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 3gak_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARGVS VEAELGXXXX XXXXXXXXXX DATA SEQUENCE XTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSEXXXXL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.342 177.300 0.069 0.000 1.155 2 P CA 0.000 63.133 63.100 0.055 0.000 0.800 2 P CB 0.000 31.733 31.700 0.055 0.000 0.726 3 L N 0.806 122.068 121.223 0.066 0.000 2.290 3 L HA 0.626 4.956 4.340 -0.017 0.000 0.284 3 L C -0.416 176.512 176.870 0.096 0.000 1.078 3 L CA -0.119 54.763 54.840 0.071 0.000 0.815 3 L CB 0.437 42.529 42.059 0.055 0.000 1.162 3 L HN 0.696 nan 8.230 nan 0.000 0.435 4 C N 4.022 123.393 119.300 0.118 0.000 2.507 4 C HA 0.812 5.262 4.460 -0.017 0.000 0.319 4 C C 0.498 175.591 174.990 0.171 0.000 1.208 4 C CA -0.050 59.066 59.018 0.163 0.000 1.619 4 C CB 1.216 29.073 27.740 0.196 0.000 2.230 4 C HN 1.012 nan 8.230 nan 0.000 0.492 5 T N 3.061 117.744 114.554 0.215 0.000 2.904 5 T HA 0.299 4.638 4.350 -0.017 0.000 0.290 5 T C 0.796 175.620 174.700 0.206 0.000 1.018 5 T CA -0.579 61.671 62.100 0.250 0.000 1.075 5 T CB 1.025 70.124 68.868 0.386 0.000 0.986 5 T HN 0.630 nan 8.240 nan 0.000 0.523 6 L N 0.793 122.131 121.223 0.193 0.000 2.179 6 L HA 0.197 4.527 4.340 -0.017 0.000 0.208 6 L C 2.919 179.836 176.870 0.079 0.000 1.096 6 L CA 1.195 56.105 54.840 0.117 0.000 0.779 6 L CB -0.568 41.563 42.059 0.121 0.000 0.922 6 L HN 0.756 nan 8.230 nan 0.000 0.443 7 R N -0.816 119.762 120.500 0.129 0.000 2.094 7 R HA -0.274 4.055 4.340 -0.017 0.000 0.239 7 R C 2.317 178.542 176.300 -0.125 0.000 1.137 7 R CA 2.396 58.484 56.100 -0.019 0.000 0.943 7 R CB -0.259 29.979 30.300 -0.103 0.000 0.850 7 R HN 0.541 nan 8.270 nan 0.000 0.433 8 Q N 0.102 119.878 119.800 -0.039 0.000 1.969 8 Q HA -0.190 4.140 4.340 -0.017 0.000 0.198 8 Q C 2.212 178.104 176.000 -0.179 0.000 0.978 8 Q CA 1.770 57.499 55.803 -0.123 0.000 0.830 8 Q CB -0.186 28.584 28.738 0.053 0.000 0.896 8 Q HN 0.386 nan 8.270 nan 0.000 0.431 9 M N 0.141 119.722 119.600 -0.032 0.000 2.192 9 M HA -0.200 4.270 4.480 -0.017 0.000 0.259 9 M C 1.306 177.584 176.300 -0.037 0.000 1.071 9 M CA 1.496 56.820 55.300 0.040 0.000 1.082 9 M CB 0.053 32.740 32.600 0.144 0.000 1.373 9 M HN 0.337 nan 8.290 nan 0.000 0.408 10 L N -1.129 120.041 121.223 -0.088 0.000 2.375 10 L HA 0.107 4.437 4.340 -0.017 0.000 0.215 10 L C 2.572 179.321 176.870 -0.203 0.000 1.108 10 L CA 0.666 55.417 54.840 -0.147 0.000 0.830 10 L CB -1.231 40.758 42.059 -0.116 0.000 0.959 10 L HN 0.486 nan 8.230 nan 0.000 0.457 11 G N 0.347 109.021 108.800 -0.210 0.000 2.459 11 G HA2 -0.237 3.713 3.960 -0.017 0.000 0.217 11 G HA3 -0.237 3.713 3.960 -0.017 0.000 0.217 11 G C 1.358 176.107 174.900 -0.253 0.000 1.183 11 G CA 0.399 45.349 45.100 -0.249 0.000 0.776 11 G HN 0.298 nan 8.290 nan 0.000 0.552 12 E N 0.791 120.840 120.200 -0.251 0.000 2.418 12 E HA 0.068 4.407 4.350 -0.017 0.000 0.197 12 E C 2.666 179.170 176.600 -0.160 0.000 1.026 12 E CA 0.665 56.999 56.400 -0.111 0.000 0.862 12 E CB -0.017 29.648 29.700 -0.060 0.000 0.799 12 E HN 0.428 nan 8.360 nan 0.000 0.518 13 A N 1.359 123.928 122.820 -0.419 0.000 1.903 13 A HA -0.077 4.233 4.320 -0.017 0.000 0.213 13 A C 2.207 179.433 177.584 -0.597 0.000 1.185 13 A CA 0.662 52.139 52.037 -0.933 0.000 0.628 13 A CB -0.187 18.403 19.000 -0.684 0.000 0.830 13 A HN 0.011 nan 8.150 nan 0.000 0.446 14 R N 0.139 120.425 120.500 -0.356 0.000 2.061 14 R HA -0.146 4.184 4.340 -0.017 0.000 0.230 14 R C 2.306 178.474 176.300 -0.219 0.000 1.140 14 R CA 1.863 57.814 56.100 -0.249 0.000 0.940 14 R CB -0.405 29.775 30.300 -0.199 0.000 0.839 14 R HN 0.534 nan 8.270 nan 0.000 0.429 15 K N -0.518 119.732 120.400 -0.249 0.000 2.144 15 K HA -0.204 4.106 4.320 -0.017 0.000 0.209 15 K C 0.919 177.337 176.600 -0.303 0.000 1.047 15 K CA 1.794 57.898 56.287 -0.305 0.000 0.927 15 K CB -0.105 32.148 32.500 -0.412 0.000 0.716 15 K HN 0.394 nan 8.250 nan 0.000 0.454 16 H N -0.386 118.640 119.070 -0.073 0.000 2.592 16 H HA 0.169 4.714 4.556 -0.017 0.000 0.279 16 H C -0.298 175.066 175.328 0.059 0.000 1.089 16 H CA -0.004 56.077 56.048 0.055 0.000 1.150 16 H CB 0.771 30.669 29.762 0.227 0.000 1.575 16 H HN 0.088 nan 8.280 nan 0.000 0.547 17 K N 0.758 121.171 120.400 0.022 0.000 3.148 17 K HA -0.234 4.076 4.320 -0.017 0.000 0.267 17 K C -0.981 175.670 176.600 0.085 0.000 0.996 17 K CA 0.687 56.986 56.287 0.020 0.000 0.737 17 K CB -1.793 30.744 32.500 0.062 0.000 1.308 17 K HN 0.542 nan 8.250 nan 0.000 0.470 18 Y N -3.246 117.034 120.300 -0.034 0.000 2.615 18 Y HA 0.775 5.314 4.550 -0.017 0.000 0.341 18 Y C 0.158 176.013 175.900 -0.074 0.000 1.089 18 Y CA -1.120 56.947 58.100 -0.054 0.000 1.049 18 Y CB 1.357 39.742 38.460 -0.125 0.000 1.296 18 Y HN -0.050 nan 8.280 nan 0.000 0.470 19 G N 0.724 109.612 108.800 0.147 0.000 2.542 19 G HA2 0.565 4.514 3.960 -0.017 0.000 0.311 19 G HA3 0.565 4.514 3.960 -0.017 0.000 0.311 19 G C -2.037 172.923 174.900 0.101 0.000 1.298 19 G CA -1.078 43.992 45.100 -0.050 0.000 0.973 19 G HN 0.650 nan 8.290 nan 0.000 0.487 20 V N 1.337 121.257 119.914 0.010 0.000 2.383 20 V HA 0.604 4.714 4.120 -0.017 0.000 0.275 20 V C 1.112 177.171 176.094 -0.058 0.000 1.036 20 V CA -0.409 61.943 62.300 0.087 0.000 0.889 20 V CB 1.206 33.080 31.823 0.086 0.000 0.985 20 V HN 0.915 nan 8.190 nan 0.000 0.459 21 G N 3.597 112.447 108.800 0.084 0.000 2.406 21 G HA2 0.534 4.484 3.960 -0.017 0.000 0.251 21 G HA3 0.534 4.484 3.960 -0.017 0.000 0.251 21 G C -0.123 174.375 174.900 -0.672 0.000 1.271 21 G CA 0.137 45.155 45.100 -0.137 0.000 0.859 21 G HN 1.114 nan 8.290 nan 0.000 0.540 22 A N 1.874 124.119 122.820 -0.958 0.000 2.318 22 A HA 0.797 5.107 4.320 -0.017 0.000 0.317 22 A C -1.132 175.860 177.584 -0.986 0.000 1.159 22 A CA -0.637 50.922 52.037 -0.796 0.000 0.799 22 A CB 0.787 19.510 19.000 -0.461 0.000 1.194 22 A HN 0.587 nan 8.150 nan 0.000 0.479 23 F N 1.302 121.259 119.950 0.012 0.000 2.477 23 F HA 0.354 4.870 4.527 -0.017 0.000 0.335 23 F C 0.037 175.854 175.800 0.027 0.000 1.130 23 F CA -1.022 56.989 58.000 0.020 0.000 0.948 23 F CB 1.581 40.593 39.000 0.021 0.000 1.154 23 F HN 0.502 nan 8.300 nan 0.000 0.439 24 N N 2.189 120.992 118.700 0.172 0.000 2.452 24 N HA 0.364 5.094 4.740 -0.017 0.000 0.266 24 N C -0.649 174.937 175.510 0.128 0.000 1.209 24 N CA -0.187 52.938 53.050 0.126 0.000 0.929 24 N CB 0.838 39.370 38.487 0.075 0.000 1.063 24 N HN 0.450 nan 8.380 nan 0.000 0.472 25 V N 0.008 119.992 119.914 0.117 0.000 2.667 25 V HA 0.599 4.709 4.120 -0.017 0.000 0.308 25 V C 0.271 176.412 176.094 0.078 0.000 1.048 25 V CA -0.757 61.598 62.300 0.092 0.000 0.928 25 V CB 2.299 34.182 31.823 0.101 0.000 1.004 25 V HN 0.561 nan 8.190 nan 0.000 0.444 26 N N 1.668 120.398 118.700 0.049 0.000 2.129 26 N HA 0.143 4.873 4.740 -0.017 0.000 0.222 26 N C -0.191 175.416 175.510 0.162 0.000 1.303 26 N CA 0.484 53.558 53.050 0.039 0.000 0.897 26 N CB 0.832 39.206 38.487 -0.188 0.000 1.093 26 N HN 0.994 nan 8.380 nan 0.000 0.501 27 N N -0.761 118.020 118.700 0.136 0.000 3.449 27 N HA 0.094 4.824 4.740 -0.017 0.000 0.312 27 N C 0.315 175.885 175.510 0.100 0.000 1.557 27 N CA -0.579 52.569 53.050 0.164 0.000 0.864 27 N CB 0.473 39.081 38.487 0.201 0.000 1.799 27 N HN -0.178 nan 8.380 nan 0.000 0.554 28 M N -0.013 119.635 119.600 0.080 0.000 2.134 28 M HA 0.134 4.604 4.480 -0.017 0.000 0.262 28 M C 0.751 177.071 176.300 0.034 0.000 1.076 28 M CA 1.722 57.056 55.300 0.057 0.000 1.143 28 M CB -0.327 32.301 32.600 0.048 0.000 1.346 28 M HN 0.571 nan 8.290 nan 0.000 0.421 29 E N 0.921 121.134 120.200 0.022 0.000 2.171 29 E HA -0.248 4.091 4.350 -0.017 0.000 0.197 29 E C 1.993 178.589 176.600 -0.007 0.000 0.997 29 E CA 1.973 58.374 56.400 0.001 0.000 0.810 29 E CB -0.223 29.473 29.700 -0.008 0.000 0.738 29 E HN 0.674 nan 8.360 nan 0.000 0.467 30 Q N -0.097 119.705 119.800 0.003 0.000 1.984 30 Q HA -0.026 4.304 4.340 -0.017 0.000 0.196 30 Q C 2.346 178.337 176.000 -0.014 0.000 0.975 30 Q CA 0.968 56.765 55.803 -0.010 0.000 0.827 30 Q CB -0.173 28.568 28.738 0.005 0.000 0.894 30 Q HN 0.287 nan 8.270 nan 0.000 0.438 31 I N 1.104 121.685 120.570 0.018 0.000 2.229 31 I HA -0.386 3.774 4.170 -0.017 0.000 0.250 31 I C 2.439 178.556 176.117 -0.001 0.000 1.096 31 I CA 1.477 62.791 61.300 0.023 0.000 1.358 31 I CB -0.256 37.776 38.000 0.053 0.000 1.047 31 I HN 0.373 nan 8.210 nan 0.000 0.422 32 Q N 0.049 119.849 119.800 0.000 0.000 2.049 32 Q HA -0.121 4.209 4.340 -0.017 0.000 0.198 32 Q C 2.329 178.300 176.000 -0.048 0.000 0.971 32 Q CA 1.539 57.339 55.803 -0.006 0.000 0.833 32 Q CB -0.361 28.379 28.738 0.004 0.000 0.896 32 Q HN 0.639 nan 8.270 nan 0.000 0.434 33 G N 1.214 109.975 108.800 -0.065 0.000 2.545 33 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.217 33 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.217 33 G C 1.352 176.156 174.900 -0.160 0.000 1.218 33 G CA 1.136 46.175 45.100 -0.101 0.000 0.787 33 G HN 0.248 nan 8.290 nan 0.000 0.571 34 I N 0.469 120.910 120.570 -0.215 0.000 2.074 34 I HA -0.325 3.835 4.170 -0.017 0.000 0.238 34 I C 2.994 178.981 176.117 -0.217 0.000 1.037 34 I CA 1.741 62.849 61.300 -0.319 0.000 1.301 34 I CB -0.235 37.587 38.000 -0.297 0.000 1.016 34 I HN 0.112 nan 8.210 nan 0.000 0.400 35 M N -0.051 119.460 119.600 -0.149 0.000 2.073 35 M HA -0.268 4.201 4.480 -0.017 0.000 0.258 35 M C 2.245 178.403 176.300 -0.236 0.000 1.070 35 M CA 1.723 56.913 55.300 -0.182 0.000 1.103 35 M CB -1.430 31.090 32.600 -0.134 0.000 1.321 35 M HN 0.205 nan 8.290 nan 0.000 0.405 36 K N -0.049 120.252 120.400 -0.164 0.000 2.113 36 K HA -0.153 4.157 4.320 -0.017 0.000 0.208 36 K C 1.844 178.362 176.600 -0.138 0.000 1.047 36 K CA 1.704 57.909 56.287 -0.136 0.000 0.928 36 K CB -0.101 32.350 32.500 -0.082 0.000 0.716 36 K HN 0.333 nan 8.250 nan 0.000 0.446 37 A N 0.680 123.410 122.820 -0.149 0.000 1.832 37 A HA -0.113 4.197 4.320 -0.017 0.000 0.214 37 A C 2.294 179.811 177.584 -0.111 0.000 1.204 37 A CA 1.883 53.841 52.037 -0.133 0.000 0.606 37 A CB -0.933 17.966 19.000 -0.167 0.000 0.849 37 A HN 0.147 nan 8.150 nan 0.000 0.445 38 V N -0.745 119.102 119.914 -0.111 0.000 2.317 38 V HA -0.281 3.829 4.120 -0.017 0.000 0.251 38 V C 2.331 178.373 176.094 -0.087 0.000 1.065 38 V CA 2.261 64.522 62.300 -0.065 0.000 1.049 38 V CB -1.810 29.993 31.823 -0.034 0.000 0.651 38 V HN 0.255 nan 8.190 nan 0.000 0.450 39 V N 0.073 119.896 119.914 -0.151 0.000 2.295 39 V HA -0.359 3.751 4.120 -0.017 0.000 0.246 39 V C 2.699 178.742 176.094 -0.085 0.000 1.049 39 V CA 2.535 64.747 62.300 -0.146 0.000 1.024 39 V CB -0.921 30.750 31.823 -0.253 0.000 0.648 39 V HN 0.614 nan 8.190 nan 0.000 0.447 40 Q N -0.219 119.532 119.800 -0.082 0.000 2.112 40 Q HA -0.178 4.152 4.340 -0.017 0.000 0.206 40 Q C 1.663 177.632 176.000 -0.052 0.000 0.987 40 Q CA 1.724 57.492 55.803 -0.059 0.000 0.858 40 Q CB -0.081 28.622 28.738 -0.060 0.000 0.905 40 Q HN 0.648 nan 8.270 nan 0.000 0.420 41 L N 0.326 121.517 121.223 -0.053 0.000 2.791 41 L HA 0.226 4.556 4.340 -0.017 0.000 0.239 41 L C -0.114 176.730 176.870 -0.043 0.000 1.203 41 L CA -0.297 54.517 54.840 -0.044 0.000 1.002 41 L CB 0.095 42.133 42.059 -0.035 0.000 1.295 41 L HN 0.077 nan 8.230 nan 0.000 0.504 42 K N 1.189 121.560 120.400 -0.049 0.000 3.730 42 K HA -0.205 4.104 4.320 -0.017 0.000 0.276 42 K C 0.037 176.614 176.600 -0.039 0.000 0.904 42 K CA 0.479 56.736 56.287 -0.050 0.000 0.741 42 K CB -0.791 31.671 32.500 -0.063 0.000 1.542 42 K HN 0.399 nan 8.250 nan 0.000 0.446 43 S N 0.608 116.298 115.700 -0.017 0.000 2.542 43 S HA 0.713 5.173 4.470 -0.017 0.000 0.293 43 S C -2.652 171.980 174.600 0.053 0.000 1.089 43 S CA -1.734 56.480 58.200 0.024 0.000 0.961 43 S CB 1.580 64.806 63.200 0.043 0.000 1.062 43 S HN 0.084 nan 8.310 nan 0.000 0.483 44 P HA 0.413 nan 4.420 nan 0.000 0.274 44 P C -1.068 176.325 177.300 0.155 0.000 1.256 44 P CA -0.460 62.724 63.100 0.140 0.000 0.795 44 P CB 0.905 32.750 31.700 0.243 0.000 1.038 45 V N 1.195 121.197 119.914 0.147 0.000 3.048 45 V HA 0.475 4.585 4.120 -0.017 0.000 0.303 45 V C -1.129 175.042 176.094 0.129 0.000 1.214 45 V CA -0.952 61.451 62.300 0.172 0.000 0.984 45 V CB 2.153 34.075 31.823 0.165 0.000 1.054 45 V HN 0.324 nan 8.190 nan 0.000 0.430 46 I N 5.936 126.573 120.570 0.111 0.000 2.389 46 I HA 0.476 4.636 4.170 -0.017 0.000 0.288 46 I C -0.837 175.331 176.117 0.085 0.000 0.999 46 I CA -0.476 60.843 61.300 0.032 0.000 1.129 46 I CB 1.695 39.631 38.000 -0.107 0.000 1.288 46 I HN 0.383 nan 8.210 nan 0.000 0.444 47 L N 6.956 128.224 121.223 0.076 0.000 2.287 47 L HA 0.452 4.782 4.340 -0.017 0.000 0.287 47 L C -0.373 176.542 176.870 0.076 0.000 1.022 47 L CA -0.581 54.319 54.840 0.100 0.000 0.814 47 L CB 1.102 43.197 42.059 0.060 0.000 1.217 47 L HN 0.499 nan 8.230 nan 0.000 0.420 48 Q N 2.950 122.825 119.800 0.125 0.000 2.290 48 Q HA 0.390 4.719 4.340 -0.017 0.000 0.259 48 Q C -1.160 174.952 176.000 0.186 0.000 0.941 48 Q CA -0.564 55.349 55.803 0.184 0.000 0.912 48 Q CB 2.431 31.270 28.738 0.168 0.000 1.244 48 Q HN 0.619 nan 8.270 nan 0.000 0.441 49 C N 2.627 122.081 119.300 0.256 0.000 2.294 49 C HA 0.315 4.765 4.460 -0.017 0.000 0.319 49 C C 0.948 176.073 174.990 0.225 0.000 1.164 49 C CA -0.875 58.303 59.018 0.268 0.000 1.497 49 C CB -0.204 27.782 27.740 0.410 0.000 2.061 49 C HN 0.900 nan 8.230 nan 0.000 0.438 50 S N 3.482 119.276 115.700 0.157 0.000 2.569 50 S HA 0.117 4.577 4.470 -0.017 0.000 0.274 50 S C 1.230 175.883 174.600 0.089 0.000 1.353 50 S CA 0.084 58.354 58.200 0.116 0.000 1.023 50 S CB 0.618 63.865 63.200 0.078 0.000 0.876 50 S HN 0.752 nan 8.310 nan 0.000 0.540 51 R N 1.526 122.063 120.500 0.062 0.000 2.193 51 R HA -0.058 4.272 4.340 -0.017 0.000 0.229 51 R C 2.355 178.684 176.300 0.049 0.000 1.110 51 R CA 1.232 57.354 56.100 0.038 0.000 0.988 51 R CB -1.021 29.292 30.300 0.021 0.000 0.871 51 R HN 0.886 nan 8.270 nan 0.000 0.458 52 G N 0.522 109.352 108.800 0.050 0.000 2.396 52 G HA2 -0.176 3.774 3.960 -0.017 0.000 0.214 52 G HA3 -0.176 3.774 3.960 -0.017 0.000 0.214 52 G C 1.541 176.507 174.900 0.109 0.000 1.166 52 G CA 0.608 45.745 45.100 0.062 0.000 0.793 52 G HN 0.358 nan 8.290 nan 0.000 0.533 53 A N 0.941 123.822 122.820 0.101 0.000 1.865 53 A HA 0.007 4.317 4.320 -0.017 0.000 0.217 53 A C 2.433 180.143 177.584 0.210 0.000 1.191 53 A CA 1.392 53.519 52.037 0.150 0.000 0.623 53 A CB -0.556 18.521 19.000 0.127 0.000 0.826 53 A HN 0.340 nan 8.150 nan 0.000 0.444 54 L N -0.409 120.908 121.223 0.157 0.000 1.971 54 L HA -0.271 4.059 4.340 -0.017 0.000 0.215 54 L C 2.766 179.712 176.870 0.127 0.000 1.072 54 L CA 2.235 57.154 54.840 0.132 0.000 0.758 54 L CB -0.599 41.496 42.059 0.059 0.000 0.889 54 L HN 0.520 nan 8.230 nan 0.000 0.433 55 K N -0.186 120.280 120.400 0.110 0.000 2.032 55 K HA -0.284 4.026 4.320 -0.017 0.000 0.209 55 K C 2.335 179.015 176.600 0.132 0.000 1.048 55 K CA 1.935 58.281 56.287 0.098 0.000 0.927 55 K CB -0.487 32.060 32.500 0.078 0.000 0.712 55 K HN 0.185 nan 8.250 nan 0.000 0.441 56 Y N 1.824 122.154 120.300 0.050 0.000 2.139 56 Y HA -0.251 4.288 4.550 -0.019 0.000 0.282 56 Y C 1.963 177.900 175.900 0.060 0.000 1.179 56 Y CA 2.338 60.466 58.100 0.047 0.000 1.161 56 Y CB -0.263 38.224 38.460 0.045 0.000 0.970 56 Y HN 0.233 nan 8.280 nan 0.000 0.511 57 S N -0.999 114.790 115.700 0.149 0.000 2.574 57 S HA 0.126 4.586 4.470 -0.017 0.000 0.242 57 S C -0.186 174.535 174.600 0.201 0.000 0.982 57 S CA 0.076 58.342 58.200 0.111 0.000 0.977 57 S CB -0.455 62.895 63.200 0.249 0.000 0.814 57 S HN 0.495 nan 8.310 nan 0.000 0.464 58 D N 1.465 121.940 120.400 0.125 0.000 2.706 58 D HA -0.300 4.330 4.640 -0.017 0.000 0.230 58 D C 0.792 177.150 176.300 0.098 0.000 1.184 58 D CA 1.183 55.251 54.000 0.114 0.000 0.628 58 D CB -1.960 38.921 40.800 0.134 0.000 1.019 58 D HN 0.608 nan 8.370 nan 0.000 0.415 59 M N -2.625 117.034 119.600 0.099 0.000 2.754 59 M HA -0.425 4.044 4.480 -0.017 0.000 0.122 59 M C 1.612 177.951 176.300 0.066 0.000 0.726 59 M CA 2.547 57.890 55.300 0.072 0.000 0.464 59 M CB -1.436 31.175 32.600 0.017 0.000 1.714 59 M HN 0.355 nan 8.290 nan 0.000 0.247 60 I N 0.161 120.716 120.570 -0.025 0.000 2.127 60 I HA -0.234 3.926 4.170 -0.017 0.000 0.241 60 I C 2.039 178.078 176.117 -0.130 0.000 1.075 60 I CA 2.172 63.391 61.300 -0.136 0.000 1.334 60 I CB -0.528 37.302 38.000 -0.283 0.000 1.040 60 I HN 0.406 nan 8.210 nan 0.000 0.405 61 Y N -0.381 119.947 120.300 0.046 0.000 2.165 61 Y HA -0.249 4.290 4.550 -0.018 0.000 0.286 61 Y C 2.366 178.312 175.900 0.077 0.000 1.155 61 Y CA 1.781 59.911 58.100 0.050 0.000 1.164 61 Y CB -0.997 37.482 38.460 0.032 0.000 0.978 61 Y HN 0.238 nan 8.280 nan 0.000 0.513 62 L N 0.767 122.141 121.223 0.251 0.000 2.056 62 L HA -0.161 4.168 4.340 -0.017 0.000 0.207 62 L C 2.418 179.399 176.870 0.185 0.000 1.078 62 L CA 1.792 56.761 54.840 0.216 0.000 0.749 62 L CB -0.867 41.335 42.059 0.237 0.000 0.901 62 L HN 0.195 nan 8.230 nan 0.000 0.433 63 K N -0.632 119.874 120.400 0.176 0.000 2.009 63 K HA -0.232 4.078 4.320 -0.017 0.000 0.210 63 K C 2.107 178.770 176.600 0.105 0.000 1.049 63 K CA 1.510 57.896 56.287 0.166 0.000 0.929 63 K CB -0.129 32.456 32.500 0.142 0.000 0.714 63 K HN 0.154 nan 8.250 nan 0.000 0.440 64 K N 0.989 121.436 120.400 0.077 0.000 2.020 64 K HA -0.159 4.151 4.320 -0.017 0.000 0.212 64 K C 2.314 178.962 176.600 0.079 0.000 1.050 64 K CA 1.596 57.920 56.287 0.062 0.000 0.929 64 K CB -0.575 31.948 32.500 0.037 0.000 0.714 64 K HN 0.298 nan 8.250 nan 0.000 0.443 65 L N 0.461 121.748 121.223 0.107 0.000 2.043 65 L HA -0.290 4.040 4.340 -0.017 0.000 0.212 65 L C 2.828 179.744 176.870 0.077 0.000 1.075 65 L CA 1.239 56.138 54.840 0.098 0.000 0.752 65 L CB -0.695 41.433 42.059 0.115 0.000 0.891 65 L HN 0.208 nan 8.230 nan 0.000 0.432 66 C N -0.096 119.248 119.300 0.073 0.000 2.429 66 C HA -0.150 4.300 4.460 -0.017 0.000 0.277 66 C C 2.630 177.646 174.990 0.043 0.000 1.262 66 C CA 0.745 59.790 59.018 0.046 0.000 1.733 66 C CB -0.776 26.970 27.740 0.009 0.000 2.010 66 C HN 0.507 nan 8.230 nan 0.000 0.483 67 E N 0.668 120.896 120.200 0.046 0.000 2.268 67 E HA -0.106 4.233 4.350 -0.017 0.000 0.195 67 E C 2.252 178.872 176.600 0.033 0.000 0.995 67 E CA 1.004 57.427 56.400 0.038 0.000 0.836 67 E CB -0.151 29.571 29.700 0.038 0.000 0.763 67 E HN 0.691 nan 8.360 nan 0.000 0.491 68 A N 1.421 124.264 122.820 0.038 0.000 1.898 68 A HA -0.098 4.212 4.320 -0.017 0.000 0.216 68 A C 2.374 179.977 177.584 0.031 0.000 1.181 68 A CA 1.569 53.623 52.037 0.028 0.000 0.620 68 A CB -0.537 18.484 19.000 0.036 0.000 0.819 68 A HN 0.299 nan 8.150 nan 0.000 0.442 69 A N -0.202 122.656 122.820 0.064 0.000 1.873 69 A HA -0.017 4.292 4.320 -0.017 0.000 0.215 69 A C 2.145 179.795 177.584 0.110 0.000 1.186 69 A CA 1.416 53.526 52.037 0.122 0.000 0.616 69 A CB -0.662 18.411 19.000 0.121 0.000 0.823 69 A HN 0.458 nan 8.150 nan 0.000 0.442 70 L N -0.733 120.531 121.223 0.067 0.000 2.081 70 L HA -0.246 4.084 4.340 -0.017 0.000 0.212 70 L C 2.536 179.426 176.870 0.034 0.000 1.080 70 L CA 1.863 56.736 54.840 0.055 0.000 0.754 70 L CB -0.443 41.639 42.059 0.039 0.000 0.893 70 L HN 0.495 nan 8.230 nan 0.000 0.433 71 E N -0.655 119.549 120.200 0.008 0.000 2.190 71 E HA -0.158 4.182 4.350 -0.017 0.000 0.191 71 E C 2.021 178.574 176.600 -0.078 0.000 0.978 71 E CA 0.288 56.675 56.400 -0.021 0.000 0.839 71 E CB 0.216 29.907 29.700 -0.015 0.000 0.787 71 E HN 0.287 nan 8.360 nan 0.000 0.473 72 K N 0.395 120.711 120.400 -0.140 0.000 2.103 72 K HA -0.075 4.235 4.320 -0.017 0.000 0.204 72 K C 0.461 176.713 176.600 -0.580 0.000 1.052 72 K CA 0.986 57.047 56.287 -0.378 0.000 0.945 72 K CB 0.310 32.522 32.500 -0.481 0.000 0.722 72 K HN 0.090 nan 8.250 nan 0.000 0.443 73 H N -0.216 118.855 119.070 0.002 0.000 2.336 73 H HA 0.172 4.718 4.556 -0.017 0.000 0.230 73 H C -2.207 173.121 175.328 0.000 0.000 1.426 73 H CA -1.721 54.327 56.048 -0.001 0.000 1.359 73 H CB 1.305 31.066 29.762 -0.001 0.000 1.555 73 H HN 0.252 nan 8.280 nan 0.000 0.512 74 P HA 0.005 nan 4.420 nan 0.000 0.241 74 P C 0.245 177.565 177.300 0.035 0.000 1.191 74 P CA 0.545 63.668 63.100 0.037 0.000 0.771 74 P CB 0.555 32.261 31.700 0.011 0.000 0.929 75 D N -0.228 120.194 120.400 0.036 0.000 2.463 75 D HA 0.216 4.845 4.640 -0.017 0.000 0.224 75 D C 0.259 176.559 176.300 -0.001 0.000 1.174 75 D CA 0.036 54.041 54.000 0.010 0.000 0.829 75 D CB 0.459 41.260 40.800 0.001 0.000 0.993 75 D HN 0.212 nan 8.370 nan 0.000 0.497 76 I N 1.879 122.465 120.570 0.027 0.000 2.411 76 I HA 0.224 4.384 4.170 -0.017 0.000 0.284 76 I C -2.510 173.627 176.117 0.034 0.000 1.012 76 I CA -2.229 59.081 61.300 0.017 0.000 1.119 76 I CB 2.121 40.139 38.000 0.029 0.000 1.261 76 I HN -0.432 nan 8.210 nan 0.000 0.448 77 P HA 0.210 nan 4.420 nan 0.000 0.264 77 P C -0.594 176.767 177.300 0.103 0.000 1.236 77 P CA 0.452 63.600 63.100 0.081 0.000 0.811 77 P CB 0.136 31.902 31.700 0.111 0.000 0.840 78 I N 3.838 124.464 120.570 0.093 0.000 2.406 78 I HA 0.346 4.506 4.170 -0.017 0.000 0.290 78 I C 0.119 176.281 176.117 0.076 0.000 0.999 78 I CA -0.758 60.590 61.300 0.081 0.000 1.124 78 I CB 1.582 39.621 38.000 0.065 0.000 1.289 78 I HN 0.328 nan 8.210 nan 0.000 0.441 79 C N 8.005 127.346 119.300 0.068 0.000 2.417 79 C HA 0.667 5.117 4.460 -0.017 0.000 0.324 79 C C -0.524 174.469 174.990 0.005 0.000 1.240 79 C CA -0.518 58.534 59.018 0.057 0.000 1.632 79 C CB 0.452 28.241 27.740 0.081 0.000 2.241 79 C HN 0.638 nan 8.230 nan 0.000 0.499 80 I N 5.289 125.818 120.570 -0.069 0.000 2.378 80 I HA 0.403 4.562 4.170 -0.017 0.000 0.291 80 I C -0.485 175.495 176.117 -0.228 0.000 0.992 80 I CA 0.062 61.187 61.300 -0.293 0.000 1.154 80 I CB 1.182 38.814 38.000 -0.613 0.000 1.315 80 I HN 0.912 nan 8.210 nan 0.000 0.448 81 H N 5.608 124.557 119.070 -0.202 0.000 3.018 81 H HA 0.423 4.971 4.556 -0.013 0.000 0.334 81 H C -1.321 174.215 175.328 0.347 0.000 0.983 81 H CA -0.731 55.396 56.048 0.131 0.000 1.363 81 H CB 1.630 31.429 29.762 0.062 0.000 1.668 81 H HN 0.527 nan 8.280 nan 0.000 0.513 82 L N 4.151 125.494 121.223 0.200 0.000 2.462 82 L HA 0.219 4.549 4.340 -0.017 0.000 0.272 82 L C -0.466 176.282 176.870 -0.203 0.000 1.166 82 L CA 0.392 55.285 54.840 0.088 0.000 0.880 82 L CB 0.308 42.329 42.059 -0.063 0.000 1.142 82 L HN 0.789 nan 8.230 nan 0.000 0.473 83 D N 3.965 124.388 120.400 0.039 0.000 2.193 83 D HA 0.273 4.902 4.640 -0.017 0.000 0.244 83 D C -0.263 176.153 176.300 0.193 0.000 1.064 83 D CA 0.236 54.311 54.000 0.125 0.000 0.845 83 D CB 0.328 41.266 40.800 0.230 0.000 1.148 83 D HN 0.638 nan 8.370 nan 0.000 0.464 84 H N 1.815 120.944 119.070 0.098 0.000 2.819 84 H HA -0.111 4.433 4.556 -0.019 0.000 0.315 84 H C 0.396 175.741 175.328 0.028 0.000 1.242 84 H CA 0.772 56.863 56.048 0.071 0.000 1.157 84 H CB -1.227 28.573 29.762 0.064 0.000 1.451 84 H HN 0.565 nan 8.280 nan 0.000 0.430 85 G N 0.995 109.836 108.800 0.068 0.000 2.391 85 G HA2 0.117 4.066 3.960 -0.017 0.000 0.234 85 G HA3 0.117 4.066 3.960 -0.017 0.000 0.234 85 G C 1.034 175.974 174.900 0.066 0.000 1.284 85 G CA 0.407 45.523 45.100 0.026 0.000 0.873 85 G HN 0.522 nan 8.290 nan 0.000 0.549 86 D N -0.208 120.221 120.400 0.049 0.000 2.840 86 D HA 0.003 4.633 4.640 -0.017 0.000 0.277 86 D C 1.601 177.930 176.300 0.049 0.000 1.066 86 D CA 1.131 55.181 54.000 0.083 0.000 0.979 86 D CB -0.726 40.123 40.800 0.082 0.000 1.157 86 D HN 0.502 nan 8.370 nan 0.000 0.466 87 T N -1.183 113.373 114.554 0.003 0.000 2.867 87 T HA 0.382 4.721 4.350 -0.017 0.000 0.286 87 T C 1.349 176.004 174.700 -0.075 0.000 1.022 87 T CA -0.752 61.329 62.100 -0.030 0.000 0.933 87 T CB 0.774 69.619 68.868 -0.039 0.000 1.280 87 T HN -0.029 nan 8.240 nan 0.000 0.566 88 L N -0.228 120.930 121.223 -0.108 0.000 2.463 88 L HA 0.234 4.564 4.340 -0.017 0.000 0.219 88 L C 2.447 179.172 176.870 -0.241 0.000 1.088 88 L CA 0.951 55.687 54.840 -0.173 0.000 0.849 88 L CB -1.275 40.688 42.059 -0.159 0.000 1.012 88 L HN 0.715 nan 8.230 nan 0.000 0.468 89 E N 0.549 120.645 120.200 -0.173 0.000 2.230 89 E HA -0.068 4.272 4.350 -0.017 0.000 0.192 89 E C 2.205 178.710 176.600 -0.158 0.000 0.987 89 E CA 1.123 57.422 56.400 -0.167 0.000 0.841 89 E CB 0.281 29.919 29.700 -0.105 0.000 0.783 89 E HN 0.488 nan 8.360 nan 0.000 0.481 90 S N 1.426 117.045 115.700 -0.136 0.000 2.382 90 S HA -0.160 4.300 4.470 -0.017 0.000 0.228 90 S C 2.349 176.836 174.600 -0.188 0.000 1.027 90 S CA 1.421 59.540 58.200 -0.136 0.000 0.991 90 S CB -0.897 62.245 63.200 -0.097 0.000 0.823 90 S HN 0.226 nan 8.310 nan 0.000 0.469 91 V N 1.228 121.016 119.914 -0.210 0.000 2.453 91 V HA -0.029 4.081 4.120 -0.017 0.000 0.247 91 V C 2.199 178.130 176.094 -0.272 0.000 1.048 91 V CA 1.583 63.744 62.300 -0.232 0.000 1.049 91 V CB -0.822 30.875 31.823 -0.210 0.000 0.672 91 V HN 0.383 nan 8.190 nan 0.000 0.457 92 K N -0.370 119.807 120.400 -0.370 0.000 2.063 92 K HA -0.197 4.113 4.320 -0.017 0.000 0.208 92 K C 2.285 178.798 176.600 -0.146 0.000 1.048 92 K CA 2.173 58.276 56.287 -0.307 0.000 0.928 92 K CB -0.424 31.898 32.500 -0.296 0.000 0.713 92 K HN 0.533 nan 8.250 nan 0.000 0.442 93 M N 0.850 120.349 119.600 -0.168 0.000 2.065 93 M HA -0.205 4.265 4.480 -0.017 0.000 0.259 93 M C 2.257 178.416 176.300 -0.234 0.000 1.071 93 M CA 2.035 57.239 55.300 -0.160 0.000 1.109 93 M CB -0.396 32.112 32.600 -0.154 0.000 1.313 93 M HN 0.164 nan 8.290 nan 0.000 0.408 94 A N 0.629 123.229 122.820 -0.366 0.000 1.902 94 A HA -0.147 4.163 4.320 -0.017 0.000 0.217 94 A C 2.018 179.407 177.584 -0.325 0.000 1.181 94 A CA 1.595 53.199 52.037 -0.722 0.000 0.623 94 A CB -0.927 17.549 19.000 -0.872 0.000 0.818 94 A HN 0.643 nan 8.150 nan 0.000 0.443 95 I N -0.106 120.406 120.570 -0.098 0.000 2.179 95 I HA -0.248 3.912 4.170 -0.017 0.000 0.242 95 I C 1.812 177.975 176.117 0.077 0.000 1.088 95 I CA 1.635 62.980 61.300 0.076 0.000 1.357 95 I CB -0.803 37.290 38.000 0.155 0.000 1.051 95 I HN 0.251 nan 8.210 nan 0.000 0.409 96 D N 1.104 121.521 120.400 0.029 0.000 2.228 96 D HA -0.157 4.473 4.640 -0.017 0.000 0.203 96 D C 2.073 178.401 176.300 0.047 0.000 0.988 96 D CA 1.157 55.177 54.000 0.033 0.000 0.864 96 D CB -0.172 40.629 40.800 0.003 0.000 0.928 96 D HN 0.348 nan 8.370 nan 0.000 0.469 97 L N -0.465 120.784 121.223 0.043 0.000 2.650 97 L HA 0.071 4.401 4.340 -0.017 0.000 0.235 97 L C 1.482 178.510 176.870 0.264 0.000 1.149 97 L CA 0.413 55.337 54.840 0.139 0.000 0.887 97 L CB -0.383 41.746 42.059 0.116 0.000 1.021 97 L HN 0.115 nan 8.230 nan 0.000 0.441 98 G N -0.161 108.771 108.800 0.220 0.000 2.148 98 G HA2 -0.324 3.625 3.960 -0.017 0.000 0.254 98 G HA3 -0.324 3.625 3.960 -0.017 0.000 0.254 98 G C 0.279 175.326 174.900 0.245 0.000 0.981 98 G CA -0.280 44.937 45.100 0.195 0.000 0.670 98 G HN 0.264 nan 8.290 nan 0.000 0.528 99 F N 0.851 120.838 119.950 0.062 0.000 2.589 99 F HA 0.335 4.858 4.527 -0.006 0.000 0.352 99 F C 1.756 177.608 175.800 0.087 0.000 1.168 99 F CA 1.214 59.259 58.000 0.074 0.000 1.353 99 F CB 1.051 40.086 39.000 0.059 0.000 1.116 99 F HN 0.273 nan 8.300 nan 0.000 0.608 100 S N -0.134 115.694 115.700 0.214 0.000 2.847 100 S HA 0.274 4.733 4.470 -0.017 0.000 0.254 100 S C -0.205 174.527 174.600 0.220 0.000 1.039 100 S CA -0.136 58.178 58.200 0.189 0.000 1.113 100 S CB 0.399 63.681 63.200 0.138 0.000 1.092 100 S HN 0.496 nan 8.310 nan 0.000 0.620 101 S N 0.574 116.429 115.700 0.259 0.000 2.550 101 S HA 0.728 5.187 4.470 -0.017 0.000 0.270 101 S C -1.446 173.288 174.600 0.223 0.000 1.145 101 S CA -0.201 58.175 58.200 0.293 0.000 0.852 101 S CB 1.630 65.064 63.200 0.391 0.000 1.119 101 S HN 1.151 nan 8.310 nan 0.000 0.465 102 V N 1.735 121.724 119.914 0.125 0.000 2.841 102 V HA 0.715 4.825 4.120 -0.017 0.000 0.310 102 V C -0.684 175.361 176.094 -0.082 0.000 1.090 102 V CA -0.847 61.420 62.300 -0.055 0.000 0.930 102 V CB 1.885 33.699 31.823 -0.016 0.000 1.014 102 V HN 0.948 nan 8.190 nan 0.000 0.425 103 M N 4.861 124.337 119.600 -0.207 0.000 2.205 103 M HA 0.656 5.126 4.480 -0.017 0.000 0.344 103 M C -1.596 174.688 176.300 -0.028 0.000 1.085 103 M CA -0.824 54.452 55.300 -0.041 0.000 1.001 103 M CB 1.507 34.117 32.600 0.018 0.000 1.626 103 M HN 0.933 nan 8.290 nan 0.000 0.442 104 I N 5.234 125.807 120.570 0.004 0.000 2.330 104 I HA 0.290 4.450 4.170 -0.017 0.000 0.289 104 I C -1.066 175.073 176.117 0.035 0.000 1.001 104 I CA 0.098 61.404 61.300 0.010 0.000 1.193 104 I CB 0.965 38.959 38.000 -0.008 0.000 1.345 104 I HN 0.573 nan 8.210 nan 0.000 0.461 105 D N 6.235 126.671 120.400 0.060 0.000 2.485 105 D HA 0.510 5.140 4.640 -0.017 0.000 0.221 105 D C 0.178 176.605 176.300 0.211 0.000 1.112 105 D CA -0.118 53.935 54.000 0.087 0.000 0.911 105 D CB 1.103 41.966 40.800 0.105 0.000 1.019 105 D HN 0.603 nan 8.370 nan 0.000 0.516 106 A N 2.432 125.351 122.820 0.165 0.000 2.535 106 A HA 0.116 4.426 4.320 -0.017 0.000 0.273 106 A C 1.768 179.413 177.584 0.103 0.000 1.267 106 A CA 0.173 52.308 52.037 0.163 0.000 0.940 106 A CB -0.219 18.829 19.000 0.079 0.000 1.101 106 A HN 0.440 nan 8.150 nan 0.000 0.521 107 S N 0.355 116.139 115.700 0.140 0.000 2.500 107 S HA -0.226 4.233 4.470 -0.017 0.000 0.239 107 S C 1.442 176.094 174.600 0.086 0.000 0.989 107 S CA 1.475 59.712 58.200 0.062 0.000 0.951 107 S CB -0.959 62.236 63.200 -0.009 0.000 0.759 107 S HN 0.894 nan 8.310 nan 0.000 0.523 108 H N -1.647 117.406 119.070 -0.028 0.000 2.548 108 H HA 0.357 4.900 4.556 -0.021 0.000 0.265 108 H C 0.756 175.964 175.328 -0.200 0.000 0.969 108 H CA -0.034 55.945 56.048 -0.115 0.000 1.155 108 H CB -0.283 29.385 29.762 -0.157 0.000 1.394 108 H HN 0.442 nan 8.280 nan 0.000 0.570 109 H N 1.672 120.577 119.070 -0.276 0.000 2.488 109 H HA 0.194 4.739 4.556 -0.018 0.000 0.347 109 H C -1.950 173.355 175.328 -0.040 0.000 1.174 109 H CA -2.150 53.791 56.048 -0.177 0.000 1.307 109 H CB 1.021 30.648 29.762 -0.224 0.000 1.517 109 H HN 0.272 nan 8.280 nan 0.000 0.554 110 P HA -0.078 nan 4.420 nan 0.000 0.269 110 P C 1.038 178.452 177.300 0.189 0.000 1.209 110 P CA 0.047 63.235 63.100 0.145 0.000 0.776 110 P CB 0.545 32.316 31.700 0.120 0.000 0.876 111 F N 1.988 121.982 119.950 0.073 0.000 2.068 111 F HA -0.375 4.144 4.527 -0.014 0.000 0.289 111 F C 1.804 177.644 175.800 0.067 0.000 1.089 111 F CA 2.366 60.424 58.000 0.097 0.000 1.263 111 F CB -0.356 38.691 39.000 0.079 0.000 0.955 111 F HN 0.307 nan 8.300 nan 0.000 0.501 112 D N -0.732 119.779 120.400 0.183 0.000 2.224 112 D HA -0.130 4.500 4.640 -0.017 0.000 0.205 112 D C 2.067 178.336 176.300 -0.052 0.000 0.965 112 D CA 1.248 55.285 54.000 0.060 0.000 0.852 112 D CB -0.257 40.600 40.800 0.096 0.000 0.947 112 D HN 0.408 nan 8.370 nan 0.000 0.494 113 E N 0.826 120.997 120.200 -0.047 0.000 2.042 113 E HA -0.109 4.231 4.350 -0.017 0.000 0.189 113 E C 1.727 178.215 176.600 -0.187 0.000 0.974 113 E CA 0.722 57.041 56.400 -0.135 0.000 0.806 113 E CB -0.360 29.255 29.700 -0.143 0.000 0.769 113 E HN -0.017 nan 8.360 nan 0.000 0.451 114 N N 0.284 118.923 118.700 -0.103 0.000 2.061 114 N HA -0.155 4.575 4.740 -0.017 0.000 0.193 114 N C 1.764 177.194 175.510 -0.133 0.000 1.030 114 N CA 1.951 54.967 53.050 -0.056 0.000 0.856 114 N CB -0.405 38.110 38.487 0.047 0.000 1.023 114 N HN 0.140 nan 8.380 nan 0.000 0.424 115 V N 1.375 121.114 119.914 -0.291 0.000 2.380 115 V HA -0.202 3.908 4.120 -0.017 0.000 0.251 115 V C 2.699 178.617 176.094 -0.294 0.000 1.063 115 V CA 2.123 64.149 62.300 -0.457 0.000 1.055 115 V CB -0.683 30.870 31.823 -0.449 0.000 0.657 115 V HN 0.430 nan 8.190 nan 0.000 0.455 116 R N 0.050 120.427 120.500 -0.204 0.000 2.062 116 R HA -0.011 4.318 4.340 -0.017 0.000 0.226 116 R C 2.365 178.578 176.300 -0.146 0.000 1.125 116 R CA 1.305 57.311 56.100 -0.158 0.000 0.966 116 R CB -0.217 30.007 30.300 -0.127 0.000 0.861 116 R HN 0.424 nan 8.270 nan 0.000 0.433 117 I N 1.119 121.597 120.570 -0.155 0.000 2.118 117 I HA -0.305 3.855 4.170 -0.017 0.000 0.241 117 I C 2.106 178.159 176.117 -0.106 0.000 1.070 117 I CA 2.018 63.239 61.300 -0.131 0.000 1.327 117 I CB -0.619 37.293 38.000 -0.146 0.000 1.034 117 I HN 0.311 nan 8.210 nan 0.000 0.405 118 T N 0.342 114.832 114.554 -0.107 0.000 2.635 118 T HA -0.280 4.060 4.350 -0.017 0.000 0.267 118 T C 1.929 176.554 174.700 -0.126 0.000 1.040 118 T CA 1.654 63.699 62.100 -0.092 0.000 1.156 118 T CB -0.309 68.507 68.868 -0.087 0.000 0.863 118 T HN 0.275 nan 8.240 nan 0.000 0.430 119 K N 0.705 121.010 120.400 -0.158 0.000 2.160 119 K HA -0.166 4.144 4.320 -0.017 0.000 0.206 119 K C 2.364 178.906 176.600 -0.097 0.000 1.047 119 K CA 1.476 57.683 56.287 -0.134 0.000 0.930 119 K CB -0.060 32.358 32.500 -0.136 0.000 0.720 119 K HN 0.427 nan 8.250 nan 0.000 0.450 120 E N -0.378 119.768 120.200 -0.088 0.000 2.107 120 E HA -0.117 4.223 4.350 -0.017 0.000 0.191 120 E C 1.763 178.334 176.600 -0.049 0.000 0.982 120 E CA 0.719 57.084 56.400 -0.059 0.000 0.809 120 E CB 0.312 29.975 29.700 -0.062 0.000 0.756 120 E HN 0.096 nan 8.360 nan 0.000 0.459 121 V N 0.321 120.187 119.914 -0.080 0.000 2.323 121 V HA -0.217 3.893 4.120 -0.017 0.000 0.244 121 V C 2.361 178.387 176.094 -0.113 0.000 1.041 121 V CA 1.238 63.485 62.300 -0.088 0.000 1.025 121 V CB -0.259 31.506 31.823 -0.096 0.000 0.656 121 V HN 0.175 nan 8.190 nan 0.000 0.451 122 V N 0.624 120.429 119.914 -0.181 0.000 2.324 122 V HA -0.336 3.774 4.120 -0.017 0.000 0.250 122 V C 2.726 178.651 176.094 -0.282 0.000 1.060 122 V CA 2.289 64.374 62.300 -0.358 0.000 1.042 122 V CB -1.288 30.370 31.823 -0.275 0.000 0.650 122 V HN 0.570 nan 8.190 nan 0.000 0.450 123 A N -1.224 121.531 122.820 -0.109 0.000 1.877 123 A HA -0.267 4.043 4.320 -0.017 0.000 0.216 123 A C 2.134 179.705 177.584 -0.022 0.000 1.186 123 A CA 2.108 54.117 52.037 -0.045 0.000 0.620 123 A CB -0.829 18.162 19.000 -0.015 0.000 0.822 123 A HN 0.599 nan 8.150 nan 0.000 0.443 124 Y N 0.382 120.617 120.300 -0.107 0.000 2.030 124 Y HA -0.233 4.312 4.550 -0.007 0.000 0.274 124 Y C 2.813 178.655 175.900 -0.098 0.000 1.153 124 Y CA 2.144 60.192 58.100 -0.087 0.000 1.115 124 Y CB -0.501 37.910 38.460 -0.082 0.000 0.969 124 Y HN 0.333 nan 8.280 nan 0.000 0.488 125 A N -0.652 122.222 122.820 0.090 0.000 1.845 125 A HA -0.232 4.078 4.320 -0.017 0.000 0.215 125 A C 1.930 179.486 177.584 -0.046 0.000 1.195 125 A CA 1.956 54.014 52.037 0.034 0.000 0.616 125 A CB -1.464 17.501 19.000 -0.058 0.000 0.832 125 A HN 0.757 nan 8.150 nan 0.000 0.443 126 H N -0.578 118.325 119.070 -0.277 0.000 2.426 126 H HA -0.088 4.460 4.556 -0.014 0.000 0.298 126 H C 2.418 177.597 175.328 -0.249 0.000 1.107 126 H CA 0.639 56.306 56.048 -0.635 0.000 1.298 126 H CB -0.028 29.113 29.762 -1.035 0.000 1.377 126 H HN 0.570 nan 8.280 nan 0.000 0.519 127 A N 1.151 123.944 122.820 -0.045 0.000 1.978 127 A HA -0.195 4.115 4.320 -0.017 0.000 0.220 127 A C 2.172 179.728 177.584 -0.046 0.000 1.170 127 A CA 1.560 53.567 52.037 -0.050 0.000 0.636 127 A CB -0.245 18.673 19.000 -0.137 0.000 0.810 127 A HN 0.354 nan 8.150 nan 0.000 0.448 128 R N -2.258 118.213 120.500 -0.048 0.000 2.334 128 R HA 0.261 4.590 4.340 -0.017 0.000 0.216 128 R C 1.353 177.687 176.300 0.057 0.000 0.905 128 R CA 0.600 56.693 56.100 -0.012 0.000 1.064 128 R CB 0.172 30.459 30.300 -0.023 0.000 1.046 128 R HN 0.672 nan 8.270 nan 0.000 0.508 129 G N 0.430 109.302 108.800 0.120 0.000 2.217 129 G HA2 -0.263 3.687 3.960 -0.017 0.000 0.246 129 G HA3 -0.263 3.687 3.960 -0.017 0.000 0.246 129 G C 0.249 175.316 174.900 0.278 0.000 0.990 129 G CA 0.015 45.246 45.100 0.219 0.000 0.627 129 G HN 0.120 nan 8.290 nan 0.000 0.522 130 V N 2.384 122.418 119.914 0.200 0.000 2.655 130 V HA 0.447 4.557 4.120 -0.017 0.000 0.300 130 V C 1.093 177.354 176.094 0.278 0.000 1.044 130 V CA 0.629 63.060 62.300 0.218 0.000 1.095 130 V CB 1.377 33.302 31.823 0.170 0.000 0.952 130 V HN 0.518 nan 8.190 nan 0.000 0.485 131 S N 3.506 119.394 115.700 0.313 0.000 2.669 131 S HA 0.727 5.186 4.470 -0.017 0.000 0.270 131 S C -0.396 174.343 174.600 0.232 0.000 1.225 131 S CA -0.729 57.690 58.200 0.364 0.000 0.991 131 S CB 1.734 65.142 63.200 0.346 0.000 0.987 131 S HN 0.525 nan 8.310 nan 0.000 0.552 132 V N 0.965 121.015 119.914 0.227 0.000 2.623 132 V HA 0.458 4.568 4.120 -0.017 0.000 0.304 132 V C -0.369 175.820 176.094 0.158 0.000 1.054 132 V CA -0.725 61.644 62.300 0.115 0.000 0.882 132 V CB 1.626 33.417 31.823 -0.053 0.000 1.002 132 V HN 0.943 nan 8.190 nan 0.000 0.424 133 E N 2.998 123.300 120.200 0.170 0.000 2.179 133 E HA 0.808 5.148 4.350 -0.017 0.000 0.275 133 E C -0.587 176.088 176.600 0.126 0.000 0.945 133 E CA -0.350 56.151 56.400 0.170 0.000 0.792 133 E CB 2.028 31.877 29.700 0.249 0.000 1.125 133 E HN 0.934 nan 8.360 nan 0.000 0.397 134 A N 3.790 126.673 122.820 0.105 0.000 2.524 134 A HA 0.610 4.920 4.320 -0.017 0.000 0.286 134 A C -1.160 176.370 177.584 -0.090 0.000 1.203 134 A CA -0.693 51.383 52.037 0.064 0.000 0.736 134 A CB 1.806 20.953 19.000 0.244 0.000 1.322 134 A HN 0.708 nan 8.150 nan 0.000 0.424 135 E N -0.439 119.638 120.200 -0.206 0.000 2.292 135 E HA 0.593 4.933 4.350 -0.017 0.000 0.272 135 E C -2.246 174.101 176.600 -0.421 0.000 0.881 135 E CA -0.532 55.695 56.400 -0.288 0.000 0.754 135 E CB 1.939 31.490 29.700 -0.249 0.000 1.201 135 E HN 0.530 nan 8.360 nan 0.000 0.425 136 L N 3.120 124.109 121.223 -0.389 0.000 2.370 136 L HA 0.836 5.166 4.340 -0.017 0.000 0.266 136 L C -0.131 176.656 176.870 -0.139 0.000 1.002 136 L CA 0.808 55.450 54.840 -0.330 0.000 0.818 136 L CB 1.857 43.668 42.059 -0.414 0.000 1.325 136 L HN 0.767 nan 8.230 nan 0.000 0.418 154 E N 3.941 124.140 120.200 -0.001 0.000 2.351 154 E HA 0.262 4.601 4.350 -0.017 0.000 0.266 154 E C -1.589 175.015 176.600 0.006 0.000 1.031 154 E CA -1.835 54.562 56.400 -0.005 0.000 0.911 154 E CB 0.861 30.549 29.700 -0.021 0.000 0.986 154 E HN 0.158 nan 8.360 nan 0.000 0.446 155 P HA -0.252 nan 4.420 nan 0.000 0.216 155 P C 0.788 178.102 177.300 0.024 0.000 1.157 155 P CA 1.382 64.488 63.100 0.010 0.000 0.880 155 P CB 0.232 31.933 31.700 0.001 0.000 0.791 156 Q N -0.200 119.606 119.800 0.011 0.000 2.020 156 Q HA -0.190 4.140 4.340 -0.017 0.000 0.202 156 Q C 1.861 177.881 176.000 0.034 0.000 0.982 156 Q CA 1.603 57.413 55.803 0.013 0.000 0.838 156 Q CB -1.649 27.080 28.738 -0.015 0.000 0.899 156 Q HN 0.289 nan 8.270 nan 0.000 0.423 157 D N 1.199 121.602 120.400 0.005 0.000 2.268 157 D HA -0.234 4.396 4.640 -0.017 0.000 0.189 157 D C 1.813 178.269 176.300 0.261 0.000 1.010 157 D CA 2.321 56.348 54.000 0.045 0.000 0.862 157 D CB -0.442 40.382 40.800 0.040 0.000 0.943 157 D HN 0.352 nan 8.370 nan 0.000 0.451 158 A N 0.458 123.382 122.820 0.174 0.000 1.849 158 A HA -0.321 3.989 4.320 -0.017 0.000 0.217 158 A C 2.067 179.789 177.584 0.229 0.000 1.202 158 A CA 2.501 54.646 52.037 0.180 0.000 0.629 158 A CB -0.841 18.205 19.000 0.075 0.000 0.834 158 A HN 0.238 nan 8.150 nan 0.000 0.447 159 K N -0.650 119.837 120.400 0.145 0.000 2.059 159 K HA -0.274 4.036 4.320 -0.017 0.000 0.212 159 K C 2.112 178.806 176.600 0.156 0.000 1.050 159 K CA 2.240 58.598 56.287 0.118 0.000 0.927 159 K CB -0.148 32.393 32.500 0.069 0.000 0.714 159 K HN 0.374 nan 8.250 nan 0.000 0.447 160 K N -0.172 120.349 120.400 0.202 0.000 1.985 160 K HA -0.114 4.196 4.320 -0.017 0.000 0.210 160 K C 1.778 178.574 176.600 0.327 0.000 1.047 160 K CA 1.721 58.158 56.287 0.250 0.000 0.932 160 K CB -0.502 32.155 32.500 0.261 0.000 0.716 160 K HN 0.131 nan 8.250 nan 0.000 0.439 161 F N 0.593 120.760 119.950 0.362 0.000 2.063 161 F HA -0.329 4.187 4.527 -0.019 0.000 0.298 161 F C 1.920 177.744 175.800 0.039 0.000 1.109 161 F CA 1.541 59.614 58.000 0.122 0.000 1.212 161 F CB -0.330 38.715 39.000 0.073 0.000 0.973 161 F HN -0.180 nan 8.300 nan 0.000 0.480 162 V N 0.315 120.409 119.914 0.301 0.000 2.244 162 V HA -0.275 3.835 4.120 -0.017 0.000 0.244 162 V C 2.191 178.322 176.094 0.061 0.000 1.042 162 V CA 2.306 64.720 62.300 0.190 0.000 1.006 162 V CB -0.641 31.290 31.823 0.180 0.000 0.641 162 V HN 0.347 nan 8.190 nan 0.000 0.446 163 E N 0.143 120.384 120.200 0.069 0.000 2.086 163 E HA -0.270 4.070 4.350 -0.017 0.000 0.200 163 E C 2.022 178.621 176.600 -0.001 0.000 1.012 163 E CA 1.588 58.011 56.400 0.038 0.000 0.812 163 E CB -0.314 29.415 29.700 0.047 0.000 0.743 163 E HN 0.485 nan 8.360 nan 0.000 0.453 164 L N 0.510 121.714 121.223 -0.032 0.000 2.633 164 L HA -0.065 4.265 4.340 -0.017 0.000 0.235 164 L C 2.090 178.857 176.870 -0.172 0.000 1.163 164 L CA 1.191 55.977 54.840 -0.091 0.000 0.859 164 L CB -0.365 41.635 42.059 -0.099 0.000 0.973 164 L HN 0.361 nan 8.230 nan 0.000 0.451 165 T N -6.996 107.449 114.554 -0.181 0.000 3.051 165 T HA 0.204 4.544 4.350 -0.017 0.000 0.254 165 T C 1.418 176.098 174.700 -0.032 0.000 0.916 165 T CA 0.562 62.550 62.100 -0.187 0.000 0.894 165 T CB 0.810 69.445 68.868 -0.388 0.000 1.251 165 T HN 0.190 nan 8.240 nan 0.000 0.517 166 G N 2.250 111.070 108.800 0.034 0.000 2.162 166 G HA2 -0.256 3.693 3.960 -0.017 0.000 0.260 166 G HA3 -0.256 3.693 3.960 -0.017 0.000 0.260 166 G C 0.318 175.362 174.900 0.239 0.000 0.976 166 G CA 0.362 45.539 45.100 0.128 0.000 0.655 166 G HN 1.644 nan 8.290 nan 0.000 0.533 167 V N -1.953 118.077 119.914 0.193 0.000 3.239 167 V HA 0.240 4.350 4.120 -0.017 0.000 0.297 167 V C 1.213 177.447 176.094 0.233 0.000 1.206 167 V CA 1.348 63.783 62.300 0.224 0.000 1.325 167 V CB 0.346 32.285 31.823 0.193 0.000 0.981 167 V HN 0.245 nan 8.190 nan 0.000 0.513 168 D N 1.298 121.848 120.400 0.250 0.000 2.350 168 D HA 0.525 5.155 4.640 -0.017 0.000 0.213 168 D C 0.483 176.842 176.300 0.099 0.000 1.031 168 D CA 1.210 55.314 54.000 0.174 0.000 0.861 168 D CB 0.396 41.326 40.800 0.216 0.000 0.926 168 D HN 1.103 nan 8.370 nan 0.000 0.520 169 A N 0.104 122.989 122.820 0.109 0.000 2.599 169 A HA 0.546 4.856 4.320 -0.017 0.000 0.294 169 A C -2.241 175.382 177.584 0.066 0.000 1.055 169 A CA -0.719 51.355 52.037 0.062 0.000 0.683 169 A CB 0.999 20.013 19.000 0.024 0.000 1.278 169 A HN 0.034 nan 8.150 nan 0.000 0.412 170 L N 1.656 122.895 121.223 0.026 0.000 2.319 170 L HA 0.745 5.075 4.340 -0.017 0.000 0.281 170 L C 0.543 177.403 176.870 -0.017 0.000 1.005 170 L CA -0.176 54.659 54.840 -0.008 0.000 0.828 170 L CB 1.053 43.097 42.059 -0.026 0.000 1.227 170 L HN 1.208 nan 8.230 nan 0.000 0.415 171 A N 5.628 128.442 122.820 -0.011 0.000 2.476 171 A HA 0.496 4.805 4.320 -0.017 0.000 0.275 171 A C 0.063 177.604 177.584 -0.072 0.000 1.133 171 A CA -0.026 52.015 52.037 0.007 0.000 0.797 171 A CB -0.603 18.361 19.000 -0.062 0.000 1.081 171 A HN 0.790 nan 8.150 nan 0.000 0.510 172 V N 0.179 120.070 119.914 -0.037 0.000 2.973 172 V HA 0.861 4.971 4.120 -0.017 0.000 0.314 172 V C 0.444 176.518 176.094 -0.033 0.000 1.066 172 V CA -0.557 61.712 62.300 -0.052 0.000 1.021 172 V CB 1.453 33.251 31.823 -0.041 0.000 1.076 172 V HN 1.279 nan 8.190 nan 0.000 0.462 173 A N 4.230 127.028 122.820 -0.036 0.000 2.273 173 A HA 0.710 5.020 4.320 -0.017 0.000 0.320 173 A C 0.159 177.740 177.584 -0.006 0.000 1.358 173 A CA -0.528 51.496 52.037 -0.022 0.000 0.910 173 A CB 0.074 19.055 19.000 -0.032 0.000 1.159 173 A HN 1.360 nan 8.150 nan 0.000 0.526 174 I N 1.029 121.604 120.570 0.009 0.000 3.283 174 I HA 0.446 4.606 4.170 -0.017 0.000 0.342 174 I C 0.550 176.700 176.117 0.056 0.000 1.510 174 I CA 0.187 61.500 61.300 0.021 0.000 1.006 174 I CB -0.409 37.595 38.000 0.007 0.000 1.596 174 I HN 0.924 nan 8.210 nan 0.000 0.509 175 G N 2.691 111.521 108.800 0.050 0.000 2.314 175 G HA2 -0.264 3.685 3.960 -0.017 0.000 0.292 175 G HA3 -0.264 3.685 3.960 -0.017 0.000 0.292 175 G C 0.170 175.144 174.900 0.123 0.000 1.059 175 G CA 0.707 45.854 45.100 0.078 0.000 0.982 175 G HN 0.891 nan 8.290 nan 0.000 0.505 176 T N -2.376 112.221 114.554 0.071 0.000 2.884 176 T HA 0.894 5.234 4.350 -0.017 0.000 0.277 176 T C 0.305 174.969 174.700 -0.059 0.000 0.976 176 T CA 0.301 62.426 62.100 0.040 0.000 0.956 176 T CB 2.313 71.237 68.868 0.094 0.000 1.113 176 T HN 1.916 nan 8.240 nan 0.000 0.554 177 S N -1.409 114.238 115.700 -0.089 0.000 2.578 177 S HA 0.353 4.813 4.470 -0.017 0.000 0.272 177 S C -1.049 173.558 174.600 0.011 0.000 1.145 177 S CA -1.184 56.951 58.200 -0.109 0.000 0.835 177 S CB 0.007 63.098 63.200 -0.183 0.000 1.104 177 S HN 0.940 nan 8.310 nan 0.000 0.458 178 H N 0.657 119.722 119.070 -0.007 0.000 2.871 178 H HA 0.507 5.052 4.556 -0.018 0.000 0.355 178 H C 1.242 176.567 175.328 -0.004 0.000 1.092 178 H CA 0.656 56.710 56.048 0.010 0.000 1.420 178 H CB 0.184 29.956 29.762 0.017 0.000 1.400 178 H HN 1.396 nan 8.280 nan 0.000 0.604 179 G N -0.139 108.739 108.800 0.130 0.000 2.756 179 G HA2 -0.113 3.837 3.960 -0.017 0.000 0.678 179 G HA3 -0.113 3.837 3.960 -0.017 0.000 0.678 179 G C 0.640 175.528 174.900 -0.019 0.000 1.349 179 G CA -0.265 44.877 45.100 0.070 0.000 0.847 179 G HN 0.801 nan 8.290 nan 0.000 0.548 180 A N -0.638 122.107 122.820 -0.125 0.000 2.248 180 A HA 0.390 4.700 4.320 -0.017 0.000 0.210 180 A C 0.648 177.858 177.584 -0.623 0.000 1.174 180 A CA 1.673 53.447 52.037 -0.439 0.000 0.750 180 A CB -0.265 18.319 19.000 -0.693 0.000 0.780 180 A HN 1.152 nan 8.150 nan 0.000 0.478 181 Y N -0.582 119.706 120.300 -0.021 0.000 2.748 181 Y HA 0.338 4.878 4.550 -0.018 0.000 0.359 181 Y C 0.891 176.720 175.900 -0.117 0.000 1.030 181 Y CA -0.736 57.341 58.100 -0.038 0.000 1.169 181 Y CB 0.958 39.406 38.460 -0.021 0.000 1.127 181 Y HN 0.105 nan 8.280 nan 0.000 0.644 182 K N 0.815 121.132 120.400 -0.137 0.000 2.313 182 K HA 0.284 4.594 4.320 -0.017 0.000 0.197 182 K C -0.704 175.397 176.600 -0.831 0.000 1.061 182 K CA 0.658 56.621 56.287 -0.539 0.000 0.980 182 K CB 0.715 32.739 32.500 -0.794 0.000 0.888 182 K HN 0.258 nan 8.250 nan 0.000 0.502 183 F N 0.419 120.406 119.950 0.061 0.000 2.591 183 F HA 0.347 4.865 4.527 -0.016 0.000 0.309 183 F C 0.853 176.689 175.800 0.060 0.000 1.098 183 F CA -1.220 56.810 58.000 0.050 0.000 0.937 183 F CB 1.596 40.618 39.000 0.037 0.000 1.250 183 F HN -0.382 nan 8.300 nan 0.000 0.447 184 K N 0.469 121.001 120.400 0.220 0.000 2.103 184 K HA -0.072 4.238 4.320 -0.017 0.000 0.207 184 K C 0.488 177.169 176.600 0.136 0.000 1.048 184 K CA 1.670 58.044 56.287 0.144 0.000 0.930 184 K CB -0.038 32.522 32.500 0.100 0.000 0.716 184 K HN 0.723 nan 8.250 nan 0.000 0.444 185 S N -0.444 115.340 115.700 0.140 0.000 2.705 185 S HA 0.284 4.744 4.470 -0.017 0.000 0.280 185 S C -1.031 173.621 174.600 0.088 0.000 1.174 185 S CA -1.221 57.039 58.200 0.100 0.000 0.823 185 S CB 1.868 65.106 63.200 0.063 0.000 1.162 185 S HN 0.218 nan 8.310 nan 0.000 0.487 192 A N 3.329 126.152 122.820 0.004 0.000 2.786 192 A HA 0.577 4.887 4.320 -0.017 0.000 0.346 192 A C 0.400 177.955 177.584 -0.049 0.000 1.265 192 A CA -0.221 51.807 52.037 -0.014 0.000 0.858 192 A CB -0.278 18.719 19.000 -0.005 0.000 1.118 192 A HN 0.631 nan 8.150 nan 0.000 0.482 193 I N 0.849 121.365 120.570 -0.090 0.000 2.500 193 I HA -0.118 4.042 4.170 -0.017 0.000 0.252 193 I C 2.056 178.093 176.117 -0.133 0.000 1.142 193 I CA 1.545 62.732 61.300 -0.189 0.000 1.451 193 I CB -0.343 37.369 38.000 -0.480 0.000 1.093 193 I HN 0.730 nan 8.210 nan 0.000 0.430 194 D N 0.704 121.061 120.400 -0.073 0.000 2.203 194 D HA -0.264 4.365 4.640 -0.017 0.000 0.199 194 D C 2.132 178.412 176.300 -0.034 0.000 0.997 194 D CA 1.488 55.467 54.000 -0.035 0.000 0.863 194 D CB -0.331 40.464 40.800 -0.010 0.000 0.928 194 D HN 0.299 nan 8.370 nan 0.000 0.458 195 R N -0.181 120.296 120.500 -0.038 0.000 2.189 195 R HA 0.151 4.481 4.340 -0.017 0.000 0.203 195 R C 2.185 178.462 176.300 -0.038 0.000 1.012 195 R CA 0.244 56.326 56.100 -0.030 0.000 1.015 195 R CB 0.132 30.418 30.300 -0.022 0.000 0.938 195 R HN 0.135 nan 8.270 nan 0.000 0.472 196 V N 1.514 121.394 119.914 -0.057 0.000 2.295 196 V HA -0.281 3.829 4.120 -0.017 0.000 0.246 196 V C 2.244 178.305 176.094 -0.056 0.000 1.049 196 V CA 1.777 64.040 62.300 -0.062 0.000 1.024 196 V CB -0.347 31.422 31.823 -0.089 0.000 0.648 196 V HN 0.157 nan 8.190 nan 0.000 0.447 197 K N 0.746 121.112 120.400 -0.056 0.000 1.985 197 K HA -0.172 4.138 4.320 -0.017 0.000 0.210 197 K C 2.199 178.781 176.600 -0.029 0.000 1.047 197 K CA 2.433 58.695 56.287 -0.041 0.000 0.932 197 K CB -1.043 31.437 32.500 -0.033 0.000 0.716 197 K HN 0.615 nan 8.250 nan 0.000 0.439 198 T N 1.291 115.831 114.554 -0.023 0.000 2.624 198 T HA -0.210 4.130 4.350 -0.017 0.000 0.268 198 T C 1.986 176.677 174.700 -0.014 0.000 1.041 198 T CA 1.951 64.042 62.100 -0.015 0.000 1.159 198 T CB -0.633 68.228 68.868 -0.012 0.000 0.863 198 T HN 0.173 nan 8.240 nan 0.000 0.434 199 I N 1.321 121.881 120.570 -0.017 0.000 2.113 199 I HA -0.262 3.898 4.170 -0.017 0.000 0.242 199 I C 2.981 179.089 176.117 -0.015 0.000 1.064 199 I CA 1.667 62.959 61.300 -0.012 0.000 1.320 199 I CB -0.797 37.192 38.000 -0.018 0.000 1.028 199 I HN 0.316 nan 8.210 nan 0.000 0.406 200 S N 0.765 116.449 115.700 -0.028 0.000 2.369 200 S HA -0.280 4.179 4.470 -0.017 0.000 0.225 200 S C 1.610 176.193 174.600 -0.027 0.000 1.043 200 S CA 2.444 60.624 58.200 -0.034 0.000 1.074 200 S CB -0.367 62.805 63.200 -0.046 0.000 0.962 200 S HN 0.396 nan 8.310 nan 0.000 0.433 201 D N 0.715 121.101 120.400 -0.024 0.000 2.087 201 D HA -0.050 4.580 4.640 -0.017 0.000 0.192 201 D C 1.708 177.999 176.300 -0.014 0.000 0.993 201 D CA 0.986 54.973 54.000 -0.020 0.000 0.828 201 D CB -0.477 40.313 40.800 -0.017 0.000 0.968 201 D HN 0.268 nan 8.370 nan 0.000 0.448 202 L N 0.172 121.391 121.223 -0.006 0.000 2.633 202 L HA -0.006 4.324 4.340 -0.017 0.000 0.235 202 L C 1.990 178.866 176.870 0.011 0.000 1.163 202 L CA 1.303 56.145 54.840 0.003 0.000 0.859 202 L CB -0.765 41.298 42.059 0.007 0.000 0.973 202 L HN 0.250 nan 8.230 nan 0.000 0.451 203 T N -7.013 107.545 114.554 0.007 0.000 3.028 203 T HA 0.333 4.673 4.350 -0.017 0.000 0.250 203 T C 1.589 176.291 174.700 0.003 0.000 0.979 203 T CA 0.511 62.622 62.100 0.018 0.000 1.004 203 T CB 0.424 69.309 68.868 0.029 0.000 1.120 203 T HN 0.184 nan 8.240 nan 0.000 0.482 204 G N 2.389 111.179 108.800 -0.016 0.000 2.184 204 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.264 204 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.264 204 G C 0.113 174.985 174.900 -0.047 0.000 0.975 204 G CA 0.479 45.558 45.100 -0.035 0.000 0.642 204 G HN 1.183 nan 8.290 nan 0.000 0.536 205 I N -1.996 118.554 120.570 -0.033 0.000 2.863 205 I HA 0.840 5.000 4.170 -0.017 0.000 0.311 205 I C -2.466 173.620 176.117 -0.052 0.000 1.026 205 I CA -3.301 57.976 61.300 -0.038 0.000 1.077 205 I CB 1.687 39.687 38.000 -0.000 0.000 1.262 205 I HN -0.137 nan 8.210 nan 0.000 0.461 206 P HA 0.322 nan 4.420 nan 0.000 0.275 206 P C -0.897 176.367 177.300 -0.060 0.000 1.228 206 P CA -0.136 62.914 63.100 -0.083 0.000 0.786 206 P CB 0.640 32.275 31.700 -0.108 0.000 0.927 207 L N 1.628 122.808 121.223 -0.071 0.000 2.365 207 L HA 0.694 5.024 4.340 -0.017 0.000 0.267 207 L C -0.186 176.641 176.870 -0.071 0.000 1.033 207 L CA -1.172 53.634 54.840 -0.058 0.000 0.802 207 L CB 1.324 43.348 42.059 -0.058 0.000 1.267 207 L HN 0.067 nan 8.230 nan 0.000 0.457 208 V N 1.205 121.092 119.914 -0.045 0.000 2.760 208 V HA 0.379 4.489 4.120 -0.017 0.000 0.309 208 V C -0.402 175.693 176.094 0.002 0.000 1.077 208 V CA -0.400 61.871 62.300 -0.048 0.000 0.910 208 V CB 2.235 34.055 31.823 -0.005 0.000 1.008 208 V HN 0.676 nan 8.190 nan 0.000 0.424 209 M N 4.757 124.327 119.600 -0.051 0.000 2.103 209 M HA 0.453 4.923 4.480 -0.017 0.000 0.350 209 M C -0.188 176.118 176.300 0.010 0.000 1.100 209 M CA -0.278 55.020 55.300 -0.002 0.000 1.042 209 M CB 0.312 32.879 32.600 -0.055 0.000 1.368 209 M HN 0.706 nan 8.290 nan 0.000 0.404 210 H N 0.747 119.816 119.070 -0.003 0.000 2.603 210 H HA 0.209 4.755 4.556 -0.018 0.000 0.370 210 H C 1.021 176.409 175.328 0.102 0.000 1.225 210 H CA 0.785 56.868 56.048 0.059 0.000 1.410 210 H CB 0.969 30.816 29.762 0.142 0.000 1.495 210 H HN 0.962 nan 8.280 nan 0.000 0.602 211 G N 1.167 110.126 108.800 0.265 0.000 2.182 211 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.248 211 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.248 211 G C 0.261 175.238 174.900 0.129 0.000 1.042 211 G CA 0.374 45.610 45.100 0.228 0.000 0.775 211 G HN 0.507 nan 8.290 nan 0.000 0.501 212 S N 0.142 115.899 115.700 0.095 0.000 2.526 212 S HA 0.498 4.958 4.470 -0.017 0.000 0.245 212 S C 0.956 175.630 174.600 0.124 0.000 1.103 212 S CA 0.154 58.413 58.200 0.099 0.000 1.095 212 S CB 0.687 63.922 63.200 0.059 0.000 0.826 212 S HN 0.540 nan 8.310 nan 0.000 0.468 213 S N 1.098 116.861 115.700 0.106 0.000 2.600 213 S HA 0.253 4.713 4.470 -0.017 0.000 0.265 213 S C 1.100 175.762 174.600 0.103 0.000 1.325 213 S CA -0.368 57.892 58.200 0.100 0.000 1.002 213 S CB 0.962 64.200 63.200 0.064 0.000 0.921 213 S HN 0.412 nan 8.310 nan 0.000 0.554 214 S N -0.053 115.698 115.700 0.087 0.000 2.559 214 S HA 0.098 4.558 4.470 -0.017 0.000 0.226 214 S C 0.130 174.762 174.600 0.053 0.000 1.030 214 S CA -0.229 58.021 58.200 0.083 0.000 0.956 214 S CB 0.302 63.547 63.200 0.076 0.000 0.900 214 S HN 0.618 nan 8.310 nan 0.000 0.510 215 V N 2.396 122.325 119.914 0.025 0.000 5.678 215 V HA -0.169 3.940 4.120 -0.017 0.000 0.205 215 V C -2.484 173.614 176.094 0.007 0.000 0.703 215 V CA -0.188 62.111 62.300 -0.002 0.000 0.545 215 V CB -2.262 29.539 31.823 -0.036 0.000 0.202 215 V HN 0.270 nan 8.190 nan 0.000 0.481 216 P HA -0.067 nan 4.420 nan 0.000 0.269 216 P C 0.936 178.238 177.300 0.003 0.000 1.185 216 P CA 0.529 63.633 63.100 0.007 0.000 0.769 216 P CB 0.517 32.218 31.700 0.001 0.000 0.809 217 K N 2.228 122.630 120.400 0.003 0.000 2.284 217 K HA -0.087 4.223 4.320 -0.017 0.000 0.198 217 K C 1.094 177.694 176.600 0.001 0.000 1.048 217 K CA 0.948 57.237 56.287 0.002 0.000 0.987 217 K CB -0.110 32.392 32.500 0.003 0.000 0.800 217 K HN 0.453 nan 8.250 nan 0.000 0.486 218 D N 0.941 121.342 120.400 0.002 0.000 2.103 218 D HA -0.141 4.488 4.640 -0.017 0.000 0.199 218 D C 1.991 178.297 176.300 0.011 0.000 0.978 218 D CA 0.919 54.922 54.000 0.006 0.000 0.829 218 D CB -0.679 40.123 40.800 0.005 0.000 0.981 218 D HN 0.007 nan 8.370 nan 0.000 0.464 219 V N 1.227 121.145 119.914 0.006 0.000 2.233 219 V HA -0.339 3.771 4.120 -0.017 0.000 0.252 219 V C 2.801 178.901 176.094 0.010 0.000 1.063 219 V CA 2.646 64.951 62.300 0.007 0.000 1.032 219 V CB -0.770 31.053 31.823 -0.001 0.000 0.645 219 V HN 0.334 nan 8.190 nan 0.000 0.446 220 K N -0.427 119.974 120.400 0.002 0.000 1.985 220 K HA -0.234 4.075 4.320 -0.017 0.000 0.210 220 K C 1.974 178.575 176.600 0.003 0.000 1.047 220 K CA 2.065 58.351 56.287 -0.002 0.000 0.932 220 K CB -0.443 32.051 32.500 -0.010 0.000 0.716 220 K HN 0.457 nan 8.250 nan 0.000 0.439 221 D N 0.681 121.079 120.400 -0.003 0.000 2.172 221 D HA -0.239 4.391 4.640 -0.017 0.000 0.196 221 D C 1.832 178.115 176.300 -0.028 0.000 0.999 221 D CA 1.317 55.306 54.000 -0.018 0.000 0.856 221 D CB -0.090 40.697 40.800 -0.022 0.000 0.934 221 D HN 0.375 nan 8.370 nan 0.000 0.453 222 M N 0.045 119.652 119.600 0.012 0.000 2.156 222 M HA -0.109 4.360 4.480 -0.017 0.000 0.264 222 M C 2.165 178.543 176.300 0.130 0.000 1.067 222 M CA 1.038 56.383 55.300 0.074 0.000 1.131 222 M CB 0.041 32.717 32.600 0.127 0.000 1.368 222 M HN -0.070 nan 8.290 nan 0.000 0.416 223 I N 0.454 121.075 120.570 0.085 0.000 2.208 223 I HA -0.357 3.803 4.170 -0.017 0.000 0.245 223 I C 2.137 178.293 176.117 0.065 0.000 1.097 223 I CA 1.251 62.601 61.300 0.084 0.000 1.363 223 I CB -0.718 37.310 38.000 0.046 0.000 1.051 223 I HN 0.436 nan 8.210 nan 0.000 0.413 224 N N 0.742 119.455 118.700 0.021 0.000 2.216 224 N HA -0.184 4.546 4.740 -0.017 0.000 0.183 224 N C 1.800 177.287 175.510 -0.039 0.000 1.017 224 N CA 1.006 54.057 53.050 0.003 0.000 0.861 224 N CB -0.065 38.422 38.487 0.001 0.000 0.986 224 N HN 0.327 nan 8.380 nan 0.000 0.428 225 K N -0.182 120.143 120.400 -0.124 0.000 2.439 225 K HA -0.081 4.229 4.320 -0.017 0.000 0.197 225 K C 0.003 176.387 176.600 -0.360 0.000 1.041 225 K CA 0.683 56.809 56.287 -0.268 0.000 0.970 225 K CB 0.150 32.407 32.500 -0.405 0.000 0.773 225 K HN 0.128 nan 8.250 nan 0.000 0.479 226 Y N -0.360 119.951 120.300 0.017 0.000 2.751 226 Y HA 0.264 4.804 4.550 -0.017 0.000 0.289 226 Y C 0.989 176.907 175.900 0.029 0.000 1.110 226 Y CA -0.164 57.950 58.100 0.023 0.000 1.251 226 Y CB 1.003 39.474 38.460 0.019 0.000 1.178 226 Y HN 0.239 nan 8.280 nan 0.000 0.540 227 G N -1.000 107.882 108.800 0.137 0.000 2.213 227 G HA2 -0.209 3.741 3.960 -0.017 0.000 0.226 227 G HA3 -0.209 3.741 3.960 -0.017 0.000 0.226 227 G C 0.723 175.670 174.900 0.078 0.000 0.992 227 G CA -0.227 44.935 45.100 0.103 0.000 0.632 227 G HN 0.767 nan 8.290 nan 0.000 0.511 228 G N -0.378 108.469 108.800 0.078 0.000 2.504 228 G HA2 0.555 4.505 3.960 -0.017 0.000 0.288 228 G HA3 0.555 4.505 3.960 -0.017 0.000 0.288 228 G C -0.242 174.690 174.900 0.054 0.000 1.182 228 G CA 0.111 45.249 45.100 0.064 0.000 0.894 228 G HN 0.485 nan 8.290 nan 0.000 0.521 229 K N 0.664 121.100 120.400 0.060 0.000 2.675 229 K HA 0.420 4.730 4.320 -0.017 0.000 0.224 229 K C -0.543 176.117 176.600 0.100 0.000 1.003 229 K CA -0.339 55.986 56.287 0.063 0.000 1.034 229 K CB 0.418 32.947 32.500 0.049 0.000 1.218 229 K HN 0.443 nan 8.250 nan 0.000 0.507 230 M N 4.672 124.340 119.600 0.114 0.000 3.568 230 M HA 0.201 4.671 4.480 -0.017 0.000 0.386 230 M C -2.054 174.345 176.300 0.164 0.000 1.765 230 M CA -1.256 54.165 55.300 0.201 0.000 0.568 230 M CB 1.422 34.132 32.600 0.183 0.000 1.428 230 M HN 0.166 nan 8.290 nan 0.000 0.493 231 P HA -0.049 nan 4.420 nan 0.000 0.239 231 P C -0.215 177.151 177.300 0.110 0.000 1.184 231 P CA 1.102 64.255 63.100 0.088 0.000 0.760 231 P CB 0.293 32.030 31.700 0.062 0.000 0.884 232 D N 0.959 121.477 120.400 0.197 0.000 2.541 232 D HA 0.250 4.880 4.640 -0.017 0.000 0.261 232 D C 0.822 177.204 176.300 0.137 0.000 1.415 232 D CA 0.874 55.005 54.000 0.219 0.000 1.059 232 D CB -1.220 39.793 40.800 0.355 0.000 0.971 232 D HN -0.019 nan 8.370 nan 0.000 0.308 233 A N 0.210 123.066 122.820 0.060 0.000 2.560 233 A HA -0.148 4.162 4.320 -0.017 0.000 0.299 233 A C 0.536 178.051 177.584 -0.114 0.000 1.484 233 A CA 0.077 51.929 52.037 -0.307 0.000 0.749 233 A CB -1.921 16.893 19.000 -0.309 0.000 1.072 233 A HN 0.133 nan 8.150 nan 0.000 0.426 234 V N -0.642 119.275 119.914 0.005 0.000 3.332 234 V HA 0.477 4.587 4.120 -0.017 0.000 0.305 234 V C 1.376 177.523 176.094 0.089 0.000 1.114 234 V CA 1.120 63.479 62.300 0.097 0.000 1.194 234 V CB 1.569 33.548 31.823 0.259 0.000 1.027 234 V HN 1.528 nan 8.190 nan 0.000 0.492 235 G N 1.377 110.285 108.800 0.180 0.000 2.788 235 G HA2 0.545 4.494 3.960 -0.017 0.000 0.293 235 G HA3 0.545 4.494 3.960 -0.017 0.000 0.293 235 G C -1.400 173.688 174.900 0.313 0.000 1.392 235 G CA -0.594 44.619 45.100 0.187 0.000 0.810 235 G HN 0.564 nan 8.290 nan 0.000 0.508 236 V N 2.621 122.688 119.914 0.256 0.000 2.461 236 V HA 0.383 4.493 4.120 -0.017 0.000 0.275 236 V C -1.772 174.406 176.094 0.139 0.000 1.047 236 V CA -0.976 61.462 62.300 0.231 0.000 0.955 236 V CB 1.280 33.231 31.823 0.214 0.000 0.988 236 V HN 0.571 nan 8.190 nan 0.000 0.471 237 P HA 0.288 nan 4.420 nan 0.000 0.288 237 P C 0.879 178.230 177.300 0.086 0.000 1.267 237 P CA -0.496 62.646 63.100 0.069 0.000 0.815 237 P CB 1.540 33.258 31.700 0.030 0.000 0.989 238 I N 2.906 123.529 120.570 0.089 0.000 2.145 238 I HA -0.375 3.785 4.170 -0.017 0.000 0.244 238 I C 1.731 177.924 176.117 0.126 0.000 1.075 238 I CA 2.088 63.462 61.300 0.122 0.000 1.332 238 I CB -0.517 37.534 38.000 0.086 0.000 1.033 238 I HN 0.336 nan 8.210 nan 0.000 0.410 239 E N 0.181 120.434 120.200 0.088 0.000 2.114 239 E HA -0.252 4.088 4.350 -0.017 0.000 0.199 239 E C 2.297 178.965 176.600 0.114 0.000 1.008 239 E CA 1.867 58.318 56.400 0.084 0.000 0.810 239 E CB -0.696 29.033 29.700 0.048 0.000 0.739 239 E HN 0.477 nan 8.360 nan 0.000 0.456 240 S N -0.013 115.749 115.700 0.104 0.000 2.370 240 S HA -0.136 4.324 4.470 -0.017 0.000 0.226 240 S C 1.923 176.590 174.600 0.112 0.000 1.033 240 S CA 1.188 59.456 58.200 0.113 0.000 1.011 240 S CB -0.267 62.978 63.200 0.075 0.000 0.852 240 S HN 0.162 nan 8.310 nan 0.000 0.457 241 I N 0.988 121.632 120.570 0.124 0.000 2.252 241 I HA -0.119 4.041 4.170 -0.017 0.000 0.245 241 I C 2.169 178.351 176.117 0.109 0.000 1.102 241 I CA 0.702 62.064 61.300 0.102 0.000 1.385 241 I CB -0.653 37.444 38.000 0.161 0.000 1.064 241 I HN 0.092 nan 8.210 nan 0.000 0.414 242 V N 0.444 120.460 119.914 0.170 0.000 2.282 242 V HA -0.397 3.713 4.120 -0.017 0.000 0.249 242 V C 2.474 178.665 176.094 0.160 0.000 1.057 242 V CA 2.534 64.933 62.300 0.165 0.000 1.032 242 V CB -1.076 30.837 31.823 0.149 0.000 0.645 242 V HN 0.562 nan 8.190 nan 0.000 0.447 243 H N 0.199 119.294 119.070 0.042 0.000 2.253 243 H HA -0.225 4.321 4.556 -0.017 0.000 0.296 243 H C 2.352 177.686 175.328 0.009 0.000 1.074 243 H CA 1.597 57.659 56.048 0.023 0.000 1.263 243 H CB -0.045 29.728 29.762 0.018 0.000 1.363 243 H HN 0.393 nan 8.280 nan 0.000 0.489 244 A N 1.316 124.108 122.820 -0.046 0.000 1.909 244 A HA -0.268 4.042 4.320 -0.017 0.000 0.221 244 A C 2.558 180.098 177.584 -0.074 0.000 1.223 244 A CA 2.180 54.143 52.037 -0.124 0.000 0.658 244 A CB -1.196 17.753 19.000 -0.084 0.000 0.831 244 A HN 0.560 nan 8.150 nan 0.000 0.462 245 I N -0.720 119.831 120.570 -0.032 0.000 2.113 245 I HA -0.301 3.859 4.170 -0.017 0.000 0.242 245 I C 2.620 178.722 176.117 -0.024 0.000 1.064 245 I CA 1.588 62.861 61.300 -0.045 0.000 1.320 245 I CB -0.518 37.473 38.000 -0.015 0.000 1.028 245 I HN 0.442 nan 8.210 nan 0.000 0.406 246 G N -0.496 108.322 108.800 0.029 0.000 2.484 246 G HA2 -0.125 3.825 3.960 -0.017 0.000 0.218 246 G HA3 -0.125 3.825 3.960 -0.017 0.000 0.218 246 G C 1.158 176.065 174.900 0.012 0.000 1.130 246 G CA 0.192 45.314 45.100 0.037 0.000 0.784 246 G HN 0.325 nan 8.290 nan 0.000 0.543 247 E N 0.542 120.735 120.200 -0.011 0.000 2.335 247 E HA 0.276 4.616 4.350 -0.017 0.000 0.191 247 E C 1.541 178.104 176.600 -0.062 0.000 1.077 247 E CA 0.437 56.814 56.400 -0.040 0.000 1.010 247 E CB 0.159 29.808 29.700 -0.086 0.000 1.141 247 E HN 0.417 nan 8.360 nan 0.000 0.452 248 G N 0.234 108.994 108.800 -0.066 0.000 2.561 248 G HA2 -0.279 3.670 3.960 -0.017 0.000 0.203 248 G HA3 -0.279 3.670 3.960 -0.017 0.000 0.203 248 G C 0.466 175.304 174.900 -0.103 0.000 1.101 248 G CA -0.196 44.855 45.100 -0.081 0.000 0.711 248 G HN 0.196 nan 8.290 nan 0.000 0.511 249 V N 2.105 121.957 119.914 -0.103 0.000 2.539 249 V HA 0.101 4.210 4.120 -0.017 0.000 0.294 249 V C 1.651 177.649 176.094 -0.160 0.000 0.994 249 V CA 1.100 63.326 62.300 -0.122 0.000 1.169 249 V CB 0.657 32.406 31.823 -0.122 0.000 0.898 249 V HN 0.645 nan 8.190 nan 0.000 0.471 250 C N 3.803 122.999 119.300 -0.173 0.000 2.609 250 C HA 0.203 4.653 4.460 -0.017 0.000 0.305 250 C C 1.136 175.993 174.990 -0.222 0.000 1.319 250 C CA -0.209 58.681 59.018 -0.214 0.000 1.793 250 C CB -0.372 27.237 27.740 -0.219 0.000 2.260 250 C HN 0.820 nan 8.230 nan 0.000 0.535 251 K N 1.388 121.659 120.400 -0.215 0.000 2.307 251 K HA 0.603 4.912 4.320 -0.017 0.000 0.263 251 K C -1.738 174.685 176.600 -0.296 0.000 0.973 251 K CA -0.324 55.816 56.287 -0.245 0.000 0.846 251 K CB 0.593 32.956 32.500 -0.229 0.000 1.100 251 K HN 0.097 nan 8.250 nan 0.000 0.438 252 I N 3.693 124.041 120.570 -0.370 0.000 2.382 252 I HA 0.213 4.373 4.170 -0.017 0.000 0.286 252 I C -0.779 175.131 176.117 -0.344 0.000 1.002 252 I CA -0.677 60.389 61.300 -0.389 0.000 1.135 252 I CB 1.543 39.143 38.000 -0.666 0.000 1.288 252 I HN 0.470 nan 8.210 nan 0.000 0.448 253 N N 5.426 123.950 118.700 -0.295 0.000 2.419 253 N HA 0.500 5.230 4.740 -0.017 0.000 0.264 253 N C -1.002 174.419 175.510 -0.148 0.000 1.031 253 N CA -0.210 52.662 53.050 -0.296 0.000 0.951 253 N CB 1.611 39.868 38.487 -0.384 0.000 1.101 253 N HN 0.235 nan 8.380 nan 0.000 0.488 254 V N 2.049 121.877 119.914 -0.143 0.000 2.482 254 V HA 0.252 4.362 4.120 -0.017 0.000 0.295 254 V C 0.043 176.204 176.094 0.110 0.000 1.026 254 V CA -0.460 61.867 62.300 0.045 0.000 0.856 254 V CB 1.853 33.793 31.823 0.194 0.000 1.001 254 V HN 0.650 nan 8.190 nan 0.000 0.424 255 D N 1.845 122.297 120.400 0.086 0.000 2.954 255 D HA 0.040 4.670 4.640 -0.017 0.000 0.266 255 D C 1.874 178.208 176.300 0.057 0.000 1.277 255 D CA 1.144 55.187 54.000 0.072 0.000 1.130 255 D CB 0.810 41.621 40.800 0.018 0.000 1.440 255 D HN 0.378 nan 8.370 nan 0.000 0.427 256 S N 0.907 116.630 115.700 0.038 0.000 2.354 256 S HA -0.155 4.305 4.470 -0.017 0.000 0.219 256 S C 1.286 175.897 174.600 0.018 0.000 1.035 256 S CA 1.593 59.803 58.200 0.017 0.000 1.037 256 S CB -0.549 62.651 63.200 0.000 0.000 0.956 256 S HN 0.318 nan 8.310 nan 0.000 0.428 257 D N 1.273 121.693 120.400 0.032 0.000 2.248 257 D HA -0.151 4.479 4.640 -0.017 0.000 0.189 257 D C 2.103 178.416 176.300 0.022 0.000 1.011 257 D CA 1.548 55.567 54.000 0.030 0.000 0.868 257 D CB -0.720 40.114 40.800 0.057 0.000 0.931 257 D HN 0.279 nan 8.370 nan 0.000 0.449 258 S N -0.338 115.385 115.700 0.039 0.000 2.368 258 S HA -0.127 4.333 4.470 -0.017 0.000 0.225 258 S C 1.924 176.523 174.600 -0.001 0.000 1.030 258 S CA 0.964 59.173 58.200 0.016 0.000 0.999 258 S CB 0.106 63.330 63.200 0.039 0.000 0.844 258 S HN 0.248 nan 8.310 nan 0.000 0.459 259 R N 0.626 121.127 120.500 0.002 0.000 2.061 259 R HA 0.031 4.361 4.340 -0.017 0.000 0.230 259 R C 2.569 178.862 176.300 -0.010 0.000 1.140 259 R CA 1.555 57.650 56.100 -0.010 0.000 0.940 259 R CB -0.441 29.853 30.300 -0.010 0.000 0.839 259 R HN 0.377 nan 8.270 nan 0.000 0.429 260 M N 0.385 119.981 119.600 -0.008 0.000 2.103 260 M HA -0.258 4.212 4.480 -0.017 0.000 0.255 260 M C 2.548 178.844 176.300 -0.006 0.000 1.074 260 M CA 2.126 57.422 55.300 -0.008 0.000 1.090 260 M CB -0.583 32.009 32.600 -0.013 0.000 1.325 260 M HN 0.312 nan 8.290 nan 0.000 0.403 261 A N -0.165 122.650 122.820 -0.009 0.000 1.930 261 A HA -0.175 4.135 4.320 -0.017 0.000 0.217 261 A C 2.171 179.745 177.584 -0.017 0.000 1.175 261 A CA 1.719 53.749 52.037 -0.011 0.000 0.627 261 A CB -0.662 18.327 19.000 -0.018 0.000 0.815 261 A HN 0.586 nan 8.150 nan 0.000 0.443 262 M N -0.423 119.164 119.600 -0.022 0.000 2.117 262 M HA -0.138 4.332 4.480 -0.017 0.000 0.262 262 M C 1.965 178.242 176.300 -0.037 0.000 1.065 262 M CA 2.269 57.553 55.300 -0.027 0.000 1.114 262 M CB -0.326 32.260 32.600 -0.023 0.000 1.361 262 M HN 0.377 nan 8.290 nan 0.000 0.408 263 T N 0.080 114.614 114.554 -0.033 0.000 2.821 263 T HA -0.041 4.299 4.350 -0.017 0.000 0.267 263 T C 1.672 176.344 174.700 -0.045 0.000 1.046 263 T CA 1.329 63.401 62.100 -0.047 0.000 1.139 263 T CB -0.913 67.940 68.868 -0.024 0.000 0.871 263 T HN 0.689 nan 8.240 nan 0.000 0.454 264 G N 1.385 110.181 108.800 -0.007 0.000 2.459 264 G HA2 -0.108 3.842 3.960 -0.017 0.000 0.217 264 G HA3 -0.108 3.842 3.960 -0.017 0.000 0.217 264 G C 1.833 176.731 174.900 -0.004 0.000 1.183 264 G CA 1.002 46.124 45.100 0.037 0.000 0.776 264 G HN 0.580 nan 8.290 nan 0.000 0.552 265 A N 0.779 123.577 122.820 -0.036 0.000 1.845 265 A HA 0.010 4.320 4.320 -0.017 0.000 0.215 265 A C 2.422 179.922 177.584 -0.141 0.000 1.195 265 A CA 1.472 53.469 52.037 -0.066 0.000 0.616 265 A CB -0.530 18.447 19.000 -0.039 0.000 0.832 265 A HN 0.354 nan 8.150 nan 0.000 0.443 266 I N -0.673 119.792 120.570 -0.176 0.000 2.113 266 I HA -0.374 3.786 4.170 -0.017 0.000 0.242 266 I C 2.841 178.603 176.117 -0.591 0.000 1.064 266 I CA 1.970 63.031 61.300 -0.397 0.000 1.320 266 I CB -0.296 37.451 38.000 -0.422 0.000 1.028 266 I HN 0.315 nan 8.210 nan 0.000 0.406 267 R N 0.186 120.461 120.500 -0.375 0.000 2.105 267 R HA -0.211 4.119 4.340 -0.017 0.000 0.239 267 R C 2.358 178.467 176.300 -0.318 0.000 1.135 267 R CA 1.346 57.310 56.100 -0.227 0.000 0.967 267 R CB -0.326 29.965 30.300 -0.014 0.000 0.861 267 R HN 0.357 nan 8.270 nan 0.000 0.442 268 K N 0.712 120.806 120.400 -0.509 0.000 1.991 268 K HA -0.149 4.161 4.320 -0.017 0.000 0.212 268 K C 1.963 178.277 176.600 -0.477 0.000 1.049 268 K CA 1.636 57.326 56.287 -0.995 0.000 0.932 268 K CB -0.179 32.011 32.500 -0.516 0.000 0.717 268 K HN 0.012 nan 8.250 nan 0.000 0.441 269 V N 1.275 121.077 119.914 -0.187 0.000 2.490 269 V HA -0.218 3.891 4.120 -0.017 0.000 0.250 269 V C 2.175 178.399 176.094 0.215 0.000 1.061 269 V CA 1.454 63.783 62.300 0.049 0.000 1.064 269 V CB -0.548 31.314 31.823 0.064 0.000 0.670 269 V HN 0.271 nan 8.190 nan 0.000 0.461 270 F N -0.564 119.311 119.950 -0.125 0.000 2.186 270 F HA -0.089 4.428 4.527 -0.017 0.000 0.299 270 F C 2.255 178.015 175.800 -0.067 0.000 1.090 270 F CA 0.996 58.929 58.000 -0.111 0.000 1.307 270 F CB -0.903 38.001 39.000 -0.160 0.000 1.019 270 F HN -0.010 nan 8.300 nan 0.000 0.489 271 V N -0.379 119.582 119.914 0.078 0.000 2.302 271 V HA -0.191 3.918 4.120 -0.017 0.000 0.243 271 V C 2.063 178.157 176.094 0.000 0.000 1.036 271 V CA 1.564 63.889 62.300 0.041 0.000 1.020 271 V CB -0.428 31.444 31.823 0.082 0.000 0.657 271 V HN 0.193 nan 8.190 nan 0.000 0.453 272 E N -0.712 119.457 120.200 -0.053 0.000 2.338 272 E HA -0.119 4.221 4.350 -0.017 0.000 0.197 272 E C -0.210 176.116 176.600 -0.458 0.000 1.007 272 E CA 0.744 57.035 56.400 -0.182 0.000 0.849 272 E CB 0.057 29.672 29.700 -0.142 0.000 0.774 272 E HN 0.779 nan 8.360 nan 0.000 0.506 273 H N -2.288 116.790 119.070 0.013 0.000 2.733 273 H HA 0.141 4.687 4.556 -0.017 0.000 0.230 273 H C -2.386 172.951 175.328 0.015 0.000 1.402 273 H CA -1.460 54.598 56.048 0.017 0.000 1.464 273 H CB 0.382 30.156 29.762 0.018 0.000 1.877 273 H HN 0.005 nan 8.280 nan 0.000 0.593 274 P HA -0.125 nan 4.420 nan 0.000 0.239 274 P C 1.374 178.684 177.300 0.017 0.000 1.184 274 P CA 0.758 63.860 63.100 0.003 0.000 0.760 274 P CB 0.470 32.155 31.700 -0.025 0.000 0.884 275 E N 0.123 120.359 120.200 0.060 0.000 2.442 275 E HA -0.036 4.304 4.350 -0.017 0.000 0.195 275 E C 0.177 176.806 176.600 0.047 0.000 1.030 275 E CA 0.500 56.940 56.400 0.066 0.000 0.869 275 E CB -0.148 29.583 29.700 0.052 0.000 0.857 275 E HN 0.193 nan 8.360 nan 0.000 0.505 276 K N 0.353 120.777 120.400 0.040 0.000 2.218 276 K HA 0.227 4.537 4.320 -0.017 0.000 0.276 276 K C -0.050 176.621 176.600 0.119 0.000 1.022 276 K CA -0.219 56.055 56.287 -0.022 0.000 0.946 276 K CB 0.509 33.025 32.500 0.025 0.000 1.000 276 K HN 0.125 nan 8.250 nan 0.000 0.468 277 F N -1.540 118.487 119.950 0.128 0.000 2.975 277 F HA 0.195 4.712 4.527 -0.017 0.000 0.366 277 F C -0.085 175.828 175.800 0.188 0.000 1.071 277 F CA -0.952 57.147 58.000 0.165 0.000 1.102 277 F CB -0.206 38.830 39.000 0.060 0.000 1.176 277 F HN 0.312 nan 8.300 nan 0.000 0.545 278 D N 4.806 125.256 120.400 0.082 0.000 2.363 278 D HA 0.167 4.797 4.640 -0.017 0.000 0.263 278 D C -1.656 174.604 176.300 -0.068 0.000 1.258 278 D CA -2.049 51.988 54.000 0.061 0.000 0.907 278 D CB 1.402 42.146 40.800 -0.094 0.000 1.107 278 D HN -0.033 nan 8.370 nan 0.000 0.495 279 P HA -0.164 nan 4.420 nan 0.000 0.217 279 P C 1.152 177.992 177.300 -0.766 0.000 1.148 279 P CA 1.154 63.822 63.100 -0.720 0.000 0.828 279 P CB 0.139 31.694 31.700 -0.240 0.000 0.783 280 R N -0.484 119.812 120.500 -0.341 0.000 2.170 280 R HA -0.159 4.171 4.340 -0.017 0.000 0.242 280 R C 1.560 177.706 176.300 -0.258 0.000 1.145 280 R CA 1.408 57.359 56.100 -0.249 0.000 0.984 280 R CB -0.729 29.488 30.300 -0.137 0.000 0.869 280 R HN 0.260 nan 8.270 nan 0.000 0.455 281 D N -0.815 119.424 120.400 -0.268 0.000 2.312 281 D HA -0.117 4.513 4.640 -0.017 0.000 0.211 281 D C 1.187 177.469 176.300 -0.031 0.000 0.964 281 D CA 1.114 55.039 54.000 -0.124 0.000 0.877 281 D CB 0.193 40.974 40.800 -0.032 0.000 0.924 281 D HN 0.512 nan 8.370 nan 0.000 0.515 282 Y N -2.532 117.765 120.300 -0.005 0.000 2.652 282 Y HA 0.225 4.765 4.550 -0.018 0.000 0.275 282 Y C 1.796 177.655 175.900 -0.068 0.000 1.133 282 Y CA -0.452 57.616 58.100 -0.052 0.000 1.246 282 Y CB -0.395 38.007 38.460 -0.096 0.000 1.334 282 Y HN -0.276 nan 8.280 nan 0.000 0.493 283 L N 2.047 123.116 121.223 -0.257 0.000 2.046 283 L HA -0.013 4.317 4.340 -0.017 0.000 0.208 283 L C 2.556 179.375 176.870 -0.085 0.000 1.077 283 L CA 1.926 56.696 54.840 -0.117 0.000 0.747 283 L CB -1.531 40.436 42.059 -0.153 0.000 0.896 283 L HN 0.554 nan 8.230 nan 0.000 0.432 284 G N -0.012 108.721 108.800 -0.110 0.000 2.469 284 G HA2 -0.235 3.715 3.960 -0.017 0.000 0.219 284 G HA3 -0.235 3.715 3.960 -0.017 0.000 0.219 284 G C -0.683 174.185 174.900 -0.053 0.000 1.150 284 G CA 0.883 45.937 45.100 -0.076 0.000 0.763 284 G HN 0.361 nan 8.290 nan 0.000 0.561 285 P HA 0.070 nan 4.420 nan 0.000 0.219 285 P C 2.110 179.393 177.300 -0.028 0.000 1.154 285 P CA 1.398 64.480 63.100 -0.031 0.000 0.826 285 P CB -0.393 31.294 31.700 -0.021 0.000 0.795 286 G N 0.057 108.844 108.800 -0.021 0.000 2.479 286 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.220 286 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.220 286 G C 1.762 176.644 174.900 -0.030 0.000 1.115 286 G CA 0.487 45.574 45.100 -0.022 0.000 0.757 286 G HN 0.228 nan 8.290 nan 0.000 0.560 287 R N 0.182 120.662 120.500 -0.035 0.000 2.055 287 R HA -0.022 4.308 4.340 -0.017 0.000 0.226 287 R C 1.903 178.175 176.300 -0.047 0.000 1.135 287 R CA 1.239 57.315 56.100 -0.041 0.000 0.959 287 R CB -0.199 30.077 30.300 -0.039 0.000 0.854 287 R HN 0.148 nan 8.270 nan 0.000 0.431 288 D N 0.588 120.962 120.400 -0.042 0.000 2.218 288 D HA -0.127 4.503 4.640 -0.017 0.000 0.204 288 D C 1.619 177.893 176.300 -0.044 0.000 0.976 288 D CA 1.257 55.231 54.000 -0.043 0.000 0.853 288 D CB -0.011 40.767 40.800 -0.036 0.000 0.939 288 D HN 0.398 nan 8.370 nan 0.000 0.481 289 A N 1.137 123.934 122.820 -0.038 0.000 1.855 289 A HA -0.123 4.186 4.320 -0.017 0.000 0.215 289 A C 2.364 179.917 177.584 -0.051 0.000 1.191 289 A CA 0.639 52.654 52.037 -0.036 0.000 0.613 289 A CB -0.718 18.267 19.000 -0.025 0.000 0.829 289 A HN 0.134 nan 8.150 nan 0.000 0.442 290 I N -0.274 120.261 120.570 -0.058 0.000 2.113 290 I HA -0.358 3.802 4.170 -0.017 0.000 0.242 290 I C 2.647 178.698 176.117 -0.109 0.000 1.057 290 I CA 2.140 63.392 61.300 -0.080 0.000 1.314 290 I CB -0.745 37.204 38.000 -0.086 0.000 1.022 290 I HN 0.293 nan 8.210 nan 0.000 0.408 291 T N -0.031 114.459 114.554 -0.106 0.000 2.720 291 T HA -0.162 4.178 4.350 -0.017 0.000 0.268 291 T C 1.774 176.415 174.700 -0.097 0.000 1.037 291 T CA 1.273 63.303 62.100 -0.115 0.000 1.144 291 T CB -0.153 68.659 68.868 -0.094 0.000 0.864 291 T HN 0.291 nan 8.240 nan 0.000 0.444 292 E N 1.221 121.377 120.200 -0.073 0.000 2.015 292 E HA -0.069 4.271 4.350 -0.017 0.000 0.191 292 E C 2.188 178.750 176.600 -0.065 0.000 0.991 292 E CA 0.731 57.095 56.400 -0.060 0.000 0.802 292 E CB -0.733 28.941 29.700 -0.042 0.000 0.759 292 E HN 0.338 nan 8.360 nan 0.000 0.447 293 M N 0.721 120.285 119.600 -0.060 0.000 2.108 293 M HA -0.187 4.283 4.480 -0.017 0.000 0.257 293 M C 1.895 178.146 176.300 -0.082 0.000 1.071 293 M CA 1.430 56.695 55.300 -0.058 0.000 1.093 293 M CB -0.534 32.041 32.600 -0.043 0.000 1.345 293 M HN 0.092 nan 8.290 nan 0.000 0.403 294 L N 0.754 121.910 121.223 -0.110 0.000 2.079 294 L HA -0.155 4.175 4.340 -0.017 0.000 0.210 294 L C 2.467 179.255 176.870 -0.136 0.000 1.081 294 L CA 1.591 56.344 54.840 -0.145 0.000 0.752 294 L CB -1.137 40.774 42.059 -0.246 0.000 0.896 294 L HN 0.367 nan 8.230 nan 0.000 0.433 295 I N 0.276 120.777 120.570 -0.114 0.000 2.142 295 I HA -0.215 3.945 4.170 -0.017 0.000 0.240 295 I C -0.278 175.779 176.117 -0.101 0.000 1.078 295 I CA 1.314 62.555 61.300 -0.098 0.000 1.343 295 I CB -1.363 36.591 38.000 -0.077 0.000 1.046 295 I HN 0.236 nan 8.210 nan 0.000 0.405 296 P HA -0.206 nan 4.420 nan 0.000 0.217 296 P C 1.443 178.644 177.300 -0.166 0.000 1.150 296 P CA 1.575 64.616 63.100 -0.098 0.000 0.832 296 P CB -0.110 31.546 31.700 -0.074 0.000 0.787 297 K N 0.468 120.732 120.400 -0.228 0.000 1.969 297 K HA -0.161 4.149 4.320 -0.017 0.000 0.216 297 K C 2.245 178.430 176.600 -0.692 0.000 1.048 297 K CA 1.722 57.734 56.287 -0.458 0.000 0.948 297 K CB -0.854 31.418 32.500 -0.380 0.000 0.726 297 K HN -0.058 nan 8.250 nan 0.000 0.442 298 I N 1.349 121.667 120.570 -0.420 0.000 2.091 298 I HA -0.411 3.749 4.170 -0.017 0.000 0.240 298 I C 2.682 178.745 176.117 -0.089 0.000 1.046 298 I CA 1.851 63.039 61.300 -0.187 0.000 1.306 298 I CB -0.373 37.614 38.000 -0.020 0.000 1.018 298 I HN 0.340 nan 8.210 nan 0.000 0.404 299 K N 0.471 120.820 120.400 -0.086 0.000 2.034 299 K HA -0.271 4.039 4.320 -0.017 0.000 0.214 299 K C 2.102 178.709 176.600 0.011 0.000 1.051 299 K CA 1.980 58.251 56.287 -0.027 0.000 0.931 299 K CB -0.267 32.208 32.500 -0.043 0.000 0.715 299 K HN 0.416 nan 8.250 nan 0.000 0.446 300 A N 0.048 122.853 122.820 -0.025 0.000 2.067 300 A HA -0.097 4.213 4.320 -0.017 0.000 0.219 300 A C 1.679 179.407 177.584 0.240 0.000 1.158 300 A CA 0.926 53.002 52.037 0.064 0.000 0.661 300 A CB -0.474 18.546 19.000 0.034 0.000 0.801 300 A HN 0.257 nan 8.150 nan 0.000 0.452 301 F N -0.222 119.770 119.950 0.070 0.000 2.502 301 F HA 0.176 4.693 4.527 -0.017 0.000 0.298 301 F C 2.028 177.892 175.800 0.108 0.000 1.111 301 F CA 0.308 58.360 58.000 0.088 0.000 1.445 301 F CB -1.085 37.973 39.000 0.097 0.000 1.081 301 F HN 0.392 nan 8.300 nan 0.000 0.558 302 G N 0.092 109.043 108.800 0.251 0.000 2.225 302 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.264 302 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.264 302 G C 1.048 175.943 174.900 -0.008 0.000 1.060 302 G CA 0.675 45.862 45.100 0.144 0.000 0.833 302 G HN 0.511 nan 8.290 nan 0.000 0.498 303 S N -1.607 114.096 115.700 0.006 0.000 2.524 303 S HA 0.673 5.133 4.470 -0.017 0.000 0.215 303 S C 1.446 176.024 174.600 -0.037 0.000 0.986 303 S CA 1.198 59.247 58.200 -0.252 0.000 0.911 303 S CB 0.551 63.783 63.200 0.053 0.000 0.805 303 S HN 1.925 nan 8.310 nan 0.000 0.501 304 A N 0.888 123.730 122.820 0.036 0.000 2.520 304 A HA 0.521 4.831 4.320 -0.017 0.000 0.235 304 A C 1.611 179.165 177.584 -0.050 0.000 1.065 304 A CA 0.373 52.414 52.037 0.007 0.000 0.764 304 A CB -1.032 17.961 19.000 -0.011 0.000 1.002 304 A HN 1.568 nan 8.150 nan 0.000 0.502 305 G N 0.230 108.964 108.800 -0.110 0.000 2.267 305 G HA2 -0.285 3.665 3.960 -0.017 0.000 0.257 305 G HA3 -0.285 3.665 3.960 -0.017 0.000 0.257 305 G C 0.807 175.530 174.900 -0.295 0.000 0.998 305 G CA 0.810 45.779 45.100 -0.219 0.000 0.620 305 G HN 0.966 nan 8.290 nan 0.000 0.529 306 H N 0.375 119.339 119.070 -0.178 0.000 2.548 306 H HA 0.331 4.877 4.556 -0.017 0.000 0.268 306 H C 2.841 178.095 175.328 -0.123 0.000 0.975 306 H CA 1.081 57.028 56.048 -0.169 0.000 1.195 306 H CB -0.038 29.538 29.762 -0.310 0.000 1.397 306 H HN 0.615 nan 8.280 nan 0.000 0.572 307 A N 1.001 123.795 122.820 -0.044 0.000 1.997 307 A HA -0.152 4.158 4.320 -0.017 0.000 0.221 307 A C 2.384 179.817 177.584 -0.253 0.000 1.172 307 A CA 1.795 53.769 52.037 -0.105 0.000 0.645 307 A CB -0.728 18.229 19.000 -0.072 0.000 0.813 307 A HN 0.422 nan 8.150 nan 0.000 0.454 308 G N -1.450 107.229 108.800 -0.202 0.000 3.936 308 G HA2 0.343 4.293 3.960 -0.017 0.000 0.296 308 G HA3 0.343 4.293 3.960 -0.017 0.000 0.296 308 G C 0.027 174.826 174.900 -0.168 0.000 1.121 308 G CA 0.359 45.335 45.100 -0.205 0.000 0.899 308 G HN 0.278 nan 8.290 nan 0.000 0.542 309 D N 0.265 120.563 120.400 -0.171 0.000 2.310 309 D HA 0.048 4.678 4.640 -0.017 0.000 0.212 309 D C 0.305 176.737 176.300 0.220 0.000 0.965 309 D CA 0.859 54.914 54.000 0.092 0.000 0.879 309 D CB 0.009 41.038 40.800 0.382 0.000 0.921 309 D HN 0.664 nan 8.370 nan 0.000 0.510 310 Y N -2.319 118.034 120.300 0.088 0.000 2.571 310 Y HA 0.564 5.103 4.550 -0.017 0.000 0.341 310 Y C -0.315 175.633 175.900 0.080 0.000 1.076 310 Y CA -1.865 56.291 58.100 0.093 0.000 1.029 310 Y CB 0.901 39.431 38.460 0.116 0.000 1.308 310 Y HN -0.484 nan 8.280 nan 0.000 0.461 311 K N 1.669 122.221 120.400 0.253 0.000 2.349 311 K HA 0.403 4.713 4.320 -0.017 0.000 0.289 311 K C -1.177 175.571 176.600 0.247 0.000 1.064 311 K CA -0.249 56.145 56.287 0.179 0.000 0.947 311 K CB 0.506 33.084 32.500 0.131 0.000 1.007 311 K HN 0.660 nan 8.250 nan 0.000 0.478 312 V N 5.725 125.767 119.914 0.214 0.000 2.427 312 V HA 0.106 4.216 4.120 -0.017 0.000 0.268 312 V C 0.148 176.344 176.094 0.170 0.000 1.046 312 V CA -0.848 61.603 62.300 0.252 0.000 0.970 312 V CB 1.053 32.993 31.823 0.195 0.000 1.001 312 V HN 0.450 nan 8.190 nan 0.000 0.476 313 V N 5.925 125.949 119.914 0.184 0.000 2.572 313 V HA 0.178 4.288 4.120 -0.017 0.000 0.291 313 V C 0.910 177.013 176.094 0.015 0.000 1.039 313 V CA 0.075 62.417 62.300 0.071 0.000 1.055 313 V CB 1.553 33.395 31.823 0.033 0.000 0.969 313 V HN 1.111 nan 8.190 nan 0.000 0.482 314 S N 5.277 120.955 115.700 -0.036 0.000 2.634 314 S HA 0.393 4.853 4.470 -0.017 0.000 0.261 314 S C 1.076 175.620 174.600 -0.094 0.000 1.271 314 S CA -0.683 57.498 58.200 -0.031 0.000 0.985 314 S CB 0.668 63.855 63.200 -0.023 0.000 0.968 314 S HN 0.462 nan 8.310 nan 0.000 0.568 315 L N -0.014 121.186 121.223 -0.039 0.000 2.046 315 L HA -0.096 4.234 4.340 -0.017 0.000 0.208 315 L C 2.921 179.742 176.870 -0.082 0.000 1.077 315 L CA 1.887 56.704 54.840 -0.038 0.000 0.747 315 L CB -0.709 41.366 42.059 0.027 0.000 0.896 315 L HN 0.807 nan 8.230 nan 0.000 0.432 316 E N 0.694 120.851 120.200 -0.071 0.000 2.110 316 E HA -0.222 4.118 4.350 -0.017 0.000 0.193 316 E C 1.977 178.497 176.600 -0.133 0.000 0.988 316 E CA 1.363 57.718 56.400 -0.075 0.000 0.804 316 E CB 0.036 29.706 29.700 -0.049 0.000 0.745 316 E HN 0.435 nan 8.360 nan 0.000 0.458 317 E N -0.494 119.596 120.200 -0.182 0.000 2.208 317 E HA -0.054 4.286 4.350 -0.017 0.000 0.193 317 E C 1.844 178.114 176.600 -0.549 0.000 0.988 317 E CA 0.624 56.861 56.400 -0.272 0.000 0.828 317 E CB -0.043 29.523 29.700 -0.223 0.000 0.763 317 E HN 0.362 nan 8.360 nan 0.000 0.478 318 A N 1.426 123.876 122.820 -0.618 0.000 2.066 318 A HA -0.155 4.154 4.320 -0.017 0.000 0.218 318 A C 1.853 179.125 177.584 -0.521 0.000 1.157 318 A CA 0.953 52.369 52.037 -1.036 0.000 0.670 318 A CB -0.144 18.513 19.000 -0.572 0.000 0.804 318 A HN 0.025 nan 8.150 nan 0.000 0.453 319 K N -0.027 120.246 120.400 -0.211 0.000 2.063 319 K HA -0.122 4.188 4.320 -0.017 0.000 0.208 319 K C 2.298 178.875 176.600 -0.038 0.000 1.048 319 K CA 1.168 57.458 56.287 0.005 0.000 0.928 319 K CB -0.358 32.135 32.500 -0.012 0.000 0.713 319 K HN 0.451 nan 8.250 nan 0.000 0.442 320 A N 1.297 124.009 122.820 -0.181 0.000 1.873 320 A HA -0.215 4.094 4.320 -0.017 0.000 0.218 320 A C 1.674 179.227 177.584 -0.052 0.000 1.193 320 A CA 1.735 53.703 52.037 -0.115 0.000 0.629 320 A CB -1.038 17.878 19.000 -0.140 0.000 0.826 320 A HN 0.411 nan 8.150 nan 0.000 0.447 321 W N -0.973 120.175 121.300 -0.253 0.000 2.277 321 W HA -0.205 4.445 4.660 -0.018 0.000 0.327 321 W C 1.026 177.245 176.519 -0.500 0.000 1.284 321 W CA 0.956 58.019 57.345 -0.470 0.000 1.277 321 W CB -1.758 27.229 29.460 -0.788 0.000 1.141 321 W HN 0.372 nan 8.180 nan 0.000 0.482 322 Y N 0.000 120.388 120.300 0.147 0.000 2.660 322 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 322 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 322 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 322 Y HN 0.000 nan 8.280 nan 0.000 0.758