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 2czl_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALRLGFSPXP NDTFIFYALV HGRVESPVPL EPVLEDVETL NRWALEGRLP DATA SEQUENCE LTKLSYAAYA QVRDRYVALR SGGALGRGVG PLVVARGPLQ ALEGLRVAVP DATA SEQUENCE GRHTTAYFLL SLYAQGFVPV EVRYDRILPM VAQGEVEAGL IIHESRFTYP DATA SEQUENCE RYGLVQVVDL GAWWEERTGL PLPLGAILAR RDLGEGLIRA LDEAVRRSVA DATA SEQUENCE YALAHPEEAL DYMRAHAQEL SDEVIWAHVH TYVNAFSLDV GEEGERAVAR DATA SEQUENCE LFAEAEARGL AAPSPRPLFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.568 177.584 -0.026 0.000 1.274 3 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 3 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 4 L N 1.594 122.803 121.223 -0.022 0.000 2.317 4 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 4 L C 0.524 177.381 176.870 -0.022 0.000 1.024 4 L CA -0.144 54.685 54.840 -0.018 0.000 0.810 4 L CB 1.340 43.395 42.059 -0.007 0.000 1.240 4 L HN 0.763 nan 8.230 nan 0.000 0.427 5 R N 3.613 124.098 120.500 -0.025 0.000 2.442 5 R HA 0.433 4.773 4.340 -0.000 0.000 0.291 5 R C -1.002 175.288 176.300 -0.017 0.000 1.069 5 R CA -0.507 55.575 56.100 -0.030 0.000 1.022 5 R CB 0.546 30.823 30.300 -0.038 0.000 0.976 5 R HN 0.376 nan 8.270 nan 0.000 0.443 6 L N 1.741 122.941 121.223 -0.038 0.000 2.372 6 L HA 0.498 4.837 4.340 -0.000 0.000 0.273 6 L C -0.418 176.405 176.870 -0.077 0.000 0.989 6 L CA -0.075 54.738 54.840 -0.045 0.000 0.841 6 L CB 1.805 43.822 42.059 -0.070 0.000 1.225 6 L HN 0.650 nan 8.230 nan 0.000 0.414 7 G N 4.336 113.121 108.800 -0.025 0.000 2.348 7 G HA2 0.618 4.578 3.960 -0.000 0.000 0.312 7 G HA3 0.618 4.578 3.960 -0.000 0.000 0.312 7 G C -1.110 173.801 174.900 0.019 0.000 1.126 7 G CA -0.329 44.734 45.100 -0.060 0.000 0.865 7 G HN 0.766 nan 8.290 nan 0.000 0.474 8 F N -0.006 119.867 119.950 -0.127 0.000 2.779 8 F HA 0.746 5.273 4.527 -0.000 0.000 0.316 8 F C -0.045 175.710 175.800 -0.075 0.000 1.164 8 F CA -1.406 56.548 58.000 -0.076 0.000 0.924 8 F CB 0.992 39.974 39.000 -0.030 0.000 1.348 8 F HN 0.625 nan 8.300 nan 0.000 0.467 9 S N 1.269 117.103 115.700 0.223 0.000 2.632 9 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 9 S C -2.654 171.980 174.600 0.057 0.000 1.260 9 S CA -1.102 57.114 58.200 0.028 0.000 1.010 9 S CB 1.403 64.573 63.200 -0.049 0.000 0.965 9 S HN 0.695 nan 8.310 nan 0.000 0.534 13 N N 0.667 119.495 118.700 0.213 0.000 2.142 13 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 13 N C 0.860 176.484 175.510 0.191 0.000 1.023 13 N CA 1.695 54.893 53.050 0.247 0.000 0.852 13 N CB -0.580 38.065 38.487 0.264 0.000 0.998 13 N HN 0.185 nan 8.380 nan 0.000 0.424 14 D N 0.678 121.170 120.400 0.153 0.000 2.123 14 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 14 D C 2.045 178.418 176.300 0.121 0.000 0.976 14 D CA 2.110 56.193 54.000 0.139 0.000 0.831 14 D CB -0.531 40.437 40.800 0.281 0.000 0.974 14 D HN 0.572 nan 8.370 nan 0.000 0.469 15 T N -1.326 113.354 114.554 0.210 0.000 2.867 15 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 15 T C 2.002 176.958 174.700 0.426 0.000 1.057 15 T CA 0.500 62.781 62.100 0.302 0.000 1.136 15 T CB -0.702 68.197 68.868 0.052 0.000 0.874 15 T HN 0.099 nan 8.240 nan 0.000 0.466 16 F N 1.686 121.729 119.950 0.154 0.000 2.084 16 F HA 0.137 4.664 4.527 -0.000 0.000 0.296 16 F C 2.077 177.950 175.800 0.123 0.000 1.111 16 F CA 0.964 59.055 58.000 0.152 0.000 1.224 16 F CB -0.268 38.788 39.000 0.092 0.000 0.991 16 F HN 0.040 nan 8.300 nan 0.000 0.471 17 I N -0.753 119.929 120.570 0.186 0.000 2.208 17 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 17 I C 1.634 177.521 176.117 -0.383 0.000 1.097 17 I CA 1.371 62.571 61.300 -0.165 0.000 1.363 17 I CB -0.371 37.404 38.000 -0.376 0.000 1.051 17 I HN 0.092 nan 8.210 nan 0.000 0.413 18 F N -1.308 118.579 119.950 -0.104 0.000 2.776 18 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 18 F C 1.988 177.773 175.800 -0.025 0.000 1.116 18 F CA -0.202 57.691 58.000 -0.178 0.000 1.375 18 F CB -0.846 37.779 39.000 -0.624 0.000 1.109 18 F HN 0.019 nan 8.300 nan 0.000 0.585 19 Y N 1.592 121.988 120.300 0.161 0.000 2.030 19 Y HA -0.391 4.159 4.550 -0.000 0.000 0.272 19 Y C 2.382 178.299 175.900 0.029 0.000 1.185 19 Y CA 1.903 60.053 58.100 0.084 0.000 1.120 19 Y CB -0.766 37.705 38.460 0.018 0.000 0.955 19 Y HN -0.000 nan 8.280 nan 0.000 0.495 20 A N 0.477 123.109 122.820 -0.313 0.000 1.877 20 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 20 A C 2.477 179.837 177.584 -0.372 0.000 1.186 20 A CA 1.804 53.531 52.037 -0.517 0.000 0.620 20 A CB -1.228 17.553 19.000 -0.365 0.000 0.822 20 A HN 0.621 nan 8.150 nan 0.000 0.443 21 L N -0.507 120.617 121.223 -0.165 0.000 2.017 21 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 21 L C 2.500 179.291 176.870 -0.131 0.000 1.073 21 L CA 1.382 56.171 54.840 -0.085 0.000 0.745 21 L CB -0.328 41.774 42.059 0.072 0.000 0.894 21 L HN 0.274 nan 8.230 nan 0.000 0.432 22 V N -1.123 118.706 119.914 -0.142 0.000 2.759 22 V HA -0.253 3.867 4.120 -0.000 0.000 0.256 22 V C 1.346 177.121 176.094 -0.532 0.000 1.080 22 V CA 1.457 63.599 62.300 -0.264 0.000 1.101 22 V CB -0.784 30.913 31.823 -0.210 0.000 0.698 22 V HN 0.503 nan 8.190 nan 0.000 0.477 23 H N -0.576 118.208 119.070 -0.477 0.000 2.542 23 H HA 0.435 4.991 4.556 -0.000 0.000 0.283 23 H C 1.628 176.751 175.328 -0.342 0.000 1.059 23 H CA 0.324 56.101 56.048 -0.452 0.000 1.162 23 H CB 0.214 29.558 29.762 -0.696 0.000 1.539 23 H HN 0.351 nan 8.280 nan 0.000 0.543 24 G N 1.330 109.993 108.800 -0.228 0.000 2.179 24 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.257 24 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.257 24 G C 1.378 176.148 174.900 -0.217 0.000 1.010 24 G CA 0.370 45.362 45.100 -0.181 0.000 0.736 24 G HN 0.304 nan 8.290 nan 0.000 0.513 25 R N -0.780 119.507 120.500 -0.355 0.000 2.275 25 R HA 0.248 4.588 4.340 -0.000 0.000 0.199 25 R C 1.284 177.309 176.300 -0.457 0.000 0.989 25 R CA 1.338 57.135 56.100 -0.506 0.000 1.016 25 R CB -0.215 29.517 30.300 -0.947 0.000 0.918 25 R HN 1.104 nan 8.270 nan 0.000 0.473 26 V N -2.311 117.422 119.914 -0.302 0.000 3.040 26 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 26 V C -0.347 175.693 176.094 -0.090 0.000 1.115 26 V CA -1.360 60.854 62.300 -0.144 0.000 0.998 26 V CB 2.742 34.514 31.823 -0.086 0.000 1.042 26 V HN -0.028 nan 8.190 nan 0.000 0.433 27 E N 1.426 121.601 120.200 -0.042 0.000 2.373 27 E HA 0.493 4.843 4.350 -0.000 0.000 0.267 27 E C -0.385 176.203 176.600 -0.020 0.000 1.032 27 E CA -0.066 56.316 56.400 -0.029 0.000 0.889 27 E CB 1.409 31.102 29.700 -0.011 0.000 0.984 27 E HN 0.790 nan 8.360 nan 0.000 0.425 28 S N 1.687 117.375 115.700 -0.020 0.000 2.526 28 S HA 0.327 4.797 4.470 -0.000 0.000 0.293 28 S C -1.825 172.773 174.600 -0.003 0.000 1.092 28 S CA -1.563 56.633 58.200 -0.007 0.000 0.980 28 S CB 1.170 64.362 63.200 -0.013 0.000 1.048 28 S HN 0.383 nan 8.310 nan 0.000 0.483 29 P HA 0.066 nan 4.420 nan 0.000 0.223 29 P C 0.194 177.494 177.300 0.000 0.000 1.151 29 P CA 0.730 63.834 63.100 0.005 0.000 0.787 29 P CB -0.166 31.542 31.700 0.013 0.000 0.788 30 V N -4.795 115.118 119.914 -0.002 0.000 3.147 30 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 30 V C -3.175 172.910 176.094 -0.014 0.000 1.209 30 V CA -2.800 59.496 62.300 -0.008 0.000 1.023 30 V CB 1.772 33.592 31.823 -0.004 0.000 1.059 30 V HN -0.253 nan 8.190 nan 0.000 0.435 31 P HA 0.506 nan 4.420 nan 0.000 0.274 31 P C -1.136 176.147 177.300 -0.029 0.000 1.231 31 P CA -0.213 62.868 63.100 -0.032 0.000 0.790 31 P CB 1.181 32.859 31.700 -0.035 0.000 0.951 32 L N 1.072 122.273 121.223 -0.037 0.000 2.362 32 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 32 L C 0.578 177.423 176.870 -0.042 0.000 1.002 32 L CA -0.615 54.206 54.840 -0.031 0.000 0.818 32 L CB 2.164 44.211 42.059 -0.019 0.000 1.298 32 L HN 0.375 nan 8.230 nan 0.000 0.420 33 E N 4.894 125.070 120.200 -0.040 0.000 2.101 33 E HA 0.327 4.677 4.350 -0.000 0.000 0.260 33 E C -2.485 174.077 176.600 -0.063 0.000 0.897 33 E CA -1.939 54.431 56.400 -0.049 0.000 0.744 33 E CB 1.397 31.070 29.700 -0.046 0.000 1.140 33 E HN 0.233 nan 8.360 nan 0.000 0.419 34 P HA 0.008 nan 4.420 nan 0.000 0.271 34 P C -0.587 176.569 177.300 -0.240 0.000 1.216 34 P CA -0.202 62.795 63.100 -0.173 0.000 0.776 34 P CB 1.180 32.813 31.700 -0.110 0.000 0.881 35 V N 4.750 124.463 119.914 -0.336 0.000 2.380 35 V HA 0.190 4.310 4.120 -0.000 0.000 0.286 35 V C 0.116 175.986 176.094 -0.373 0.000 1.015 35 V CA -0.594 61.579 62.300 -0.211 0.000 0.834 35 V CB 1.170 32.986 31.823 -0.012 0.000 1.009 35 V HN 0.339 nan 8.190 nan 0.000 0.428 36 L N 5.585 126.579 121.223 -0.382 0.000 2.265 36 L HA 0.652 4.992 4.340 -0.000 0.000 0.288 36 L C 0.315 177.047 176.870 -0.230 0.000 1.058 36 L CA 0.543 55.130 54.840 -0.421 0.000 0.809 36 L CB 0.765 42.554 42.059 -0.449 0.000 1.179 36 L HN 0.572 nan 8.230 nan 0.000 0.429 37 E N 0.965 121.025 120.200 -0.234 0.000 2.449 37 E HA 0.224 4.573 4.350 -0.000 0.000 0.278 37 E C -1.403 175.088 176.600 -0.182 0.000 0.992 37 E CA -0.940 55.324 56.400 -0.228 0.000 0.807 37 E CB 1.782 31.235 29.700 -0.413 0.000 1.350 37 E HN 0.487 nan 8.360 nan 0.000 0.462 38 D N -0.366 119.942 120.400 -0.152 0.000 2.423 38 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 38 D C 1.075 177.310 176.300 -0.108 0.000 1.142 38 D CA 0.069 54.027 54.000 -0.070 0.000 0.884 38 D CB 0.997 41.779 40.800 -0.030 0.000 1.199 38 D HN 0.082 nan 8.370 nan 0.000 0.438 39 V N 2.202 122.101 119.914 -0.025 0.000 2.490 39 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 39 V C 2.111 178.159 176.094 -0.078 0.000 1.061 39 V CA 1.925 64.200 62.300 -0.041 0.000 1.064 39 V CB -0.806 31.027 31.823 0.018 0.000 0.670 39 V HN 0.660 nan 8.190 nan 0.000 0.461 40 E N 0.359 120.524 120.200 -0.058 0.000 2.208 40 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 40 E C 2.160 178.676 176.600 -0.141 0.000 0.988 40 E CA 1.520 57.889 56.400 -0.052 0.000 0.828 40 E CB -0.318 29.369 29.700 -0.021 0.000 0.763 40 E HN 0.566 nan 8.360 nan 0.000 0.478 41 T N 0.663 115.062 114.554 -0.259 0.000 2.708 41 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 41 T C 1.736 176.003 174.700 -0.722 0.000 1.037 41 T CA 1.274 63.057 62.100 -0.529 0.000 1.146 41 T CB -0.214 68.255 68.868 -0.665 0.000 0.865 41 T HN 0.147 nan 8.240 nan 0.000 0.435 42 L N 1.145 122.057 121.223 -0.519 0.000 2.083 42 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 42 L C 2.570 179.351 176.870 -0.147 0.000 1.083 42 L CA 0.945 55.592 54.840 -0.321 0.000 0.752 42 L CB -0.678 41.272 42.059 -0.182 0.000 0.899 42 L HN 0.207 nan 8.230 nan 0.000 0.433 43 N N 0.369 118.989 118.700 -0.133 0.000 2.084 43 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 43 N C 1.941 177.388 175.510 -0.105 0.000 1.030 43 N CA 1.273 54.267 53.050 -0.093 0.000 0.849 43 N CB -0.238 38.241 38.487 -0.014 0.000 1.012 43 N HN 0.299 nan 8.380 nan 0.000 0.423 44 R N -0.490 119.970 120.500 -0.068 0.000 2.081 44 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 44 R C 2.008 178.394 176.300 0.143 0.000 1.131 44 R CA 1.009 57.110 56.100 0.001 0.000 0.960 44 R CB -0.230 30.095 30.300 0.043 0.000 0.856 44 R HN 0.316 nan 8.270 nan 0.000 0.436 45 W N 0.599 121.876 121.300 -0.039 0.000 2.342 45 W HA -0.048 4.612 4.660 -0.000 0.000 0.297 45 W C 2.384 178.899 176.519 -0.006 0.000 1.213 45 W CA 0.788 58.120 57.345 -0.021 0.000 1.251 45 W CB -0.949 28.499 29.460 -0.021 0.000 1.136 45 W HN 0.177 nan 8.180 nan 0.000 0.526 46 A N -0.112 122.819 122.820 0.184 0.000 2.019 46 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 46 A C 2.080 179.753 177.584 0.149 0.000 1.164 46 A CA 1.303 53.407 52.037 0.111 0.000 0.644 46 A CB -0.960 17.949 19.000 -0.152 0.000 0.805 46 A HN 0.261 nan 8.150 nan 0.000 0.449 47 L N -0.854 120.400 121.223 0.051 0.000 2.265 47 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 47 L C 1.850 178.755 176.870 0.059 0.000 1.117 47 L CA 1.398 56.248 54.840 0.017 0.000 0.782 47 L CB -0.428 41.596 42.059 -0.057 0.000 0.914 47 L HN 0.481 nan 8.230 nan 0.000 0.441 48 E N -0.490 119.763 120.200 0.088 0.000 2.481 48 E HA 0.146 4.496 4.350 -0.000 0.000 0.198 48 E C 1.168 177.806 176.600 0.063 0.000 1.027 48 E CA 0.404 56.839 56.400 0.058 0.000 0.900 48 E CB 0.536 30.259 29.700 0.039 0.000 0.993 48 E HN 0.394 nan 8.360 nan 0.000 0.482 49 G N 2.683 111.575 108.800 0.153 0.000 2.249 49 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.273 49 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.273 49 G C 0.812 175.767 174.900 0.093 0.000 1.036 49 G CA 0.874 46.065 45.100 0.152 0.000 0.824 49 G HN 0.317 nan 8.290 nan 0.000 0.504 50 R N -0.917 119.637 120.500 0.090 0.000 2.070 50 R HA 0.108 4.448 4.340 -0.000 0.000 0.233 50 R C 1.230 177.517 176.300 -0.021 0.000 1.137 50 R CA 1.018 57.089 56.100 -0.049 0.000 0.945 50 R CB -0.127 30.026 30.300 -0.245 0.000 0.845 50 R HN 0.476 nan 8.270 nan 0.000 0.430 51 L N 1.487 122.774 121.223 0.107 0.000 2.343 51 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 51 L C -1.507 175.469 176.870 0.176 0.000 1.056 51 L CA -2.078 52.827 54.840 0.108 0.000 0.804 51 L CB 1.676 43.824 42.059 0.147 0.000 1.203 51 L HN 0.129 nan 8.230 nan 0.000 0.440 52 P HA -0.012 nan 4.420 nan 0.000 0.227 52 P C -0.218 177.176 177.300 0.157 0.000 1.161 52 P CA 0.640 63.792 63.100 0.086 0.000 0.788 52 P CB 0.708 32.422 31.700 0.023 0.000 0.822 53 L N -1.159 120.149 121.223 0.141 0.000 2.493 53 L HA 0.665 5.005 4.340 -0.000 0.000 0.265 53 L C -1.276 175.638 176.870 0.074 0.000 0.954 53 L CA -0.252 54.656 54.840 0.114 0.000 0.844 53 L CB 2.373 44.469 42.059 0.061 0.000 1.302 53 L HN -0.288 nan 8.230 nan 0.000 0.405 54 T N 3.586 118.158 114.554 0.031 0.000 3.047 54 T HA 0.306 4.655 4.350 -0.000 0.000 0.340 54 T C -1.583 173.096 174.700 -0.035 0.000 1.421 54 T CA -0.712 61.383 62.100 -0.008 0.000 1.090 54 T CB 1.108 69.952 68.868 -0.039 0.000 1.292 54 T HN 0.735 nan 8.240 nan 0.000 0.480 55 K N 3.527 123.950 120.400 0.038 0.000 2.295 55 K HA 0.567 4.886 4.320 -0.000 0.000 0.270 55 K C -1.289 175.276 176.600 -0.058 0.000 1.011 55 K CA -0.297 56.019 56.287 0.047 0.000 0.953 55 K CB 0.641 33.245 32.500 0.173 0.000 0.956 55 K HN 0.508 nan 8.250 nan 0.000 0.477 56 L N 1.430 122.584 121.223 -0.114 0.000 2.506 56 L HA 0.228 4.568 4.340 -0.000 0.000 0.257 56 L C -0.861 175.943 176.870 -0.110 0.000 0.964 56 L CA -0.203 54.557 54.840 -0.133 0.000 0.836 56 L CB 2.359 44.291 42.059 -0.212 0.000 1.384 56 L HN 0.647 nan 8.230 nan 0.000 0.410 57 S N 1.539 117.214 115.700 -0.041 0.000 2.560 57 S HA 0.061 4.531 4.470 -0.000 0.000 0.284 57 S C 0.714 175.354 174.600 0.066 0.000 1.327 57 S CA 0.045 58.259 58.200 0.024 0.000 1.055 57 S CB 0.230 63.466 63.200 0.061 0.000 0.868 57 S HN 0.530 nan 8.310 nan 0.000 0.506 58 Y N 2.056 122.429 120.300 0.121 0.000 2.207 58 Y HA -0.223 4.327 4.550 -0.000 0.000 0.287 58 Y C 2.430 178.487 175.900 0.263 0.000 1.156 58 Y CA 1.544 59.789 58.100 0.242 0.000 1.182 58 Y CB -0.621 37.956 38.460 0.195 0.000 0.979 58 Y HN 0.835 nan 8.280 nan 0.000 0.521 59 A N -0.364 122.611 122.820 0.259 0.000 1.933 59 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 59 A C 2.421 179.969 177.584 -0.060 0.000 1.175 59 A CA 1.700 53.746 52.037 0.015 0.000 0.628 59 A CB -1.159 17.829 19.000 -0.020 0.000 0.814 59 A HN 0.402 nan 8.150 nan 0.000 0.444 60 A N -1.511 121.325 122.820 0.027 0.000 1.969 60 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 60 A C 2.079 179.649 177.584 -0.023 0.000 1.169 60 A CA 1.538 53.558 52.037 -0.027 0.000 0.635 60 A CB -0.750 18.233 19.000 -0.029 0.000 0.810 60 A HN 0.708 nan 8.150 nan 0.000 0.445 61 Y N 1.120 121.368 120.300 -0.086 0.000 2.207 61 Y HA -0.144 4.406 4.550 -0.000 0.000 0.287 61 Y C 2.447 178.265 175.900 -0.136 0.000 1.156 61 Y CA 0.785 58.851 58.100 -0.056 0.000 1.182 61 Y CB -0.833 37.663 38.460 0.059 0.000 0.979 61 Y HN 0.302 nan 8.280 nan 0.000 0.521 62 A N -0.084 122.396 122.820 -0.567 0.000 2.125 62 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 62 A C 1.931 179.185 177.584 -0.549 0.000 1.156 62 A CA 1.521 52.899 52.037 -1.097 0.000 0.671 62 A CB -0.378 17.716 19.000 -1.511 0.000 0.794 62 A HN 0.556 nan 8.150 nan 0.000 0.459 63 Q N -0.887 118.724 119.800 -0.314 0.000 2.402 63 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 63 Q C 1.226 177.167 176.000 -0.097 0.000 0.919 63 Q CA 1.327 57.018 55.803 -0.186 0.000 0.923 63 Q CB 0.234 28.882 28.738 -0.149 0.000 1.048 63 Q HN 0.765 nan 8.270 nan 0.000 0.515 64 V N -3.251 116.640 119.914 -0.038 0.000 2.991 64 V HA 0.334 4.453 4.120 -0.000 0.000 0.355 64 V C 1.288 177.492 176.094 0.184 0.000 1.384 64 V CA -0.341 62.026 62.300 0.111 0.000 1.171 64 V CB 0.105 32.070 31.823 0.236 0.000 1.190 64 V HN -0.018 nan 8.190 nan 0.000 0.540 65 R N 0.269 120.781 120.500 0.020 0.000 2.152 65 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 65 R C 1.335 177.687 176.300 0.087 0.000 1.117 65 R CA 1.781 57.907 56.100 0.043 0.000 0.981 65 R CB -0.100 30.119 30.300 -0.136 0.000 0.870 65 R HN 0.527 nan 8.270 nan 0.000 0.451 66 D N -0.386 120.040 120.400 0.043 0.000 2.355 66 D HA -0.056 4.584 4.640 -0.000 0.000 0.218 66 D C 1.599 177.905 176.300 0.010 0.000 1.004 66 D CA 0.699 54.713 54.000 0.024 0.000 0.880 66 D CB 0.275 41.076 40.800 0.001 0.000 0.911 66 D HN 0.041 nan 8.370 nan 0.000 0.528 67 R N -1.042 119.475 120.500 0.028 0.000 2.221 67 R HA 0.107 4.447 4.340 -0.000 0.000 0.195 67 R C -0.301 175.842 176.300 -0.261 0.000 0.956 67 R CA 0.556 56.586 56.100 -0.118 0.000 1.064 67 R CB 0.366 30.603 30.300 -0.104 0.000 1.049 67 R HN -0.032 nan 8.270 nan 0.000 0.534 68 Y N -1.760 118.596 120.300 0.094 0.000 2.576 68 Y HA 0.578 5.128 4.550 -0.000 0.000 0.346 68 Y C -0.944 175.059 175.900 0.172 0.000 1.018 68 Y CA -1.088 57.071 58.100 0.098 0.000 1.050 68 Y CB 2.206 40.712 38.460 0.077 0.000 1.280 68 Y HN -0.314 nan 8.280 nan 0.000 0.474 69 V N 1.418 121.474 119.914 0.236 0.000 2.823 69 V HA 0.892 5.012 4.120 -0.000 0.000 0.312 69 V C -0.975 175.061 176.094 -0.097 0.000 1.072 69 V CA -0.805 61.582 62.300 0.144 0.000 0.937 69 V CB 1.672 33.568 31.823 0.122 0.000 1.013 69 V HN 0.910 nan 8.190 nan 0.000 0.430 70 A N 6.293 128.937 122.820 -0.293 0.000 2.331 70 A HA 0.716 5.036 4.320 -0.000 0.000 0.283 70 A C -0.271 177.350 177.584 0.061 0.000 1.142 70 A CA -0.534 51.292 52.037 -0.351 0.000 0.812 70 A CB 0.285 18.907 19.000 -0.631 0.000 1.074 70 A HN 0.902 nan 8.150 nan 0.000 0.497 71 L N 2.130 123.414 121.223 0.101 0.000 2.464 71 L HA 0.213 4.553 4.340 -0.000 0.000 0.264 71 L C 1.569 178.639 176.870 0.333 0.000 1.199 71 L CA -0.268 54.687 54.840 0.191 0.000 0.818 71 L CB 0.418 42.554 42.059 0.127 0.000 1.102 71 L HN 0.890 nan 8.230 nan 0.000 0.473 72 R N 0.233 120.877 120.500 0.239 0.000 2.193 72 R HA -0.014 4.325 4.340 -0.000 0.000 0.213 72 R C 0.656 177.000 176.300 0.072 0.000 1.055 72 R CA 0.506 56.660 56.100 0.090 0.000 0.995 72 R CB 0.068 30.356 30.300 -0.021 0.000 0.893 72 R HN 0.779 nan 8.270 nan 0.000 0.459 73 S N -1.979 113.776 115.700 0.091 0.000 2.718 73 S HA 0.587 5.057 4.470 -0.000 0.000 0.300 73 S C 0.932 175.568 174.600 0.061 0.000 1.117 73 S CA -0.164 58.074 58.200 0.064 0.000 1.002 73 S CB 2.075 65.297 63.200 0.037 0.000 1.092 73 S HN 0.269 nan 8.310 nan 0.000 0.542 74 G N -0.303 108.505 108.800 0.015 0.000 2.176 74 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.253 74 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.253 74 G C 0.567 175.466 174.900 -0.001 0.000 0.979 74 G CA 0.132 45.192 45.100 -0.066 0.000 0.641 74 G HN 1.354 nan 8.290 nan 0.000 0.530 75 G N -0.495 108.361 108.800 0.093 0.000 2.543 75 G HA2 0.769 4.729 3.960 -0.000 0.000 0.290 75 G HA3 0.769 4.729 3.960 -0.000 0.000 0.290 75 G C 0.001 174.998 174.900 0.162 0.000 1.310 75 G CA 0.163 45.348 45.100 0.141 0.000 1.025 75 G HN 1.596 nan 8.290 nan 0.000 0.502 76 A N -0.481 122.452 122.820 0.188 0.000 2.332 76 A HA 0.742 5.062 4.320 -0.000 0.000 0.300 76 A C -1.004 176.671 177.584 0.153 0.000 1.153 76 A CA -0.319 51.820 52.037 0.171 0.000 0.764 76 A CB 0.832 19.910 19.000 0.130 0.000 1.174 76 A HN 0.513 nan 8.150 nan 0.000 0.467 77 L N 1.391 122.658 121.223 0.072 0.000 2.469 77 L HA 0.960 5.300 4.340 -0.000 0.000 0.256 77 L C 0.348 177.053 176.870 -0.274 0.000 1.006 77 L CA 0.257 54.991 54.840 -0.176 0.000 0.832 77 L CB 2.381 44.195 42.059 -0.409 0.000 1.421 77 L HN 1.316 nan 8.230 nan 0.000 0.410 78 G N 0.147 108.728 108.800 -0.366 0.000 2.337 78 G HA2 0.207 4.167 3.960 -0.000 0.000 0.298 78 G HA3 0.207 4.167 3.960 -0.000 0.000 0.298 78 G C -0.497 174.365 174.900 -0.063 0.000 1.335 78 G CA -0.788 44.192 45.100 -0.199 0.000 0.875 78 G HN 0.424 nan 8.290 nan 0.000 0.579 79 R N -0.510 120.012 120.500 0.036 0.000 2.173 79 R HA 0.179 4.519 4.340 -0.000 0.000 0.208 79 R C 1.857 178.183 176.300 0.043 0.000 1.035 79 R CA 0.916 57.051 56.100 0.058 0.000 1.004 79 R CB 0.400 30.746 30.300 0.077 0.000 0.917 79 R HN 0.567 nan 8.270 nan 0.000 0.462 80 G N 0.646 109.459 108.800 0.021 0.000 4.098 80 G HA2 0.214 4.174 3.960 -0.000 0.000 0.300 80 G HA3 0.214 4.174 3.960 -0.000 0.000 0.300 80 G C 0.552 175.414 174.900 -0.065 0.000 1.187 80 G CA -0.224 44.871 45.100 -0.008 0.000 0.964 80 G HN 0.177 nan 8.290 nan 0.000 0.559 81 V N -3.141 116.752 119.914 -0.034 0.000 3.253 81 V HA 0.513 4.633 4.120 -0.000 0.000 0.320 81 V C 0.965 177.095 176.094 0.059 0.000 1.442 81 V CA -0.035 62.254 62.300 -0.018 0.000 1.097 81 V CB -0.074 31.818 31.823 0.115 0.000 1.008 81 V HN 0.203 nan 8.190 nan 0.000 0.463 82 G N 1.843 110.646 108.800 0.006 0.000 2.491 82 G HA2 0.479 4.438 3.960 -0.000 0.000 0.242 82 G HA3 0.479 4.438 3.960 -0.000 0.000 0.242 82 G C -2.709 172.169 174.900 -0.036 0.000 1.266 82 G CA -0.891 44.204 45.100 -0.008 0.000 0.844 82 G HN 0.368 nan 8.290 nan 0.000 0.571 83 P HA 0.223 nan 4.420 nan 0.000 0.272 83 P C -0.201 177.007 177.300 -0.154 0.000 1.223 83 P CA -0.080 62.955 63.100 -0.108 0.000 0.784 83 P CB 0.816 32.440 31.700 -0.127 0.000 0.923 84 L N 1.159 122.270 121.223 -0.186 0.000 2.322 84 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 84 L C -0.381 176.313 176.870 -0.293 0.000 1.012 84 L CA -1.258 53.434 54.840 -0.247 0.000 0.815 84 L CB 1.690 43.580 42.059 -0.282 0.000 1.295 84 L HN 0.017 nan 8.230 nan 0.000 0.438 85 V N 2.026 121.740 119.914 -0.333 0.000 2.417 85 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 85 V C -0.085 175.819 176.094 -0.316 0.000 1.024 85 V CA -0.574 61.532 62.300 -0.323 0.000 0.861 85 V CB 1.948 33.559 31.823 -0.354 0.000 0.985 85 V HN 0.541 nan 8.190 nan 0.000 0.436 86 V N 1.957 121.693 119.914 -0.296 0.000 3.074 86 V HA 1.113 5.233 4.120 -0.000 0.000 0.314 86 V C -0.216 175.775 176.094 -0.171 0.000 1.117 86 V CA -0.600 61.522 62.300 -0.296 0.000 1.014 86 V CB 1.737 33.303 31.823 -0.429 0.000 1.057 86 V HN 1.236 nan 8.190 nan 0.000 0.438 87 A N 1.961 124.715 122.820 -0.109 0.000 2.588 87 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 87 A C 0.377 177.958 177.584 -0.005 0.000 1.136 87 A CA -0.726 51.278 52.037 -0.054 0.000 0.681 87 A CB 1.437 20.407 19.000 -0.049 0.000 1.282 87 A HN 0.793 nan 8.150 nan 0.000 0.421 88 R N -0.323 120.183 120.500 0.010 0.000 2.189 88 R HA 0.211 4.551 4.340 -0.000 0.000 0.218 88 R C 0.889 177.211 176.300 0.036 0.000 1.074 88 R CA 1.149 57.270 56.100 0.035 0.000 0.991 88 R CB 0.164 30.483 30.300 0.032 0.000 0.883 88 R HN 0.910 nan 8.270 nan 0.000 0.457 89 G N 0.373 109.186 108.800 0.022 0.000 2.600 89 G HA2 0.283 4.243 3.960 -0.000 0.000 0.293 89 G HA3 0.283 4.243 3.960 -0.000 0.000 0.293 89 G C -2.931 171.977 174.900 0.012 0.000 1.408 89 G CA -1.068 44.045 45.100 0.023 0.000 0.782 89 G HN -0.220 nan 8.290 nan 0.000 0.482 90 P HA 0.341 nan 4.420 nan 0.000 0.267 90 P C -0.756 176.548 177.300 0.006 0.000 1.200 90 P CA 0.108 63.214 63.100 0.009 0.000 0.772 90 P CB 1.119 32.828 31.700 0.015 0.000 0.855 91 L N 1.926 123.151 121.223 0.003 0.000 2.386 91 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 91 L C 1.900 178.776 176.870 0.009 0.000 0.993 91 L CA -0.587 54.255 54.840 0.004 0.000 0.819 91 L CB 2.206 44.263 42.059 -0.003 0.000 1.294 91 L HN 0.411 nan 8.230 nan 0.000 0.414 92 Q N 2.285 122.090 119.800 0.009 0.000 2.123 92 Q HA 0.113 4.453 4.340 -0.000 0.000 0.199 92 Q C 0.207 176.210 176.000 0.006 0.000 0.966 92 Q CA 1.274 57.081 55.803 0.008 0.000 0.845 92 Q CB 0.461 29.202 28.738 0.005 0.000 0.907 92 Q HN 0.775 nan 8.270 nan 0.000 0.439 93 A N -1.090 121.733 122.820 0.005 0.000 2.586 93 A HA 0.388 4.708 4.320 -0.000 0.000 0.290 93 A C -0.577 177.014 177.584 0.013 0.000 1.086 93 A CA -0.682 51.355 52.037 -0.001 0.000 0.665 93 A CB 0.285 19.276 19.000 -0.015 0.000 1.279 93 A HN 0.217 nan 8.150 nan 0.000 0.423 94 L N 0.060 121.298 121.223 0.024 0.000 2.592 94 L HA 0.168 4.508 4.340 -0.000 0.000 0.227 94 L C 0.801 177.723 176.870 0.086 0.000 1.127 94 L CA 0.163 55.036 54.840 0.054 0.000 0.884 94 L CB -0.130 41.969 42.059 0.065 0.000 1.065 94 L HN 0.853 nan 8.230 nan 0.000 0.457 95 E N 1.281 121.509 120.200 0.047 0.000 2.585 95 E HA 0.091 4.441 4.350 -0.000 0.000 0.252 95 E C 1.255 177.876 176.600 0.035 0.000 0.981 95 E CA 0.990 57.410 56.400 0.034 0.000 0.943 95 E CB 0.161 29.863 29.700 0.004 0.000 0.923 95 E HN 0.334 nan 8.360 nan 0.000 0.486 96 G N 3.788 112.609 108.800 0.036 0.000 2.168 96 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.263 96 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.263 96 G C 0.042 174.969 174.900 0.045 0.000 0.977 96 G CA 0.467 45.584 45.100 0.029 0.000 0.659 96 G HN 0.444 nan 8.290 nan 0.000 0.533 97 L N -0.355 120.912 121.223 0.073 0.000 2.334 97 L HA 0.591 4.930 4.340 -0.000 0.000 0.275 97 L C 1.015 177.943 176.870 0.097 0.000 1.036 97 L CA -1.125 53.755 54.840 0.066 0.000 0.807 97 L CB 1.238 43.325 42.059 0.048 0.000 1.231 97 L HN 0.043 nan 8.230 nan 0.000 0.438 98 R N 1.253 121.792 120.500 0.065 0.000 2.340 98 R HA 0.449 4.789 4.340 -0.000 0.000 0.300 98 R C -1.042 175.287 176.300 0.049 0.000 1.069 98 R CA -0.394 55.750 56.100 0.074 0.000 0.984 98 R CB 1.232 31.558 30.300 0.045 0.000 1.003 98 R HN 0.296 nan 8.270 nan 0.000 0.459 99 V N 2.810 122.763 119.914 0.065 0.000 2.407 99 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 99 V C 0.054 176.142 176.094 -0.010 0.000 1.018 99 V CA -1.006 61.273 62.300 -0.035 0.000 0.842 99 V CB 1.627 33.326 31.823 -0.207 0.000 0.996 99 V HN 0.915 nan 8.190 nan 0.000 0.426 100 A N 5.094 127.893 122.820 -0.034 0.000 2.409 100 A HA 0.712 5.032 4.320 -0.000 0.000 0.262 100 A C -0.064 177.506 177.584 -0.024 0.000 1.113 100 A CA -0.173 51.853 52.037 -0.018 0.000 0.790 100 A CB 0.592 19.571 19.000 -0.036 0.000 1.046 100 A HN 1.467 nan 8.150 nan 0.000 0.496 101 V N 0.329 120.256 119.914 0.021 0.000 2.823 101 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 101 V C -2.376 173.741 176.094 0.038 0.000 1.072 101 V CA -1.800 60.529 62.300 0.048 0.000 0.937 101 V CB 2.078 34.017 31.823 0.193 0.000 1.013 101 V HN 0.641 nan 8.190 nan 0.000 0.430 102 P HA 0.301 nan 4.420 nan 0.000 0.249 102 P C 0.568 177.881 177.300 0.021 0.000 1.229 102 P CA 0.970 64.096 63.100 0.044 0.000 0.788 102 P CB 0.478 32.205 31.700 0.044 0.000 1.072 103 G N 1.307 110.103 108.800 -0.006 0.000 2.158 103 G HA2 0.032 3.992 3.960 -0.000 0.000 0.238 103 G HA3 0.032 3.992 3.960 -0.000 0.000 0.238 103 G C 0.451 175.258 174.900 -0.155 0.000 1.723 103 G CA -0.639 44.422 45.100 -0.065 0.000 0.911 103 G HN 0.120 nan 8.290 nan 0.000 0.741 104 R N 0.581 120.849 120.500 -0.386 0.000 2.193 104 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 104 R C 0.797 176.803 176.300 -0.488 0.000 1.110 104 R CA 1.375 57.036 56.100 -0.733 0.000 0.988 104 R CB -0.098 29.713 30.300 -0.815 0.000 0.871 104 R HN 0.544 nan 8.270 nan 0.000 0.458 105 H N 1.433 120.455 119.070 -0.080 0.000 2.539 105 H HA 0.089 4.645 4.556 -0.000 0.000 0.269 105 H C 0.432 175.780 175.328 0.034 0.000 0.980 105 H CA 0.863 56.900 56.048 -0.018 0.000 1.152 105 H CB 0.228 29.965 29.762 -0.041 0.000 1.407 105 H HN 0.340 nan 8.280 nan 0.000 0.564 106 T N -1.594 113.040 114.554 0.132 0.000 2.860 106 T HA 0.043 4.393 4.350 -0.000 0.000 0.299 106 T C 1.545 176.353 174.700 0.179 0.000 1.045 106 T CA -0.178 61.995 62.100 0.122 0.000 1.071 106 T CB 1.358 70.265 68.868 0.065 0.000 0.985 106 T HN -0.010 nan 8.240 nan 0.000 0.537 107 T N 1.451 116.089 114.554 0.141 0.000 2.867 107 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 107 T C 2.405 177.186 174.700 0.135 0.000 1.057 107 T CA 1.129 63.337 62.100 0.180 0.000 1.136 107 T CB -0.750 68.194 68.868 0.127 0.000 0.874 107 T HN 0.799 nan 8.240 nan 0.000 0.466 108 A N 0.703 123.556 122.820 0.054 0.000 1.883 108 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 108 A C 2.083 179.666 177.584 -0.001 0.000 1.186 108 A CA 1.708 53.736 52.037 -0.016 0.000 0.624 108 A CB -1.097 17.869 19.000 -0.057 0.000 0.822 108 A HN 0.594 nan 8.150 nan 0.000 0.444 109 Y N -1.071 119.235 120.300 0.011 0.000 2.181 109 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 109 Y C 2.063 178.036 175.900 0.121 0.000 1.146 109 Y CA 1.918 60.041 58.100 0.039 0.000 1.164 109 Y CB -0.462 38.026 38.460 0.047 0.000 0.982 109 Y HN 0.374 nan 8.280 nan 0.000 0.515 110 F N -0.099 119.916 119.950 0.107 0.000 2.095 110 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 110 F C 1.952 177.745 175.800 -0.011 0.000 1.104 110 F CA 1.699 59.742 58.000 0.072 0.000 1.232 110 F CB -0.354 38.706 39.000 0.100 0.000 0.987 110 F HN 0.031 nan 8.300 nan 0.000 0.475 111 L N -0.191 120.920 121.223 -0.187 0.000 2.046 111 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 111 L C 2.394 179.079 176.870 -0.309 0.000 1.077 111 L CA 0.921 55.601 54.840 -0.266 0.000 0.747 111 L CB -0.691 41.287 42.059 -0.136 0.000 0.896 111 L HN 0.309 nan 8.230 nan 0.000 0.432 112 L N -0.213 120.807 121.223 -0.338 0.000 2.083 112 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 112 L C 2.744 179.467 176.870 -0.246 0.000 1.083 112 L CA 2.190 56.792 54.840 -0.396 0.000 0.752 112 L CB -0.558 41.163 42.059 -0.563 0.000 0.899 112 L HN 0.365 nan 8.230 nan 0.000 0.433 113 S N -1.302 114.245 115.700 -0.255 0.000 2.423 113 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 113 S C 1.964 176.510 174.600 -0.089 0.000 1.014 113 S CA 1.157 59.309 58.200 -0.080 0.000 0.965 113 S CB -0.771 62.383 63.200 -0.076 0.000 0.785 113 S HN 0.532 nan 8.310 nan 0.000 0.495 114 L N -0.701 120.406 121.223 -0.195 0.000 2.109 114 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 114 L C 2.597 179.428 176.870 -0.065 0.000 1.086 114 L CA 1.572 56.369 54.840 -0.072 0.000 0.760 114 L CB -0.635 41.434 42.059 0.017 0.000 0.910 114 L HN 0.360 nan 8.230 nan 0.000 0.437 115 Y N 0.568 120.548 120.300 -0.533 0.000 2.263 115 Y HA 0.098 4.648 4.550 -0.000 0.000 0.292 115 Y C 0.900 176.593 175.900 -0.345 0.000 1.130 115 Y CA 0.650 58.261 58.100 -0.815 0.000 1.179 115 Y CB 0.220 37.998 38.460 -1.137 0.000 0.998 115 Y HN 0.085 nan 8.280 nan 0.000 0.532 116 A N -0.444 122.286 122.820 -0.150 0.000 2.549 116 A HA 0.574 4.894 4.320 -0.000 0.000 0.297 116 A C -0.584 177.064 177.584 0.106 0.000 1.061 116 A CA -0.723 51.275 52.037 -0.066 0.000 0.690 116 A CB 1.518 20.542 19.000 0.039 0.000 1.287 116 A HN 0.240 nan 8.150 nan 0.000 0.402 117 Q N 0.441 120.239 119.800 -0.004 0.000 2.127 117 Q HA 0.254 4.594 4.340 -0.000 0.000 0.222 117 Q C 0.995 176.862 176.000 -0.221 0.000 0.794 117 Q CA 0.734 56.460 55.803 -0.128 0.000 1.010 117 Q CB 1.189 29.867 28.738 -0.101 0.000 1.170 117 Q HN 0.889 nan 8.270 nan 0.000 0.479 118 G N 0.032 108.768 108.800 -0.107 0.000 3.502 118 G HA2 0.265 4.224 3.960 -0.000 0.000 0.267 118 G HA3 0.265 4.224 3.960 -0.000 0.000 0.267 118 G C 0.003 174.854 174.900 -0.082 0.000 1.090 118 G CA -0.337 44.697 45.100 -0.110 0.000 0.795 118 G HN 0.256 nan 8.290 nan 0.000 0.535 119 F N -0.560 119.371 119.950 -0.032 0.000 2.368 119 F HA 0.747 5.274 4.527 -0.000 0.000 0.315 119 F C -0.362 175.439 175.800 0.001 0.000 1.145 119 F CA -1.779 56.209 58.000 -0.020 0.000 1.095 119 F CB 1.130 40.111 39.000 -0.031 0.000 1.286 119 F HN -0.220 nan 8.300 nan 0.000 0.530 120 V N 3.228 123.285 119.914 0.239 0.000 2.313 120 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 120 V C -2.169 174.099 176.094 0.290 0.000 1.017 120 V CA -1.754 60.632 62.300 0.145 0.000 0.823 120 V CB 0.879 32.751 31.823 0.081 0.000 1.010 120 V HN 0.646 nan 8.190 nan 0.000 0.443 121 P HA 0.295 nan 4.420 nan 0.000 0.279 121 P C -0.886 176.508 177.300 0.156 0.000 1.239 121 P CA -0.196 63.111 63.100 0.344 0.000 0.789 121 P CB 1.964 33.967 31.700 0.504 0.000 0.933 122 V N 3.345 123.325 119.914 0.111 0.000 2.349 122 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 122 V C 0.443 176.556 176.094 0.031 0.000 1.014 122 V CA -0.578 61.752 62.300 0.050 0.000 0.826 122 V CB 1.049 32.891 31.823 0.033 0.000 1.009 122 V HN 0.578 nan 8.190 nan 0.000 0.431 123 E N 4.512 124.716 120.200 0.006 0.000 2.194 123 E HA 0.572 4.922 4.350 -0.000 0.000 0.284 123 E C -0.700 175.892 176.600 -0.014 0.000 1.035 123 E CA -0.270 56.120 56.400 -0.016 0.000 0.836 123 E CB 1.385 31.049 29.700 -0.061 0.000 1.070 123 E HN 0.665 nan 8.360 nan 0.000 0.401 124 V N 1.501 121.410 119.914 -0.008 0.000 3.206 124 V HA 0.584 4.704 4.120 -0.000 0.000 0.305 124 V C -0.472 175.625 176.094 0.005 0.000 1.257 124 V CA -1.428 60.867 62.300 -0.009 0.000 1.057 124 V CB 1.667 33.479 31.823 -0.018 0.000 1.075 124 V HN 0.525 nan 8.190 nan 0.000 0.443 125 R N 0.995 121.495 120.500 -0.000 0.000 2.679 125 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 125 R C 0.964 177.272 176.300 0.014 0.000 1.044 125 R CA 0.463 56.580 56.100 0.029 0.000 1.105 125 R CB -0.089 30.207 30.300 -0.006 0.000 0.989 125 R HN 1.109 nan 8.270 nan 0.000 0.447 126 Y N 1.536 121.844 120.300 0.013 0.000 2.315 126 Y HA -0.194 4.355 4.550 -0.000 0.000 0.288 126 Y C 1.187 177.095 175.900 0.013 0.000 1.154 126 Y CA 1.694 59.802 58.100 0.012 0.000 1.229 126 Y CB -0.298 38.195 38.460 0.054 0.000 0.980 126 Y HN 0.589 nan 8.280 nan 0.000 0.540 127 D N -0.384 119.423 120.400 -0.987 0.000 2.363 127 D HA -0.089 4.551 4.640 -0.000 0.000 0.226 127 D C 1.318 177.421 176.300 -0.328 0.000 1.020 127 D CA 0.366 53.901 54.000 -0.774 0.000 0.892 127 D CB -0.298 40.085 40.800 -0.694 0.000 0.900 127 D HN 0.290 nan 8.370 nan 0.000 0.531 128 R N 0.057 120.422 120.500 -0.224 0.000 2.280 128 R HA 0.300 4.640 4.340 -0.000 0.000 0.195 128 R C 2.155 178.377 176.300 -0.129 0.000 0.935 128 R CA -0.107 55.913 56.100 -0.133 0.000 1.033 128 R CB -0.315 29.935 30.300 -0.084 0.000 0.964 128 R HN 0.338 nan 8.270 nan 0.000 0.489 129 I N 0.624 121.109 120.570 -0.142 0.000 2.163 129 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 129 I C 2.106 178.111 176.117 -0.187 0.000 1.081 129 I CA 1.292 62.516 61.300 -0.126 0.000 1.353 129 I CB -0.327 37.621 38.000 -0.086 0.000 1.054 129 I HN 0.015 nan 8.210 nan 0.000 0.407 130 L N 0.832 121.874 121.223 -0.302 0.000 2.017 130 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 130 L C -0.168 176.403 176.870 -0.498 0.000 1.073 130 L CA 1.519 56.035 54.840 -0.541 0.000 0.745 130 L CB -2.192 39.239 42.059 -1.046 0.000 0.894 130 L HN 0.222 nan 8.230 nan 0.000 0.432 131 P HA -0.182 nan 4.420 nan 0.000 0.217 131 P C 1.800 179.086 177.300 -0.022 0.000 1.150 131 P CA 1.644 64.720 63.100 -0.040 0.000 0.832 131 P CB -0.003 31.729 31.700 0.053 0.000 0.787 132 M N -0.736 118.829 119.600 -0.059 0.000 2.108 132 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 132 M C 2.177 178.460 176.300 -0.028 0.000 1.066 132 M CA 1.615 56.895 55.300 -0.034 0.000 1.107 132 M CB -0.866 31.709 32.600 -0.042 0.000 1.356 132 M HN -0.227 nan 8.290 nan 0.000 0.406 133 V N 0.143 120.026 119.914 -0.053 0.000 2.307 133 V HA -0.224 3.895 4.120 -0.000 0.000 0.245 133 V C 2.595 178.692 176.094 0.006 0.000 1.045 133 V CA 1.972 64.251 62.300 -0.035 0.000 1.024 133 V CB -1.218 30.567 31.823 -0.062 0.000 0.651 133 V HN 0.521 nan 8.190 nan 0.000 0.449 134 A N -0.724 122.116 122.820 0.033 0.000 1.972 134 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 134 A C 2.089 179.717 177.584 0.073 0.000 1.169 134 A CA 1.765 53.861 52.037 0.098 0.000 0.635 134 A CB -0.437 18.701 19.000 0.230 0.000 0.810 134 A HN 0.649 nan 8.150 nan 0.000 0.446 135 Q N -1.701 118.133 119.800 0.056 0.000 2.444 135 Q HA 0.274 4.614 4.340 -0.000 0.000 0.206 135 Q C 1.068 177.084 176.000 0.026 0.000 0.948 135 Q CA 0.366 56.194 55.803 0.042 0.000 0.946 135 Q CB 0.132 28.893 28.738 0.039 0.000 1.027 135 Q HN 0.868 nan 8.270 nan 0.000 0.513 136 G N 1.104 109.917 108.800 0.021 0.000 2.136 136 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.242 136 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.242 136 G C 0.472 175.377 174.900 0.009 0.000 0.989 136 G CA 0.464 45.573 45.100 0.014 0.000 0.682 136 G HN 0.461 nan 8.290 nan 0.000 0.522 137 E N -0.824 119.379 120.200 0.006 0.000 2.285 137 E HA 0.240 4.590 4.350 -0.000 0.000 0.194 137 E C 1.302 177.903 176.600 0.002 0.000 0.997 137 E CA 1.186 57.588 56.400 0.004 0.000 0.845 137 E CB 0.239 29.939 29.700 0.001 0.000 0.782 137 E HN 0.999 nan 8.360 nan 0.000 0.491 138 V N -2.359 117.554 119.914 -0.002 0.000 3.181 138 V HA 0.301 4.421 4.120 -0.000 0.000 0.308 138 V C -0.149 175.941 176.094 -0.006 0.000 1.214 138 V CA -0.931 61.368 62.300 -0.002 0.000 1.053 138 V CB 2.046 33.864 31.823 -0.010 0.000 1.069 138 V HN -0.273 nan 8.190 nan 0.000 0.441 139 E N 0.782 120.979 120.200 -0.006 0.000 2.400 139 E HA 0.669 5.019 4.350 -0.000 0.000 0.195 139 E C 0.472 177.054 176.600 -0.030 0.000 1.012 139 E CA 1.146 57.540 56.400 -0.009 0.000 0.875 139 E CB 0.822 30.523 29.700 0.001 0.000 0.859 139 E HN 1.163 nan 8.360 nan 0.000 0.498 140 A N -0.612 122.179 122.820 -0.049 0.000 2.610 140 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 140 A C -0.608 176.911 177.584 -0.109 0.000 1.086 140 A CA -0.322 51.662 52.037 -0.087 0.000 0.677 140 A CB 1.421 20.355 19.000 -0.111 0.000 1.278 140 A HN 0.072 nan 8.150 nan 0.000 0.414 141 G N -0.506 108.209 108.800 -0.142 0.000 2.638 141 G HA2 0.631 4.591 3.960 -0.000 0.000 0.302 141 G HA3 0.631 4.591 3.960 -0.000 0.000 0.302 141 G C -1.691 173.098 174.900 -0.185 0.000 1.365 141 G CA -0.512 44.501 45.100 -0.144 0.000 0.987 141 G HN 1.312 nan 8.290 nan 0.000 0.495 142 L N 3.577 124.697 121.223 -0.173 0.000 2.255 142 L HA 0.696 5.036 4.340 -0.000 0.000 0.289 142 L C 0.097 176.889 176.870 -0.131 0.000 1.046 142 L CA -0.884 53.842 54.840 -0.190 0.000 0.816 142 L CB 0.390 42.333 42.059 -0.194 0.000 1.197 142 L HN 0.505 nan 8.230 nan 0.000 0.427 143 I N 4.110 124.594 120.570 -0.143 0.000 2.562 143 I HA 0.735 4.905 4.170 -0.000 0.000 0.301 143 I C -0.289 175.770 176.117 -0.096 0.000 1.003 143 I CA -0.794 60.455 61.300 -0.085 0.000 1.127 143 I CB 1.741 39.693 38.000 -0.079 0.000 1.304 143 I HN 0.707 nan 8.210 nan 0.000 0.446 144 I N -0.214 120.305 120.570 -0.084 0.000 3.466 144 I HA 0.645 4.814 4.170 -0.000 0.000 0.311 144 I C 0.202 176.223 176.117 -0.160 0.000 1.155 144 I CA -0.832 60.327 61.300 -0.234 0.000 0.959 144 I CB 1.345 39.032 38.000 -0.522 0.000 1.332 144 I HN 0.780 nan 8.210 nan 0.000 0.483 145 H N 1.247 120.218 119.070 -0.166 0.000 1.452 145 H HA -0.218 4.337 4.556 -0.000 0.000 0.090 145 H C 1.096 176.574 175.328 0.249 0.000 1.382 145 H CA 1.473 57.479 56.048 -0.070 0.000 1.901 145 H CB -1.139 28.418 29.762 -0.343 0.000 2.257 145 H HN 0.931 nan 8.280 nan 0.000 0.961 146 E N 1.860 122.419 120.200 0.599 0.000 2.482 146 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 146 E C 1.479 178.296 176.600 0.363 0.000 1.047 146 E CA 1.010 57.794 56.400 0.640 0.000 0.869 146 E CB -0.242 29.855 29.700 0.663 0.000 0.836 146 E HN 0.388 nan 8.360 nan 0.000 0.520 147 S N 1.739 117.617 115.700 0.297 0.000 2.419 147 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 147 S C 1.868 176.565 174.600 0.161 0.000 1.019 147 S CA 1.545 59.879 58.200 0.223 0.000 0.982 147 S CB -0.444 62.868 63.200 0.187 0.000 0.789 147 S HN 0.574 nan 8.310 nan 0.000 0.490 148 R N 0.408 120.874 120.500 -0.057 0.000 2.241 148 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 148 R C 1.088 177.306 176.300 -0.137 0.000 1.101 148 R CA 1.382 57.415 56.100 -0.112 0.000 0.995 148 R CB -0.602 29.464 30.300 -0.390 0.000 0.870 148 R HN 0.364 nan 8.270 nan 0.000 0.463 149 F N 0.893 120.963 119.950 0.200 0.000 2.656 149 F HA 0.158 4.685 4.527 -0.000 0.000 0.291 149 F C 2.119 177.941 175.800 0.036 0.000 1.122 149 F CA 0.904 58.961 58.000 0.095 0.000 1.427 149 F CB 0.050 39.122 39.000 0.119 0.000 1.125 149 F HN 0.149 nan 8.300 nan 0.000 0.583 150 T N -3.422 111.280 114.554 0.248 0.000 3.023 150 T HA -0.023 4.326 4.350 -0.000 0.000 0.253 150 T C 1.784 176.605 174.700 0.201 0.000 1.038 150 T CA 0.250 62.474 62.100 0.207 0.000 0.962 150 T CB -1.003 68.040 68.868 0.290 0.000 1.018 150 T HN 0.371 nan 8.240 nan 0.000 0.521 151 Y N 2.237 122.641 120.300 0.173 0.000 2.256 151 Y HA 0.154 4.704 4.550 -0.000 0.000 0.288 151 Y C -1.142 174.874 175.900 0.194 0.000 1.155 151 Y CA 0.506 58.703 58.100 0.162 0.000 1.203 151 Y CB -2.078 36.407 38.460 0.042 0.000 0.980 151 Y HN 0.236 nan 8.280 nan 0.000 0.530 152 P HA -0.103 nan 4.420 nan 0.000 0.222 152 P C 1.033 178.348 177.300 0.024 0.000 1.147 152 P CA 1.775 64.802 63.100 -0.122 0.000 0.790 152 P CB -0.058 31.488 31.700 -0.255 0.000 0.780 153 R N -1.724 118.805 120.500 0.048 0.000 2.193 153 R HA -0.111 4.228 4.340 -0.000 0.000 0.229 153 R C 1.232 177.471 176.300 -0.102 0.000 1.110 153 R CA 1.166 57.245 56.100 -0.035 0.000 0.988 153 R CB -0.586 29.663 30.300 -0.086 0.000 0.871 153 R HN 0.351 nan 8.270 nan 0.000 0.458 154 Y N -0.655 119.673 120.300 0.047 0.000 2.468 154 Y HA 0.202 4.751 4.550 -0.000 0.000 0.268 154 Y C 1.502 177.435 175.900 0.056 0.000 1.177 154 Y CA 0.302 58.434 58.100 0.054 0.000 1.265 154 Y CB 0.850 39.353 38.460 0.071 0.000 1.103 154 Y HN 0.223 nan 8.280 nan 0.000 0.522 155 G N 0.526 109.424 108.800 0.163 0.000 2.148 155 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 155 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 155 G C 0.042 175.032 174.900 0.150 0.000 0.981 155 G CA 0.138 45.310 45.100 0.119 0.000 0.670 155 G HN 0.273 nan 8.290 nan 0.000 0.528 156 L N 0.065 121.426 121.223 0.230 0.000 2.421 156 L HA 0.756 5.096 4.340 -0.000 0.000 0.263 156 L C 1.009 178.067 176.870 0.312 0.000 1.122 156 L CA -1.094 53.888 54.840 0.236 0.000 0.804 156 L CB 1.372 43.569 42.059 0.230 0.000 1.150 156 L HN 0.226 nan 8.230 nan 0.000 0.457 157 V N -0.987 119.029 119.914 0.169 0.000 2.960 157 V HA 0.434 4.554 4.120 -0.000 0.000 0.315 157 V C -0.475 175.594 176.094 -0.042 0.000 1.087 157 V CA -0.937 61.457 62.300 0.158 0.000 0.982 157 V CB 1.635 33.511 31.823 0.088 0.000 1.039 157 V HN 0.864 nan 8.190 nan 0.000 0.437 158 Q N 1.179 120.950 119.800 -0.047 0.000 2.288 158 Q HA 0.396 4.736 4.340 -0.000 0.000 0.258 158 Q C 0.018 175.950 176.000 -0.113 0.000 0.957 158 Q CA -0.341 55.345 55.803 -0.194 0.000 0.919 158 Q CB 1.808 30.480 28.738 -0.109 0.000 1.185 158 Q HN 0.770 nan 8.270 nan 0.000 0.408 159 V N 4.318 124.138 119.914 -0.157 0.000 2.426 159 V HA 0.071 4.191 4.120 -0.000 0.000 0.242 159 V C 0.427 176.445 176.094 -0.125 0.000 1.036 159 V CA 0.750 62.983 62.300 -0.112 0.000 1.044 159 V CB 0.931 32.675 31.823 -0.131 0.000 0.688 159 V HN 0.629 nan 8.190 nan 0.000 0.462 160 V N -0.317 119.465 119.914 -0.221 0.000 3.077 160 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 160 V C -2.222 173.720 176.094 -0.253 0.000 1.276 160 V CA -0.800 61.347 62.300 -0.256 0.000 0.993 160 V CB 2.277 33.769 31.823 -0.552 0.000 1.076 160 V HN 0.355 nan 8.190 nan 0.000 0.434 161 D N 4.878 125.192 120.400 -0.144 0.000 2.412 161 D HA 0.323 4.962 4.640 -0.000 0.000 0.224 161 D C 0.938 177.201 176.300 -0.061 0.000 1.093 161 D CA -0.195 53.746 54.000 -0.099 0.000 0.850 161 D CB 1.619 42.405 40.800 -0.023 0.000 1.046 161 D HN 0.567 nan 8.370 nan 0.000 0.507 162 L N 3.081 124.229 121.223 -0.125 0.000 2.275 162 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 162 L C 2.399 179.374 176.870 0.176 0.000 1.119 162 L CA 1.053 55.872 54.840 -0.035 0.000 0.790 162 L CB -0.005 41.949 42.059 -0.175 0.000 0.919 162 L HN 0.493 nan 8.230 nan 0.000 0.443 163 G N -0.409 108.449 108.800 0.097 0.000 2.404 163 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.215 163 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.215 163 G C 1.792 176.812 174.900 0.201 0.000 1.174 163 G CA 0.691 45.874 45.100 0.138 0.000 0.780 163 G HN 0.432 nan 8.290 nan 0.000 0.537 164 A N -0.036 122.871 122.820 0.145 0.000 1.902 164 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 164 A C 2.155 179.843 177.584 0.175 0.000 1.181 164 A CA 1.623 53.737 52.037 0.129 0.000 0.623 164 A CB -0.742 18.314 19.000 0.092 0.000 0.818 164 A HN 0.572 nan 8.150 nan 0.000 0.443 165 W N -0.380 120.949 121.300 0.048 0.000 2.358 165 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 165 W C 2.199 178.791 176.519 0.122 0.000 1.208 165 W CA 1.715 59.104 57.345 0.074 0.000 1.274 165 W CB -0.376 29.120 29.460 0.059 0.000 1.138 165 W HN 0.534 nan 8.180 nan 0.000 0.515 166 W N 1.777 123.138 121.300 0.101 0.000 2.358 166 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 166 W C 1.963 178.384 176.519 -0.163 0.000 1.208 166 W CA 2.153 59.451 57.345 -0.078 0.000 1.274 166 W CB -0.811 28.692 29.460 0.073 0.000 1.138 166 W HN 0.094 nan 8.180 nan 0.000 0.515 167 E N 0.498 120.697 120.200 -0.001 0.000 2.077 167 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 167 E C 2.153 178.617 176.600 -0.227 0.000 0.989 167 E CA 1.680 58.007 56.400 -0.122 0.000 0.800 167 E CB -0.519 29.189 29.700 0.012 0.000 0.746 167 E HN 0.363 nan 8.360 nan 0.000 0.452 168 E N 0.442 120.514 120.200 -0.213 0.000 2.150 168 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 168 E C 2.240 178.627 176.600 -0.355 0.000 0.985 168 E CA 0.713 56.973 56.400 -0.234 0.000 0.814 168 E CB -0.010 29.580 29.700 -0.182 0.000 0.752 168 E HN 0.119 nan 8.360 nan 0.000 0.466 169 R N -0.016 120.153 120.500 -0.551 0.000 2.127 169 R HA -0.055 4.285 4.340 -0.000 0.000 0.217 169 R C 1.934 177.897 176.300 -0.561 0.000 1.074 169 R CA 1.788 57.516 56.100 -0.622 0.000 0.991 169 R CB 0.019 29.759 30.300 -0.933 0.000 0.895 169 R HN 0.241 nan 8.270 nan 0.000 0.450 170 T N -5.069 109.082 114.554 -0.672 0.000 2.959 170 T HA 0.227 4.577 4.350 -0.000 0.000 0.254 170 T C 1.188 175.649 174.700 -0.399 0.000 1.003 170 T CA 0.539 62.259 62.100 -0.632 0.000 0.950 170 T CB 0.833 69.047 68.868 -1.090 0.000 1.090 170 T HN 0.315 nan 8.240 nan 0.000 0.503 171 G N 1.515 110.117 108.800 -0.330 0.000 2.155 171 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.257 171 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.257 171 G C -0.153 174.666 174.900 -0.134 0.000 0.983 171 G CA 0.637 45.625 45.100 -0.186 0.000 0.676 171 G HN 0.673 nan 8.290 nan 0.000 0.528 172 L N 0.668 121.784 121.223 -0.180 0.000 2.301 172 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 172 L C -1.848 175.088 176.870 0.111 0.000 1.016 172 L CA -2.731 52.091 54.840 -0.029 0.000 0.821 172 L CB 2.326 44.384 42.059 -0.001 0.000 1.346 172 L HN -0.125 nan 8.230 nan 0.000 0.429 173 P HA 0.095 nan 4.420 nan 0.000 0.274 173 P C -1.099 176.290 177.300 0.147 0.000 1.246 173 P CA -0.447 62.672 63.100 0.032 0.000 0.795 173 P CB 1.172 32.690 31.700 -0.305 0.000 1.006 174 L N 3.010 124.227 121.223 -0.010 0.000 2.275 174 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 174 L C -2.604 174.080 176.870 -0.310 0.000 1.046 174 L CA -2.404 52.267 54.840 -0.283 0.000 0.805 174 L CB 0.879 42.764 42.059 -0.291 0.000 1.193 174 L HN 0.157 nan 8.230 nan 0.000 0.426 175 P HA 0.207 nan 4.420 nan 0.000 0.287 175 P C -0.366 176.870 177.300 -0.106 0.000 1.294 175 P CA -0.287 62.579 63.100 -0.391 0.000 0.776 175 P CB 1.488 32.703 31.700 -0.808 0.000 0.889 176 L N 3.748 125.036 121.223 0.109 0.000 2.453 176 L HA 0.556 4.896 4.340 -0.000 0.000 0.190 176 L C 0.841 177.868 176.870 0.263 0.000 1.093 176 L CA 1.295 56.219 54.840 0.140 0.000 0.834 176 L CB -0.610 41.488 42.059 0.065 0.000 1.090 176 L HN 0.449 nan 8.230 nan 0.000 0.489 177 G N -0.956 108.007 108.800 0.271 0.000 2.571 177 G HA2 0.707 4.667 3.960 -0.000 0.000 0.304 177 G HA3 0.707 4.667 3.960 -0.000 0.000 0.304 177 G C -1.721 173.145 174.900 -0.058 0.000 1.314 177 G CA 0.019 45.173 45.100 0.089 0.000 0.975 177 G HN 0.435 nan 8.290 nan 0.000 0.485 178 A N 0.862 123.434 122.820 -0.414 0.000 2.435 178 A HA 0.832 5.152 4.320 -0.000 0.000 0.296 178 A C -1.015 176.432 177.584 -0.228 0.000 1.147 178 A CA -0.665 51.075 52.037 -0.494 0.000 0.775 178 A CB 1.407 19.706 19.000 -1.169 0.000 1.340 178 A HN 0.556 nan 8.150 nan 0.000 0.427 179 I N 1.390 121.891 120.570 -0.115 0.000 2.362 179 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 179 I C -0.502 175.551 176.117 -0.106 0.000 0.994 179 I CA -0.230 61.063 61.300 -0.012 0.000 1.158 179 I CB 0.682 38.772 38.000 0.150 0.000 1.315 179 I HN 0.469 nan 8.210 nan 0.000 0.451 180 L N 4.924 126.060 121.223 -0.145 0.000 2.334 180 L HA 0.831 5.171 4.340 -0.000 0.000 0.273 180 L C 0.125 177.037 176.870 0.070 0.000 1.013 180 L CA -0.820 53.927 54.840 -0.155 0.000 0.816 180 L CB 2.071 43.911 42.059 -0.364 0.000 1.278 180 L HN 0.657 nan 8.230 nan 0.000 0.431 181 A N 2.365 125.282 122.820 0.161 0.000 2.342 181 A HA 0.598 4.918 4.320 -0.000 0.000 0.323 181 A C -0.523 177.202 177.584 0.235 0.000 1.125 181 A CA -0.642 51.511 52.037 0.193 0.000 0.785 181 A CB 1.217 20.279 19.000 0.104 0.000 1.221 181 A HN 0.791 nan 8.150 nan 0.000 0.463 182 R N 1.329 121.888 120.500 0.098 0.000 2.442 182 R HA 0.172 4.511 4.340 -0.000 0.000 0.291 182 R C 0.960 177.172 176.300 -0.146 0.000 1.069 182 R CA -0.223 55.691 56.100 -0.310 0.000 1.022 182 R CB 0.435 30.502 30.300 -0.388 0.000 0.976 182 R HN 0.870 nan 8.270 nan 0.000 0.443 183 R N 1.647 122.051 120.500 -0.159 0.000 2.127 183 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 183 R C 1.259 177.523 176.300 -0.059 0.000 1.134 183 R CA 1.813 57.872 56.100 -0.068 0.000 0.975 183 R CB -0.168 30.101 30.300 -0.051 0.000 0.865 183 R HN 0.757 nan 8.270 nan 0.000 0.447 184 D N 0.953 121.300 120.400 -0.088 0.000 2.384 184 D HA -0.176 4.463 4.640 -0.000 0.000 0.222 184 D C 1.562 177.838 176.300 -0.041 0.000 0.976 184 D CA 0.774 54.737 54.000 -0.062 0.000 0.915 184 D CB -0.154 40.602 40.800 -0.074 0.000 0.896 184 D HN 0.313 nan 8.370 nan 0.000 0.523 185 L N 0.048 121.251 121.223 -0.034 0.000 2.291 185 L HA 0.100 4.440 4.340 -0.000 0.000 0.214 185 L C 1.283 178.151 176.870 -0.005 0.000 1.120 185 L CA 0.758 55.589 54.840 -0.015 0.000 0.799 185 L CB -0.683 41.375 42.059 -0.001 0.000 0.925 185 L HN 0.282 nan 8.230 nan 0.000 0.446 186 G N 0.160 108.958 108.800 -0.003 0.000 2.907 186 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.686 186 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.686 186 G C 0.208 175.117 174.900 0.015 0.000 1.115 186 G CA -0.056 45.047 45.100 0.004 0.000 0.760 186 G HN 0.232 nan 8.290 nan 0.000 0.620 187 E N 0.730 120.942 120.200 0.019 0.000 2.070 187 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 187 E C 2.605 179.223 176.600 0.031 0.000 1.004 187 E CA 2.345 58.762 56.400 0.029 0.000 0.805 187 E CB -0.476 29.241 29.700 0.029 0.000 0.744 187 E HN 0.919 nan 8.360 nan 0.000 0.451 188 G N 1.214 110.029 108.800 0.024 0.000 2.421 188 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.216 188 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.216 188 G C 1.493 176.409 174.900 0.026 0.000 1.171 188 G CA 0.887 46.002 45.100 0.024 0.000 0.775 188 G HN 0.312 nan 8.290 nan 0.000 0.543 189 L N 0.883 122.119 121.223 0.022 0.000 2.046 189 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 189 L C 2.668 179.558 176.870 0.033 0.000 1.077 189 L CA 1.317 56.171 54.840 0.023 0.000 0.747 189 L CB -0.496 41.574 42.059 0.017 0.000 0.896 189 L HN 0.287 nan 8.230 nan 0.000 0.432 190 I N -0.705 119.888 120.570 0.037 0.000 2.226 190 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 190 I C 2.635 178.786 176.117 0.057 0.000 1.100 190 I CA 1.302 62.632 61.300 0.051 0.000 1.374 190 I CB -0.350 37.682 38.000 0.053 0.000 1.057 190 I HN 0.270 nan 8.210 nan 0.000 0.413 191 R N 0.688 121.219 120.500 0.052 0.000 2.096 191 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 191 R C 2.429 178.758 176.300 0.048 0.000 1.127 191 R CA 1.487 57.619 56.100 0.054 0.000 0.968 191 R CB -0.466 29.862 30.300 0.047 0.000 0.861 191 R HN 0.373 nan 8.270 nan 0.000 0.440 192 A N 1.135 123.980 122.820 0.040 0.000 1.930 192 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 192 A C 2.162 179.771 177.584 0.042 0.000 1.175 192 A CA 1.005 53.064 52.037 0.036 0.000 0.627 192 A CB -0.392 18.625 19.000 0.028 0.000 0.815 192 A HN 0.162 nan 8.150 nan 0.000 0.443 193 L N -0.698 120.554 121.223 0.050 0.000 2.093 193 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 193 L C 2.372 179.287 176.870 0.074 0.000 1.085 193 L CA 1.421 56.298 54.840 0.063 0.000 0.755 193 L CB -0.465 41.635 42.059 0.068 0.000 0.904 193 L HN 0.342 nan 8.230 nan 0.000 0.435 194 D N 0.040 120.484 120.400 0.073 0.000 2.097 194 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 194 D C 2.102 178.437 176.300 0.060 0.000 0.989 194 D CA 1.145 55.191 54.000 0.076 0.000 0.827 194 D CB 0.156 41.005 40.800 0.082 0.000 0.966 194 D HN 0.180 nan 8.370 nan 0.000 0.456 195 E N 0.175 120.405 120.200 0.050 0.000 2.110 195 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 195 E C 2.008 178.631 176.600 0.039 0.000 0.988 195 E CA 0.892 57.316 56.400 0.040 0.000 0.804 195 E CB -0.300 29.421 29.700 0.035 0.000 0.745 195 E HN 0.327 nan 8.360 nan 0.000 0.458 196 A N 0.871 123.717 122.820 0.043 0.000 1.898 196 A HA -0.112 4.207 4.320 -0.000 0.000 0.216 196 A C 2.605 180.215 177.584 0.044 0.000 1.181 196 A CA 1.263 53.324 52.037 0.040 0.000 0.620 196 A CB -0.594 18.431 19.000 0.042 0.000 0.819 196 A HN 0.131 nan 8.150 nan 0.000 0.442 197 V N -0.019 119.932 119.914 0.061 0.000 2.343 197 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 197 V C 2.633 178.724 176.094 -0.005 0.000 1.051 197 V CA 2.245 64.568 62.300 0.039 0.000 1.036 197 V CB -0.790 31.079 31.823 0.078 0.000 0.654 197 V HN 0.654 nan 8.190 nan 0.000 0.451 198 R N -0.055 120.456 120.500 0.018 0.000 2.091 198 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 198 R C 2.550 178.866 176.300 0.025 0.000 1.136 198 R CA 1.626 57.736 56.100 0.017 0.000 0.959 198 R CB -0.186 30.129 30.300 0.024 0.000 0.856 198 R HN 0.424 nan 8.270 nan 0.000 0.437 199 R N -0.572 119.948 120.500 0.035 0.000 2.096 199 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 199 R C 2.508 178.853 176.300 0.074 0.000 1.127 199 R CA 1.548 57.682 56.100 0.057 0.000 0.968 199 R CB -0.339 29.991 30.300 0.050 0.000 0.861 199 R HN 0.173 nan 8.270 nan 0.000 0.440 200 S N 0.199 115.916 115.700 0.029 0.000 2.368 200 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 200 S C 2.007 176.618 174.600 0.018 0.000 1.030 200 S CA 1.105 59.312 58.200 0.011 0.000 0.999 200 S CB -0.042 63.134 63.200 -0.040 0.000 0.844 200 S HN 0.097 nan 8.310 nan 0.000 0.459 201 V N 2.084 121.988 119.914 -0.016 0.000 2.295 201 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 201 V C 2.811 178.943 176.094 0.063 0.000 1.049 201 V CA 1.795 64.103 62.300 0.012 0.000 1.024 201 V CB -1.332 30.501 31.823 0.016 0.000 0.648 201 V HN 0.591 nan 8.190 nan 0.000 0.447 202 A N -1.131 121.730 122.820 0.067 0.000 1.933 202 A HA -0.278 4.041 4.320 -0.000 0.000 0.218 202 A C 2.158 179.788 177.584 0.076 0.000 1.175 202 A CA 2.105 54.181 52.037 0.064 0.000 0.628 202 A CB -0.781 18.253 19.000 0.057 0.000 0.814 202 A HN 0.652 nan 8.150 nan 0.000 0.444 203 Y N 0.400 120.713 120.300 0.023 0.000 2.145 203 Y HA -0.094 4.456 4.550 -0.000 0.000 0.286 203 Y C 2.661 178.598 175.900 0.063 0.000 1.145 203 Y CA 1.497 59.657 58.100 0.100 0.000 1.148 203 Y CB -0.333 38.194 38.460 0.112 0.000 0.981 203 Y HN 0.314 nan 8.280 nan 0.000 0.507 204 A N 0.070 122.943 122.820 0.088 0.000 1.930 204 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 204 A C 2.204 179.696 177.584 -0.152 0.000 1.175 204 A CA 1.621 53.468 52.037 -0.316 0.000 0.627 204 A CB -1.067 17.228 19.000 -1.176 0.000 0.815 204 A HN 0.564 nan 8.150 nan 0.000 0.443 205 L N -0.990 120.263 121.223 0.049 0.000 2.131 205 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 205 L C 2.956 179.824 176.870 -0.002 0.000 1.092 205 L CA 1.063 56.012 54.840 0.181 0.000 0.759 205 L CB -0.394 41.746 42.059 0.135 0.000 0.903 205 L HN 0.449 nan 8.230 nan 0.000 0.435 206 A N -1.731 120.963 122.820 -0.210 0.000 2.021 206 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 206 A C 0.944 178.092 177.584 -0.726 0.000 1.163 206 A CA 0.701 52.435 52.037 -0.506 0.000 0.676 206 A CB -0.118 18.443 19.000 -0.730 0.000 0.818 206 A HN 0.450 nan 8.150 nan 0.000 0.453 207 H N -1.003 117.944 119.070 -0.205 0.000 2.439 207 H HA 0.177 4.732 4.556 -0.000 0.000 0.230 207 H C -2.110 173.198 175.328 -0.033 0.000 1.420 207 H CA -1.268 54.680 56.048 -0.167 0.000 1.305 207 H CB 0.303 29.849 29.762 -0.360 0.000 1.667 207 H HN 0.360 nan 8.280 nan 0.000 0.515 208 P HA -0.201 nan 4.420 nan 0.000 0.216 208 P C 1.491 179.064 177.300 0.455 0.000 1.150 208 P CA 1.188 64.544 63.100 0.427 0.000 0.837 208 P CB 0.710 32.776 31.700 0.609 0.000 0.786 209 E N 0.496 120.896 120.200 0.335 0.000 2.204 209 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 209 E C 2.012 178.684 176.600 0.120 0.000 0.990 209 E CA 1.005 57.588 56.400 0.305 0.000 0.821 209 E CB -0.489 29.315 29.700 0.173 0.000 0.750 209 E HN 0.313 nan 8.360 nan 0.000 0.477 210 E N -0.725 119.487 120.200 0.021 0.000 2.268 210 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 210 E C 1.542 177.780 176.600 -0.603 0.000 0.995 210 E CA 0.789 57.099 56.400 -0.151 0.000 0.836 210 E CB -0.002 29.694 29.700 -0.007 0.000 0.763 210 E HN 0.350 nan 8.360 nan 0.000 0.491 211 A N 0.531 123.005 122.820 -0.578 0.000 2.238 211 A HA 0.026 4.346 4.320 -0.000 0.000 0.210 211 A C 1.889 179.345 177.584 -0.213 0.000 1.179 211 A CA -0.047 51.548 52.037 -0.737 0.000 0.827 211 A CB -0.058 18.694 19.000 -0.414 0.000 0.856 211 A HN 0.153 nan 8.150 nan 0.000 0.488 212 L N 0.274 121.433 121.223 -0.106 0.000 2.012 212 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 212 L C 1.594 178.443 176.870 -0.035 0.000 1.073 212 L CA 2.436 57.229 54.840 -0.078 0.000 0.748 212 L CB -0.527 41.557 42.059 0.041 0.000 0.891 212 L HN 0.328 nan 8.230 nan 0.000 0.431 213 D N -1.606 118.795 120.400 0.001 0.000 2.123 213 D HA -0.274 4.366 4.640 -0.000 0.000 0.196 213 D C 2.036 178.409 176.300 0.121 0.000 0.992 213 D CA 1.746 55.775 54.000 0.049 0.000 0.833 213 D CB -0.302 40.536 40.800 0.063 0.000 0.954 213 D HN 0.557 nan 8.370 nan 0.000 0.455 214 Y N 0.560 120.875 120.300 0.026 0.000 2.200 214 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 214 Y C 2.456 178.474 175.900 0.197 0.000 1.137 214 Y CA 1.135 59.344 58.100 0.181 0.000 1.163 214 Y CB 0.015 38.660 38.460 0.308 0.000 0.988 214 Y HN -0.132 nan 8.280 nan 0.000 0.518 215 M N -0.373 119.272 119.600 0.076 0.000 2.086 215 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 215 M C 2.220 178.471 176.300 -0.082 0.000 1.067 215 M CA 1.764 57.040 55.300 -0.039 0.000 1.116 215 M CB -0.380 32.172 32.600 -0.080 0.000 1.348 215 M HN 0.184 nan 8.290 nan 0.000 0.407 216 R N 0.261 120.713 120.500 -0.079 0.000 2.081 216 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 216 R C 2.346 178.587 176.300 -0.099 0.000 1.131 216 R CA 1.497 57.548 56.100 -0.082 0.000 0.960 216 R CB -0.556 29.711 30.300 -0.056 0.000 0.856 216 R HN 0.386 nan 8.270 nan 0.000 0.436 217 A N 0.511 123.252 122.820 -0.131 0.000 1.978 217 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 217 A C 1.419 178.730 177.584 -0.455 0.000 1.170 217 A CA 1.344 53.221 52.037 -0.267 0.000 0.636 217 A CB -0.406 18.422 19.000 -0.286 0.000 0.810 217 A HN 0.339 nan 8.150 nan 0.000 0.448 218 H N -1.755 117.245 119.070 -0.117 0.000 2.575 218 H HA 0.455 5.011 4.556 -0.000 0.000 0.267 218 H C 0.493 175.763 175.328 -0.097 0.000 0.966 218 H CA 0.744 56.719 56.048 -0.123 0.000 1.165 218 H CB 0.324 29.965 29.762 -0.202 0.000 1.433 218 H HN 0.442 nan 8.280 nan 0.000 0.544 219 A N 1.221 124.019 122.820 -0.035 0.000 3.297 219 A HA 0.209 4.529 4.320 -0.000 0.000 0.304 219 A C 0.940 178.500 177.584 -0.039 0.000 0.963 219 A CA -0.458 51.557 52.037 -0.036 0.000 0.935 219 A CB 0.259 19.214 19.000 -0.075 0.000 1.093 219 A HN 0.150 nan 8.150 nan 0.000 0.480 220 Q N 0.046 119.825 119.800 -0.035 0.000 2.437 220 Q HA -0.101 4.239 4.340 -0.000 0.000 0.210 220 Q C 0.838 176.831 176.000 -0.011 0.000 0.972 220 Q CA 0.958 56.742 55.803 -0.031 0.000 0.903 220 Q CB 0.247 28.964 28.738 -0.035 0.000 0.967 220 Q HN 0.724 nan 8.270 nan 0.000 0.486 221 E N 0.033 120.234 120.200 0.003 0.000 2.478 221 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 221 E C 0.164 176.781 176.600 0.028 0.000 1.045 221 E CA 0.243 56.655 56.400 0.019 0.000 0.868 221 E CB 0.402 30.120 29.700 0.031 0.000 0.885 221 E HN 0.340 nan 8.360 nan 0.000 0.505 222 L N 1.897 123.129 121.223 0.016 0.000 2.307 222 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 222 L C 0.811 177.683 176.870 0.003 0.000 1.051 222 L CA -0.636 54.216 54.840 0.020 0.000 0.804 222 L CB 1.340 43.399 42.059 0.001 0.000 1.197 222 L HN -0.061 nan 8.230 nan 0.000 0.431 223 S N -0.054 115.657 115.700 0.018 0.000 2.603 223 S HA 0.086 4.556 4.470 -0.000 0.000 0.268 223 S C 0.504 175.103 174.600 -0.001 0.000 1.317 223 S CA -0.696 57.513 58.200 0.015 0.000 1.012 223 S CB 1.357 64.574 63.200 0.028 0.000 0.926 223 S HN 0.585 nan 8.310 nan 0.000 0.539 224 D N 0.789 121.200 120.400 0.018 0.000 2.144 224 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 224 D C 1.769 178.132 176.300 0.105 0.000 0.984 224 D CA 1.586 55.604 54.000 0.030 0.000 0.834 224 D CB -0.337 40.551 40.800 0.147 0.000 0.955 224 D HN 0.887 nan 8.370 nan 0.000 0.465 225 E N 0.308 120.571 120.200 0.105 0.000 2.085 225 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 225 E C 1.930 178.540 176.600 0.017 0.000 0.994 225 E CA 0.933 57.388 56.400 0.092 0.000 0.801 225 E CB 0.149 29.873 29.700 0.040 0.000 0.743 225 E HN 0.049 nan 8.360 nan 0.000 0.453 226 V N 1.102 121.009 119.914 -0.012 0.000 2.453 226 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 226 V C 2.347 178.405 176.094 -0.061 0.000 1.048 226 V CA 1.387 63.655 62.300 -0.054 0.000 1.049 226 V CB -0.336 31.522 31.823 0.058 0.000 0.672 226 V HN 0.331 nan 8.190 nan 0.000 0.457 227 I N -1.243 119.272 120.570 -0.092 0.000 2.163 227 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 227 I C 2.374 178.369 176.117 -0.202 0.000 1.085 227 I CA 2.153 63.332 61.300 -0.202 0.000 1.347 227 I CB -0.306 37.466 38.000 -0.379 0.000 1.044 227 I HN 0.357 nan 8.210 nan 0.000 0.408 228 W N 0.454 121.729 121.300 -0.042 0.000 2.388 228 W HA -0.133 4.527 4.660 -0.000 0.000 0.294 228 W C 2.715 179.175 176.519 -0.098 0.000 1.212 228 W CA 0.829 58.138 57.345 -0.060 0.000 1.271 228 W CB -0.284 29.138 29.460 -0.064 0.000 1.126 228 W HN 0.075 nan 8.180 nan 0.000 0.535 229 A N -0.678 122.130 122.820 -0.021 0.000 1.930 229 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 229 A C 1.571 179.004 177.584 -0.253 0.000 1.175 229 A CA 2.012 53.877 52.037 -0.287 0.000 0.627 229 A CB -1.186 17.350 19.000 -0.774 0.000 0.815 229 A HN 0.497 nan 8.150 nan 0.000 0.443 230 H N 0.044 118.978 119.070 -0.227 0.000 2.321 230 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 230 H C 2.055 177.515 175.328 0.221 0.000 1.087 230 H CA 2.630 58.819 56.048 0.234 0.000 1.319 230 H CB -0.003 29.938 29.762 0.298 0.000 1.379 230 H HN 0.294 nan 8.280 nan 0.000 0.501 231 V N -1.454 118.596 119.914 0.226 0.000 2.515 231 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 231 V C 2.369 178.447 176.094 -0.026 0.000 1.058 231 V CA 2.248 64.548 62.300 -0.001 0.000 1.064 231 V CB -0.910 30.659 31.823 -0.423 0.000 0.675 231 V HN 0.587 nan 8.190 nan 0.000 0.461 232 H N 0.964 120.020 119.070 -0.023 0.000 2.387 232 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 232 H C 2.194 177.503 175.328 -0.032 0.000 1.090 232 H CA 2.257 58.290 56.048 -0.025 0.000 1.332 232 H CB -0.078 29.677 29.762 -0.011 0.000 1.386 232 H HN 0.514 nan 8.280 nan 0.000 0.516 233 T N -0.081 114.441 114.554 -0.053 0.000 2.812 233 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 233 T C 1.397 175.919 174.700 -0.296 0.000 1.042 233 T CA 1.185 63.161 62.100 -0.206 0.000 1.140 233 T CB -0.291 68.442 68.868 -0.225 0.000 0.870 233 T HN 0.382 nan 8.240 nan 0.000 0.445 234 Y N 0.494 120.770 120.300 -0.040 0.000 2.500 234 Y HA 0.344 4.894 4.550 -0.000 0.000 0.270 234 Y C 0.691 176.589 175.900 -0.003 0.000 1.134 234 Y CA -0.551 57.527 58.100 -0.037 0.000 1.293 234 Y CB 0.328 38.743 38.460 -0.076 0.000 1.063 234 Y HN -0.067 nan 8.280 nan 0.000 0.534 235 V N 2.760 122.728 119.914 0.091 0.000 2.370 235 V HA 0.352 4.471 4.120 -0.000 0.000 0.283 235 V C -0.572 175.538 176.094 0.027 0.000 1.023 235 V CA -0.616 61.726 62.300 0.070 0.000 0.857 235 V CB 0.794 32.623 31.823 0.011 0.000 0.985 235 V HN 0.429 nan 8.190 nan 0.000 0.443 236 N N 4.008 122.755 118.700 0.079 0.000 3.522 236 N HA 0.549 5.289 4.740 -0.000 0.000 0.328 236 N C 0.783 176.314 175.510 0.036 0.000 1.623 236 N CA -0.157 52.920 53.050 0.046 0.000 0.812 236 N CB 0.940 39.476 38.487 0.082 0.000 2.008 236 N HN 0.373 nan 8.380 nan 0.000 0.601 237 A N -0.451 122.329 122.820 -0.066 0.000 1.978 237 A HA 0.002 4.321 4.320 -0.000 0.000 0.220 237 A C 1.495 178.967 177.584 -0.186 0.000 1.170 237 A CA 1.273 53.199 52.037 -0.186 0.000 0.636 237 A CB -1.326 17.462 19.000 -0.354 0.000 0.810 237 A HN 0.519 nan 8.150 nan 0.000 0.448 238 F N 0.582 120.536 119.950 0.008 0.000 2.365 238 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 238 F C 2.535 178.353 175.800 0.028 0.000 1.090 238 F CA 1.172 59.179 58.000 0.012 0.000 1.408 238 F CB -0.184 38.831 39.000 0.026 0.000 1.060 238 F HN 0.119 nan 8.300 nan 0.000 0.534 239 S N 0.154 115.968 115.700 0.190 0.000 2.428 239 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 239 S C 2.025 176.667 174.600 0.071 0.000 1.014 239 S CA 0.691 58.967 58.200 0.127 0.000 0.957 239 S CB -0.223 63.047 63.200 0.117 0.000 0.784 239 S HN 0.335 nan 8.310 nan 0.000 0.499 240 L N 0.231 121.481 121.223 0.045 0.000 2.127 240 L HA 0.178 4.518 4.340 -0.000 0.000 0.203 240 L C 0.230 177.105 176.870 0.009 0.000 1.080 240 L CA 0.735 55.586 54.840 0.018 0.000 0.768 240 L CB 0.156 42.214 42.059 -0.003 0.000 0.924 240 L HN 0.224 nan 8.230 nan 0.000 0.444 241 D N -2.493 117.906 120.400 -0.001 0.000 2.937 241 D HA 0.139 4.779 4.640 -0.000 0.000 0.215 241 D C 0.714 177.010 176.300 -0.006 0.000 1.274 241 D CA -0.246 53.741 54.000 -0.022 0.000 0.869 241 D CB 1.576 42.346 40.800 -0.051 0.000 1.675 241 D HN -0.109 nan 8.370 nan 0.000 0.538 242 V N 2.078 121.972 119.914 -0.033 0.000 2.469 242 V HA 0.244 4.364 4.120 -0.000 0.000 0.251 242 V C 1.410 177.538 176.094 0.056 0.000 1.064 242 V CA 1.328 63.646 62.300 0.029 0.000 1.066 242 V CB -1.791 29.853 31.823 -0.299 0.000 0.667 242 V HN 1.008 nan 8.190 nan 0.000 0.461 243 G N 0.248 109.002 108.800 -0.077 0.000 2.877 243 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.279 243 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.279 243 G C 0.540 175.422 174.900 -0.031 0.000 1.431 243 G CA 0.381 45.447 45.100 -0.056 0.000 0.883 243 G HN 0.614 nan 8.290 nan 0.000 0.547 244 E N 0.007 120.199 120.200 -0.013 0.000 2.077 244 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 244 E C 2.121 178.747 176.600 0.044 0.000 0.989 244 E CA 2.157 58.562 56.400 0.007 0.000 0.800 244 E CB -0.200 29.502 29.700 0.004 0.000 0.746 244 E HN 0.721 nan 8.360 nan 0.000 0.452 245 E N -0.644 119.609 120.200 0.089 0.000 2.107 245 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 245 E C 2.014 178.705 176.600 0.152 0.000 0.982 245 E CA 0.869 57.349 56.400 0.134 0.000 0.809 245 E CB -0.313 29.505 29.700 0.197 0.000 0.756 245 E HN 0.351 nan 8.360 nan 0.000 0.459 246 G N 0.954 109.896 108.800 0.235 0.000 2.440 246 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 246 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 246 G C 1.306 176.211 174.900 0.010 0.000 1.154 246 G CA 0.852 46.014 45.100 0.104 0.000 0.767 246 G HN 0.303 nan 8.290 nan 0.000 0.552 247 E N 0.114 120.317 120.200 0.005 0.000 2.077 247 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 247 E C 2.757 179.403 176.600 0.077 0.000 0.989 247 E CA 0.519 56.959 56.400 0.067 0.000 0.800 247 E CB -0.121 29.603 29.700 0.039 0.000 0.746 247 E HN 0.343 nan 8.360 nan 0.000 0.452 248 R N 0.387 120.920 120.500 0.055 0.000 2.096 248 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 248 R C 2.371 178.703 176.300 0.054 0.000 1.127 248 R CA 1.066 57.196 56.100 0.050 0.000 0.968 248 R CB -0.258 30.067 30.300 0.042 0.000 0.861 248 R HN 0.103 nan 8.270 nan 0.000 0.440 249 A N 0.597 123.446 122.820 0.049 0.000 1.898 249 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 249 A C 2.329 179.932 177.584 0.032 0.000 1.181 249 A CA 1.257 53.351 52.037 0.095 0.000 0.620 249 A CB -0.447 18.576 19.000 0.038 0.000 0.819 249 A HN 0.110 nan 8.150 nan 0.000 0.442 250 V N -0.120 119.719 119.914 -0.126 0.000 2.358 250 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 250 V C 3.047 178.952 176.094 -0.315 0.000 1.047 250 V CA 1.823 63.907 62.300 -0.359 0.000 1.035 250 V CB -1.196 30.419 31.823 -0.347 0.000 0.658 250 V HN 0.610 nan 8.190 nan 0.000 0.452 251 A N 0.415 123.175 122.820 -0.098 0.000 1.908 251 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 251 A C 2.308 179.950 177.584 0.096 0.000 1.181 251 A CA 2.245 54.279 52.037 -0.006 0.000 0.627 251 A CB -0.521 18.508 19.000 0.048 0.000 0.818 251 A HN 0.460 nan 8.150 nan 0.000 0.445 252 R N -0.409 120.174 120.500 0.138 0.000 2.075 252 R HA -0.047 4.292 4.340 -0.000 0.000 0.232 252 R C 1.874 178.426 176.300 0.419 0.000 1.126 252 R CA 1.652 57.890 56.100 0.231 0.000 0.963 252 R CB -1.016 29.398 30.300 0.190 0.000 0.858 252 R HN 0.418 nan 8.270 nan 0.000 0.435 253 L N -0.255 121.233 121.223 0.442 0.000 2.042 253 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 253 L C 2.031 179.236 176.870 0.558 0.000 1.076 253 L CA 1.798 56.930 54.840 0.487 0.000 0.749 253 L CB -0.452 41.712 42.059 0.174 0.000 0.893 253 L HN 0.275 nan 8.230 nan 0.000 0.432 254 F N -1.190 118.833 119.950 0.121 0.000 2.259 254 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 254 F C 2.429 178.278 175.800 0.082 0.000 1.088 254 F CA 0.176 58.200 58.000 0.039 0.000 1.358 254 F CB -0.381 38.610 39.000 -0.016 0.000 1.040 254 F HN 0.242 nan 8.300 nan 0.000 0.505 255 A N 0.277 123.285 122.820 0.313 0.000 1.902 255 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 255 A C 2.053 179.779 177.584 0.236 0.000 1.181 255 A CA 1.451 53.617 52.037 0.216 0.000 0.623 255 A CB -0.473 18.630 19.000 0.172 0.000 0.818 255 A HN 0.199 nan 8.150 nan 0.000 0.443 256 E N 0.032 120.434 120.200 0.337 0.000 2.106 256 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 256 E C 2.304 179.164 176.600 0.434 0.000 0.984 256 E CA 1.206 57.840 56.400 0.390 0.000 0.806 256 E CB -0.621 29.395 29.700 0.527 0.000 0.750 256 E HN 0.584 nan 8.360 nan 0.000 0.458 257 A N 1.445 124.500 122.820 0.391 0.000 1.873 257 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 257 A C 2.057 179.701 177.584 0.099 0.000 1.186 257 A CA 1.449 53.584 52.037 0.162 0.000 0.616 257 A CB -0.452 18.381 19.000 -0.279 0.000 0.823 257 A HN 0.198 nan 8.150 nan 0.000 0.442 258 E N -0.171 120.076 120.200 0.077 0.000 2.110 258 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 258 E C 2.147 178.794 176.600 0.078 0.000 0.988 258 E CA 0.916 57.347 56.400 0.051 0.000 0.804 258 E CB -0.288 29.444 29.700 0.053 0.000 0.745 258 E HN 0.616 nan 8.360 nan 0.000 0.458 259 A N 0.928 123.817 122.820 0.115 0.000 2.125 259 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 259 A C 1.797 179.443 177.584 0.103 0.000 1.156 259 A CA 1.023 53.123 52.037 0.104 0.000 0.671 259 A CB -0.136 18.934 19.000 0.117 0.000 0.794 259 A HN 0.051 nan 8.150 nan 0.000 0.459 260 R N -1.745 118.831 120.500 0.127 0.000 2.509 260 R HA 0.286 4.626 4.340 -0.000 0.000 0.300 260 R C 1.047 177.401 176.300 0.090 0.000 0.985 260 R CA 0.458 56.631 56.100 0.121 0.000 1.092 260 R CB 0.243 30.652 30.300 0.182 0.000 1.237 260 R HN 0.542 nan 8.270 nan 0.000 0.546 261 G N 1.243 110.081 108.800 0.064 0.000 2.203 261 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.263 261 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.263 261 G C 0.592 175.507 174.900 0.025 0.000 1.012 261 G CA 0.237 45.358 45.100 0.036 0.000 0.749 261 G HN 0.325 nan 8.290 nan 0.000 0.512 262 L N -0.874 120.365 121.223 0.028 0.000 2.341 262 L HA 0.497 4.837 4.340 -0.000 0.000 0.214 262 L C 1.552 178.371 176.870 -0.086 0.000 1.115 262 L CA 1.102 55.940 54.840 -0.004 0.000 0.820 262 L CB -0.036 42.036 42.059 0.022 0.000 0.944 262 L HN 0.592 nan 8.230 nan 0.000 0.452 263 A N -0.477 122.276 122.820 -0.112 0.000 2.515 263 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 263 A C -0.948 176.567 177.584 -0.115 0.000 1.059 263 A CA -0.378 51.555 52.037 -0.173 0.000 0.698 263 A CB 1.175 19.975 19.000 -0.333 0.000 1.289 263 A HN -0.007 nan 8.150 nan 0.000 0.404 264 A N 2.712 125.465 122.820 -0.112 0.000 2.309 264 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 264 A C -2.086 175.457 177.584 -0.068 0.000 1.165 264 A CA -1.452 50.544 52.037 -0.069 0.000 0.821 264 A CB -0.267 18.700 19.000 -0.055 0.000 1.102 264 A HN 0.655 nan 8.150 nan 0.000 0.500 265 P HA 0.275 nan 4.420 nan 0.000 0.271 265 P C -0.291 177.001 177.300 -0.014 0.000 1.233 265 P CA -0.028 63.066 63.100 -0.011 0.000 0.789 265 P CB 1.138 32.845 31.700 0.011 0.000 0.951 266 S N 0.092 115.794 115.700 0.003 0.000 2.537 266 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 266 S C -2.130 172.484 174.600 0.025 0.000 1.142 266 S CA -0.993 57.209 58.200 0.005 0.000 0.870 266 S CB 1.264 64.457 63.200 -0.012 0.000 1.112 266 S HN 0.382 nan 8.310 nan 0.000 0.466 267 P HA 0.184 nan 4.420 nan 0.000 0.251 267 P C -0.228 177.098 177.300 0.043 0.000 1.223 267 P CA -0.155 62.966 63.100 0.034 0.000 0.796 267 P CB 0.138 31.855 31.700 0.028 0.000 1.068 268 R N 1.493 122.018 120.500 0.042 0.000 2.537 268 R HA 0.261 4.601 4.340 -0.000 0.000 0.280 268 R C -2.048 174.295 176.300 0.071 0.000 1.058 268 R CA -1.420 54.712 56.100 0.054 0.000 1.057 268 R CB -0.674 29.659 30.300 0.054 0.000 0.973 268 R HN 0.131 nan 8.270 nan 0.000 0.438 269 P HA -0.042 nan 4.420 nan 0.000 0.267 269 P C 0.406 177.769 177.300 0.105 0.000 1.200 269 P CA 0.087 63.250 63.100 0.106 0.000 0.772 269 P CB 0.586 32.358 31.700 0.120 0.000 0.855 270 L N 0.570 121.845 121.223 0.086 0.000 2.156 270 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 270 L C 0.576 177.279 176.870 -0.277 0.000 1.095 270 L CA 1.104 55.910 54.840 -0.057 0.000 0.770 270 L CB -0.264 41.685 42.059 -0.183 0.000 0.914 270 L HN 0.335 nan 8.230 nan 0.000 0.439 271 F N -2.324 117.742 119.950 0.193 0.000 2.579 271 F HA 0.412 4.939 4.527 -0.000 0.000 0.324 271 F C 0.505 176.374 175.800 0.114 0.000 1.058 271 F CA -1.041 57.049 58.000 0.151 0.000 0.944 271 F CB 1.131 40.205 39.000 0.124 0.000 1.245 271 F HN -0.463 nan 8.300 nan 0.000 0.477 272 V N 0.000 120.087 119.914 0.289 0.000 2.409 272 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 272 V CA 0.000 62.410 62.300 0.184 0.000 1.235 272 V CB 0.000 31.915 31.823 0.154 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556