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 2w7w_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFELPALPFA KDALEPHISA ETLDYHHGKH HNTYVVKLNG LIPGTEFEGK DATA SEQUENCE TLEEIIKTST GGVFNNAAQI WNHTFYWNCL APNAGGQPTG AVAAAIDAAF DATA SEQUENCE GSFEEFKAKF TDSAINNFGS SWTWLVKNAD GSLAIVNTSN AATPLTDEGV DATA SEQUENCE TPLLTVDLWE HAYYIDFRNV RPDYMGAFWS LVNWSFVEEN LAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.422 174.600 -0.297 0.000 1.055 2 S CA 0.000 58.072 58.200 -0.214 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 3 F N 2.642 122.608 119.950 0.028 0.000 2.410 3 F HA 0.578 5.100 4.527 -0.008 0.000 0.334 3 F C 1.270 177.072 175.800 0.003 0.000 1.134 3 F CA -0.126 57.889 58.000 0.024 0.000 1.227 3 F CB 0.747 39.770 39.000 0.038 0.000 1.194 3 F HN 0.627 nan 8.300 nan 0.000 0.571 4 E N 0.820 121.134 120.200 0.189 0.000 2.263 4 E HA 0.395 4.741 4.350 -0.008 0.000 0.264 4 E C -1.444 175.178 176.600 0.037 0.000 0.923 4 E CA -1.399 55.045 56.400 0.073 0.000 0.802 4 E CB 2.231 31.951 29.700 0.034 0.000 1.228 4 E HN 0.345 nan 8.360 nan 0.000 0.417 5 L N 3.392 124.584 121.223 -0.052 0.000 2.500 5 L HA 0.209 4.544 4.340 -0.008 0.000 0.272 5 L C -2.375 174.437 176.870 -0.096 0.000 1.149 5 L CA -1.108 53.631 54.840 -0.168 0.000 0.897 5 L CB -0.261 41.659 42.059 -0.232 0.000 1.178 5 L HN 0.274 nan 8.230 nan 0.000 0.473 6 P HA 0.239 nan 4.420 nan 0.000 0.268 6 P C -0.835 176.514 177.300 0.083 0.000 1.204 6 P CA -0.239 62.877 63.100 0.028 0.000 0.768 6 P CB 0.644 32.403 31.700 0.099 0.000 0.842 7 A N 3.729 126.547 122.820 -0.004 0.000 2.445 7 A HA 0.204 4.520 4.320 -0.008 0.000 0.242 7 A C 0.249 177.648 177.584 -0.309 0.000 1.075 7 A CA -0.395 51.586 52.037 -0.093 0.000 0.777 7 A CB -0.294 18.639 19.000 -0.111 0.000 1.013 7 A HN 0.590 nan 8.150 nan 0.000 0.493 8 L N 2.996 123.812 121.223 -0.678 0.000 2.456 8 L HA 0.159 4.494 4.340 -0.008 0.000 0.272 8 L C -0.911 175.486 176.870 -0.788 0.000 1.189 8 L CA -1.190 53.029 54.840 -1.036 0.000 0.846 8 L CB 0.969 42.243 42.059 -1.308 0.000 1.111 8 L HN 0.636 nan 8.230 nan 0.000 0.475 9 P HA 0.016 nan 4.420 nan 0.000 0.249 9 P C -0.787 176.265 177.300 -0.413 0.000 1.241 9 P CA 0.589 63.354 63.100 -0.559 0.000 0.781 9 P CB -0.107 31.364 31.700 -0.381 0.000 1.088 10 F N -2.500 117.339 119.950 -0.186 0.000 2.711 10 F HA 0.759 5.281 4.527 -0.008 0.000 0.313 10 F C -0.388 175.319 175.800 -0.155 0.000 1.141 10 F CA -2.554 55.360 58.000 -0.143 0.000 0.941 10 F CB 0.130 39.055 39.000 -0.125 0.000 1.349 10 F HN -0.210 nan 8.300 nan 0.000 0.464 11 A N 1.253 124.164 122.820 0.151 0.000 2.386 11 A HA 0.384 4.699 4.320 -0.008 0.000 0.246 11 A C 1.219 178.870 177.584 0.112 0.000 1.089 11 A CA -0.455 51.618 52.037 0.061 0.000 0.790 11 A CB 0.280 19.299 19.000 0.031 0.000 1.042 11 A HN 0.772 nan 8.150 nan 0.000 0.497 12 K N 0.467 120.885 120.400 0.030 0.000 2.209 12 K HA -0.129 4.186 4.320 -0.008 0.000 0.204 12 K C 0.605 177.235 176.600 0.051 0.000 1.048 12 K CA 1.767 58.075 56.287 0.034 0.000 0.940 12 K CB -0.179 32.320 32.500 -0.003 0.000 0.729 12 K HN 0.882 nan 8.250 nan 0.000 0.451 13 D N -1.315 119.104 120.400 0.032 0.000 2.402 13 D HA 0.107 4.742 4.640 -0.008 0.000 0.216 13 D C 1.128 177.426 176.300 -0.003 0.000 1.128 13 D CA 0.112 54.120 54.000 0.014 0.000 0.833 13 D CB 0.142 40.944 40.800 0.004 0.000 0.971 13 D HN -0.062 nan 8.370 nan 0.000 0.503 14 A N 0.359 123.176 122.820 -0.005 0.000 2.066 14 A HA 0.077 4.392 4.320 -0.008 0.000 0.218 14 A C 1.910 179.418 177.584 -0.128 0.000 1.157 14 A CA 0.578 52.579 52.037 -0.060 0.000 0.670 14 A CB -0.415 18.556 19.000 -0.049 0.000 0.804 14 A HN 0.353 nan 8.150 nan 0.000 0.453 15 L N -0.154 120.991 121.223 -0.131 0.000 2.667 15 L HA 0.155 4.491 4.340 -0.008 0.000 0.232 15 L C -0.031 176.856 176.870 0.030 0.000 1.138 15 L CA -0.367 54.415 54.840 -0.097 0.000 0.921 15 L CB -0.120 41.848 42.059 -0.152 0.000 1.180 15 L HN 0.238 nan 8.230 nan 0.000 0.487 16 E N 2.082 122.275 120.200 -0.012 0.000 2.398 16 E HA 0.063 4.409 4.350 -0.008 0.000 0.263 16 E C -1.499 175.012 176.600 -0.148 0.000 1.046 16 E CA -1.171 55.199 56.400 -0.052 0.000 0.908 16 E CB 0.771 30.446 29.700 -0.041 0.000 0.963 16 E HN 0.008 nan 8.360 nan 0.000 0.431 17 P HA 0.032 nan 4.420 nan 0.000 0.257 17 P C 0.583 177.770 177.300 -0.190 0.000 1.281 17 P CA 0.527 63.490 63.100 -0.230 0.000 0.826 17 P CB 0.218 31.787 31.700 -0.219 0.000 1.237 18 H N 0.071 119.193 119.070 0.087 0.000 2.333 18 H HA 0.166 4.717 4.556 -0.008 0.000 0.302 18 H C 0.958 176.442 175.328 0.261 0.000 1.075 18 H CA 0.831 56.992 56.048 0.190 0.000 1.348 18 H CB 0.232 30.080 29.762 0.144 0.000 1.393 18 H HN 0.192 nan 8.280 nan 0.000 0.509 19 I N 1.848 122.597 120.570 0.298 0.000 2.466 19 I HA 0.089 4.254 4.170 -0.008 0.000 0.289 19 I C 0.162 176.372 176.117 0.154 0.000 1.026 19 I CA -0.644 60.823 61.300 0.278 0.000 1.078 19 I CB 2.033 40.247 38.000 0.356 0.000 1.249 19 I HN 0.092 nan 8.210 nan 0.000 0.429 20 S N 4.325 120.094 115.700 0.116 0.000 2.614 20 S HA 0.415 4.881 4.470 -0.008 0.000 0.265 20 S C 1.182 175.846 174.600 0.107 0.000 1.303 20 S CA -0.096 58.149 58.200 0.074 0.000 1.000 20 S CB 1.729 64.952 63.200 0.039 0.000 0.935 20 S HN 0.732 nan 8.310 nan 0.000 0.551 21 A N 0.346 123.212 122.820 0.075 0.000 1.972 21 A HA -0.099 4.216 4.320 -0.008 0.000 0.219 21 A C 2.110 179.758 177.584 0.108 0.000 1.169 21 A CA 1.659 53.742 52.037 0.077 0.000 0.635 21 A CB -1.101 17.925 19.000 0.043 0.000 0.810 21 A HN 1.013 nan 8.150 nan 0.000 0.446 22 E N -0.752 119.522 120.200 0.123 0.000 2.077 22 E HA -0.160 4.185 4.350 -0.008 0.000 0.193 22 E C 1.923 178.702 176.600 0.297 0.000 0.989 22 E CA 1.605 58.120 56.400 0.191 0.000 0.800 22 E CB -0.164 29.643 29.700 0.179 0.000 0.746 22 E HN 0.518 nan 8.360 nan 0.000 0.452 23 T N 1.319 116.025 114.554 0.255 0.000 2.708 23 T HA -0.117 4.228 4.350 -0.008 0.000 0.266 23 T C 1.845 176.788 174.700 0.404 0.000 1.037 23 T CA 1.168 63.465 62.100 0.328 0.000 1.146 23 T CB -0.166 68.880 68.868 0.297 0.000 0.865 23 T HN 0.160 nan 8.240 nan 0.000 0.435 24 L N 0.845 122.250 121.223 0.303 0.000 2.083 24 L HA -0.134 4.201 4.340 -0.008 0.000 0.209 24 L C 2.490 179.460 176.870 0.167 0.000 1.083 24 L CA 1.128 56.096 54.840 0.213 0.000 0.752 24 L CB -0.630 41.485 42.059 0.093 0.000 0.899 24 L HN 0.167 nan 8.230 nan 0.000 0.433 25 D N -0.616 119.861 120.400 0.128 0.000 2.123 25 D HA -0.208 4.427 4.640 -0.008 0.000 0.196 25 D C 2.059 178.328 176.300 -0.051 0.000 0.992 25 D CA 1.664 55.662 54.000 -0.002 0.000 0.833 25 D CB -0.131 40.612 40.800 -0.095 0.000 0.954 25 D HN 0.339 nan 8.370 nan 0.000 0.455 26 Y N -0.550 119.848 120.300 0.164 0.000 2.231 26 Y HA -0.019 4.526 4.550 -0.008 0.000 0.294 26 Y C 2.540 178.657 175.900 0.363 0.000 1.120 26 Y CA 1.047 59.262 58.100 0.191 0.000 1.141 26 Y CB -0.403 38.172 38.460 0.191 0.000 1.022 26 Y HN 0.166 nan 8.280 nan 0.000 0.523 27 H N -1.497 117.866 119.070 0.489 0.000 2.326 27 H HA -0.196 4.355 4.556 -0.008 0.000 0.301 27 H C 2.341 178.005 175.328 0.560 0.000 1.081 27 H CA 1.472 57.834 56.048 0.522 0.000 1.334 27 H CB 0.037 30.205 29.762 0.677 0.000 1.385 27 H HN 0.359 nan 8.280 nan 0.000 0.504 28 H N -0.519 118.787 119.070 0.394 0.000 2.306 28 H HA -0.035 4.517 4.556 -0.008 0.000 0.307 28 H C 2.295 177.682 175.328 0.099 0.000 1.061 28 H CA 1.176 57.335 56.048 0.185 0.000 1.359 28 H CB -0.231 29.309 29.762 -0.371 0.000 1.407 28 H HN 0.475 nan 8.280 nan 0.000 0.517 29 G N 0.846 109.629 108.800 -0.029 0.000 2.432 29 G HA2 -0.171 3.784 3.960 -0.008 0.000 0.219 29 G HA3 -0.171 3.784 3.960 -0.008 0.000 0.219 29 G C 1.616 176.417 174.900 -0.165 0.000 1.135 29 G CA 0.473 45.479 45.100 -0.157 0.000 0.767 29 G HN 0.300 nan 8.290 nan 0.000 0.550 30 K N -0.748 119.595 120.400 -0.094 0.000 2.313 30 K HA 0.186 4.501 4.320 -0.008 0.000 0.215 30 K C 2.067 178.543 176.600 -0.208 0.000 1.109 30 K CA 0.233 56.421 56.287 -0.166 0.000 0.895 30 K CB -0.649 31.742 32.500 -0.181 0.000 1.234 30 K HN 0.229 nan 8.250 nan 0.000 0.463 31 H N 0.688 119.682 119.070 -0.126 0.000 2.276 31 H HA -0.083 4.468 4.556 -0.008 0.000 0.301 31 H C 2.219 177.329 175.328 -0.364 0.000 1.073 31 H CA 1.729 57.580 56.048 -0.328 0.000 1.311 31 H CB -0.229 29.306 29.762 -0.378 0.000 1.379 31 H HN 0.414 nan 8.280 nan 0.000 0.494 32 H N 0.651 119.659 119.070 -0.104 0.000 2.319 32 H HA -0.131 4.420 4.556 -0.008 0.000 0.299 32 H C 2.443 177.728 175.328 -0.072 0.000 1.092 32 H CA 0.906 56.919 56.048 -0.057 0.000 1.302 32 H CB 0.214 30.041 29.762 0.108 0.000 1.373 32 H HN 0.288 nan 8.280 nan 0.000 0.497 33 N N -0.326 118.315 118.700 -0.098 0.000 2.166 33 N HA -0.136 4.599 4.740 -0.008 0.000 0.186 33 N C 1.479 176.918 175.510 -0.118 0.000 1.019 33 N CA 1.692 54.645 53.050 -0.161 0.000 0.856 33 N CB -0.036 38.331 38.487 -0.199 0.000 0.993 33 N HN 0.324 nan 8.380 nan 0.000 0.426 34 T N 0.213 114.650 114.554 -0.195 0.000 2.788 34 T HA -0.107 4.238 4.350 -0.008 0.000 0.268 34 T C 1.373 175.976 174.700 -0.161 0.000 1.044 34 T CA 1.009 62.975 62.100 -0.224 0.000 1.139 34 T CB -0.357 68.307 68.868 -0.340 0.000 0.867 34 T HN 0.298 nan 8.240 nan 0.000 0.454 35 Y N 1.217 121.509 120.300 -0.014 0.000 2.165 35 Y HA -0.117 4.428 4.550 -0.007 0.000 0.286 35 Y C 2.577 178.477 175.900 0.000 0.000 1.155 35 Y CA -0.030 58.071 58.100 0.002 0.000 1.164 35 Y CB -1.302 37.169 38.460 0.018 0.000 0.978 35 Y HN 0.023 nan 8.280 nan 0.000 0.513 36 V N -0.999 119.000 119.914 0.141 0.000 2.255 36 V HA -0.286 3.830 4.120 -0.008 0.000 0.247 36 V C 2.347 178.492 176.094 0.084 0.000 1.051 36 V CA 1.761 64.115 62.300 0.089 0.000 1.018 36 V CB -1.091 30.756 31.823 0.041 0.000 0.641 36 V HN 0.238 nan 8.190 nan 0.000 0.445 37 V N -0.329 119.608 119.914 0.038 0.000 2.287 37 V HA -0.297 3.818 4.120 -0.008 0.000 0.248 37 V C 2.463 178.585 176.094 0.048 0.000 1.053 37 V CA 2.190 64.506 62.300 0.028 0.000 1.027 37 V CB -0.683 31.132 31.823 -0.014 0.000 0.646 37 V HN 0.548 nan 8.190 nan 0.000 0.447 38 K N -0.668 119.764 120.400 0.053 0.000 2.057 38 K HA -0.152 4.163 4.320 -0.008 0.000 0.206 38 K C 2.095 178.745 176.600 0.083 0.000 1.050 38 K CA 1.229 57.557 56.287 0.069 0.000 0.935 38 K CB -0.401 32.150 32.500 0.085 0.000 0.715 38 K HN 0.232 nan 8.250 nan 0.000 0.439 39 L N 2.332 123.609 121.223 0.090 0.000 1.990 39 L HA -0.217 4.118 4.340 -0.008 0.000 0.213 39 L C 1.500 178.450 176.870 0.133 0.000 1.072 39 L CA 1.827 56.716 54.840 0.081 0.000 0.755 39 L CB -0.729 41.348 42.059 0.030 0.000 0.889 39 L HN 0.170 nan 8.230 nan 0.000 0.432 40 N N -0.118 118.676 118.700 0.156 0.000 2.272 40 N HA -0.118 4.618 4.740 -0.008 0.000 0.185 40 N C 1.691 177.265 175.510 0.106 0.000 1.014 40 N CA 1.292 54.435 53.050 0.154 0.000 0.870 40 N CB -0.543 38.021 38.487 0.129 0.000 0.975 40 N HN 0.570 nan 8.380 nan 0.000 0.433 41 G N -0.204 108.649 108.800 0.088 0.000 2.539 41 G HA2 0.013 3.969 3.960 -0.008 0.000 0.215 41 G HA3 0.013 3.969 3.960 -0.008 0.000 0.215 41 G C 1.568 176.516 174.900 0.080 0.000 1.141 41 G CA -0.036 45.106 45.100 0.070 0.000 0.806 41 G HN 0.210 nan 8.290 nan 0.000 0.533 42 L N 0.738 122.016 121.223 0.093 0.000 2.249 42 L HA 0.224 4.559 4.340 -0.008 0.000 0.207 42 L C 2.647 179.599 176.870 0.137 0.000 1.090 42 L CA 0.381 55.283 54.840 0.102 0.000 0.802 42 L CB -0.145 41.966 42.059 0.087 0.000 0.947 42 L HN 0.346 nan 8.230 nan 0.000 0.453 43 I N -2.612 118.050 120.570 0.154 0.000 2.876 43 I HA 0.122 4.287 4.170 -0.008 0.000 0.264 43 I C -1.415 174.799 176.117 0.161 0.000 1.204 43 I CA -0.429 60.996 61.300 0.208 0.000 1.485 43 I CB -1.502 36.652 38.000 0.256 0.000 1.103 43 I HN 0.011 nan 8.210 nan 0.000 0.446 44 P HA 0.050 nan 4.420 nan 0.000 0.261 44 P C 0.865 178.208 177.300 0.071 0.000 1.183 44 P CA 1.802 64.948 63.100 0.077 0.000 0.761 44 P CB 0.344 32.080 31.700 0.060 0.000 0.785 45 G N 1.744 110.576 108.800 0.054 0.000 2.160 45 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.251 45 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.251 45 G C 0.283 175.205 174.900 0.036 0.000 1.008 45 G CA 0.448 45.571 45.100 0.038 0.000 0.724 45 G HN 0.803 nan 8.290 nan 0.000 0.514 46 T N -3.400 111.186 114.554 0.053 0.000 2.940 46 T HA 0.645 4.990 4.350 -0.008 0.000 0.288 46 T C 1.301 175.954 174.700 -0.077 0.000 1.045 46 T CA 0.265 62.377 62.100 0.021 0.000 1.018 46 T CB 1.618 70.575 68.868 0.148 0.000 1.151 46 T HN 0.498 nan 8.240 nan 0.000 0.529 47 E N 0.030 120.073 120.200 -0.261 0.000 2.393 47 E HA -0.141 4.204 4.350 -0.008 0.000 0.201 47 E C 0.674 177.059 176.600 -0.359 0.000 1.025 47 E CA 1.225 57.408 56.400 -0.361 0.000 0.856 47 E CB -0.692 28.706 29.700 -0.504 0.000 0.771 47 E HN 0.642 nan 8.360 nan 0.000 0.526 48 F N 1.509 121.496 119.950 0.061 0.000 2.664 48 F HA 0.176 4.696 4.527 -0.012 0.000 0.296 48 F C 1.122 176.978 175.800 0.092 0.000 1.125 48 F CA -0.074 57.975 58.000 0.083 0.000 1.444 48 F CB -0.146 38.912 39.000 0.096 0.000 1.114 48 F HN -0.041 nan 8.300 nan 0.000 0.576 49 E N 0.148 120.458 120.200 0.183 0.000 2.417 49 E HA 0.279 4.624 4.350 -0.008 0.000 0.261 49 E C 1.251 177.899 176.600 0.081 0.000 1.000 49 E CA 0.871 57.342 56.400 0.118 0.000 0.919 49 E CB 0.135 29.876 29.700 0.068 0.000 0.955 49 E HN 0.455 nan 8.360 nan 0.000 0.455 50 G N 4.117 112.953 108.800 0.059 0.000 2.268 50 G HA2 -0.238 3.718 3.960 -0.008 0.000 0.240 50 G HA3 -0.238 3.718 3.960 -0.008 0.000 0.240 50 G C 0.119 175.060 174.900 0.067 0.000 1.010 50 G CA 0.009 45.129 45.100 0.033 0.000 0.618 50 G HN 0.470 nan 8.290 nan 0.000 0.516 51 K N 2.049 122.532 120.400 0.138 0.000 2.258 51 K HA 0.439 4.754 4.320 -0.008 0.000 0.264 51 K C 1.161 177.905 176.600 0.239 0.000 1.007 51 K CA 0.491 56.886 56.287 0.181 0.000 0.941 51 K CB 0.649 33.294 32.500 0.242 0.000 0.966 51 K HN 0.570 nan 8.250 nan 0.000 0.480 52 T N -1.155 113.527 114.554 0.213 0.000 2.813 52 T HA 0.056 4.401 4.350 -0.008 0.000 0.297 52 T C 1.453 176.331 174.700 0.297 0.000 1.036 52 T CA -0.707 61.553 62.100 0.267 0.000 1.044 52 T CB 0.600 69.580 68.868 0.187 0.000 0.993 52 T HN 0.428 nan 8.240 nan 0.000 0.535 53 L N 0.846 122.257 121.223 0.313 0.000 2.012 53 L HA -0.037 4.298 4.340 -0.008 0.000 0.210 53 L C 2.677 179.550 176.870 0.006 0.000 1.073 53 L CA 1.874 56.737 54.840 0.037 0.000 0.748 53 L CB -0.920 41.109 42.059 -0.051 0.000 0.891 53 L HN 0.873 nan 8.230 nan 0.000 0.431 54 E N -0.712 119.522 120.200 0.057 0.000 2.110 54 E HA -0.240 4.105 4.350 -0.008 0.000 0.193 54 E C 2.028 178.606 176.600 -0.036 0.000 0.988 54 E CA 1.427 57.797 56.400 -0.050 0.000 0.804 54 E CB -0.075 29.619 29.700 -0.010 0.000 0.745 54 E HN 0.638 nan 8.360 nan 0.000 0.458 55 E N 0.544 120.771 120.200 0.046 0.000 2.072 55 E HA -0.154 4.191 4.350 -0.008 0.000 0.191 55 E C 2.115 178.775 176.600 0.100 0.000 0.985 55 E CA 0.721 57.165 56.400 0.073 0.000 0.801 55 E CB -0.030 29.736 29.700 0.110 0.000 0.750 55 E HN 0.253 nan 8.360 nan 0.000 0.452 56 I N 0.992 121.622 120.570 0.100 0.000 2.127 56 I HA -0.305 3.861 4.170 -0.008 0.000 0.241 56 I C 2.348 178.430 176.117 -0.058 0.000 1.075 56 I CA 1.159 62.491 61.300 0.053 0.000 1.334 56 I CB -0.297 37.684 38.000 -0.032 0.000 1.040 56 I HN 0.104 nan 8.210 nan 0.000 0.405 57 I N 0.689 121.183 120.570 -0.126 0.000 2.151 57 I HA -0.353 3.812 4.170 -0.008 0.000 0.243 57 I C 2.369 178.505 176.117 0.031 0.000 1.080 57 I CA 1.715 62.914 61.300 -0.168 0.000 1.339 57 I CB -0.417 37.380 38.000 -0.339 0.000 1.039 57 I HN 0.172 nan 8.210 nan 0.000 0.409 58 K N -0.277 120.118 120.400 -0.008 0.000 2.365 58 K HA -0.069 4.247 4.320 -0.008 0.000 0.199 58 K C 1.540 178.182 176.600 0.069 0.000 1.045 58 K CA 1.636 57.932 56.287 0.014 0.000 0.962 58 K CB -0.048 32.437 32.500 -0.025 0.000 0.759 58 K HN 0.516 nan 8.250 nan 0.000 0.469 59 T N -2.900 111.732 114.554 0.129 0.000 3.043 59 T HA 0.103 4.448 4.350 -0.008 0.000 0.272 59 T C 0.477 175.348 174.700 0.284 0.000 0.990 59 T CA -0.521 61.694 62.100 0.193 0.000 0.897 59 T CB 0.310 69.317 68.868 0.231 0.000 1.111 59 T HN 0.029 nan 8.240 nan 0.000 0.529 60 S N 1.292 117.108 115.700 0.194 0.000 2.739 60 S HA 0.850 5.315 4.470 -0.008 0.000 0.306 60 S C -0.111 174.555 174.600 0.110 0.000 1.115 60 S CA -0.273 57.996 58.200 0.116 0.000 0.985 60 S CB 1.890 64.884 63.200 -0.343 0.000 1.133 60 S HN 0.662 nan 8.310 nan 0.000 0.541 61 T N -3.209 111.395 114.554 0.084 0.000 2.778 61 T HA 0.814 5.160 4.350 -0.008 0.000 0.293 61 T C 0.826 175.578 174.700 0.087 0.000 1.144 61 T CA -0.094 62.019 62.100 0.022 0.000 1.010 61 T CB 0.621 69.476 68.868 -0.023 0.000 1.325 61 T HN 2.230 nan 8.240 nan 0.000 0.515 62 G N 0.412 109.253 108.800 0.068 0.000 2.574 62 G HA2 -0.087 3.869 3.960 -0.008 0.000 0.286 62 G HA3 -0.087 3.869 3.960 -0.008 0.000 0.286 62 G C 1.119 176.102 174.900 0.139 0.000 1.212 62 G CA 0.639 45.796 45.100 0.095 0.000 0.979 62 G HN 1.830 nan 8.290 nan 0.000 0.557 63 G N -1.004 107.861 108.800 0.108 0.000 2.432 63 G HA2 0.107 4.062 3.960 -0.008 0.000 0.219 63 G HA3 0.107 4.062 3.960 -0.008 0.000 0.219 63 G C 1.868 176.805 174.900 0.062 0.000 1.135 63 G CA 2.300 47.461 45.100 0.102 0.000 0.767 63 G HN 1.209 nan 8.290 nan 0.000 0.550 64 V N 0.283 120.203 119.914 0.011 0.000 2.295 64 V HA -0.117 3.998 4.120 -0.008 0.000 0.246 64 V C 2.284 178.300 176.094 -0.129 0.000 1.049 64 V CA 1.839 64.067 62.300 -0.119 0.000 1.024 64 V CB -0.627 30.995 31.823 -0.335 0.000 0.648 64 V HN 0.395 nan 8.190 nan 0.000 0.447 65 F N 1.739 121.583 119.950 -0.176 0.000 2.069 65 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 65 F C 2.379 178.123 175.800 -0.093 0.000 1.113 65 F CA 2.151 60.063 58.000 -0.146 0.000 1.214 65 F CB -0.438 38.502 39.000 -0.100 0.000 0.978 65 F HN 0.172 nan 8.300 nan 0.000 0.474 66 N N 0.869 119.645 118.700 0.126 0.000 2.061 66 N HA -0.227 4.509 4.740 -0.008 0.000 0.193 66 N C 1.409 176.842 175.510 -0.129 0.000 1.030 66 N CA 2.029 55.124 53.050 0.076 0.000 0.856 66 N CB -0.859 37.753 38.487 0.208 0.000 1.023 66 N HN 0.463 nan 8.380 nan 0.000 0.424 67 N N 0.322 118.979 118.700 -0.072 0.000 2.171 67 N HA 0.043 4.778 4.740 -0.008 0.000 0.184 67 N C 1.736 177.130 175.510 -0.193 0.000 1.021 67 N CA 1.137 54.155 53.050 -0.054 0.000 0.854 67 N CB -0.160 38.376 38.487 0.082 0.000 0.994 67 N HN 0.210 nan 8.380 nan 0.000 0.426 68 A N 0.985 123.643 122.820 -0.270 0.000 1.877 68 A HA 0.008 4.323 4.320 -0.008 0.000 0.216 68 A C 2.281 179.645 177.584 -0.366 0.000 1.186 68 A CA 1.766 53.604 52.037 -0.331 0.000 0.620 68 A CB -1.056 17.725 19.000 -0.365 0.000 0.822 68 A HN 0.324 nan 8.150 nan 0.000 0.443 69 A N -1.254 121.216 122.820 -0.583 0.000 1.902 69 A HA -0.174 4.141 4.320 -0.008 0.000 0.217 69 A C 2.102 179.471 177.584 -0.358 0.000 1.181 69 A CA 1.614 53.289 52.037 -0.604 0.000 0.623 69 A CB -0.478 17.848 19.000 -1.123 0.000 0.818 69 A HN 0.492 nan 8.150 nan 0.000 0.443 70 Q N -0.238 119.312 119.800 -0.417 0.000 2.170 70 Q HA -0.123 4.212 4.340 -0.008 0.000 0.203 70 Q C 2.095 178.003 176.000 -0.154 0.000 0.976 70 Q CA 1.297 56.833 55.803 -0.445 0.000 0.858 70 Q CB -0.443 27.517 28.738 -1.296 0.000 0.907 70 Q HN 0.808 nan 8.270 nan 0.000 0.433 71 I N -1.060 119.462 120.570 -0.081 0.000 2.142 71 I HA -0.271 3.894 4.170 -0.008 0.000 0.240 71 I C 2.223 178.467 176.117 0.212 0.000 1.078 71 I CA 1.337 62.745 61.300 0.180 0.000 1.343 71 I CB -0.450 37.603 38.000 0.088 0.000 1.046 71 I HN 0.246 nan 8.210 nan 0.000 0.405 72 W N 2.496 123.751 121.300 -0.075 0.000 2.354 72 W HA -0.232 4.426 4.660 -0.003 0.000 0.315 72 W C 2.515 178.994 176.519 -0.066 0.000 1.206 72 W CA 1.775 59.093 57.345 -0.046 0.000 1.290 72 W CB -0.275 29.105 29.460 -0.135 0.000 1.152 72 W HN 0.083 nan 8.180 nan 0.000 0.489 73 N N -0.533 118.227 118.700 0.100 0.000 2.061 73 N HA -0.248 4.487 4.740 -0.008 0.000 0.193 73 N C 1.296 176.531 175.510 -0.457 0.000 1.030 73 N CA 2.286 55.110 53.050 -0.376 0.000 0.856 73 N CB -1.099 36.728 38.487 -1.100 0.000 1.023 73 N HN 0.365 nan 8.380 nan 0.000 0.424 74 H N -0.349 118.512 119.070 -0.349 0.000 2.363 74 H HA 0.073 4.624 4.556 -0.008 0.000 0.301 74 H C 2.001 176.978 175.328 -0.585 0.000 1.074 74 H CA 1.612 57.311 56.048 -0.581 0.000 1.354 74 H CB -0.431 28.696 29.762 -1.058 0.000 1.397 74 H HN 0.147 nan 8.280 nan 0.000 0.516 75 T N 0.645 115.149 114.554 -0.083 0.000 2.665 75 T HA -0.224 4.121 4.350 -0.008 0.000 0.268 75 T C 1.752 176.382 174.700 -0.116 0.000 1.035 75 T CA 1.567 63.728 62.100 0.102 0.000 1.151 75 T CB -0.549 68.376 68.868 0.095 0.000 0.862 75 T HN 0.234 nan 8.240 nan 0.000 0.438 76 F N 0.670 120.374 119.950 -0.409 0.000 2.102 76 F HA -0.134 4.389 4.527 -0.006 0.000 0.298 76 F C 2.220 177.935 175.800 -0.142 0.000 1.105 76 F CA 1.176 58.978 58.000 -0.330 0.000 1.239 76 F CB -0.530 38.169 39.000 -0.501 0.000 0.991 76 F HN 0.159 nan 8.300 nan 0.000 0.474 77 Y N -0.236 119.984 120.300 -0.133 0.000 2.114 77 Y HA -0.314 4.232 4.550 -0.008 0.000 0.282 77 Y C 1.967 177.744 175.900 -0.205 0.000 1.165 77 Y CA 1.959 59.949 58.100 -0.184 0.000 1.148 77 Y CB -1.214 37.059 38.460 -0.312 0.000 0.972 77 Y HN 0.211 nan 8.280 nan 0.000 0.504 78 W N 0.356 121.575 121.300 -0.135 0.000 2.358 78 W HA -0.173 4.483 4.660 -0.007 0.000 0.303 78 W C 2.230 178.587 176.519 -0.270 0.000 1.208 78 W CA 1.134 58.354 57.345 -0.208 0.000 1.274 78 W CB -0.819 28.513 29.460 -0.214 0.000 1.138 78 W HN 0.055 nan 8.180 nan 0.000 0.515 79 N N -0.507 117.998 118.700 -0.324 0.000 2.430 79 N HA -0.148 4.588 4.740 -0.008 0.000 0.186 79 N C 1.187 176.242 175.510 -0.760 0.000 1.032 79 N CA 1.134 53.679 53.050 -0.843 0.000 0.893 79 N CB -0.354 37.008 38.487 -1.875 0.000 0.957 79 N HN 0.110 nan 8.380 nan 0.000 0.442 80 C N 0.402 119.447 119.300 -0.425 0.000 2.539 80 C HA 0.187 4.642 4.460 -0.008 0.000 0.268 80 C C 0.834 175.659 174.990 -0.276 0.000 1.395 80 C CA -0.228 58.672 59.018 -0.198 0.000 1.757 80 C CB -1.058 26.652 27.740 -0.050 0.000 1.851 80 C HN 0.283 nan 8.230 nan 0.000 0.545 81 L N 0.684 121.769 121.223 -0.230 0.000 2.334 81 L HA 0.752 5.088 4.340 -0.008 0.000 0.272 81 L C -0.048 176.681 176.870 -0.235 0.000 1.020 81 L CA -0.113 54.562 54.840 -0.274 0.000 0.812 81 L CB 1.073 42.979 42.059 -0.255 0.000 1.264 81 L HN 0.095 nan 8.230 nan 0.000 0.439 82 A N 2.406 125.014 122.820 -0.353 0.000 2.594 82 A HA 0.733 5.048 4.320 -0.008 0.000 0.296 82 A C -2.895 174.517 177.584 -0.286 0.000 1.056 82 A CA -1.029 50.835 52.037 -0.289 0.000 0.693 82 A CB 1.547 20.466 19.000 -0.134 0.000 1.278 82 A HN 0.391 nan 8.150 nan 0.000 0.408 83 P HA 0.208 nan 4.420 nan 0.000 0.272 83 P C -0.237 177.015 177.300 -0.079 0.000 1.223 83 P CA 0.335 63.354 63.100 -0.135 0.000 0.784 83 P CB 0.091 31.733 31.700 -0.096 0.000 0.923 84 N N -1.658 117.015 118.700 -0.044 0.000 2.721 84 N HA -0.177 4.558 4.740 -0.008 0.000 0.249 84 N C 0.225 175.719 175.510 -0.027 0.000 1.072 84 N CA 0.912 53.949 53.050 -0.022 0.000 0.710 84 N CB -1.421 37.060 38.487 -0.011 0.000 0.993 84 N HN 0.627 nan 8.380 nan 0.000 0.547 85 A N -0.546 122.240 122.820 -0.057 0.000 3.884 85 A HA 0.963 5.278 4.320 -0.008 0.000 0.170 85 A C 1.287 178.845 177.584 -0.043 0.000 0.825 85 A CA 0.257 52.262 52.037 -0.053 0.000 0.978 85 A CB -0.050 18.878 19.000 -0.120 0.000 1.566 85 A HN 1.082 nan 8.150 nan 0.000 0.770 86 G N -1.748 106.991 108.800 -0.102 0.000 2.601 86 G HA2 0.377 4.333 3.960 -0.008 0.000 0.261 86 G HA3 0.377 4.333 3.960 -0.008 0.000 0.261 86 G C 1.564 176.589 174.900 0.208 0.000 1.289 86 G CA 0.921 46.010 45.100 -0.019 0.000 0.920 86 G HN 2.928 nan 8.290 nan 0.000 0.571 87 G N -1.821 107.100 108.800 0.202 0.000 2.601 87 G HA2 0.062 4.017 3.960 -0.008 0.000 0.252 87 G HA3 0.062 4.017 3.960 -0.008 0.000 0.252 87 G C 0.105 175.042 174.900 0.061 0.000 1.294 87 G CA 0.826 46.012 45.100 0.143 0.000 0.912 87 G HN 1.435 nan 8.290 nan 0.000 0.574 88 Q N 1.470 121.138 119.800 -0.219 0.000 2.293 88 Q HA 0.393 4.728 4.340 -0.008 0.000 0.251 88 Q C -1.778 173.683 176.000 -0.897 0.000 0.930 88 Q CA -1.208 54.155 55.803 -0.733 0.000 0.893 88 Q CB 1.564 30.041 28.738 -0.435 0.000 1.215 88 Q HN 0.534 nan 8.270 nan 0.000 0.425 89 P HA 0.067 nan 4.420 nan 0.000 0.274 89 P C -0.407 176.484 177.300 -0.682 0.000 1.246 89 P CA -0.039 62.176 63.100 -1.475 0.000 0.795 89 P CB 0.837 31.439 31.700 -1.831 0.000 1.006 90 T N -3.530 110.770 114.554 -0.424 0.000 2.807 90 T HA 0.625 4.970 4.350 -0.008 0.000 0.277 90 T C 0.830 175.420 174.700 -0.182 0.000 1.006 90 T CA 0.056 62.007 62.100 -0.249 0.000 1.006 90 T CB 0.826 69.601 68.868 -0.155 0.000 1.274 90 T HN 0.692 nan 8.240 nan 0.000 0.569 91 G N 1.046 109.775 108.800 -0.119 0.000 2.672 91 G HA2 -0.162 3.794 3.960 -0.008 0.000 0.324 91 G HA3 -0.162 3.794 3.960 -0.008 0.000 0.324 91 G C 1.330 176.183 174.900 -0.078 0.000 1.286 91 G CA 1.491 46.543 45.100 -0.080 0.000 1.004 91 G HN 1.761 nan 8.290 nan 0.000 0.548 92 A N -1.432 121.355 122.820 -0.055 0.000 1.898 92 A HA 0.236 4.551 4.320 -0.008 0.000 0.216 92 A C 2.772 180.324 177.584 -0.053 0.000 1.181 92 A CA 3.215 55.228 52.037 -0.041 0.000 0.620 92 A CB -0.585 18.404 19.000 -0.018 0.000 0.819 92 A HN 1.333 nan 8.150 nan 0.000 0.442 93 V N -0.099 119.770 119.914 -0.075 0.000 2.307 93 V HA -0.223 3.892 4.120 -0.008 0.000 0.245 93 V C 3.064 179.052 176.094 -0.176 0.000 1.045 93 V CA 1.823 64.064 62.300 -0.098 0.000 1.024 93 V CB -1.309 30.458 31.823 -0.092 0.000 0.651 93 V HN 0.607 nan 8.190 nan 0.000 0.449 94 A N 0.249 122.925 122.820 -0.240 0.000 1.892 94 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 94 A C 2.431 179.949 177.584 -0.111 0.000 1.188 94 A CA 2.484 54.381 52.037 -0.233 0.000 0.631 94 A CB -0.915 17.941 19.000 -0.240 0.000 0.822 94 A HN 0.591 nan 8.150 nan 0.000 0.447 95 A N -0.423 122.349 122.820 -0.081 0.000 1.902 95 A HA 0.189 4.504 4.320 -0.008 0.000 0.217 95 A C 2.505 180.076 177.584 -0.021 0.000 1.181 95 A CA 2.076 54.089 52.037 -0.041 0.000 0.623 95 A CB -0.989 17.990 19.000 -0.035 0.000 0.818 95 A HN 1.100 nan 8.150 nan 0.000 0.443 96 A N -0.114 122.692 122.820 -0.024 0.000 1.902 96 A HA -0.059 4.256 4.320 -0.008 0.000 0.217 96 A C 2.115 179.719 177.584 0.033 0.000 1.181 96 A CA 1.496 53.533 52.037 -0.000 0.000 0.623 96 A CB -0.549 18.455 19.000 0.006 0.000 0.818 96 A HN 0.495 nan 8.150 nan 0.000 0.443 97 I N -0.338 120.249 120.570 0.028 0.000 2.252 97 I HA -0.201 3.964 4.170 -0.008 0.000 0.245 97 I C 1.811 178.050 176.117 0.204 0.000 1.102 97 I CA 1.295 62.675 61.300 0.133 0.000 1.385 97 I CB -0.459 37.503 38.000 -0.065 0.000 1.064 97 I HN 0.225 nan 8.210 nan 0.000 0.414 98 D N 1.229 121.687 120.400 0.096 0.000 2.123 98 D HA -0.172 4.463 4.640 -0.008 0.000 0.196 98 D C 2.232 178.573 176.300 0.068 0.000 0.992 98 D CA 1.660 55.713 54.000 0.089 0.000 0.833 98 D CB -0.140 40.682 40.800 0.037 0.000 0.954 98 D HN 0.341 nan 8.370 nan 0.000 0.455 99 A N 0.574 123.412 122.820 0.029 0.000 1.898 99 A HA 0.060 4.375 4.320 -0.008 0.000 0.216 99 A C 2.235 179.785 177.584 -0.056 0.000 1.181 99 A CA 2.008 54.040 52.037 -0.008 0.000 0.620 99 A CB -0.563 18.427 19.000 -0.018 0.000 0.819 99 A HN 0.234 nan 8.150 nan 0.000 0.442 100 A N -2.074 120.683 122.820 -0.104 0.000 1.970 100 A HA 0.293 4.609 4.320 -0.008 0.000 0.216 100 A C 1.558 178.795 177.584 -0.578 0.000 1.170 100 A CA 1.229 53.030 52.037 -0.394 0.000 0.645 100 A CB -0.332 18.309 19.000 -0.597 0.000 0.816 100 A HN 0.484 nan 8.150 nan 0.000 0.447 101 F N -2.766 117.232 119.950 0.081 0.000 2.784 101 F HA 0.413 4.935 4.527 -0.009 0.000 0.323 101 F C 1.837 177.685 175.800 0.081 0.000 1.085 101 F CA 0.471 58.541 58.000 0.115 0.000 1.196 101 F CB 0.802 39.928 39.000 0.210 0.000 1.053 101 F HN 0.358 nan 8.300 nan 0.000 0.578 102 G N 0.432 109.348 108.800 0.193 0.000 2.397 102 G HA2 -0.148 3.807 3.960 -0.008 0.000 0.211 102 G HA3 -0.148 3.807 3.960 -0.008 0.000 0.211 102 G C 0.214 175.183 174.900 0.116 0.000 1.077 102 G CA 0.060 45.234 45.100 0.123 0.000 0.649 102 G HN 0.756 nan 8.290 nan 0.000 0.511 103 S N -1.375 114.419 115.700 0.156 0.000 2.615 103 S HA 0.577 5.043 4.470 -0.008 0.000 0.268 103 S C 0.206 174.908 174.600 0.170 0.000 1.146 103 S CA 0.338 58.614 58.200 0.126 0.000 0.818 103 S CB 0.963 64.208 63.200 0.074 0.000 1.111 103 S HN 1.326 nan 8.310 nan 0.000 0.465 104 F N 1.845 121.800 119.950 0.008 0.000 2.171 104 F HA 0.042 4.565 4.527 -0.008 0.000 0.300 104 F C 1.974 177.777 175.800 0.004 0.000 1.090 104 F CA 2.141 60.143 58.000 0.004 0.000 1.293 104 F CB -0.569 38.371 39.000 -0.100 0.000 1.013 104 F HN 0.770 nan 8.300 nan 0.000 0.486 105 E N 0.515 120.593 120.200 -0.203 0.000 2.077 105 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 105 E C 2.118 178.544 176.600 -0.290 0.000 0.989 105 E CA 1.874 58.084 56.400 -0.317 0.000 0.800 105 E CB -0.353 29.272 29.700 -0.124 0.000 0.746 105 E HN 0.551 nan 8.360 nan 0.000 0.452 106 E N -0.406 119.722 120.200 -0.119 0.000 2.072 106 E HA -0.169 4.176 4.350 -0.008 0.000 0.191 106 E C 1.832 178.385 176.600 -0.079 0.000 0.985 106 E CA 0.943 57.314 56.400 -0.049 0.000 0.801 106 E CB -0.218 29.526 29.700 0.074 0.000 0.750 106 E HN 0.263 nan 8.360 nan 0.000 0.452 107 F N 2.272 122.073 119.950 -0.248 0.000 2.102 107 F HA -0.172 4.350 4.527 -0.009 0.000 0.298 107 F C 2.160 177.713 175.800 -0.411 0.000 1.105 107 F CA 1.602 59.316 58.000 -0.477 0.000 1.239 107 F CB -0.078 38.561 39.000 -0.601 0.000 0.991 107 F HN -0.232 nan 8.300 nan 0.000 0.474 108 K N 0.600 120.456 120.400 -0.906 0.000 2.032 108 K HA -0.188 4.128 4.320 -0.008 0.000 0.209 108 K C 2.238 178.469 176.600 -0.615 0.000 1.048 108 K CA 1.423 57.011 56.287 -1.166 0.000 0.927 108 K CB -0.566 30.972 32.500 -1.604 0.000 0.712 108 K HN 0.367 nan 8.250 nan 0.000 0.441 109 A N 1.398 123.959 122.820 -0.431 0.000 1.902 109 A HA -0.195 4.121 4.320 -0.008 0.000 0.217 109 A C 2.072 179.572 177.584 -0.141 0.000 1.181 109 A CA 1.830 53.733 52.037 -0.223 0.000 0.623 109 A CB -0.479 18.424 19.000 -0.161 0.000 0.818 109 A HN 0.384 nan 8.150 nan 0.000 0.443 110 K N -1.718 118.590 120.400 -0.154 0.000 2.057 110 K HA -0.131 4.184 4.320 -0.008 0.000 0.207 110 K C 1.763 178.322 176.600 -0.068 0.000 1.049 110 K CA 1.661 57.906 56.287 -0.071 0.000 0.931 110 K CB -0.292 32.209 32.500 0.003 0.000 0.714 110 K HN 0.461 nan 8.250 nan 0.000 0.440 111 F N 1.055 120.805 119.950 -0.334 0.000 2.128 111 F HA -0.176 4.346 4.527 -0.008 0.000 0.295 111 F C 2.072 177.835 175.800 -0.063 0.000 1.100 111 F CA 1.698 59.559 58.000 -0.233 0.000 1.260 111 F CB -0.289 38.437 39.000 -0.457 0.000 1.009 111 F HN -0.014 nan 8.300 nan 0.000 0.476 112 T N -0.626 114.078 114.554 0.250 0.000 2.746 112 T HA -0.247 4.098 4.350 -0.008 0.000 0.267 112 T C 1.444 176.139 174.700 -0.008 0.000 1.039 112 T CA 1.735 63.938 62.100 0.172 0.000 1.142 112 T CB -0.562 68.439 68.868 0.220 0.000 0.866 112 T HN 0.395 nan 8.240 nan 0.000 0.444 113 D N 0.685 121.067 120.400 -0.030 0.000 2.117 113 D HA -0.090 4.545 4.640 -0.008 0.000 0.197 113 D C 2.308 178.564 176.300 -0.073 0.000 0.987 113 D CA 1.295 55.267 54.000 -0.046 0.000 0.829 113 D CB -0.329 40.451 40.800 -0.033 0.000 0.961 113 D HN 0.236 nan 8.370 nan 0.000 0.460 114 S N -1.236 114.399 115.700 -0.109 0.000 2.382 114 S HA -0.099 4.366 4.470 -0.008 0.000 0.228 114 S C 2.016 176.504 174.600 -0.187 0.000 1.027 114 S CA 1.295 59.414 58.200 -0.135 0.000 0.991 114 S CB -0.512 62.587 63.200 -0.169 0.000 0.823 114 S HN 0.420 nan 8.310 nan 0.000 0.469 115 A N 1.853 124.505 122.820 -0.280 0.000 1.873 115 A HA 0.013 4.328 4.320 -0.008 0.000 0.215 115 A C 2.005 179.482 177.584 -0.179 0.000 1.186 115 A CA 1.339 53.202 52.037 -0.291 0.000 0.616 115 A CB -0.702 18.067 19.000 -0.385 0.000 0.823 115 A HN 0.526 nan 8.150 nan 0.000 0.442 116 I N 0.967 121.457 120.570 -0.133 0.000 2.264 116 I HA -0.196 3.969 4.170 -0.008 0.000 0.248 116 I C 1.151 177.233 176.117 -0.059 0.000 1.111 116 I CA 1.326 62.568 61.300 -0.096 0.000 1.382 116 I CB -1.308 36.653 38.000 -0.066 0.000 1.060 116 I HN 0.353 nan 8.210 nan 0.000 0.418 117 N N 0.959 119.633 118.700 -0.044 0.000 2.268 117 N HA -0.025 4.711 4.740 -0.008 0.000 0.204 117 N C 0.400 175.926 175.510 0.026 0.000 1.124 117 N CA 0.001 53.053 53.050 0.002 0.000 0.838 117 N CB -0.062 38.422 38.487 -0.005 0.000 0.994 117 N HN 0.222 nan 8.380 nan 0.000 0.489 118 N N 1.330 120.022 118.700 -0.013 0.000 2.402 118 N HA -0.003 4.732 4.740 -0.008 0.000 0.259 118 N C -0.937 174.587 175.510 0.023 0.000 1.167 118 N CA -0.179 52.870 53.050 -0.001 0.000 0.949 118 N CB -0.242 38.205 38.487 -0.066 0.000 1.212 118 N HN -0.005 nan 8.380 nan 0.000 0.493 119 F N 3.427 123.331 119.950 -0.077 0.000 2.484 119 F HA 0.421 4.942 4.527 -0.009 0.000 0.360 119 F C 1.388 177.116 175.800 -0.121 0.000 1.101 119 F CA 1.060 59.009 58.000 -0.085 0.000 1.251 119 F CB 0.193 39.154 39.000 -0.065 0.000 1.132 119 F HN 0.703 nan 8.300 nan 0.000 0.570 120 G N 3.293 111.596 108.800 -0.829 0.000 2.601 120 G HA2 -0.221 3.735 3.960 -0.008 0.000 0.252 120 G HA3 -0.221 3.735 3.960 -0.008 0.000 0.252 120 G C -0.565 174.012 174.900 -0.538 0.000 1.294 120 G CA -0.389 44.306 45.100 -0.674 0.000 0.912 120 G HN 0.860 nan 8.290 nan 0.000 0.574 121 S N 0.735 116.022 115.700 -0.688 0.000 2.510 121 S HA 0.621 5.087 4.470 -0.008 0.000 0.279 121 S C 0.534 174.678 174.600 -0.759 0.000 1.284 121 S CA 0.711 58.222 58.200 -1.148 0.000 1.059 121 S CB 0.722 62.715 63.200 -2.013 0.000 0.901 121 S HN 1.927 nan 8.310 nan 0.000 0.491 122 S N 2.210 117.581 115.700 -0.550 0.000 2.636 122 S HA 0.710 5.176 4.470 -0.008 0.000 0.266 122 S C -2.256 172.213 174.600 -0.218 0.000 1.147 122 S CA -1.172 56.947 58.200 -0.135 0.000 0.815 122 S CB 0.600 63.739 63.200 -0.102 0.000 1.119 122 S HN 0.610 nan 8.310 nan 0.000 0.470 123 W N 0.233 121.542 121.300 0.015 0.000 2.998 123 W HA 0.660 5.316 4.660 -0.008 0.000 0.335 123 W C -0.681 175.661 176.519 -0.294 0.000 1.110 123 W CA -0.348 56.870 57.345 -0.212 0.000 1.230 123 W CB 2.309 31.622 29.460 -0.244 0.000 1.405 123 W HN 0.686 nan 8.180 nan 0.000 0.493 124 T N 2.112 116.477 114.554 -0.315 0.000 2.794 124 T HA 0.487 4.833 4.350 -0.008 0.000 0.280 124 T C -1.313 173.200 174.700 -0.310 0.000 0.987 124 T CA -0.314 61.572 62.100 -0.356 0.000 0.993 124 T CB 0.538 69.011 68.868 -0.659 0.000 0.939 124 T HN 0.237 nan 8.240 nan 0.000 0.449 125 W N 2.526 123.889 121.300 0.104 0.000 2.844 125 W HA 0.667 5.325 4.660 -0.005 0.000 0.340 125 W C -0.832 176.026 176.519 0.564 0.000 1.093 125 W CA -1.043 56.535 57.345 0.388 0.000 1.212 125 W CB 1.001 30.614 29.460 0.256 0.000 1.422 125 W HN 0.376 nan 8.180 nan 0.000 0.515 126 L N 4.784 126.596 121.223 0.982 0.000 2.275 126 L HA 0.781 5.117 4.340 -0.008 0.000 0.288 126 L C -0.381 176.831 176.870 0.570 0.000 1.046 126 L CA -0.768 54.538 54.840 0.777 0.000 0.805 126 L CB 0.491 42.986 42.059 0.726 0.000 1.193 126 L HN 0.343 nan 8.230 nan 0.000 0.426 127 V N 2.117 122.287 119.914 0.428 0.000 3.001 127 V HA 0.652 4.767 4.120 -0.008 0.000 0.314 127 V C -0.791 175.428 176.094 0.209 0.000 1.099 127 V CA -1.029 61.432 62.300 0.268 0.000 0.989 127 V CB 1.785 33.694 31.823 0.143 0.000 1.040 127 V HN 0.846 nan 8.190 nan 0.000 0.434 128 K N 2.458 122.942 120.400 0.141 0.000 2.293 128 K HA 0.470 4.785 4.320 -0.008 0.000 0.267 128 K C -0.163 176.473 176.600 0.059 0.000 1.010 128 K CA -0.397 55.950 56.287 0.100 0.000 0.875 128 K CB 0.872 33.425 32.500 0.088 0.000 1.106 128 K HN 0.948 nan 8.250 nan 0.000 0.450 129 N N 1.483 120.211 118.700 0.047 0.000 2.354 129 N HA 0.039 4.775 4.740 -0.008 0.000 0.246 129 N C 1.180 176.697 175.510 0.012 0.000 1.285 129 N CA 0.144 53.207 53.050 0.022 0.000 0.925 129 N CB 0.831 39.329 38.487 0.019 0.000 1.174 129 N HN 0.677 nan 8.380 nan 0.000 0.478 130 A N 0.973 123.793 122.820 0.001 0.000 1.927 130 A HA -0.254 4.061 4.320 -0.008 0.000 0.220 130 A C 1.452 179.037 177.584 0.003 0.000 1.185 130 A CA 2.250 54.287 52.037 -0.001 0.000 0.639 130 A CB -0.680 18.315 19.000 -0.007 0.000 0.820 130 A HN 0.904 nan 8.150 nan 0.000 0.451 131 D N -2.171 118.230 120.400 0.002 0.000 2.352 131 D HA 0.274 4.909 4.640 -0.008 0.000 0.232 131 D C 1.152 177.454 176.300 0.003 0.000 1.055 131 D CA 1.096 55.096 54.000 0.001 0.000 0.891 131 D CB -0.591 40.207 40.800 -0.002 0.000 0.897 131 D HN 0.926 nan 8.370 nan 0.000 0.529 132 G N 0.022 108.827 108.800 0.008 0.000 2.217 132 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.246 132 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.246 132 G C 0.411 175.318 174.900 0.011 0.000 0.990 132 G CA 0.342 45.450 45.100 0.012 0.000 0.627 132 G HN 0.832 nan 8.290 nan 0.000 0.522 133 S N 0.303 116.005 115.700 0.005 0.000 2.592 133 S HA 0.767 5.233 4.470 -0.008 0.000 0.271 133 S C 0.008 174.619 174.600 0.018 0.000 1.326 133 S CA -0.568 57.627 58.200 -0.008 0.000 1.024 133 S CB 2.132 65.317 63.200 -0.025 0.000 0.921 133 S HN 0.580 nan 8.310 nan 0.000 0.527 134 L N 1.474 122.699 121.223 0.003 0.000 2.344 134 L HA 0.853 5.188 4.340 -0.008 0.000 0.272 134 L C 0.320 177.259 176.870 0.115 0.000 1.035 134 L CA -0.041 54.855 54.840 0.094 0.000 0.807 134 L CB 1.257 43.400 42.059 0.139 0.000 1.237 134 L HN 1.123 nan 8.230 nan 0.000 0.442 135 A N 2.961 125.962 122.820 0.301 0.000 2.594 135 A HA 0.775 5.091 4.320 -0.008 0.000 0.295 135 A C -1.255 176.638 177.584 0.515 0.000 1.071 135 A CA -0.477 51.772 52.037 0.352 0.000 0.685 135 A CB 0.967 20.085 19.000 0.197 0.000 1.285 135 A HN 0.511 nan 8.150 nan 0.000 0.405 136 I N 1.133 122.020 120.570 0.528 0.000 2.353 136 I HA 0.563 4.728 4.170 -0.008 0.000 0.293 136 I C -0.773 175.521 176.117 0.295 0.000 0.992 136 I CA -0.717 60.858 61.300 0.457 0.000 1.268 136 I CB 1.718 39.958 38.000 0.401 0.000 1.387 136 I HN 0.326 nan 8.210 nan 0.000 0.478 137 V N 5.437 125.525 119.914 0.290 0.000 2.808 137 V HA 0.396 4.511 4.120 -0.008 0.000 0.308 137 V C -0.694 175.576 176.094 0.293 0.000 1.099 137 V CA -0.857 61.581 62.300 0.230 0.000 0.920 137 V CB 2.217 34.145 31.823 0.175 0.000 1.014 137 V HN 0.617 nan 8.190 nan 0.000 0.425 138 N N 2.138 120.963 118.700 0.208 0.000 2.399 138 N HA 0.765 5.500 4.740 -0.008 0.000 0.295 138 N C -0.293 175.376 175.510 0.266 0.000 1.048 138 N CA -0.311 52.873 53.050 0.223 0.000 0.886 138 N CB 2.114 40.660 38.487 0.100 0.000 1.185 138 N HN 0.928 nan 8.380 nan 0.000 0.487 139 T N -2.476 112.316 114.554 0.397 0.000 2.907 139 T HA 0.617 4.963 4.350 -0.008 0.000 0.292 139 T C -0.347 174.560 174.700 0.345 0.000 1.043 139 T CA -0.868 61.439 62.100 0.346 0.000 1.003 139 T CB 1.543 70.650 68.868 0.398 0.000 1.084 139 T HN 0.210 nan 8.240 nan 0.000 0.483 140 S N 2.030 117.884 115.700 0.258 0.000 2.475 140 S HA 0.633 5.099 4.470 -0.008 0.000 0.298 140 S C 0.388 175.155 174.600 0.278 0.000 1.119 140 S CA -0.192 58.126 58.200 0.197 0.000 1.085 140 S CB -0.161 63.101 63.200 0.103 0.000 1.028 140 S HN 0.958 nan 8.310 nan 0.000 0.489 141 N N 2.644 121.503 118.700 0.265 0.000 1.959 141 N HA -0.238 4.497 4.740 -0.008 0.000 0.183 141 N C 0.873 176.867 175.510 0.806 0.000 0.716 141 N CA 2.210 55.513 53.050 0.422 0.000 1.328 141 N CB -1.771 36.874 38.487 0.262 0.000 1.468 141 N HN 0.962 nan 8.380 nan 0.000 0.416 142 A N 0.271 123.438 122.820 0.578 0.000 2.267 142 A HA 0.673 4.989 4.320 -0.008 0.000 0.213 142 A C 0.908 178.686 177.584 0.324 0.000 1.192 142 A CA 1.152 53.437 52.037 0.413 0.000 0.851 142 A CB -0.375 18.768 19.000 0.239 0.000 0.881 142 A HN 0.959 nan 8.150 nan 0.000 0.494 143 A N -0.238 122.831 122.820 0.415 0.000 2.507 143 A HA 0.472 4.787 4.320 -0.008 0.000 0.235 143 A C 0.444 178.114 177.584 0.143 0.000 1.070 143 A CA 1.163 53.395 52.037 0.324 0.000 0.768 143 A CB -0.073 19.048 19.000 0.202 0.000 1.011 143 A HN 0.678 nan 8.150 nan 0.000 0.502 144 T N 1.214 115.740 114.554 -0.046 0.000 2.982 144 T HA 0.568 4.914 4.350 -0.008 0.000 0.321 144 T C -2.424 171.931 174.700 -0.576 0.000 1.229 144 T CA -0.958 60.879 62.100 -0.438 0.000 1.044 144 T CB 1.764 70.336 68.868 -0.493 0.000 1.184 144 T HN 0.344 nan 8.240 nan 0.000 0.477 145 P HA 0.026 nan 4.420 nan 0.000 0.228 145 P C 1.636 178.614 177.300 -0.537 0.000 1.151 145 P CA 0.163 62.877 63.100 -0.643 0.000 0.770 145 P CB 0.068 31.341 31.700 -0.711 0.000 0.786 146 L N 1.128 121.934 121.223 -0.696 0.000 2.081 146 L HA -0.148 4.187 4.340 -0.008 0.000 0.212 146 L C 2.132 178.763 176.870 -0.399 0.000 1.080 146 L CA 2.520 56.969 54.840 -0.651 0.000 0.754 146 L CB -1.666 39.764 42.059 -1.047 0.000 0.893 146 L HN 0.104 nan 8.230 nan 0.000 0.433 147 T N -4.181 110.190 114.554 -0.304 0.000 3.148 147 T HA 0.028 4.373 4.350 -0.008 0.000 0.253 147 T C 0.384 174.996 174.700 -0.148 0.000 1.134 147 T CA -0.198 61.799 62.100 -0.172 0.000 1.051 147 T CB -0.582 68.241 68.868 -0.074 0.000 0.959 147 T HN 0.183 nan 8.240 nan 0.000 0.525 148 D N 2.682 122.979 120.400 -0.173 0.000 2.249 148 D HA 0.251 4.886 4.640 -0.008 0.000 0.246 148 D C 0.024 176.257 176.300 -0.112 0.000 1.114 148 D CA -0.257 53.667 54.000 -0.127 0.000 0.854 148 D CB 1.079 41.804 40.800 -0.126 0.000 1.132 148 D HN 0.250 nan 8.370 nan 0.000 0.461 149 E N 0.343 120.495 120.200 -0.080 0.000 2.376 149 E HA 0.278 4.623 4.350 -0.008 0.000 0.266 149 E C 1.283 177.851 176.600 -0.053 0.000 1.009 149 E CA 0.149 56.510 56.400 -0.065 0.000 0.902 149 E CB 1.150 30.822 29.700 -0.047 0.000 0.972 149 E HN 0.773 nan 8.360 nan 0.000 0.439 150 G N 2.196 110.967 108.800 -0.048 0.000 2.199 150 G HA2 -0.270 3.685 3.960 -0.008 0.000 0.254 150 G HA3 -0.270 3.685 3.960 -0.008 0.000 0.254 150 G C 0.237 175.117 174.900 -0.032 0.000 0.982 150 G CA 0.256 45.337 45.100 -0.031 0.000 0.632 150 G HN 0.399 nan 8.290 nan 0.000 0.529 151 V N 1.696 121.575 119.914 -0.058 0.000 2.407 151 V HA 0.618 4.733 4.120 -0.008 0.000 0.278 151 V C 0.410 176.462 176.094 -0.069 0.000 1.037 151 V CA 0.123 62.388 62.300 -0.059 0.000 0.900 151 V CB 1.644 33.411 31.823 -0.094 0.000 0.983 151 V HN 0.255 nan 8.190 nan 0.000 0.459 152 T N 7.731 122.276 114.554 -0.015 0.000 2.772 152 T HA 0.380 4.725 4.350 -0.008 0.000 0.288 152 T C -2.624 172.114 174.700 0.064 0.000 0.994 152 T CA -1.252 60.862 62.100 0.023 0.000 0.951 152 T CB 1.575 70.483 68.868 0.067 0.000 0.933 152 T HN 0.396 nan 8.240 nan 0.000 0.447 153 P HA 0.215 nan 4.420 nan 0.000 0.268 153 P C 0.213 177.764 177.300 0.417 0.000 1.204 153 P CA -0.076 63.109 63.100 0.143 0.000 0.768 153 P CB 0.699 32.312 31.700 -0.144 0.000 0.842 154 L N 1.974 123.508 121.223 0.517 0.000 2.577 154 L HA 0.359 4.694 4.340 -0.008 0.000 0.225 154 L C 0.430 177.629 176.870 0.548 0.000 1.053 154 L CA 0.260 55.374 54.840 0.457 0.000 0.866 154 L CB 0.143 42.391 42.059 0.315 0.000 1.132 154 L HN 0.274 nan 8.230 nan 0.000 0.486 155 L N -1.115 120.549 121.223 0.735 0.000 2.545 155 L HA 0.597 4.933 4.340 -0.008 0.000 0.258 155 L C -1.035 176.308 176.870 0.789 0.000 0.942 155 L CA 0.135 55.367 54.840 0.652 0.000 0.855 155 L CB 2.393 44.692 42.059 0.401 0.000 1.374 155 L HN -0.192 nan 8.230 nan 0.000 0.411 156 T N 2.489 117.438 114.554 0.657 0.000 2.896 156 T HA 0.732 5.077 4.350 -0.008 0.000 0.297 156 T C -1.995 172.868 174.700 0.271 0.000 1.108 156 T CA -0.332 61.933 62.100 0.275 0.000 1.004 156 T CB 1.730 70.375 68.868 -0.371 0.000 1.159 156 T HN 0.695 nan 8.240 nan 0.000 0.499 157 V N 3.033 122.890 119.914 -0.096 0.000 2.588 157 V HA 0.540 4.655 4.120 -0.008 0.000 0.304 157 V C -0.979 174.851 176.094 -0.439 0.000 1.042 157 V CA -0.769 61.315 62.300 -0.360 0.000 0.877 157 V CB 1.825 32.985 31.823 -1.104 0.000 0.996 157 V HN 0.980 nan 8.190 nan 0.000 0.425 158 D N 4.828 124.773 120.400 -0.758 0.000 2.343 158 D HA 0.286 4.921 4.640 -0.008 0.000 0.255 158 D C 0.364 176.307 176.300 -0.595 0.000 1.187 158 D CA 0.238 53.449 54.000 -1.316 0.000 0.875 158 D CB 1.322 41.038 40.800 -1.807 0.000 1.136 158 D HN 0.542 nan 8.370 nan 0.000 0.469 159 L N 3.058 123.945 121.223 -0.560 0.000 2.959 159 L HA 0.315 4.651 4.340 -0.008 0.000 0.259 159 L C 0.018 176.747 176.870 -0.234 0.000 1.185 159 L CA -0.721 53.993 54.840 -0.209 0.000 0.998 159 L CB 0.117 42.053 42.059 -0.206 0.000 1.337 159 L HN 0.323 nan 8.230 nan 0.000 0.555 160 W N 1.480 122.345 121.300 -0.725 0.000 2.193 160 W HA 0.031 4.686 4.660 -0.010 0.000 0.338 160 W C 1.599 177.592 176.519 -0.878 0.000 1.310 160 W CA 0.033 56.899 57.345 -0.798 0.000 1.243 160 W CB 0.382 29.139 29.460 -1.173 0.000 1.165 160 W HN 0.083 nan 8.180 nan 0.000 0.566 161 E N 0.663 120.502 120.200 -0.602 0.000 2.153 161 E HA -0.280 4.065 4.350 -0.008 0.000 0.194 161 E C 2.005 178.139 176.600 -0.776 0.000 0.988 161 E CA 1.589 57.470 56.400 -0.865 0.000 0.811 161 E CB -0.299 29.053 29.700 -0.580 0.000 0.746 161 E HN 0.668 nan 8.360 nan 0.000 0.466 162 H N -0.359 118.440 119.070 -0.452 0.000 2.489 162 H HA 0.026 4.578 4.556 -0.008 0.000 0.295 162 H C 1.878 176.859 175.328 -0.578 0.000 1.082 162 H CA 0.868 56.633 56.048 -0.473 0.000 1.295 162 H CB -0.081 29.275 29.762 -0.677 0.000 1.380 162 H HN 0.131 nan 8.280 nan 0.000 0.548 163 A N 1.184 123.643 122.820 -0.602 0.000 2.014 163 A HA -0.099 4.216 4.320 -0.008 0.000 0.218 163 A C 1.609 179.086 177.584 -0.177 0.000 1.163 163 A CA 1.108 52.907 52.037 -0.396 0.000 0.652 163 A CB -0.602 18.204 19.000 -0.322 0.000 0.808 163 A HN 0.759 nan 8.150 nan 0.000 0.449 164 Y N -6.947 113.162 120.300 -0.318 0.000 2.540 164 Y HA 0.410 4.955 4.550 -0.008 0.000 0.257 164 Y C 1.477 177.374 175.900 -0.006 0.000 1.090 164 Y CA -0.705 57.258 58.100 -0.229 0.000 1.242 164 Y CB -0.302 37.714 38.460 -0.740 0.000 1.325 164 Y HN 0.045 nan 8.280 nan 0.000 0.544 165 Y N 1.419 121.529 120.300 -0.317 0.000 2.293 165 Y HA -0.071 4.474 4.550 -0.008 0.000 0.291 165 Y C 1.979 177.836 175.900 -0.070 0.000 1.137 165 Y CA 1.560 59.549 58.100 -0.185 0.000 1.202 165 Y CB -0.104 38.197 38.460 -0.265 0.000 0.990 165 Y HN 0.219 nan 8.280 nan 0.000 0.537 166 I N -0.515 120.044 120.570 -0.017 0.000 2.315 166 I HA -0.267 3.898 4.170 -0.008 0.000 0.248 166 I C 1.474 177.507 176.117 -0.140 0.000 1.117 166 I CA 1.513 62.779 61.300 -0.058 0.000 1.404 166 I CB -0.151 37.840 38.000 -0.015 0.000 1.071 166 I HN 0.140 nan 8.210 nan 0.000 0.419 167 D N -0.454 119.832 120.400 -0.191 0.000 2.338 167 D HA 0.038 4.673 4.640 -0.008 0.000 0.208 167 D C 1.284 177.168 176.300 -0.693 0.000 0.997 167 D CA 1.076 54.781 54.000 -0.492 0.000 0.880 167 D CB 0.410 40.795 40.800 -0.692 0.000 0.980 167 D HN 0.279 nan 8.370 nan 0.000 0.509 168 F N 0.013 119.949 119.950 -0.023 0.000 2.856 168 F HA 0.252 4.774 4.527 -0.008 0.000 0.338 168 F C 1.163 176.885 175.800 -0.130 0.000 1.100 168 F CA -0.449 57.541 58.000 -0.016 0.000 1.150 168 F CB 0.578 39.622 39.000 0.073 0.000 1.101 168 F HN -0.363 nan 8.300 nan 0.000 0.548 169 R N 1.253 121.594 120.500 -0.266 0.000 3.772 169 R HA -0.311 4.024 4.340 -0.008 0.000 0.480 169 R C 1.222 177.300 176.300 -0.370 0.000 0.241 169 R CA 1.851 57.440 56.100 -0.852 0.000 1.508 169 R CB -1.758 28.223 30.300 -0.533 0.000 0.956 169 R HN 0.439 nan 8.270 nan 0.000 0.583 170 N N 1.891 120.528 118.700 -0.106 0.000 2.461 170 N HA -0.007 4.729 4.740 -0.008 0.000 0.188 170 N C 0.315 175.899 175.510 0.125 0.000 1.134 170 N CA 0.585 53.742 53.050 0.179 0.000 0.878 170 N CB 0.236 38.815 38.487 0.153 0.000 0.972 170 N HN 0.209 nan 8.380 nan 0.000 0.456 171 V N 2.265 122.221 119.914 0.071 0.000 2.284 171 V HA 0.244 4.359 4.120 -0.008 0.000 0.260 171 V C 1.447 177.460 176.094 -0.136 0.000 1.084 171 V CA -0.603 61.698 62.300 0.001 0.000 0.894 171 V CB 0.607 32.453 31.823 0.040 0.000 1.119 171 V HN 0.130 nan 8.190 nan 0.000 0.484 172 R N 3.848 124.196 120.500 -0.254 0.000 2.096 172 R HA -0.094 4.241 4.340 -0.008 0.000 0.235 172 R C -0.567 175.583 176.300 -0.251 0.000 1.127 172 R CA 1.443 57.293 56.100 -0.417 0.000 0.968 172 R CB -1.061 29.023 30.300 -0.361 0.000 0.861 172 R HN 0.529 nan 8.270 nan 0.000 0.440 173 P HA -0.127 nan 4.420 nan 0.000 0.218 173 P C 0.351 177.575 177.300 -0.127 0.000 1.148 173 P CA 1.309 64.349 63.100 -0.101 0.000 0.822 173 P CB 0.009 31.679 31.700 -0.049 0.000 0.784 174 D N -2.269 118.032 120.400 -0.165 0.000 2.183 174 D HA -0.165 4.471 4.640 -0.008 0.000 0.203 174 D C 1.737 177.608 176.300 -0.715 0.000 0.969 174 D CA 0.951 54.814 54.000 -0.228 0.000 0.842 174 D CB -0.861 39.935 40.800 -0.007 0.000 0.957 174 D HN 0.207 nan 8.370 nan 0.000 0.484 175 Y N 0.907 120.573 120.300 -1.056 0.000 2.263 175 Y HA -0.101 4.444 4.550 -0.008 0.000 0.292 175 Y C 1.913 177.503 175.900 -0.516 0.000 1.130 175 Y CA 1.082 58.472 58.100 -1.184 0.000 1.179 175 Y CB -0.223 37.769 38.460 -0.780 0.000 0.998 175 Y HN -0.184 nan 8.280 nan 0.000 0.532 176 M N 0.059 119.409 119.600 -0.417 0.000 2.213 176 M HA -0.082 4.393 4.480 -0.008 0.000 0.263 176 M C 2.400 178.647 176.300 -0.088 0.000 1.062 176 M CA 1.358 56.456 55.300 -0.338 0.000 1.105 176 M CB -1.985 30.544 32.600 -0.117 0.000 1.385 176 M HN 0.444 nan 8.290 nan 0.000 0.417 177 G N -0.193 108.588 108.800 -0.032 0.000 2.422 177 G HA2 -0.069 3.887 3.960 -0.008 0.000 0.218 177 G HA3 -0.069 3.887 3.960 -0.008 0.000 0.218 177 G C 1.673 176.602 174.900 0.047 0.000 1.146 177 G CA 1.158 46.316 45.100 0.098 0.000 0.769 177 G HN 0.538 nan 8.290 nan 0.000 0.547 178 A N 0.540 123.336 122.820 -0.039 0.000 1.873 178 A HA 0.077 4.393 4.320 -0.008 0.000 0.215 178 A C 2.146 179.661 177.584 -0.116 0.000 1.186 178 A CA 1.543 53.602 52.037 0.036 0.000 0.616 178 A CB -0.639 18.556 19.000 0.326 0.000 0.823 178 A HN 0.387 nan 8.150 nan 0.000 0.442 179 F N -0.521 119.178 119.950 -0.419 0.000 2.063 179 F HA -0.272 4.251 4.527 -0.008 0.000 0.298 179 F C 1.978 177.493 175.800 -0.475 0.000 1.109 179 F CA 2.105 59.765 58.000 -0.566 0.000 1.212 179 F CB -0.586 37.875 39.000 -0.899 0.000 0.973 179 F HN 0.419 nan 8.300 nan 0.000 0.480 180 W N -0.210 120.981 121.300 -0.180 0.000 2.519 180 W HA -0.059 4.596 4.660 -0.008 0.000 0.266 180 W C 2.505 178.885 176.519 -0.231 0.000 1.253 180 W CA 0.832 58.058 57.345 -0.200 0.000 1.274 180 W CB -0.539 28.933 29.460 0.021 0.000 1.114 180 W HN -0.135 nan 8.180 nan 0.000 0.596 181 S N 0.287 115.923 115.700 -0.106 0.000 2.522 181 S HA 0.038 4.504 4.470 -0.008 0.000 0.227 181 S C 1.395 175.797 174.600 -0.330 0.000 0.986 181 S CA 0.627 58.671 58.200 -0.261 0.000 0.929 181 S CB -0.104 62.695 63.200 -0.669 0.000 0.769 181 S HN 0.227 nan 8.310 nan 0.000 0.529 182 L N 0.666 121.651 121.223 -0.396 0.000 2.858 182 L HA 0.286 4.621 4.340 -0.008 0.000 0.251 182 L C -0.274 176.283 176.870 -0.522 0.000 1.149 182 L CA -0.112 54.486 54.840 -0.403 0.000 0.955 182 L CB 0.480 42.324 42.059 -0.359 0.000 1.289 182 L HN 0.010 nan 8.230 nan 0.000 0.542 183 V N 1.674 121.172 119.914 -0.694 0.000 2.529 183 V HA -0.058 4.057 4.120 -0.008 0.000 0.292 183 V C 0.477 176.088 176.094 -0.804 0.000 1.028 183 V CA 0.069 61.792 62.300 -0.962 0.000 1.074 183 V CB 0.640 31.664 31.823 -1.332 0.000 0.958 183 V HN 0.284 nan 8.190 nan 0.000 0.481 184 N N 4.470 122.825 118.700 -0.575 0.000 2.663 184 N HA 0.144 4.879 4.740 -0.008 0.000 0.250 184 N C 0.549 175.922 175.510 -0.229 0.000 1.129 184 N CA -0.209 52.660 53.050 -0.302 0.000 0.995 184 N CB 0.100 38.496 38.487 -0.152 0.000 1.324 184 N HN 0.672 nan 8.380 nan 0.000 0.512 185 W N 1.740 123.020 121.300 -0.033 0.000 2.392 185 W HA -0.123 4.531 4.660 -0.008 0.000 0.279 185 W C 2.216 178.732 176.519 -0.005 0.000 1.225 185 W CA 0.119 57.446 57.345 -0.031 0.000 1.233 185 W CB -0.045 29.369 29.460 -0.076 0.000 1.122 185 W HN 0.405 nan 8.180 nan 0.000 0.561 186 S N 0.367 116.186 115.700 0.198 0.000 2.372 186 S HA -0.279 4.187 4.470 -0.008 0.000 0.227 186 S C 1.513 176.208 174.600 0.159 0.000 1.044 186 S CA 1.754 60.040 58.200 0.144 0.000 1.050 186 S CB -0.739 62.526 63.200 0.108 0.000 0.901 186 S HN 0.335 nan 8.310 nan 0.000 0.447 187 F N 2.049 121.991 119.950 -0.012 0.000 2.206 187 F HA -0.013 4.509 4.527 -0.008 0.000 0.298 187 F C 2.032 177.831 175.800 -0.003 0.000 1.090 187 F CA 0.595 58.567 58.000 -0.047 0.000 1.323 187 F CB -0.429 38.487 39.000 -0.140 0.000 1.028 187 F HN -0.039 nan 8.300 nan 0.000 0.492 188 V N 0.451 120.351 119.914 -0.024 0.000 2.343 188 V HA -0.288 3.827 4.120 -0.008 0.000 0.247 188 V C 2.422 178.521 176.094 0.009 0.000 1.051 188 V CA 2.234 64.528 62.300 -0.009 0.000 1.036 188 V CB -0.754 31.222 31.823 0.255 0.000 0.654 188 V HN 0.414 nan 8.190 nan 0.000 0.451 189 E N 0.227 120.464 120.200 0.062 0.000 2.047 189 E HA -0.239 4.106 4.350 -0.008 0.000 0.191 189 E C 2.223 178.824 176.600 0.001 0.000 0.987 189 E CA 1.427 57.852 56.400 0.042 0.000 0.799 189 E CB -0.077 29.657 29.700 0.058 0.000 0.752 189 E HN 0.701 nan 8.360 nan 0.000 0.449 190 E N 0.387 120.576 120.200 -0.018 0.000 2.086 190 E HA -0.229 4.117 4.350 -0.008 0.000 0.200 190 E C 1.928 178.488 176.600 -0.067 0.000 1.012 190 E CA 1.203 57.586 56.400 -0.028 0.000 0.812 190 E CB -0.222 29.480 29.700 0.004 0.000 0.743 190 E HN 0.308 nan 8.360 nan 0.000 0.453 191 N N 0.721 119.315 118.700 -0.176 0.000 2.289 191 N HA -0.125 4.610 4.740 -0.008 0.000 0.184 191 N C 1.685 177.201 175.510 0.010 0.000 1.016 191 N CA 0.558 53.547 53.050 -0.100 0.000 0.872 191 N CB -0.151 38.255 38.487 -0.134 0.000 0.973 191 N HN 0.088 nan 8.380 nan 0.000 0.433 192 L N 0.828 122.059 121.223 0.014 0.000 2.275 192 L HA 0.067 4.402 4.340 -0.008 0.000 0.215 192 L C 1.874 178.765 176.870 0.034 0.000 1.119 192 L CA 0.821 55.684 54.840 0.039 0.000 0.790 192 L CB -0.719 41.363 42.059 0.037 0.000 0.919 192 L HN 0.073 nan 8.230 nan 0.000 0.443 193 A N -1.752 121.084 122.820 0.027 0.000 2.147 193 A HA 0.065 4.380 4.320 -0.008 0.000 0.211 193 A C 1.362 178.970 177.584 0.039 0.000 1.160 193 A CA -0.001 52.054 52.037 0.030 0.000 0.781 193 A CB -0.097 18.919 19.000 0.027 0.000 0.842 193 A HN 0.305 nan 8.150 nan 0.000 0.475 194 K N 0.000 120.428 120.400 0.047 0.000 2.780 194 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 194 K CA 0.000 56.325 56.287 0.064 0.000 0.838 194 K CB 0.000 32.555 32.500 0.091 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543