0.000 0.586 244 M N -0.182 119.561 119.600 0.238 0.000 2.501 244 M HA 0.292 4.756 4.480 -0.027 0.000 0.293 244 M C -0.762 175.643 176.300 0.174 0.000 1.192 244 M CA -0.733 54.685 55.300 0.197 0.000 0.886 244 M CB 2.457 35.190 32.600 0.221 0.000 1.710 244 M HN 0.006 nan 8.290 nan 0.000 0.457 245 N N 0.849 119.641 118.700 0.153 0.000 2.445 245 N HA 0.655 5.379 4.740 -0.027 0.000 0.264 245 N C -1.404 174.145 175.510 0.064 0.000 1.227 245 N CA -0.373 52.734 53.050 0.096 0.000 0.963 245 N CB 0.899 39.441 38.487 0.092 0.000 1.188 245 N HN 0.413 nan 8.380 nan 0.000 0.491 246 L N 1.187 122.351 121.223 -0.097 0.000 2.346 246 L HA 0.568 4.892 4.340 -0.027 0.000 0.274 246 L C -1.232 175.314 176.870 -0.541 0.000 1.007 246 L CA -0.614 54.062 54.840 -0.272 0.000 0.818 246 L CB 1.092 42.952 42.059 -0.331 0.000 1.284 246 L HN 0.417 nan 8.230 nan 0.000 0.424 247 F N 1.294 120.736 119.950 -0.845 0.000 2.551 247 F HA 0.567 5.078 4.527 -0.027 0.000 0.316 247 F C -0.640 174.582 175.800 -0.962 0.000 1.089 247 F CA -0.436 57.067 58.000 -0.829 0.000 0.915 247 F CB 1.937 40.185 39.000 -1.254 0.000 1.186 247 F HN 0.069 nan 8.300 nan 0.000 0.456 248 F N 2.154 122.020 119.950 -0.140 0.000 2.493 248 F HA 0.618 5.127 4.527 -0.030 0.000 0.329 248 F C -0.518 175.377 175.800 0.158 0.000 1.126 248 F CA -1.182 56.785 58.000 -0.056 0.000 0.937 248 F CB 1.655 40.644 39.000 -0.019 0.000 1.146 248 F HN -0.034 nan 8.300 nan 0.000 0.442 249 V N 4.449 124.504 119.914 0.236 0.000 2.370 249 V HA 0.333 4.436 4.120 -0.027 0.000 0.279 249 V C -0.470 175.732 176.094 0.181 0.000 1.029 249 V CA -0.770 61.671 62.300 0.235 0.000 0.870 249 V CB 0.799 32.704 31.823 0.137 0.000 0.984 249 V HN 0.522 nan 8.190 nan 0.000 0.451 250 F N 3.409 123.391 119.950 0.053 0.000 2.415 250 F HA 0.714 5.225 4.527 -0.026 0.000 0.348 250 F C 1.074 176.891 175.800 0.028 0.000 1.119 250 F CA 0.560 58.589 58.000 0.048 0.000 1.069 250 F CB 1.702 40.726 39.000 0.040 0.000 1.124 250 F HN 0.837 nan 8.300 nan 0.000 0.472 251 G N 1.884 110.771 108.800 0.145 0.000 2.593 251 G HA2 0.020 3.964 3.960 -0.027 0.000 0.237 251 G HA3 0.020 3.964 3.960 -0.027 0.000 0.237 251 G C -0.606 174.333 174.900 0.065 0.000 1.312 251 G CA -0.199 44.964 45.100 0.105 0.000 0.896 251 G HN 0.963 nan 8.290 nan 0.000 0.574 252 S N -2.137 113.601 115.700 0.064 0.000 2.636 252 S HA 0.802 5.255 4.470 -0.027 0.000 0.268 252 S C 0.644 175.299 174.600 0.092 0.000 1.159 252 S CA 1.218 59.447 58.200 0.049 0.000 0.815 252 S CB 0.888 64.117 63.200 0.049 0.000 1.130 252 S HN 3.094 nan 8.310 nan 0.000 0.471 253 G N 0.986 109.855 108.800 0.116 0.000 2.645 253 G HA2 -0.053 3.891 3.960 -0.027 0.000 0.239 253 G HA3 -0.053 3.891 3.960 -0.027 0.000 0.239 253 G C 0.915 176.013 174.900 0.331 0.000 1.331 253 G CA 0.279 45.483 45.100 0.174 0.000 0.890 253 G HN 1.819 nan 8.290 nan 0.000 0.572 254 G N -0.552 108.405 108.800 0.261 0.000 2.509 254 G HA2 0.212 4.156 3.960 -0.027 0.000 0.218 254 G HA3 0.212 4.156 3.960 -0.027 0.000 0.218 254 G C 1.898 176.976 174.900 0.297 0.000 1.124 254 G CA 1.942 47.200 45.100 0.263 0.000 0.776 254 G HN 1.955 nan 8.290 nan 0.000 0.547 255 S N -0.356 115.486 115.700 0.237 0.000 2.575 255 S HA 0.598 5.052 4.470 -0.027 0.000 0.215 255 S C 1.246 175.969 174.600 0.204 0.000 0.966 255 S CA 0.306 58.620 58.200 0.190 0.000 0.911 255 S CB 0.243 63.517 63.200 0.123 0.000 0.780 255 S HN 0.509 nan 8.310 nan 0.000 0.514 256 A N 2.721 125.671 122.820 0.217 0.000 2.466 256 A HA 0.513 4.817 4.320 -0.027 0.000 0.238 256 A C 0.617 178.255 177.584 0.089 0.000 1.074 256 A CA -0.593 51.490 52.037 0.077 0.000 0.774 256 A CB 0.174 19.095 19.000 -0.132 0.000 1.015 256 A HN 0.745 nan 8.150 nan 0.000 0.498 257 R N 0.688 121.243 120.500 0.091 0.000 2.750 257 R HA 0.730 5.053 4.340 -0.027 0.000 0.281 257 R C -2.049 174.325 176.300 0.122 0.000 0.972 257 R CA -0.847 55.314 56.100 0.101 0.000 0.912 257 R CB 0.900 31.235 30.300 0.059 0.000 1.187 257 R HN 0.350 nan 8.270 nan 0.000 0.464 258 L N 2.079 123.382 121.223 0.133 0.000 2.317 258 L HA 0.494 4.818 4.340 -0.027 0.000 0.281 258 L C -0.581 176.381 176.870 0.153 0.000 1.024 258 L CA -0.723 54.245 54.840 0.214 0.000 0.810 258 L CB 2.087 44.325 42.059 0.299 0.000 1.240 258 L HN 0.464 nan 8.230 nan 0.000 0.427 259 V N 1.742 121.765 119.914 0.181 0.000 2.540 259 V HA 0.737 4.841 4.120 -0.027 0.000 0.302 259 V C -0.206 175.925 176.094 0.060 0.000 1.035 259 V CA -0.443 61.881 62.300 0.040 0.000 0.873 259 V CB 2.061 33.829 31.823 -0.092 0.000 0.992 259 V HN 0.795 nan 8.190 nan 0.000 0.428 260 T N 5.866 120.346 114.554 -0.123 0.000 2.933 260 T HA 0.537 4.870 4.350 -0.027 0.000 0.305 260 T C -2.990 171.583 174.700 -0.211 0.000 1.092 260 T CA -1.728 60.179 62.100 -0.321 0.000 1.008 260 T CB 2.318 70.619 68.868 -0.944 0.000 1.102 260 T HN 0.372 nan 8.240 nan 0.000 0.469 261 P HA 0.067 nan 4.420 nan 0.000 0.264 261 P C -0.205 177.020 177.300 -0.126 0.000 1.183 261 P CA -0.010 63.024 63.100 -0.110 0.000 0.763 261 P CB 0.361 32.029 31.700 -0.053 0.000 0.807 262 E N 4.744 124.877 120.200 -0.112 0.000 2.371 262 E HA 0.036 4.370 4.350 -0.027 0.000 0.257 262 E C -0.525 176.028 176.600 -0.078 0.000 1.134 262 E CA -0.275 56.067 56.400 -0.096 0.000 0.919 262 E CB 0.368 30.009 29.700 -0.099 0.000 1.025 262 E HN 0.355 nan 8.360 nan 0.000 0.438 263 L N 3.215 124.400 121.223 -0.063 0.000 2.415 263 L HA 0.007 4.330 4.340 -0.027 0.000 0.269 263 L C 1.475 178.315 176.870 -0.051 0.000 1.244 263 L CA -0.019 54.792 54.840 -0.049 0.000 1.113 263 L CB -0.391 41.645 42.059 -0.038 0.000 1.352 263 L HN 0.584 nan 8.230 nan 0.000 0.433 264 S N -0.010 115.657 115.700 -0.056 0.000 2.547 264 S HA -0.028 4.426 4.470 -0.027 0.000 0.235 264 S C 1.579 176.153 174.600 -0.045 0.000 0.980 264 S CA 0.546 58.711 58.200 -0.058 0.000 0.941 264 S CB 0.108 63.271 63.200 -0.061 0.000 0.763 264 S HN 0.899 nan 8.310 nan 0.000 0.532 265 G N 0.763 109.540 108.800 -0.039 0.000 2.259 265 G HA2 -0.305 3.638 3.960 -0.027 0.000 0.217 265 G HA3 -0.305 3.638 3.960 -0.027 0.000 0.217 265 G C 1.027 175.908 174.900 -0.031 0.000 1.001 265 G CA 0.589 45.669 45.100 -0.034 0.000 0.627 265 G HN 1.299 nan 8.290 nan 0.000 0.501 266 S N -0.706 114.975 115.700 -0.031 0.000 2.512 266 S HA 0.614 5.067 4.470 -0.027 0.000 0.216 266 S C 0.776 175.354 174.600 -0.036 0.000 1.006 266 S CA 0.435 58.616 58.200 -0.032 0.000 0.915 266 S CB 0.572 63.754 63.200 -0.030 0.000 0.824 266 S HN 0.814 nan 8.310 nan 0.000 0.497 267 L N 2.724 123.928 121.223 -0.031 0.000 2.395 267 L HA 0.410 4.734 4.340 -0.027 0.000 0.269 267 L C -0.184 176.673 176.870 -0.022 0.000 1.133 267 L CA -0.636 54.189 54.840 -0.025 0.000 0.812 267 L CB 1.144 43.189 42.059 -0.023 0.000 1.125 267 L HN 0.283 nan 8.230 nan 0.000 0.452 268 L N 7.119 128.335 121.223 -0.013 0.000 2.315 268 L HA 0.362 4.686 4.340 -0.027 0.000 0.283 268 L C -2.099 174.774 176.870 0.005 0.000 1.089 268 L CA -1.558 53.281 54.840 -0.003 0.000 0.833 268 L CB 0.841 42.907 42.059 0.012 0.000 1.170 268 L HN 0.526 nan 8.230 nan 0.000 0.442 269 P HA 0.062 nan 4.420 nan 0.000 0.258 269 P C 0.204 177.512 177.300 0.014 0.000 1.563 269 P CA -0.011 63.088 63.100 -0.001 0.000 1.241 269 P CB 0.093 31.784 31.700 -0.015 0.000 1.811 270 G N 2.129 110.953 108.800 0.040 0.000 2.441 270 G HA2 0.067 4.011 3.960 -0.027 0.000 0.243 270 G HA3 0.067 4.011 3.960 -0.027 0.000 0.243 270 G C 1.037 175.973 174.900 0.061 0.000 1.281 270 G CA -0.452 44.687 45.100 0.064 0.000 0.854 270 G HN 0.349 nan 8.290 nan 0.000 0.560 271 I N 1.098 121.700 120.570 0.054 0.000 2.406 271 I HA -0.121 4.033 4.170 -0.027 0.000 0.249 271 I C 2.823 178.984 176.117 0.073 0.000 1.122 271 I CA 1.053 62.370 61.300 0.027 0.000 1.431 271 I CB -0.152 37.858 38.000 0.017 0.000 1.087 271 I HN 0.486 nan 8.210 nan 0.000 0.424 272 T N 0.607 115.237 114.554 0.127 0.000 2.746 272 T HA -0.211 4.122 4.350 -0.027 0.000 0.267 272 T C 1.991 176.778 174.700 0.145 0.000 1.039 272 T CA 1.325 63.498 62.100 0.122 0.000 1.142 272 T CB -0.309 68.622 68.868 0.105 0.000 0.866 272 T HN 0.334 nan 8.240 nan 0.000 0.444 273 R N 1.240 121.871 120.500 0.219 0.000 2.080 273 R HA -0.166 4.158 4.340 -0.027 0.000 0.236 273 R C 2.305 178.786 176.300 0.302 0.000 1.137 273 R CA 1.996 58.326 56.100 0.384 0.000 0.943 273 R CB -0.535 29.934 30.300 0.281 0.000 0.846 273 R HN 0.395 nan 8.270 nan 0.000 0.431 274 D N -0.430 120.059 120.400 0.148 0.000 2.123 274 D HA -0.120 4.504 4.640 -0.027 0.000 0.196 274 D C 1.492 177.833 176.300 0.067 0.000 0.992 274 D CA 1.611 55.667 54.000 0.094 0.000 0.833 274 D CB 0.139 40.951 40.800 0.019 0.000 0.954 274 D HN 0.274 nan 8.370 nan 0.000 0.455 275 S N 0.432 116.109 115.700 -0.037 0.000 2.355 275 S HA -0.074 4.379 4.470 -0.027 0.000 0.222 275 S C 2.228 176.891 174.600 0.105 0.000 1.031 275 S CA 0.453 58.549 58.200 -0.172 0.000 0.993 275 S CB -0.242 62.725 63.200 -0.389 0.000 0.859 275 S HN 0.315 nan 8.310 nan 0.000 0.453 276 L N 1.051 122.324 121.223 0.083 0.000 2.131 276 L HA -0.078 4.246 4.340 -0.027 0.000 0.210 276 L C 2.214 179.155 176.870 0.119 0.000 1.092 276 L CA 0.849 55.715 54.840 0.043 0.000 0.759 276 L CB -0.550 41.389 42.059 -0.200 0.000 0.903 276 L HN 0.288 nan 8.230 nan 0.000 0.435 277 L N -0.693 120.663 121.223 0.222 0.000 2.046 277 L HA -0.240 4.084 4.340 -0.027 0.000 0.208 277 L C 2.678 179.676 176.870 0.213 0.000 1.077 277 L CA 1.094 56.097 54.840 0.271 0.000 0.747 277 L CB -0.311 41.911 42.059 0.271 0.000 0.896 277 L HN 0.286 nan 8.230 nan 0.000 0.432 278 Q N 0.234 120.159 119.800 0.208 0.000 2.123 278 Q HA -0.139 4.185 4.340 -0.027 0.000 0.199 278 Q C 2.133 178.259 176.000 0.209 0.000 0.966 278 Q CA 1.537 57.445 55.803 0.175 0.000 0.845 278 Q CB -0.177 28.656 28.738 0.158 0.000 0.907 278 Q HN 0.440 nan 8.270 nan 0.000 0.439 279 L N -0.362 121.034 121.223 0.288 0.000 2.093 279 L HA -0.103 4.221 4.340 -0.027 0.000 0.208 279 L C 2.351 179.339 176.870 0.197 0.000 1.085 279 L CA 0.952 55.948 54.840 0.261 0.000 0.755 279 L CB -0.732 41.493 42.059 0.278 0.000 0.904 279 L HN 0.306 nan 8.230 nan 0.000 0.435 280 A N -0.324 122.637 122.820 0.235 0.000 1.902 280 A HA -0.205 4.099 4.320 -0.027 0.000 0.217 280 A C 2.356 180.073 177.584 0.221 0.000 1.181 280 A CA 2.375 54.618 52.037 0.343 0.000 0.623 280 A CB -0.887 18.330 19.000 0.360 0.000 0.818 280 A HN 0.369 nan 8.150 nan 0.000 0.443 281 T N 0.291 114.947 114.554 0.170 0.000 2.746 281 T HA -0.117 4.217 4.350 -0.027 0.000 0.267 281 T C 1.467 176.194 174.700 0.045 0.000 1.039 281 T CA 1.477 63.642 62.100 0.108 0.000 1.142 281 T CB -0.423 68.509 68.868 0.107 0.000 0.866 281 T HN 0.478 nan 8.240 nan 0.000 0.444 282 D N 1.588 122.027 120.400 0.064 0.000 2.149 282 D HA -0.027 4.597 4.640 -0.027 0.000 0.198 282 D C 2.154 178.405 176.300 -0.082 0.000 0.990 282 D CA 1.115 55.128 54.000 0.022 0.000 0.839 282 D CB -0.341 40.507 40.800 0.079 0.000 0.948 282 D HN 0.437 nan 8.370 nan 0.000 0.460 283 A N -0.384 122.344 122.820 -0.153 0.000 2.167 283 A HA 0.344 4.647 4.320 -0.027 0.000 0.214 283 A C 1.858 179.135 177.584 -0.511 0.000 1.151 283 A CA 1.383 53.193 52.037 -0.379 0.000 0.735 283 A CB -0.119 18.539 19.000 -0.569 0.000 0.802 283 A HN 0.296 nan 8.150 nan 0.000 0.467 284 G N -2.346 106.267 108.800 -0.312 0.000 2.176 284 G HA2 -0.199 3.745 3.960 -0.027 0.000 0.232 284 G HA3 -0.199 3.745 3.960 -0.027 0.000 0.232 284 G C -0.078 174.750 174.900 -0.120 0.000 0.986 284 G CA -0.025 44.949 45.100 -0.209 0.000 0.643 284 G HN 0.272 nan 8.290 nan 0.000 0.522 285 F N 1.783 121.765 119.950 0.055 0.000 2.429 285 F HA 0.663 5.173 4.527 -0.029 0.000 0.348 285 F C 1.027 176.867 175.800 0.068 0.000 1.109 285 F CA -0.675 57.366 58.000 0.068 0.000 1.232 285 F CB 0.878 39.932 39.000 0.089 0.000 1.157 285 F HN 0.330 nan 8.300 nan 0.000 0.564 286 A N 2.654 125.634 122.820 0.267 0.000 2.354 286 A HA 0.639 4.943 4.320 -0.027 0.000 0.269 286 A C -0.457 177.219 177.584 0.153 0.000 1.109 286 A CA -0.454 51.675 52.037 0.154 0.000 0.800 286 A CB 0.319 19.377 19.000 0.098 0.000 1.045 286 A HN 0.804 nan 8.150 nan 0.000 0.489 287 V N -0.187 119.799 119.914 0.119 0.000 2.864 287 V HA 0.907 5.011 4.120 -0.027 0.000 0.314 287 V C -0.582 175.542 176.094 0.049 0.000 1.073 287 V CA -0.658 61.713 62.300 0.118 0.000 0.956 287 V CB 1.648 33.567 31.823 0.160 0.000 1.023 287 V HN 1.027 nan 8.190 nan 0.000 0.435 288 E N 1.182 121.395 120.200 0.022 0.000 2.311 288 E HA 0.408 4.742 4.350 -0.027 0.000 0.281 288 E C -1.348 175.219 176.600 -0.054 0.000 0.905 288 E CA -0.480 55.899 56.400 -0.036 0.000 0.778 288 E CB 2.300 31.941 29.700 -0.097 0.000 1.240 288 E HN 0.892 nan 8.360 nan 0.000 0.410 289 E N 4.975 125.141 120.200 -0.057 0.000 2.063 289 E HA 0.326 4.660 4.350 -0.027 0.000 0.265 289 E C -0.324 176.218 176.600 -0.097 0.000 0.919 289 E CA -0.371 55.980 56.400 -0.081 0.000 0.756 289 E CB 1.045 30.709 29.700 -0.060 0.000 1.120 289 E HN 0.455 nan 8.360 nan 0.000 0.414 290 R N 1.016 121.444 120.500 -0.119 0.000 2.870 290 R HA 0.497 4.820 4.340 -0.027 0.000 0.262 290 R C -0.873 175.338 176.300 -0.149 0.000 1.112 290 R CA -1.118 54.903 56.100 -0.132 0.000 0.976 290 R CB 1.200 31.422 30.300 -0.130 0.000 1.261 290 R HN -0.023 nan 8.270 nan 0.000 0.453 291 K N 0.572 120.864 120.400 -0.179 0.000 2.174 291 K HA 0.463 4.767 4.320 -0.027 0.000 0.275 291 K C -0.685 175.887 176.600 -0.047 0.000 1.015 291 K CA -0.489 55.677 56.287 -0.202 0.000 0.933 291 K CB 1.274 33.434 32.500 -0.565 0.000 1.025 291 K HN 0.486 nan 8.250 nan 0.000 0.463 292 I N 2.333 122.941 120.570 0.064 0.000 2.571 292 I HA 0.153 4.307 4.170 -0.027 0.000 0.289 292 I C -1.504 174.658 176.117 0.074 0.000 1.115 292 I CA -0.693 60.597 61.300 -0.016 0.000 1.045 292 I CB 1.630 39.405 38.000 -0.374 0.000 1.238 292 I HN 0.731 nan 8.210 nan 0.000 0.424 293 D N 5.941 126.353 120.400 0.020 0.000 2.385 293 D HA 0.256 4.880 4.640 -0.027 0.000 0.254 293 D C 0.958 177.250 176.300 -0.012 0.000 1.053 293 D CA -0.632 53.306 54.000 -0.103 0.000 0.992 293 D CB 1.495 42.081 40.800 -0.358 0.000 1.145 293 D HN 0.242 nan 8.370 nan 0.000 0.523 294 V N 0.176 120.077 119.914 -0.021 0.000 2.332 294 V HA -0.262 3.842 4.120 -0.027 0.000 0.248 294 V C 2.002 178.054 176.094 -0.070 0.000 1.055 294 V CA 2.346 64.641 62.300 -0.008 0.000 1.038 294 V CB -0.841 30.834 31.823 -0.247 0.000 0.651 294 V HN 0.718 nan 8.190 nan 0.000 0.450 295 D N 0.159 120.497 120.400 -0.103 0.000 2.106 295 D HA -0.251 4.373 4.640 -0.027 0.000 0.191 295 D C 2.252 178.505 176.300 -0.078 0.000 0.997 295 D CA 2.029 55.971 54.000 -0.097 0.000 0.834 295 D CB -0.150 40.600 40.800 -0.083 0.000 0.956 295 D HN 0.590 nan 8.370 nan 0.000 0.448 296 E N -1.197 118.980 120.200 -0.038 0.000 2.077 296 E HA -0.170 4.164 4.350 -0.027 0.000 0.193 296 E C 2.029 178.640 176.600 0.019 0.000 0.989 296 E CA 0.729 57.121 56.400 -0.013 0.000 0.800 296 E CB -0.317 29.382 29.700 -0.002 0.000 0.746 296 E HN 0.378 nan 8.360 nan 0.000 0.452 297 W N 2.149 123.335 121.300 -0.191 0.000 2.315 297 W HA -0.257 4.389 4.660 -0.024 0.000 0.323 297 W C 2.248 178.558 176.519 -0.348 0.000 1.233 297 W CA 2.080 59.328 57.345 -0.162 0.000 1.267 297 W CB -0.989 28.472 29.460 0.000 0.000 1.160 297 W HN 0.189 nan 8.180 nan 0.000 0.474 298 Q N 0.394 119.906 119.800 -0.479 0.000 2.079 298 Q HA -0.250 4.073 4.340 -0.027 0.000 0.200 298 Q C 2.297 177.928 176.000 -0.614 0.000 0.974 298 Q CA 2.324 57.380 55.803 -1.245 0.000 0.840 298 Q CB -0.308 27.826 28.738 -1.006 0.000 0.898 298 Q HN 0.075 nan 8.270 nan 0.000 0.430 299 K N 0.684 120.901 120.400 -0.305 0.000 1.991 299 K HA -0.158 4.146 4.320 -0.027 0.000 0.212 299 K C 1.841 178.364 176.600 -0.129 0.000 1.049 299 K CA 1.981 58.163 56.287 -0.174 0.000 0.932 299 K CB -0.029 32.411 32.500 -0.099 0.000 0.717 299 K HN 0.097 nan 8.250 nan 0.000 0.441 300 K N -0.156 120.190 120.400 -0.090 0.000 2.147 300 K HA -0.063 4.240 4.320 -0.027 0.000 0.205 300 K C 2.138 178.690 176.600 -0.081 0.000 1.049 300 K CA 1.086 57.330 56.287 -0.072 0.000 0.936 300 K CB -0.175 32.279 32.500 -0.077 0.000 0.722 300 K HN 0.274 nan 8.250 nan 0.000 0.446 301 A N 1.357 124.140 122.820 -0.063 0.000 1.898 301 A HA -0.072 4.232 4.320 -0.027 0.000 0.216 301 A C 2.445 180.020 177.584 -0.014 0.000 1.181 301 A CA 1.823 53.873 52.037 0.021 0.000 0.620 301 A CB -1.065 18.022 19.000 0.145 0.000 0.819 301 A HN 0.406 nan 8.150 nan 0.000 0.442 302 G N -0.730 108.010 108.800 -0.101 0.000 2.422 302 G HA2 0.080 4.024 3.960 -0.027 0.000 0.218 302 G HA3 0.080 4.024 3.960 -0.027 0.000 0.218 302 G C 1.594 176.476 174.900 -0.030 0.000 1.140 302 G CA 1.182 46.248 45.100 -0.058 0.000 0.775 302 G HN 0.782 nan 8.290 nan 0.000 0.545 303 A N -0.374 122.422 122.820 -0.039 0.000 2.066 303 A HA 0.416 4.720 4.320 -0.027 0.000 0.218 303 A C 2.171 179.751 177.584 -0.006 0.000 1.157 303 A CA 1.600 53.626 52.037 -0.019 0.000 0.670 303 A CB -0.413 18.575 19.000 -0.019 0.000 0.804 303 A HN 1.591 nan 8.150 nan 0.000 0.453 304 G N -1.049 107.746 108.800 -0.008 0.000 2.176 304 G HA2 -0.286 3.657 3.960 -0.027 0.000 0.232 304 G HA3 -0.286 3.657 3.960 -0.027 0.000 0.232 304 G C 0.742 175.636 174.900 -0.011 0.000 0.986 304 G CA 0.880 45.982 45.100 0.004 0.000 0.643 304 G HN 0.572 nan 8.290 nan 0.000 0.522 305 E N -0.252 119.927 120.200 -0.036 0.000 2.046 305 E HA 0.114 4.448 4.350 -0.027 0.000 0.190 305 E C 1.122 177.611 176.600 -0.186 0.000 0.982 305 E CA 0.286 56.657 56.400 -0.050 0.000 0.800 305 E CB -0.037 29.655 29.700 -0.013 0.000 0.756 305 E HN 0.583 nan 8.360 nan 0.000 0.449 306 I N 2.368 122.755 120.570 -0.305 0.000 2.329 306 I HA -0.020 4.134 4.170 -0.027 0.000 0.295 306 I C 1.203 177.265 176.117 -0.092 0.000 1.109 306 I CA -0.053 61.010 61.300 -0.395 0.000 1.297 306 I CB 1.173 38.972 38.000 -0.335 0.000 1.433 306 I HN 0.223 nan 8.210 nan 0.000 0.509 307 T N 1.727 116.252 114.554 -0.048 0.000 3.054 307 T HA 0.178 4.512 4.350 -0.027 0.000 0.259 307 T C 0.511 175.253 174.700 0.070 0.000 1.092 307 T CA 0.272 62.388 62.100 0.027 0.000 1.121 307 T CB 0.119 69.005 68.868 0.031 0.000 0.912 307 T HN 0.585 nan 8.240 nan 0.000 0.489 308 E N -0.249 120.000 120.200 0.082 0.000 2.412 308 E HA 0.679 5.012 4.350 -0.027 0.000 0.279 308 E C -1.951 174.719 176.600 0.116 0.000 0.984 308 E CA -1.165 55.310 56.400 0.126 0.000 0.788 308 E CB 2.808 32.595 29.700 0.145 0.000 1.277 308 E HN -0.020 nan 8.360 nan 0.000 0.455 309 V N 1.697 121.682 119.914 0.119 0.000 2.851 309 V HA 0.620 4.723 4.120 -0.027 0.000 0.307 309 V C -1.372 174.766 176.094 0.073 0.000 1.129 309 V CA -0.883 61.373 62.300 -0.074 0.000 0.932 309 V CB 1.292 33.069 31.823 -0.077 0.000 1.024 309 V HN 0.700 nan 8.190 nan 0.000 0.426 310 F N 2.045 121.942 119.950 -0.088 0.000 2.645 310 F HA 1.003 5.513 4.527 -0.027 0.000 0.310 310 F C -0.269 175.549 175.800 0.030 0.000 1.102 310 F CA -1.048 56.950 58.000 -0.004 0.000 0.952 310 F CB 1.446 40.454 39.000 0.013 0.000 1.326 310 F HN 0.650 nan 8.300 nan 0.000 0.456 311 A N 0.807 123.819 122.820 0.319 0.000 2.294 311 A HA 0.890 5.194 4.320 -0.027 0.000 0.330 311 A C -0.658 177.167 177.584 0.401 0.000 1.133 311 A CA -0.201 51.993 52.037 0.263 0.000 0.836 311 A CB 0.901 20.046 19.000 0.241 0.000 1.190 311 A HN 1.752 nan 8.150 nan 0.000 0.492 312 C N -0.864 118.633 119.300 0.328 0.000 2.888 312 C HA 1.040 5.483 4.460 -0.027 0.000 0.308 312 C C 0.049 175.145 174.990 0.177 0.000 1.213 312 C CA 0.106 59.288 59.018 0.274 0.000 1.461 312 C CB 0.973 28.916 27.740 0.339 0.000 1.934 312 C HN 2.083 nan 8.230 nan 0.000 0.474 313 G N 1.095 109.953 108.800 0.097 0.000 2.466 313 G HA2 0.500 4.444 3.960 -0.027 0.000 0.291 313 G HA3 0.500 4.444 3.960 -0.027 0.000 0.291 313 G C -0.044 174.859 174.900 0.005 0.000 1.460 313 G CA 0.309 45.439 45.100 0.051 0.000 0.791 313 G HN 0.810 nan 8.290 nan 0.000 0.505 314 T N 0.993 115.569 114.554 0.036 0.000 2.652 314 T HA -0.079 4.255 4.350 -0.027 0.000 0.267 314 T C 2.823 177.526 174.700 0.005 0.000 1.039 314 T CA 2.928 65.076 62.100 0.080 0.000 1.153 314 T CB -0.496 68.496 68.868 0.206 0.000 0.863 314 T HN 1.004 nan 8.240 nan 0.000 0.428 315 A N 1.380 124.090 122.820 -0.184 0.000 1.851 315 A HA 0.089 4.393 4.320 -0.027 0.000 0.216 315 A C 2.469 179.858 177.584 -0.324 0.000 1.195 315 A CA 2.093 53.866 52.037 -0.440 0.000 0.622 315 A CB -1.021 17.167 19.000 -1.354 0.000 0.831 315 A HN 0.545 nan 8.150 nan 0.000 0.444 316 A N -2.370 120.238 122.820 -0.353 0.000 2.238 316 A HA 0.446 4.749 4.320 -0.027 0.000 0.210 316 A C 1.466 179.012 177.584 -0.063 0.000 1.179 316 A CA 1.063 52.983 52.037 -0.196 0.000 0.827 316 A CB -0.277 18.547 19.000 -0.293 0.000 0.856 316 A HN 1.074 nan 8.150 nan 0.000 0.488 317 V N -1.774 118.108 119.914 -0.054 0.000 0.651 317 V HA -0.339 3.765 4.120 -0.027 0.000 0.092 317 V C 0.540 176.638 176.094 0.007 0.000 1.306 317 V CA 2.073 64.357 62.300 -0.028 0.000 3.223 317 V CB -1.466 30.336 31.823 -0.035 0.000 0.459 317 V HN 0.520 nan 8.190 nan 0.000 0.455 318 I N 0.188 120.762 120.570 0.006 0.000 2.569 318 I HA 0.570 4.724 4.170 -0.027 0.000 0.290 318 I C -0.659 175.515 176.117 0.096 0.000 1.088 318 I CA -0.138 61.180 61.300 0.031 0.000 1.047 318 I CB 2.222 40.111 38.000 -0.186 0.000 1.237 318 I HN 0.374 nan 8.210 nan 0.000 0.421 319 T N 6.413 121.096 114.554 0.216 0.000 2.840 319 T HA 0.398 4.732 4.350 -0.027 0.000 0.287 319 T C -2.658 172.188 174.700 0.244 0.000 0.991 319 T CA -1.367 60.889 62.100 0.261 0.000 0.964 319 T CB 1.934 71.076 68.868 0.457 0.000 0.954 319 T HN 0.185 nan 8.240 nan 0.000 0.438 320 P HA 0.297 nan 4.420 nan 0.000 0.271 320 P C -0.924 176.461 177.300 0.142 0.000 1.216 320 P CA -0.459 62.742 63.100 0.168 0.000 0.776 320 P CB 0.613 32.376 31.700 0.105 0.000 0.881 321 V N 2.738 122.741 119.914 0.149 0.000 2.357 321 V HA 0.186 4.289 4.120 -0.027 0.000 0.284 321 V C 1.080 177.248 176.094 0.123 0.000 1.018 321 V CA 0.228 62.601 62.300 0.122 0.000 0.841 321 V CB 1.078 32.986 31.823 0.142 0.000 0.991 321 V HN 0.700 nan 8.190 nan 0.000 0.437 322 S N 2.679 118.434 115.700 0.092 0.000 2.506 322 S HA 0.225 4.678 4.470 -0.027 0.000 0.219 322 S C 0.340 174.996 174.600 0.094 0.000 1.031 322 S CA 0.064 58.321 58.200 0.095 0.000 0.911 322 S CB 0.105 63.350 63.200 0.075 0.000 0.812 322 S HN 0.758 nan 8.310 nan 0.000 0.497 323 H N 0.104 119.123 119.070 -0.086 0.000 2.717 323 H HA 0.737 5.277 4.556 -0.027 0.000 0.366 323 H C -1.686 173.452 175.328 -0.317 0.000 1.132 323 H CA -0.530 55.402 56.048 -0.193 0.000 1.180 323 H CB 2.087 31.770 29.762 -0.132 0.000 1.678 323 H HN 0.072 nan 8.280 nan 0.000 0.537 324 V N 4.683 123.942 119.914 -1.091 0.000 2.588 324 V HA 0.414 4.518 4.120 -0.027 0.000 0.304 324 V C -0.503 175.071 176.094 -0.866 0.000 1.042 324 V CA -0.893 60.768 62.300 -1.064 0.000 0.877 324 V CB 1.638 32.334 31.823 -1.879 0.000 0.996 324 V HN 0.710 nan 8.190 nan 0.000 0.425 325 K N 3.600 123.775 120.400 -0.375 0.000 2.427 325 K HA 0.760 5.063 4.320 -0.027 0.000 0.252 325 K C -1.142 175.390 176.600 -0.112 0.000 0.931 325 K CA -0.591 55.631 56.287 -0.108 0.000 0.793 325 K CB 1.939 34.541 32.500 0.171 0.000 1.211 325 K HN 1.096 nan 8.250 nan 0.000 0.426 326 H N -1.061 117.847 119.070 -0.271 0.000 2.942 326 H HA 0.239 4.780 4.556 -0.026 0.000 0.316 326 H C 0.595 175.753 175.328 -0.284 0.000 1.323 326 H CA -0.902 54.763 56.048 -0.638 0.000 1.144 326 H CB 0.670 30.179 29.762 -0.422 0.000 1.866 326 H HN 0.570 nan 8.280 nan 0.000 0.545 327 H N -0.059 118.818 119.070 -0.321 0.000 2.426 327 H HA -0.124 4.416 4.556 -0.027 0.000 0.298 327 H C -0.318 174.905 175.328 -0.175 0.000 1.107 327 H CA 2.113 58.070 56.048 -0.152 0.000 1.298 327 H CB 0.182 29.715 29.762 -0.382 0.000 1.377 327 H HN 0.706 nan 8.280 nan 0.000 0.519 328 D N -0.628 119.694 120.400 -0.130 0.000 2.623 328 D HA 0.308 4.931 4.640 -0.027 0.000 0.252 328 D C 0.493 176.559 176.300 -0.391 0.000 1.294 328 D CA 0.500 54.413 54.000 -0.146 0.000 0.824 328 D CB 1.132 42.019 40.800 0.145 0.000 1.070 328 D HN 0.482 nan 8.370 nan 0.000 0.487 329 G N 0.661 108.921 108.800 -0.901 0.000 2.315 329 G HA2 0.332 4.276 3.960 -0.027 0.000 0.294 329 G HA3 0.332 4.276 3.960 -0.027 0.000 0.294 329 G C -1.885 172.746 174.900 -0.448 0.000 1.300 329 G CA -0.708 44.053 45.100 -0.565 0.000 0.843 329 G HN 0.005 nan 8.290 nan 0.000 0.527 330 E N -1.067 119.085 120.200 -0.081 0.000 2.388 330 E HA 0.609 4.943 4.350 -0.027 0.000 0.289 330 E C -1.691 174.934 176.600 0.042 0.000 0.944 330 E CA -0.917 55.425 56.400 -0.097 0.000 0.792 330 E CB 1.781 31.436 29.700 -0.075 0.000 1.239 330 E HN 1.134 nan 8.360 nan 0.000 0.412 331 F N -0.497 119.255 119.950 -0.330 0.000 2.693 331 F HA 0.636 5.146 4.527 -0.028 0.000 0.309 331 F C -1.101 174.523 175.800 -0.294 0.000 1.129 331 F CA -0.831 57.031 58.000 -0.230 0.000 0.948 331 F CB 1.417 40.310 39.000 -0.178 0.000 1.315 331 F HN 0.128 nan 8.300 nan 0.000 0.447 332 T N 2.333 116.932 114.554 0.075 0.000 2.929 332 T HA 0.642 4.975 4.350 -0.027 0.000 0.284 332 T C -0.277 174.525 174.700 0.171 0.000 1.014 332 T CA -0.497 61.668 62.100 0.109 0.000 1.051 332 T CB 1.503 70.495 68.868 0.206 0.000 1.028 332 T HN 0.552 nan 8.240 nan 0.000 0.485 333 I N 2.624 123.280 120.570 0.143 0.000 2.315 333 I HA 0.476 4.630 4.170 -0.027 0.000 0.291 333 I C 1.038 177.239 176.117 0.140 0.000 1.006 333 I CA -0.292 61.124 61.300 0.193 0.000 1.265 333 I CB 0.481 38.612 38.000 0.218 0.000 1.387 333 I HN 0.988 nan 8.210 nan 0.000 0.475 334 A N 6.058 128.953 122.820 0.125 0.000 5.483 334 A HA -0.328 3.975 4.320 -0.027 0.000 0.309 334 A C 1.117 178.748 177.584 0.078 0.000 1.898 334 A CA 1.554 53.644 52.037 0.089 0.000 0.716 334 A CB -1.293 17.756 19.000 0.081 0.000 1.309 334 A HN 0.927 nan 8.150 nan 0.000 0.380 335 D N 0.353 120.792 120.400 0.064 0.000 2.328 335 D HA 0.398 5.022 4.640 -0.027 0.000 0.226 335 D C 1.319 177.650 176.300 0.051 0.000 1.066 335 D CA 1.378 55.409 54.000 0.052 0.000 0.861 335 D CB -0.511 40.313 40.800 0.040 0.000 0.912 335 D HN 2.316 nan 8.370 nan 0.000 0.521 336 G N -0.392 108.448 108.800 0.066 0.000 2.179 336 G HA2 -0.263 3.681 3.960 -0.027 0.000 0.260 336 G HA3 -0.263 3.681 3.960 -0.027 0.000 0.260 336 G C 0.099 175.027 174.900 0.048 0.000 0.977 336 G CA 0.111 45.247 45.100 0.061 0.000 0.641 336 G HN 0.397 nan 8.290 nan 0.000 0.533 337 Q N -0.184 119.645 119.800 0.048 0.000 2.306 337 Q HA 0.556 4.879 4.340 -0.027 0.000 0.269 337 Q C -2.551 173.479 176.000 0.050 0.000 1.053 337 Q CA -2.077 53.750 55.803 0.041 0.000 0.879 337 Q CB 0.562 29.320 28.738 0.032 0.000 1.344 337 Q HN 0.135 nan 8.270 nan 0.000 0.464 338 P HA 0.048 nan 4.420 nan 0.000 0.264 338 P C -0.136 177.189 177.300 0.042 0.000 1.193 338 P CA 0.362 63.488 63.100 0.044 0.000 0.763 338 P CB 0.310 32.028 31.700 0.029 0.000 0.810 339 G N 2.274 111.105 108.800 0.052 0.000 2.572 339 G HA2 0.028 3.972 3.960 -0.027 0.000 0.261 339 G HA3 0.028 3.972 3.960 -0.027 0.000 0.261 339 G C 0.680 175.593 174.900 0.021 0.000 1.197 339 G CA -0.391 44.738 45.100 0.048 0.000 0.870 339 G HN 0.477 nan 8.290 nan 0.000 0.548 340 E N -0.164 120.050 120.200 0.024 0.000 2.038 340 E HA -0.175 4.159 4.350 -0.027 0.000 0.195 340 E C 2.452 179.056 176.600 0.006 0.000 1.000 340 E CA 0.961 57.374 56.400 0.020 0.000 0.803 340 E CB -0.075 29.646 29.700 0.034 0.000 0.750 340 E HN 0.402 nan 8.360 nan 0.000 0.448 341 I N 1.262 121.827 120.570 -0.009 0.000 2.179 341 I HA -0.219 3.935 4.170 -0.027 0.000 0.242 341 I C 2.379 178.434 176.117 -0.104 0.000 1.088 341 I CA 1.408 62.679 61.300 -0.048 0.000 1.357 341 I CB -1.689 36.238 38.000 -0.123 0.000 1.051 341 I HN 0.137 nan 8.210 nan 0.000 0.409 342 T N 1.464 115.943 114.554 -0.124 0.000 2.635 342 T HA -0.212 4.122 4.350 -0.027 0.000 0.267 342 T C 1.937 176.457 174.700 -0.301 0.000 1.040 342 T CA 1.574 63.454 62.100 -0.366 0.000 1.156 342 T CB -0.172 68.594 68.868 -0.171 0.000 0.863 342 T HN 0.136 nan 8.240 nan 0.000 0.430 343 M N 0.869 120.388 119.600 -0.134 0.000 2.229 343 M HA 0.147 4.611 4.480 -0.027 0.000 0.264 343 M C 2.756 179.022 176.300 -0.057 0.000 1.063 343 M CA 0.951 56.200 55.300 -0.084 0.000 1.114 343 M CB -1.636 30.946 32.600 -0.030 0.000 1.387 343 M HN 0.321 nan 8.290 nan 0.000 0.420 344 A N 0.618 123.416 122.820 -0.037 0.000 1.858 344 A HA -0.123 4.181 4.320 -0.027 0.000 0.216 344 A C 2.318 179.900 177.584 -0.003 0.000 1.190 344 A CA 1.373 53.415 52.037 0.008 0.000 0.617 344 A CB -0.954 18.084 19.000 0.063 0.000 0.827 344 A HN 0.459 nan 8.150 nan 0.000 0.443 345 L N -1.245 119.947 121.223 -0.051 0.000 2.083 345 L HA -0.152 4.172 4.340 -0.027 0.000 0.209 345 L C 2.798 179.612 176.870 -0.094 0.000 1.083 345 L CA 1.606 56.407 54.840 -0.064 0.000 0.752 345 L CB -0.443 41.523 42.059 -0.154 0.000 0.899 345 L HN 0.445 nan 8.230 nan 0.000 0.433 346 R N 0.208 120.613 120.500 -0.159 0.000 2.081 346 R HA -0.171 4.153 4.340 -0.027 0.000 0.235 346 R C 1.864 178.153 176.300 -0.019 0.000 1.131 346 R CA 1.772 57.801 56.100 -0.118 0.000 0.960 346 R CB -0.090 30.128 30.300 -0.138 0.000 0.856 346 R HN 0.333 nan 8.270 nan 0.000 0.436 347 D N -0.582 119.832 120.400 0.023 0.000 2.144 347 D HA -0.111 4.513 4.640 -0.027 0.000 0.200 347 D C 1.726 178.179 176.300 0.254 0.000 0.978 347 D CA 1.570 55.639 54.000 0.114 0.000 0.833 347 D CB -0.314 40.563 40.800 0.128 0.000 0.961 347 D HN 0.255 nan 8.370 nan 0.000 0.470 348 T N 1.492 116.158 114.554 0.186 0.000 2.708 348 T HA -0.138 4.196 4.350 -0.027 0.000 0.266 348 T C 1.931 176.795 174.700 0.272 0.000 1.037 348 T CA 0.571 62.806 62.100 0.225 0.000 1.146 348 T CB -0.347 68.557 68.868 0.061 0.000 0.865 348 T HN 0.023 nan 8.240 nan 0.000 0.435 349 L N 1.713 123.021 121.223 0.142 0.000 1.994 349 L HA -0.105 4.219 4.340 -0.027 0.000 0.208 349 L C 2.775 179.651 176.870 0.011 0.000 1.071 349 L CA 2.455 57.347 54.840 0.088 0.000 0.745 349 L CB -1.432 40.612 42.059 -0.026 0.000 0.892 349 L HN 0.458 nan 8.230 nan 0.000 0.431 350 T N -3.539 111.008 114.554 -0.013 0.000 2.788 350 T HA -0.091 4.242 4.350 -0.027 0.000 0.268 350 T C 1.976 176.624 174.700 -0.088 0.000 1.044 350 T CA 0.961 63.024 62.100 -0.061 0.000 1.139 350 T CB -1.513 67.337 68.868 -0.031 0.000 0.867 350 T HN 0.407 nan 8.240 nan 0.000 0.454 351 G N 1.452 110.225 108.800 -0.046 0.000 2.418 351 G HA2 -0.052 3.892 3.960 -0.027 0.000 0.217 351 G HA3 -0.052 3.892 3.960 -0.027 0.000 0.217 351 G C 1.547 176.318 174.900 -0.216 0.000 1.158 351 G CA 0.760 45.644 45.100 -0.360 0.000 0.771 351 G HN 0.574 nan 8.290 nan 0.000 0.545 352 I N 0.287 120.915 120.570 0.097 0.000 2.252 352 I HA -0.200 3.953 4.170 -0.027 0.000 0.245 352 I C 3.005 179.196 176.117 0.123 0.000 1.102 352 I CA 1.141 62.540 61.300 0.164 0.000 1.385 352 I CB -0.263 37.946 38.000 0.347 0.000 1.064 352 I HN 0.232 nan 8.210 nan 0.000 0.414 353 Q N 0.439 120.240 119.800 0.000 0.000 2.170 353 Q HA -0.158 4.166 4.340 -0.027 0.000 0.203 353 Q C 2.020 177.957 176.000 -0.104 0.000 0.976 353 Q CA 1.167 56.858 55.803 -0.188 0.000 0.858 353 Q CB -0.115 28.247 28.738 -0.625 0.000 0.907 353 Q HN 0.485 nan 8.270 nan 0.000 0.433 354 R N -0.709 119.716 120.500 -0.126 0.000 2.310 354 R HA 0.093 4.417 4.340 -0.027 0.000 0.202 354 R C 0.961 176.908 176.300 -0.588 0.000 0.933 354 R CA 0.523 56.561 56.100 -0.103 0.000 1.054 354 R CB 0.470 30.677 30.300 -0.154 0.000 0.985 354 R HN 0.357 nan 8.270 nan 0.000 0.489 355 G N 0.244 108.596 108.800 -0.747 0.000 2.143 355 G HA2 -0.297 3.647 3.960 -0.027 0.000 0.249 355 G HA3 -0.297 3.647 3.960 -0.027 0.000 0.249 355 G C 0.823 175.235 174.900 -0.812 0.000 0.981 355 G CA 0.737 44.960 45.100 -1.463 0.000 0.665 355 G HN 0.338 nan 8.290 nan 0.000 0.528 356 T N -0.080 114.106 114.554 -0.612 0.000 2.851 356 T HA 0.295 4.629 4.350 -0.027 0.000 0.262 356 T C 0.821 175.249 174.700 -0.452 0.000 1.043 356 T CA 1.200 62.940 62.100 -0.600 0.000 1.140 356 T CB -0.008 68.339 68.868 -0.869 0.000 0.872 356 T HN 0.272 nan 8.240 nan 0.000 0.446 357 F N 0.876 120.736 119.950 -0.151 0.000 2.483 357 F HA 0.714 5.224 4.527 -0.028 0.000 0.329 357 F C 0.562 176.303 175.800 -0.098 0.000 1.064 357 F CA -2.739 55.201 58.000 -0.100 0.000 0.986 357 F CB 0.307 39.274 39.000 -0.054 0.000 1.218 357 F HN -0.031 nan 8.300 nan 0.000 0.484 358 A N 0.764 123.663 122.820 0.131 0.000 2.511 358 A HA 0.194 4.498 4.320 -0.027 0.000 0.242 358 A C -0.118 177.479 177.584 0.021 0.000 1.069 358 A CA -0.104 51.950 52.037 0.028 0.000 0.763 358 A CB -0.369 18.619 19.000 -0.020 0.000 1.001 358 A HN 0.686 nan 8.150 nan 0.000 0.498 359 D N 2.175 122.586 120.400 0.019 0.000 2.638 359 D HA 0.187 4.811 4.640 -0.027 0.000 0.245 359 D C 1.573 177.785 176.300 -0.147 0.000 1.176 359 D CA 0.457 54.463 54.000 0.010 0.000 0.996 359 D CB -0.023 40.876 40.800 0.165 0.000 1.012 359 D HN 0.540 nan 8.370 nan 0.000 0.515 360 T N -0.809 113.560 114.554 -0.307 0.000 2.881 360 T HA -0.207 4.127 4.350 -0.027 0.000 0.270 360 T C 1.325 175.686 174.700 -0.564 0.000 1.068 360 T CA 1.021 62.860 62.100 -0.435 0.000 1.131 360 T CB -0.291 68.249 68.868 -0.547 0.000 0.871 360 T HN 0.392 nan 8.240 nan 0.000 0.479 361 H N 1.141 119.913 119.070 -0.498 0.000 2.539 361 H HA 0.346 4.888 4.556 -0.024 0.000 0.267 361 H C 1.904 176.988 175.328 -0.408 0.000 0.982 361 H CA 0.177 55.854 56.048 -0.618 0.000 1.146 361 H CB -0.316 28.633 29.762 -1.355 0.000 1.382 361 H HN 0.619 nan 8.280 nan 0.000 0.577 362 G N 1.224 109.927 108.800 -0.163 0.000 2.295 362 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.287 362 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.287 362 G C 0.602 175.588 174.900 0.142 0.000 1.055 362 G CA 0.395 45.500 45.100 0.009 0.000 0.922 362 G HN 0.419 nan 8.290 nan 0.000 0.503 363 W N -0.876 120.478 121.300 0.089 0.000 2.518 363 W HA 0.311 4.955 4.660 -0.028 0.000 0.273 363 W C 1.419 177.927 176.519 -0.018 0.000 1.247 363 W CA 0.244 57.571 57.345 -0.030 0.000 1.288 363 W CB -0.326 29.103 29.460 -0.053 0.000 1.107 363 W HN 0.252 nan 8.180 nan 0.000 0.586 364 M N 0.662 120.462 119.600 0.334 0.000 2.162 364 M HA 0.386 4.850 4.480 -0.027 0.000 0.356 364 M C 0.140 176.494 176.300 0.089 0.000 1.303 364 M CA -0.666 54.774 55.300 0.232 0.000 1.116 364 M CB 0.069 32.861 32.600 0.321 0.000 1.632 364 M HN -0.177 nan 8.290 nan 0.000 0.469 365 A N 4.159 126.997 122.820 0.030 0.000 2.342 365 A HA 0.676 4.980 4.320 -0.027 0.000 0.323 365 A C -0.105 177.434 177.584 -0.076 0.000 1.125 365 A CA -0.858 51.175 52.037 -0.007 0.000 0.785 365 A CB 1.132 20.143 19.000 0.018 0.000 1.221 365 A HN 0.848 nan 8.150 nan 0.000 0.463 366 R N 2.519 122.967 120.500 -0.088 0.000 2.389 366 R HA 0.438 4.762 4.340 -0.027 0.000 0.295 366 R C -0.321 175.931 176.300 -0.081 0.000 1.075 366 R CA -0.240 55.788 56.100 -0.121 0.000 1.005 366 R CB 0.302 30.545 30.300 -0.095 0.000 0.987 366 R HN 0.825 nan 8.270 nan 0.000 0.452 367 L N 2.575 123.744 121.223 -0.090 0.000 2.435 367 L HA 0.170 4.494 4.340 -0.027 0.000 0.195 367 L C 0.323 177.151 176.870 -0.069 0.000 1.072 367 L CA -0.241 54.556 54.840 -0.071 0.000 0.833 367 L CB -0.323 41.696 42.059 -0.066 0.000 1.081 367 L HN 0.750 nan 8.230 nan 0.000 0.485 368 N N 0.000 118.660 118.700 -0.066 0.000 1.763 368 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 368 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 368 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667