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 3e7a_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQGSRPGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPA 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.818 176.870 -0.086 0.000 1.165 7 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 7 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 8 N N 5.298 123.949 118.700 -0.081 0.000 2.719 8 N HA 0.292 5.028 4.740 -0.007 0.000 0.243 8 N C 0.934 176.385 175.510 -0.098 0.000 1.104 8 N CA -0.127 52.875 53.050 -0.081 0.000 0.981 8 N CB 0.466 38.914 38.487 -0.064 0.000 1.290 8 N HN 0.812 nan 8.380 nan 0.000 0.513 9 L N 1.198 122.350 121.223 -0.119 0.000 2.046 9 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 9 L C 1.354 178.138 176.870 -0.143 0.000 1.077 9 L CA 1.056 55.806 54.840 -0.151 0.000 0.747 9 L CB -0.098 41.850 42.059 -0.186 0.000 0.896 9 L HN 0.348 nan 8.230 nan 0.000 0.432 10 D N -0.858 119.473 120.400 -0.116 0.000 2.144 10 D HA -0.165 4.471 4.640 -0.007 0.000 0.200 10 D C 2.365 178.615 176.300 -0.084 0.000 0.978 10 D CA 1.375 55.319 54.000 -0.095 0.000 0.833 10 D CB -0.023 40.736 40.800 -0.069 0.000 0.961 10 D HN 0.138 nan 8.370 nan 0.000 0.470 11 S N -0.044 115.610 115.700 -0.076 0.000 2.356 11 S HA -0.110 4.356 4.470 -0.007 0.000 0.223 11 S C 2.122 176.680 174.600 -0.070 0.000 1.032 11 S CA 0.665 58.827 58.200 -0.063 0.000 1.005 11 S CB -0.229 62.938 63.200 -0.055 0.000 0.867 11 S HN 0.164 nan 8.310 nan 0.000 0.449 12 I N 1.026 121.542 120.570 -0.089 0.000 2.142 12 I HA -0.173 3.993 4.170 -0.007 0.000 0.240 12 I C 2.209 178.256 176.117 -0.118 0.000 1.078 12 I CA 1.370 62.611 61.300 -0.098 0.000 1.343 12 I CB -0.378 37.550 38.000 -0.119 0.000 1.046 12 I HN 0.325 nan 8.210 nan 0.000 0.405 13 I N 0.656 121.130 120.570 -0.159 0.000 2.208 13 I HA -0.239 3.927 4.170 -0.007 0.000 0.245 13 I C 2.654 178.702 176.117 -0.114 0.000 1.097 13 I CA 1.688 62.870 61.300 -0.196 0.000 1.363 13 I CB -0.885 36.964 38.000 -0.251 0.000 1.051 13 I HN 0.282 nan 8.210 nan 0.000 0.413 14 G N 0.454 109.202 108.800 -0.086 0.000 2.418 14 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.217 14 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.217 14 G C 1.835 176.712 174.900 -0.038 0.000 1.158 14 G CA 0.502 45.566 45.100 -0.060 0.000 0.771 14 G HN 0.287 nan 8.290 nan 0.000 0.545 15 R N -0.434 120.046 120.500 -0.035 0.000 2.092 15 R HA 0.134 4.470 4.340 -0.007 0.000 0.231 15 R C 2.635 178.939 176.300 0.008 0.000 1.119 15 R CA 0.685 56.778 56.100 -0.012 0.000 0.970 15 R CB -0.376 29.915 30.300 -0.015 0.000 0.864 15 R HN 0.324 nan 8.270 nan 0.000 0.440 16 L N 0.470 121.691 121.223 -0.005 0.000 2.083 16 L HA -0.162 4.173 4.340 -0.007 0.000 0.209 16 L C 2.028 178.980 176.870 0.137 0.000 1.083 16 L CA 1.120 55.991 54.840 0.052 0.000 0.752 16 L CB -0.183 41.885 42.059 0.016 0.000 0.899 16 L HN 0.211 nan 8.230 nan 0.000 0.433 17 L N -1.134 120.121 121.223 0.053 0.000 2.558 17 L HA -0.035 4.301 4.340 -0.007 0.000 0.225 17 L C 2.152 179.031 176.870 0.015 0.000 1.128 17 L CA 0.222 55.078 54.840 0.027 0.000 0.868 17 L CB -0.305 41.712 42.059 -0.070 0.000 1.006 17 L HN 0.266 nan 8.230 nan 0.000 0.454 18 E N 0.453 120.670 120.200 0.028 0.000 2.160 18 E HA -0.200 4.146 4.350 -0.007 0.000 0.195 18 E C 1.973 178.614 176.600 0.069 0.000 0.991 18 E CA 1.648 58.068 56.400 0.034 0.000 0.810 18 E CB 0.056 29.777 29.700 0.035 0.000 0.742 18 E HN 0.476 nan 8.360 nan 0.000 0.466 19 V N -1.113 118.866 119.914 0.108 0.000 3.573 19 V HA 0.012 4.127 4.120 -0.007 0.000 0.270 19 V C 0.669 176.880 176.094 0.195 0.000 1.221 19 V CA 0.111 62.519 62.300 0.181 0.000 1.163 19 V CB -0.452 31.533 31.823 0.269 0.000 0.847 19 V HN 0.066 nan 8.190 nan 0.000 0.468 20 Q N 1.156 121.016 119.800 0.100 0.000 2.304 20 Q HA 0.341 4.676 4.340 -0.007 0.000 0.301 20 Q C 1.450 177.526 176.000 0.127 0.000 1.063 20 Q CA 1.281 57.143 55.803 0.099 0.000 0.947 20 Q CB 0.533 29.302 28.738 0.051 0.000 1.201 20 Q HN 0.826 nan 8.270 nan 0.000 0.389 21 G N 1.941 110.832 108.800 0.151 0.000 2.241 21 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.244 21 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.244 21 G C 0.236 175.208 174.900 0.120 0.000 0.998 21 G CA 0.121 45.292 45.100 0.118 0.000 0.621 21 G HN 0.566 nan 8.290 nan 0.000 0.519 22 S N 0.323 116.125 115.700 0.169 0.000 2.573 22 S HA 0.530 4.995 4.470 -0.007 0.000 0.277 22 S C 1.233 175.862 174.600 0.049 0.000 1.346 22 S CA 1.723 59.992 58.200 0.115 0.000 1.034 22 S CB 1.012 64.315 63.200 0.172 0.000 0.879 22 S HN 2.155 nan 8.310 nan 0.000 0.528 23 R N -0.579 119.882 120.500 -0.064 0.000 3.125 23 R HA -0.108 4.228 4.340 -0.007 0.000 0.258 23 R C -2.785 173.280 176.300 -0.391 0.000 0.968 23 R CA 0.321 56.343 56.100 -0.131 0.000 0.656 23 R CB -3.354 26.920 30.300 -0.043 0.000 1.251 23 R HN 0.563 nan 8.270 nan 0.000 0.428 24 P HA 0.401 nan 4.420 nan 0.000 0.264 24 P C 1.393 178.385 177.300 -0.513 0.000 1.183 24 P CA 1.523 63.977 63.100 -1.077 0.000 0.763 24 P CB 1.204 32.607 31.700 -0.494 0.000 0.807 25 G N 2.008 110.580 108.800 -0.381 0.000 3.288 25 G HA2 -0.153 3.803 3.960 -0.007 0.000 0.195 25 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.195 25 G C 0.101 175.045 174.900 0.073 0.000 1.093 25 G CA -0.404 44.660 45.100 -0.061 0.000 0.852 25 G HN 0.633 nan 8.290 nan 0.000 0.453 26 K N 1.866 122.332 120.400 0.109 0.000 2.412 26 K HA 0.320 4.636 4.320 -0.007 0.000 0.284 26 K C -0.181 176.581 176.600 0.270 0.000 1.046 26 K CA -0.339 56.060 56.287 0.186 0.000 0.999 26 K CB 0.122 32.738 32.500 0.194 0.000 0.941 26 K HN 0.245 nan 8.250 nan 0.000 0.474 27 N N 1.927 120.723 118.700 0.161 0.000 2.467 27 N HA 0.150 4.885 4.740 -0.007 0.000 0.262 27 N C -1.064 174.501 175.510 0.093 0.000 1.234 27 N CA -0.362 52.762 53.050 0.123 0.000 0.952 27 N CB 1.325 39.855 38.487 0.071 0.000 1.158 27 N HN 0.193 nan 8.380 nan 0.000 0.463 28 V N 1.591 121.529 119.914 0.039 0.000 2.378 28 V HA 0.228 4.343 4.120 -0.007 0.000 0.288 28 V C -0.182 175.933 176.094 0.035 0.000 1.016 28 V CA -0.657 61.655 62.300 0.021 0.000 0.840 28 V CB 1.222 33.032 31.823 -0.022 0.000 0.994 28 V HN 0.526 nan 8.190 nan 0.000 0.431 29 Q N 4.850 124.682 119.800 0.053 0.000 2.509 29 Q HA 0.535 4.870 4.340 -0.007 0.000 0.236 29 Q C -0.775 175.296 176.000 0.118 0.000 1.073 29 Q CA -0.069 55.791 55.803 0.095 0.000 0.867 29 Q CB 0.802 29.550 28.738 0.017 0.000 1.181 29 Q HN 0.735 nan 8.270 nan 0.000 0.526 30 L N 1.321 122.643 121.223 0.165 0.000 2.476 30 L HA 0.379 4.714 4.340 -0.007 0.000 0.255 30 L C 0.910 177.891 176.870 0.185 0.000 1.218 30 L CA -0.506 54.401 54.840 0.111 0.000 0.819 30 L CB 0.415 42.497 42.059 0.039 0.000 1.119 30 L HN 0.609 nan 8.230 nan 0.000 0.485 31 T N -2.931 111.682 114.554 0.097 0.000 2.899 31 T HA 0.098 4.444 4.350 -0.007 0.000 0.295 31 T C 0.938 175.693 174.700 0.092 0.000 1.033 31 T CA -0.387 61.783 62.100 0.116 0.000 1.084 31 T CB 1.122 70.016 68.868 0.043 0.000 0.979 31 T HN 0.810 nan 8.240 nan 0.000 0.532 32 E N 1.965 122.252 120.200 0.144 0.000 2.110 32 E HA -0.260 4.086 4.350 -0.007 0.000 0.193 32 E C 1.495 178.052 176.600 -0.072 0.000 0.988 32 E CA 1.208 57.617 56.400 0.016 0.000 0.804 32 E CB -0.319 29.450 29.700 0.115 0.000 0.745 32 E HN 0.594 nan 8.360 nan 0.000 0.458 33 N N 1.201 119.877 118.700 -0.039 0.000 2.166 33 N HA -0.145 4.590 4.740 -0.007 0.000 0.186 33 N C 1.587 177.042 175.510 -0.091 0.000 1.019 33 N CA 1.489 54.500 53.050 -0.064 0.000 0.856 33 N CB -0.183 38.279 38.487 -0.043 0.000 0.993 33 N HN 0.409 nan 8.380 nan 0.000 0.426 34 E N 0.514 120.667 120.200 -0.080 0.000 2.058 34 E HA -0.099 4.247 4.350 -0.007 0.000 0.194 34 E C 1.991 178.506 176.600 -0.141 0.000 0.997 34 E CA 0.835 57.178 56.400 -0.095 0.000 0.801 34 E CB -0.117 29.542 29.700 -0.068 0.000 0.746 34 E HN 0.348 nan 8.360 nan 0.000 0.450 35 I N 0.602 121.063 120.570 -0.182 0.000 2.252 35 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 35 I C 2.720 178.633 176.117 -0.341 0.000 1.102 35 I CA 0.894 62.032 61.300 -0.270 0.000 1.385 35 I CB -0.278 37.498 38.000 -0.374 0.000 1.064 35 I HN 0.050 nan 8.210 nan 0.000 0.414 36 R N 1.257 121.581 120.500 -0.294 0.000 2.091 36 R HA -0.170 4.166 4.340 -0.007 0.000 0.238 36 R C 2.323 178.493 176.300 -0.217 0.000 1.136 36 R CA 1.822 57.760 56.100 -0.270 0.000 0.959 36 R CB -0.543 29.643 30.300 -0.191 0.000 0.856 36 R HN 0.424 nan 8.270 nan 0.000 0.437 37 G N 0.928 109.624 108.800 -0.173 0.000 2.418 37 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.217 37 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.217 37 G C 1.482 176.287 174.900 -0.158 0.000 1.158 37 G CA 0.678 45.690 45.100 -0.146 0.000 0.771 37 G HN 0.241 nan 8.290 nan 0.000 0.545 38 L N 0.021 121.141 121.223 -0.171 0.000 2.042 38 L HA -0.160 4.176 4.340 -0.007 0.000 0.210 38 L C 3.076 179.848 176.870 -0.162 0.000 1.076 38 L CA 0.989 55.733 54.840 -0.160 0.000 0.749 38 L CB -0.602 41.374 42.059 -0.138 0.000 0.893 38 L HN 0.267 nan 8.230 nan 0.000 0.432 39 C N -0.315 118.854 119.300 -0.218 0.000 2.453 39 C HA -0.127 4.328 4.460 -0.007 0.000 0.277 39 C C 2.758 177.661 174.990 -0.145 0.000 1.262 39 C CA 0.438 59.332 59.018 -0.205 0.000 1.718 39 C CB -0.737 26.780 27.740 -0.372 0.000 2.031 39 C HN 0.420 nan 8.230 nan 0.000 0.480 40 L N 0.735 121.865 121.223 -0.154 0.000 2.056 40 L HA -0.149 4.187 4.340 -0.007 0.000 0.207 40 L C 2.862 179.663 176.870 -0.116 0.000 1.078 40 L CA 1.773 56.542 54.840 -0.117 0.000 0.749 40 L CB -0.787 41.205 42.059 -0.111 0.000 0.901 40 L HN 0.271 nan 8.230 nan 0.000 0.433 41 K N 0.120 120.438 120.400 -0.138 0.000 2.062 41 K HA -0.119 4.197 4.320 -0.007 0.000 0.205 41 K C 2.400 178.872 176.600 -0.214 0.000 1.051 41 K CA 1.452 57.648 56.287 -0.151 0.000 0.941 41 K CB -0.427 31.983 32.500 -0.149 0.000 0.719 41 K HN 0.646 nan 8.250 nan 0.000 0.440 42 S N 0.862 116.406 115.700 -0.259 0.000 2.383 42 S HA -0.169 4.297 4.470 -0.007 0.000 0.227 42 S C 2.247 176.480 174.600 -0.611 0.000 1.026 42 S CA 1.348 59.248 58.200 -0.500 0.000 0.981 42 S CB -0.630 62.317 63.200 -0.422 0.000 0.818 42 S HN 0.650 nan 8.310 nan 0.000 0.472 43 R N 1.580 121.965 120.500 -0.191 0.000 2.148 43 R HA 0.008 4.343 4.340 -0.007 0.000 0.223 43 R C 2.216 178.515 176.300 -0.002 0.000 1.088 43 R CA 1.455 57.589 56.100 0.057 0.000 0.985 43 R CB -0.433 29.972 30.300 0.175 0.000 0.880 43 R HN 0.668 nan 8.270 nan 0.000 0.451 44 E N 0.879 121.034 120.200 -0.076 0.000 2.058 44 E HA -0.191 4.155 4.350 -0.007 0.000 0.194 44 E C 2.000 178.565 176.600 -0.058 0.000 0.997 44 E CA 1.621 57.990 56.400 -0.051 0.000 0.801 44 E CB -0.094 29.565 29.700 -0.067 0.000 0.746 44 E HN 0.471 nan 8.360 nan 0.000 0.450 45 I N 0.276 120.749 120.570 -0.162 0.000 2.179 45 I HA -0.262 3.903 4.170 -0.007 0.000 0.242 45 I C 2.024 178.124 176.117 -0.028 0.000 1.088 45 I CA 0.857 62.068 61.300 -0.149 0.000 1.357 45 I CB -0.334 37.506 38.000 -0.266 0.000 1.051 45 I HN 0.123 nan 8.210 nan 0.000 0.409 46 F N 0.884 120.870 119.950 0.061 0.000 2.091 46 F HA -0.230 4.293 4.527 -0.007 0.000 0.299 46 F C 2.340 178.184 175.800 0.074 0.000 1.103 46 F CA 1.385 59.435 58.000 0.084 0.000 1.228 46 F CB -1.218 37.836 39.000 0.090 0.000 0.984 46 F HN -0.022 nan 8.300 nan 0.000 0.477 47 L N -0.252 121.108 121.223 0.227 0.000 2.201 47 L HA -0.175 4.160 4.340 -0.007 0.000 0.212 47 L C 2.507 179.442 176.870 0.108 0.000 1.105 47 L CA 1.445 56.372 54.840 0.144 0.000 0.775 47 L CB -0.818 41.301 42.059 0.101 0.000 0.913 47 L HN 0.270 nan 8.230 nan 0.000 0.440 48 S N -1.587 114.169 115.700 0.093 0.000 2.453 48 S HA -0.055 4.411 4.470 -0.007 0.000 0.231 48 S C 0.907 175.565 174.600 0.096 0.000 1.005 48 S CA 0.147 58.391 58.200 0.073 0.000 0.949 48 S CB -0.061 63.166 63.200 0.046 0.000 0.774 48 S HN 0.432 nan 8.310 nan 0.000 0.510 49 Q N 1.562 121.444 119.800 0.137 0.000 2.215 49 Q HA 0.519 4.854 4.340 -0.007 0.000 0.256 49 Q C -2.779 173.305 176.000 0.140 0.000 0.972 49 Q CA -2.734 53.164 55.803 0.158 0.000 0.889 49 Q CB 0.852 29.733 28.738 0.237 0.000 1.281 49 Q HN 0.184 nan 8.270 nan 0.000 0.456 50 P HA -0.017 nan 4.420 nan 0.000 0.268 50 P C 0.089 177.441 177.300 0.087 0.000 1.208 50 P CA 0.251 63.402 63.100 0.084 0.000 0.777 50 P CB 0.618 32.353 31.700 0.059 0.000 0.875 51 I N 1.111 121.722 120.570 0.069 0.000 2.676 51 I HA -0.070 4.096 4.170 -0.007 0.000 0.259 51 I C 0.464 176.602 176.117 0.035 0.000 1.194 51 I CA 0.725 62.059 61.300 0.056 0.000 1.473 51 I CB 0.168 38.198 38.000 0.051 0.000 1.096 51 I HN 0.138 nan 8.210 nan 0.000 0.443 52 L N 2.240 123.483 121.223 0.033 0.000 2.301 52 L HA 0.427 4.763 4.340 -0.007 0.000 0.278 52 L C -0.668 176.199 176.870 -0.005 0.000 1.022 52 L CA -0.370 54.479 54.840 0.015 0.000 0.854 52 L CB 0.869 42.955 42.059 0.045 0.000 1.226 52 L HN -0.075 nan 8.230 nan 0.000 0.429 53 L N 4.178 125.374 121.223 -0.045 0.000 2.397 53 L HA 0.314 4.649 4.340 -0.007 0.000 0.271 53 L C 0.183 176.981 176.870 -0.119 0.000 1.148 53 L CA -0.026 54.757 54.840 -0.095 0.000 0.825 53 L CB 0.578 42.527 42.059 -0.184 0.000 1.117 53 L HN 0.575 nan 8.230 nan 0.000 0.456 54 E N 4.287 124.415 120.200 -0.121 0.000 2.141 54 E HA 0.479 4.825 4.350 -0.007 0.000 0.259 54 E C -1.075 175.431 176.600 -0.158 0.000 0.883 54 E CA -0.271 56.068 56.400 -0.102 0.000 0.744 54 E CB 1.461 31.135 29.700 -0.044 0.000 1.150 54 E HN 0.401 nan 8.360 nan 0.000 0.420 55 L N 1.798 122.907 121.223 -0.190 0.000 2.313 55 L HA 0.514 4.850 4.340 -0.007 0.000 0.268 55 L C 0.153 176.950 176.870 -0.121 0.000 1.010 55 L CA -0.938 53.762 54.840 -0.232 0.000 0.814 55 L CB 1.642 43.499 42.059 -0.336 0.000 1.304 55 L HN 0.399 nan 8.230 nan 0.000 0.441 56 E N 0.450 120.597 120.200 -0.090 0.000 2.195 56 E HA 0.597 4.943 4.350 -0.007 0.000 0.271 56 E C -0.834 175.736 176.600 -0.050 0.000 0.923 56 E CA -0.774 55.596 56.400 -0.050 0.000 0.790 56 E CB 2.260 31.947 29.700 -0.022 0.000 1.155 56 E HN 0.648 nan 8.360 nan 0.000 0.402 57 A N 3.432 126.222 122.820 -0.049 0.000 2.304 57 A HA 0.484 4.800 4.320 -0.007 0.000 0.271 57 A C -2.143 175.414 177.584 -0.045 0.000 1.091 57 A CA -1.154 50.850 52.037 -0.055 0.000 0.812 57 A CB -0.066 18.900 19.000 -0.057 0.000 1.056 57 A HN 0.393 nan 8.150 nan 0.000 0.489 58 P HA 0.587 nan 4.420 nan 0.000 0.281 58 P C -0.890 176.351 177.300 -0.098 0.000 1.249 58 P CA -0.121 62.931 63.100 -0.080 0.000 0.810 58 P CB 1.027 32.679 31.700 -0.080 0.000 1.008 59 L N -1.458 119.684 121.223 -0.136 0.000 2.838 59 L HA 0.662 4.997 4.340 -0.007 0.000 0.266 59 L C -1.446 175.274 176.870 -0.252 0.000 1.040 59 L CA -1.191 53.538 54.840 -0.184 0.000 0.906 59 L CB 1.955 43.940 42.059 -0.123 0.000 1.501 59 L HN 0.009 nan 8.230 nan 0.000 0.407 60 K N 2.133 122.302 120.400 -0.385 0.000 2.182 60 K HA 0.686 5.001 4.320 -0.007 0.000 0.262 60 K C -1.063 175.360 176.600 -0.295 0.000 0.957 60 K CA -0.355 55.698 56.287 -0.390 0.000 0.842 60 K CB 2.395 34.527 32.500 -0.614 0.000 1.099 60 K HN 0.622 nan 8.250 nan 0.000 0.438 61 I N 1.943 122.373 120.570 -0.234 0.000 2.436 61 I HA 0.307 4.472 4.170 -0.007 0.000 0.289 61 I C -0.473 175.496 176.117 -0.246 0.000 1.010 61 I CA -0.848 60.320 61.300 -0.220 0.000 1.098 61 I CB 1.714 39.621 38.000 -0.155 0.000 1.266 61 I HN 0.374 nan 8.210 nan 0.000 0.434 62 C N 4.184 123.250 119.300 -0.391 0.000 2.493 62 C HA 0.799 5.255 4.460 -0.007 0.000 0.326 62 C C 1.022 175.878 174.990 -0.223 0.000 1.200 62 C CA -0.321 58.467 59.018 -0.383 0.000 1.739 62 C CB 1.222 28.506 27.740 -0.759 0.000 2.300 62 C HN 0.987 nan 8.230 nan 0.000 0.500 63 G N 0.926 109.626 108.800 -0.167 0.000 2.695 63 G HA2 0.434 4.389 3.960 -0.007 0.000 0.213 63 G HA3 0.434 4.389 3.960 -0.007 0.000 0.213 63 G C -0.906 173.830 174.900 -0.273 0.000 1.406 63 G CA -0.210 44.783 45.100 -0.178 0.000 1.049 63 G HN 0.709 nan 8.290 nan 0.000 0.573 64 D N 0.008 120.093 120.400 -0.524 0.000 2.455 64 D HA 0.176 4.811 4.640 -0.007 0.000 0.241 64 D C 1.068 176.984 176.300 -0.640 0.000 1.138 64 D CA -0.121 53.451 54.000 -0.714 0.000 0.877 64 D CB 1.475 41.636 40.800 -1.066 0.000 1.187 64 D HN 0.026 nan 8.370 nan 0.000 0.451 65 I N 0.871 121.175 120.570 -0.443 0.000 3.565 65 I HA -0.048 4.118 4.170 -0.007 0.000 0.287 65 I C 0.442 176.513 176.117 -0.075 0.000 1.193 65 I CA 0.268 61.456 61.300 -0.187 0.000 1.402 65 I CB -0.577 37.419 38.000 -0.006 0.000 1.284 65 I HN 0.473 nan 8.210 nan 0.000 0.454 66 H N 1.777 120.778 119.070 -0.114 0.000 2.677 66 H HA -0.166 4.386 4.556 -0.007 0.000 0.321 66 H C 1.540 176.905 175.328 0.062 0.000 1.171 66 H CA 0.853 56.878 56.048 -0.037 0.000 1.139 66 H CB -1.655 28.146 29.762 0.064 0.000 1.515 66 H HN 0.633 nan 8.280 nan 0.000 0.423 67 G N 0.582 109.466 108.800 0.141 0.000 2.166 67 G HA2 -0.366 3.590 3.960 -0.007 0.000 0.260 67 G HA3 -0.366 3.590 3.960 -0.007 0.000 0.260 67 G C 0.476 175.503 174.900 0.212 0.000 0.986 67 G CA 0.595 45.795 45.100 0.167 0.000 0.683 67 G HN 0.609 nan 8.290 nan 0.000 0.527 68 Q N -0.301 119.620 119.800 0.202 0.000 3.027 68 Q HA 0.327 4.663 4.340 -0.007 0.000 0.260 68 Q C 1.094 177.226 176.000 0.221 0.000 1.379 68 Q CA -0.686 55.248 55.803 0.218 0.000 1.038 68 Q CB 0.051 28.903 28.738 0.191 0.000 1.578 68 Q HN 0.559 nan 8.270 nan 0.000 0.571 69 Y N 0.834 121.207 120.300 0.121 0.000 2.165 69 Y HA -0.308 4.238 4.550 -0.007 0.000 0.286 69 Y C 0.970 176.847 175.900 -0.038 0.000 1.155 69 Y CA 1.704 59.814 58.100 0.018 0.000 1.164 69 Y CB 0.042 38.486 38.460 -0.028 0.000 0.978 69 Y HN 0.453 nan 8.280 nan 0.000 0.513 70 Y N 0.280 120.585 120.300 0.009 0.000 2.352 70 Y HA -0.191 4.355 4.550 -0.006 0.000 0.292 70 Y C 2.254 178.107 175.900 -0.079 0.000 1.136 70 Y CA 1.499 59.549 58.100 -0.083 0.000 1.227 70 Y CB -0.333 38.145 38.460 0.031 0.000 0.991 70 Y HN 0.172 nan 8.280 nan 0.000 0.545 71 D N -0.332 120.124 120.400 0.093 0.000 2.149 71 D HA -0.135 4.500 4.640 -0.007 0.000 0.201 71 D C 2.186 178.441 176.300 -0.075 0.000 0.972 71 D CA 0.742 54.767 54.000 0.041 0.000 0.835 71 D CB -0.442 40.410 40.800 0.086 0.000 0.966 71 D HN 0.260 nan 8.370 nan 0.000 0.476 72 L N 1.062 122.203 121.223 -0.136 0.000 2.012 72 L HA -0.150 4.186 4.340 -0.007 0.000 0.210 72 L C 2.173 178.803 176.870 -0.400 0.000 1.073 72 L CA 1.454 56.127 54.840 -0.278 0.000 0.748 72 L CB -0.649 41.285 42.059 -0.209 0.000 0.891 72 L HN -0.005 nan 8.230 nan 0.000 0.431 73 L N -0.942 120.075 121.223 -0.344 0.000 2.083 73 L HA -0.210 4.126 4.340 -0.007 0.000 0.209 73 L C 2.792 179.562 176.870 -0.167 0.000 1.083 73 L CA 1.330 56.055 54.840 -0.192 0.000 0.752 73 L CB -0.601 41.314 42.059 -0.240 0.000 0.899 73 L HN 0.280 nan 8.230 nan 0.000 0.433 74 R N 0.023 120.423 120.500 -0.166 0.000 2.096 74 R HA -0.121 4.214 4.340 -0.007 0.000 0.235 74 R C 2.313 178.459 176.300 -0.257 0.000 1.127 74 R CA 1.111 57.072 56.100 -0.233 0.000 0.968 74 R CB -0.403 29.874 30.300 -0.038 0.000 0.861 74 R HN 0.342 nan 8.270 nan 0.000 0.440 75 L N -0.343 120.776 121.223 -0.173 0.000 2.012 75 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 75 L C 2.223 179.002 176.870 -0.151 0.000 1.073 75 L CA 1.313 56.076 54.840 -0.129 0.000 0.748 75 L CB -0.456 41.466 42.059 -0.229 0.000 0.891 75 L HN 0.070 nan 8.230 nan 0.000 0.431 76 F N 0.174 119.914 119.950 -0.349 0.000 2.186 76 F HA -0.185 4.337 4.527 -0.008 0.000 0.299 76 F C 2.633 177.983 175.800 -0.750 0.000 1.090 76 F CA 1.213 58.785 58.000 -0.712 0.000 1.307 76 F CB -0.759 37.389 39.000 -1.420 0.000 1.019 76 F HN 0.192 nan 8.300 nan 0.000 0.489 77 E N -0.487 119.473 120.200 -0.401 0.000 2.058 77 E HA -0.253 4.093 4.350 -0.007 0.000 0.194 77 E C 2.059 178.581 176.600 -0.131 0.000 0.997 77 E CA 1.689 57.978 56.400 -0.185 0.000 0.801 77 E CB -0.232 29.250 29.700 -0.362 0.000 0.746 77 E HN 0.406 nan 8.360 nan 0.000 0.450 78 Y N -0.734 119.597 120.300 0.052 0.000 2.365 78 Y HA 0.149 4.695 4.550 -0.007 0.000 0.293 78 Y C 2.384 178.321 175.900 0.061 0.000 1.119 78 Y CA 1.008 59.142 58.100 0.057 0.000 1.203 78 Y CB -0.546 37.940 38.460 0.044 0.000 1.026 78 Y HN 0.126 nan 8.280 nan 0.000 0.549 79 G N -1.033 107.891 108.800 0.206 0.000 2.838 79 G HA2 0.384 4.340 3.960 -0.007 0.000 0.210 79 G HA3 0.384 4.340 3.960 -0.007 0.000 0.210 79 G C 0.399 175.405 174.900 0.178 0.000 1.153 79 G CA 0.387 45.599 45.100 0.187 0.000 0.778 79 G HN 0.577 nan 8.290 nan 0.000 0.539 80 G N -0.660 108.243 108.800 0.172 0.000 3.225 80 G HA2 -0.056 3.899 3.960 -0.007 0.000 0.686 80 G HA3 -0.056 3.899 3.960 -0.007 0.000 0.686 80 G C -0.454 174.537 174.900 0.151 0.000 1.105 80 G CA -0.991 44.206 45.100 0.163 0.000 0.831 80 G HN 0.215 nan 8.290 nan 0.000 0.578 81 F N 3.062 123.031 119.950 0.033 0.000 2.518 81 F HA 0.387 4.909 4.527 -0.008 0.000 0.359 81 F C -1.050 174.557 175.800 -0.323 0.000 1.118 81 F CA -1.080 56.788 58.000 -0.219 0.000 1.287 81 F CB 0.695 39.592 39.000 -0.171 0.000 1.132 81 F HN 0.275 nan 8.300 nan 0.000 0.587 82 P HA -0.048 nan 4.420 nan 0.000 0.265 82 P C -2.143 174.776 177.300 -0.635 0.000 1.187 82 P CA -0.609 62.142 63.100 -0.581 0.000 0.766 82 P CB 0.107 31.161 31.700 -1.077 0.000 0.820 83 P HA 0.152 nan 4.420 nan 0.000 0.259 83 P C 0.498 177.651 177.300 -0.245 0.000 1.530 83 P CA 0.182 62.911 63.100 -0.618 0.000 1.022 83 P CB 0.288 31.471 31.700 -0.862 0.000 1.514 84 E N -0.364 119.749 120.200 -0.144 0.000 2.153 84 E HA -0.059 4.286 4.350 -0.007 0.000 0.194 84 E C 0.693 177.264 176.600 -0.049 0.000 0.988 84 E CA 0.813 57.179 56.400 -0.057 0.000 0.811 84 E CB 0.077 29.781 29.700 0.006 0.000 0.746 84 E HN 0.175 nan 8.360 nan 0.000 0.466 85 S N -0.288 115.388 115.700 -0.040 0.000 2.568 85 S HA 0.320 4.786 4.470 -0.007 0.000 0.293 85 S C -0.798 173.723 174.600 -0.132 0.000 1.089 85 S CA -0.981 57.132 58.200 -0.145 0.000 0.945 85 S CB 1.054 64.067 63.200 -0.312 0.000 1.077 85 S HN -0.057 nan 8.310 nan 0.000 0.485 86 N N 1.623 120.231 118.700 -0.153 0.000 2.529 86 N HA 0.417 5.152 4.740 -0.007 0.000 0.278 86 N C -1.543 173.845 175.510 -0.202 0.000 1.146 86 N CA 0.265 53.299 53.050 -0.026 0.000 0.980 86 N CB 0.255 38.760 38.487 0.030 0.000 1.124 86 N HN 0.530 nan 8.380 nan 0.000 0.458 87 Y N 0.400 120.745 120.300 0.075 0.000 2.462 87 Y HA 0.538 5.083 4.550 -0.008 0.000 0.346 87 Y C -0.574 175.300 175.900 -0.044 0.000 0.976 87 Y CA -1.050 57.025 58.100 -0.042 0.000 1.044 87 Y CB 1.719 40.173 38.460 -0.011 0.000 1.230 87 Y HN 0.283 nan 8.280 nan 0.000 0.455 88 L N 3.812 125.059 121.223 0.040 0.000 2.376 88 L HA 0.643 4.979 4.340 -0.007 0.000 0.275 88 L C -2.000 174.831 176.870 -0.064 0.000 0.987 88 L CA -0.615 54.263 54.840 0.063 0.000 0.828 88 L CB 0.447 42.507 42.059 0.002 0.000 1.249 88 L HN 0.390 nan 8.230 nan 0.000 0.409 89 F N 4.834 124.790 119.950 0.010 0.000 2.422 89 F HA 0.443 4.966 4.527 -0.007 0.000 0.333 89 F C 0.875 176.717 175.800 0.070 0.000 1.095 89 F CA -0.489 57.552 58.000 0.070 0.000 1.038 89 F CB 1.597 40.703 39.000 0.177 0.000 1.156 89 F HN 0.365 nan 8.300 nan 0.000 0.483 90 L N 2.465 123.776 121.223 0.146 0.000 2.628 90 L HA 0.419 4.755 4.340 -0.007 0.000 0.229 90 L C 0.804 177.667 176.870 -0.012 0.000 1.137 90 L CA 0.150 55.017 54.840 0.046 0.000 0.909 90 L CB -0.744 41.309 42.059 -0.010 0.000 1.137 90 L HN 0.912 nan 8.230 nan 0.000 0.470 91 G N -0.454 108.180 108.800 -0.276 0.000 2.434 91 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.671 91 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.671 91 G C -0.829 173.333 174.900 -1.229 0.000 1.280 91 G CA -0.691 43.821 45.100 -0.980 0.000 0.975 91 G HN 0.120 nan 8.290 nan 0.000 0.510 92 D N -1.499 118.124 120.400 -1.296 0.000 2.828 92 D HA -0.145 4.491 4.640 -0.007 0.000 0.241 92 D C 0.749 176.421 176.300 -1.046 0.000 1.142 92 D CA 1.584 54.942 54.000 -1.071 0.000 0.755 92 D CB -1.162 39.076 40.800 -0.938 0.000 1.014 92 D HN 0.639 nan 8.370 nan 0.000 0.420 93 Y N -1.256 118.751 120.300 -0.490 0.000 2.365 93 Y HA 0.106 4.651 4.550 -0.007 0.000 0.293 93 Y C 1.788 177.497 175.900 -0.318 0.000 1.119 93 Y CA 0.634 58.514 58.100 -0.366 0.000 1.203 93 Y CB 0.022 38.290 38.460 -0.320 0.000 1.026 93 Y HN 0.260 nan 8.280 nan 0.000 0.549 94 V N -3.271 116.492 119.914 -0.252 0.000 3.166 94 V HA 0.636 4.752 4.120 -0.007 0.000 0.317 94 V C -0.795 175.346 176.094 0.077 0.000 1.136 94 V CA -1.344 60.835 62.300 -0.202 0.000 1.035 94 V CB 1.800 33.201 31.823 -0.704 0.000 1.110 94 V HN 0.176 nan 8.190 nan 0.000 0.450 95 D N 0.326 120.852 120.400 0.210 0.000 10.737 95 D HA -0.075 4.561 4.640 -0.007 0.000 0.342 95 D C 0.753 177.193 176.300 0.234 0.000 3.138 95 D CA 0.699 54.891 54.000 0.320 0.000 2.684 95 D CB -0.173 40.899 40.800 0.453 0.000 1.221 95 D HN 1.002 nan 8.370 nan 0.000 0.944 96 R N -1.935 118.675 120.500 0.184 0.000 2.198 96 R HA -0.177 4.158 4.340 -0.007 0.000 0.155 96 R C 1.097 177.459 176.300 0.102 0.000 0.877 96 R CA 2.276 58.425 56.100 0.081 0.000 1.870 96 R CB -2.055 28.191 30.300 -0.091 0.000 0.812 96 R HN 0.698 nan 8.270 nan 0.000 0.662 97 G N 0.380 109.278 108.800 0.162 0.000 2.563 97 G HA2 0.385 4.341 3.960 -0.007 0.000 0.283 97 G HA3 0.385 4.341 3.960 -0.007 0.000 0.283 97 G C 0.708 175.703 174.900 0.159 0.000 1.309 97 G CA 0.095 45.295 45.100 0.165 0.000 1.022 97 G HN 0.202 nan 8.290 nan 0.000 0.501 98 K N -1.074 119.422 120.400 0.161 0.000 2.356 98 K HA 0.085 4.401 4.320 -0.007 0.000 0.195 98 K C 0.820 177.519 176.600 0.166 0.000 1.037 98 K CA 0.656 57.032 56.287 0.148 0.000 1.014 98 K CB 0.432 33.014 32.500 0.138 0.000 0.815 98 K HN 0.368 nan 8.250 nan 0.000 0.507 99 Q N -0.196 119.718 119.800 0.190 0.000 2.563 99 Q HA 0.220 4.556 4.340 -0.007 0.000 0.367 99 Q C -0.048 176.034 176.000 0.136 0.000 0.845 99 Q CA -0.172 55.731 55.803 0.166 0.000 1.077 99 Q CB 1.506 30.373 28.738 0.215 0.000 1.409 99 Q HN 0.026 nan 8.270 nan 0.000 0.396 100 S N 0.203 116.005 115.700 0.170 0.000 2.382 100 S HA -0.126 4.340 4.470 -0.007 0.000 0.228 100 S C 1.691 176.358 174.600 0.111 0.000 1.027 100 S CA 1.118 59.400 58.200 0.137 0.000 0.991 100 S CB 0.097 63.424 63.200 0.211 0.000 0.823 100 S HN 0.463 nan 8.310 nan 0.000 0.469 101 L N 0.932 122.269 121.223 0.190 0.000 2.027 101 L HA -0.130 4.205 4.340 -0.007 0.000 0.206 101 L C 2.516 179.389 176.870 0.006 0.000 1.074 101 L CA 1.244 56.184 54.840 0.167 0.000 0.745 101 L CB -0.516 41.680 42.059 0.229 0.000 0.898 101 L HN 0.187 nan 8.230 nan 0.000 0.433 102 E N -0.478 119.627 120.200 -0.159 0.000 2.077 102 E HA -0.175 4.170 4.350 -0.007 0.000 0.193 102 E C 2.117 178.461 176.600 -0.427 0.000 0.989 102 E CA 1.781 57.866 56.400 -0.525 0.000 0.800 102 E CB -0.407 28.561 29.700 -1.220 0.000 0.746 102 E HN 0.361 nan 8.360 nan 0.000 0.452 103 T N 0.855 115.313 114.554 -0.160 0.000 2.622 103 T HA -0.174 4.172 4.350 -0.007 0.000 0.266 103 T C 1.871 176.574 174.700 0.005 0.000 1.047 103 T CA 1.310 63.466 62.100 0.093 0.000 1.159 103 T CB -0.363 68.579 68.868 0.124 0.000 0.863 103 T HN 0.071 nan 8.240 nan 0.000 0.422 104 I N 0.689 121.243 120.570 -0.027 0.000 2.315 104 I HA -0.088 4.078 4.170 -0.007 0.000 0.248 104 I C 2.358 178.504 176.117 0.048 0.000 1.117 104 I CA 0.720 62.009 61.300 -0.019 0.000 1.404 104 I CB -0.542 37.455 38.000 -0.005 0.000 1.071 104 I HN 0.308 nan 8.210 nan 0.000 0.419 105 C N -0.263 119.072 119.300 0.059 0.000 2.429 105 C HA -0.095 4.360 4.460 -0.007 0.000 0.277 105 C C 2.654 177.603 174.990 -0.068 0.000 1.262 105 C CA 0.762 59.799 59.018 0.032 0.000 1.733 105 C CB -1.250 26.497 27.740 0.013 0.000 2.010 105 C HN 0.606 nan 8.230 nan 0.000 0.483 106 L N 0.642 121.823 121.223 -0.070 0.000 2.046 106 L HA -0.065 4.271 4.340 -0.007 0.000 0.208 106 L C 2.298 179.063 176.870 -0.175 0.000 1.077 106 L CA 1.799 56.556 54.840 -0.138 0.000 0.747 106 L CB -0.706 41.408 42.059 0.092 0.000 0.896 106 L HN 0.301 nan 8.230 nan 0.000 0.432 107 L N -1.356 119.837 121.223 -0.050 0.000 2.046 107 L HA -0.246 4.090 4.340 -0.007 0.000 0.208 107 L C 2.505 179.373 176.870 -0.004 0.000 1.077 107 L CA 1.310 56.141 54.840 -0.015 0.000 0.747 107 L CB -0.637 41.273 42.059 -0.248 0.000 0.896 107 L HN 0.293 nan 8.230 nan 0.000 0.432 108 L N -0.453 120.759 121.223 -0.019 0.000 2.093 108 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 108 L C 2.908 179.705 176.870 -0.122 0.000 1.085 108 L CA 1.041 55.880 54.840 -0.002 0.000 0.755 108 L CB -0.761 41.324 42.059 0.043 0.000 0.904 108 L HN 0.240 nan 8.230 nan 0.000 0.435 109 A N -0.590 122.111 122.820 -0.198 0.000 1.902 109 A HA -0.239 4.077 4.320 -0.007 0.000 0.217 109 A C 2.054 179.446 177.584 -0.321 0.000 1.181 109 A CA 1.508 53.376 52.037 -0.281 0.000 0.623 109 A CB -0.773 18.016 19.000 -0.351 0.000 0.818 109 A HN 0.337 nan 8.150 nan 0.000 0.443 110 Y N -0.100 119.942 120.300 -0.429 0.000 2.293 110 Y HA -0.109 4.436 4.550 -0.008 0.000 0.291 110 Y C 2.346 177.887 175.900 -0.599 0.000 1.137 110 Y CA 1.499 59.190 58.100 -0.682 0.000 1.202 110 Y CB -0.438 37.259 38.460 -1.271 0.000 0.990 110 Y HN 0.334 nan 8.280 nan 0.000 0.537 111 K N 0.821 121.101 120.400 -0.201 0.000 2.057 111 K HA -0.117 4.198 4.320 -0.007 0.000 0.207 111 K C 1.726 178.246 176.600 -0.133 0.000 1.049 111 K CA 1.538 57.832 56.287 0.011 0.000 0.931 111 K CB -0.666 31.896 32.500 0.103 0.000 0.714 111 K HN 0.328 nan 8.250 nan 0.000 0.440 112 I N 0.183 120.632 120.570 -0.201 0.000 2.353 112 I HA -0.184 3.982 4.170 -0.007 0.000 0.248 112 I C 2.405 178.369 176.117 -0.255 0.000 1.119 112 I CA 1.064 62.232 61.300 -0.220 0.000 1.417 112 I CB -0.193 37.678 38.000 -0.216 0.000 1.078 112 I HN 0.160 nan 8.210 nan 0.000 0.421 113 K N 0.618 120.795 120.400 -0.371 0.000 2.097 113 K HA -0.121 4.195 4.320 -0.007 0.000 0.205 113 K C -0.043 176.155 176.600 -0.671 0.000 1.050 113 K CA 1.306 57.213 56.287 -0.633 0.000 0.938 113 K CB 0.206 32.127 32.500 -0.965 0.000 0.718 113 K HN 0.230 nan 8.250 nan 0.000 0.442 114 Y N -0.135 120.117 120.300 -0.079 0.000 2.470 114 Y HA 0.274 4.820 4.550 -0.005 0.000 0.352 114 Y C -2.164 173.694 175.900 -0.069 0.000 0.967 114 Y CA -2.613 55.454 58.100 -0.055 0.000 1.121 114 Y CB 1.141 39.571 38.460 -0.050 0.000 1.149 114 Y HN 0.110 nan 8.280 nan 0.000 0.641 115 P HA -0.124 nan 4.420 nan 0.000 0.222 115 P C 0.386 177.606 177.300 -0.135 0.000 1.147 115 P CA 1.461 64.515 63.100 -0.076 0.000 0.790 115 P CB 0.537 32.202 31.700 -0.057 0.000 0.780 116 E N -1.012 119.187 120.200 -0.002 0.000 2.481 116 E HA 0.084 4.430 4.350 -0.007 0.000 0.198 116 E C 0.402 177.120 176.600 0.196 0.000 1.027 116 E CA 0.050 56.532 56.400 0.137 0.000 0.900 116 E CB -0.134 29.663 29.700 0.162 0.000 0.993 116 E HN 0.316 nan 8.360 nan 0.000 0.482 117 N N -0.223 118.503 118.700 0.043 0.000 2.143 117 N HA 0.157 4.892 4.740 -0.007 0.000 0.229 117 N C -1.218 174.401 175.510 0.181 0.000 1.294 117 N CA -0.125 53.028 53.050 0.171 0.000 0.883 117 N CB 0.911 39.470 38.487 0.121 0.000 1.148 117 N HN -0.041 nan 8.380 nan 0.000 0.511 118 F N 0.757 120.487 119.950 -0.366 0.000 2.588 118 F HA 0.522 5.044 4.527 -0.009 0.000 0.318 118 F C -1.883 173.590 175.800 -0.545 0.000 1.155 118 F CA -0.932 56.980 58.000 -0.147 0.000 0.967 118 F CB 0.957 39.974 39.000 0.029 0.000 1.236 118 F HN -0.254 nan 8.300 nan 0.000 0.455 119 F N 6.150 126.059 119.950 -0.069 0.000 2.569 119 F HA 0.678 5.200 4.527 -0.008 0.000 0.312 119 F C -1.205 174.622 175.800 0.045 0.000 1.109 119 F CA -0.873 57.175 58.000 0.078 0.000 0.919 119 F CB 2.132 41.177 39.000 0.075 0.000 1.211 119 F HN 0.176 nan 8.300 nan 0.000 0.446 120 L N 4.437 125.842 121.223 0.304 0.000 2.376 120 L HA 0.568 4.903 4.340 -0.007 0.000 0.275 120 L C -0.769 176.194 176.870 0.154 0.000 0.987 120 L CA -0.554 54.422 54.840 0.228 0.000 0.828 120 L CB 1.784 43.908 42.059 0.107 0.000 1.249 120 L HN 0.511 nan 8.230 nan 0.000 0.409 121 L N 2.278 123.601 121.223 0.167 0.000 2.387 121 L HA 0.537 4.873 4.340 -0.007 0.000 0.266 121 L C 0.355 177.202 176.870 -0.039 0.000 1.059 121 L CA -0.764 54.091 54.840 0.026 0.000 0.801 121 L CB 1.348 43.401 42.059 -0.010 0.000 1.223 121 L HN 0.581 nan 8.230 nan 0.000 0.456 122 R N -0.032 120.388 120.500 -0.132 0.000 2.308 122 R HA 0.412 4.747 4.340 -0.007 0.000 0.305 122 R C -0.135 175.941 176.300 -0.374 0.000 1.053 122 R CA -0.154 55.808 56.100 -0.230 0.000 0.957 122 R CB 1.098 31.296 30.300 -0.169 0.000 1.022 122 R HN 0.807 nan 8.270 nan 0.000 0.461 123 G N 1.517 109.930 108.800 -0.645 0.000 2.521 123 G HA2 0.011 3.967 3.960 -0.007 0.000 0.323 123 G HA3 0.011 3.967 3.960 -0.007 0.000 0.323 123 G C 0.545 175.007 174.900 -0.730 0.000 1.211 123 G CA -0.714 43.733 45.100 -1.088 0.000 0.979 123 G HN 0.832 nan 8.290 nan 0.000 0.490 124 N N -0.949 117.277 118.700 -0.790 0.000 2.453 124 N HA -0.136 4.600 4.740 -0.007 0.000 0.183 124 N C 1.005 176.256 175.510 -0.431 0.000 1.041 124 N CA 1.004 53.671 53.050 -0.638 0.000 0.900 124 N CB -0.278 37.386 38.487 -1.372 0.000 0.961 124 N HN 0.653 nan 8.380 nan 0.000 0.443 125 H N -0.134 118.694 119.070 -0.404 0.000 2.548 125 H HA 0.151 4.702 4.556 -0.008 0.000 0.265 125 H C -0.029 175.142 175.328 -0.262 0.000 0.969 125 H CA 0.200 56.123 56.048 -0.209 0.000 1.155 125 H CB 0.502 30.185 29.762 -0.132 0.000 1.394 125 H HN 0.280 nan 8.280 nan 0.000 0.570 126 E N 1.170 121.147 120.200 -0.372 0.000 2.261 126 E HA 0.132 4.478 4.350 -0.007 0.000 0.308 126 E C -0.904 175.638 176.600 -0.097 0.000 1.400 126 E CA -0.126 55.914 56.400 -0.601 0.000 1.542 126 E CB -0.022 29.169 29.700 -0.847 0.000 1.369 126 E HN 0.215 nan 8.360 nan 0.000 0.493 127 C N 0.110 119.481 119.300 0.117 0.000 2.947 127 C HA 0.626 5.081 4.460 -0.007 0.000 0.401 127 C C 1.529 176.699 174.990 0.300 0.000 1.019 127 C CA -0.179 58.951 59.018 0.188 0.000 1.230 127 C CB 0.386 28.202 27.740 0.127 0.000 1.644 127 C HN 0.564 nan 8.230 nan 0.000 0.523 128 A N 3.693 126.685 122.820 0.286 0.000 1.908 128 A HA -0.049 4.267 4.320 -0.007 0.000 0.218 128 A C 2.227 180.086 177.584 0.458 0.000 1.181 128 A CA 2.573 54.845 52.037 0.392 0.000 0.627 128 A CB -0.771 18.298 19.000 0.115 0.000 0.818 128 A HN 1.141 nan 8.150 nan 0.000 0.445 129 S N -0.218 115.656 115.700 0.291 0.000 2.374 129 S HA -0.145 4.320 4.470 -0.007 0.000 0.227 129 S C 1.787 176.537 174.600 0.250 0.000 1.037 129 S CA 1.550 59.888 58.200 0.230 0.000 1.024 129 S CB -0.336 62.965 63.200 0.169 0.000 0.861 129 S HN 0.486 nan 8.310 nan 0.000 0.456 130 I N 2.094 122.834 120.570 0.283 0.000 2.277 130 I HA -0.052 4.114 4.170 -0.007 0.000 0.243 130 I C 1.895 178.253 176.117 0.402 0.000 1.094 130 I CA 0.889 62.376 61.300 0.311 0.000 1.393 130 I CB -1.587 36.483 38.000 0.116 0.000 1.078 130 I HN 0.222 nan 8.210 nan 0.000 0.417 131 N N 1.280 120.253 118.700 0.455 0.000 2.091 131 N HA -0.256 4.480 4.740 -0.007 0.000 0.193 131 N C 1.904 177.654 175.510 0.400 0.000 1.021 131 N CA 1.271 54.671 53.050 0.583 0.000 0.862 131 N CB -0.552 38.508 38.487 0.956 0.000 1.018 131 N HN 0.198 nan 8.380 nan 0.000 0.429 132 R N 0.856 121.524 120.500 0.281 0.000 2.103 132 R HA 0.023 4.359 4.340 -0.007 0.000 0.242 132 R C 1.945 178.202 176.300 -0.072 0.000 1.142 132 R CA 1.227 57.276 56.100 -0.085 0.000 0.960 132 R CB -0.432 29.792 30.300 -0.126 0.000 0.858 132 R HN 0.347 nan 8.270 nan 0.000 0.439 133 I N -2.110 118.460 120.570 0.000 0.000 2.731 133 I HA -0.084 4.082 4.170 -0.007 0.000 0.260 133 I C 0.833 176.816 176.117 -0.223 0.000 1.138 133 I CA 0.604 61.793 61.300 -0.185 0.000 1.461 133 I CB 0.072 37.854 38.000 -0.363 0.000 1.128 133 I HN 0.068 nan 8.210 nan 0.000 0.438 134 Y N 0.523 120.932 120.300 0.181 0.000 2.493 134 Y HA 0.356 4.902 4.550 -0.008 0.000 0.275 134 Y C 1.532 177.563 175.900 0.219 0.000 1.183 134 Y CA 0.372 58.600 58.100 0.212 0.000 1.258 134 Y CB 0.696 39.345 38.460 0.315 0.000 1.108 134 Y HN 0.221 nan 8.280 nan 0.000 0.521 135 G N -1.128 107.849 108.800 0.294 0.000 2.797 135 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.195 135 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.195 135 G C 0.924 175.992 174.900 0.280 0.000 1.026 135 G CA 0.105 45.353 45.100 0.246 0.000 0.759 135 G HN 0.228 nan 8.290 nan 0.000 0.475 136 F N 1.236 121.308 119.950 0.204 0.000 2.186 136 F HA 0.175 4.697 4.527 -0.009 0.000 0.299 136 F C 2.201 178.050 175.800 0.082 0.000 1.090 136 F CA 1.640 59.752 58.000 0.187 0.000 1.307 136 F CB -0.466 38.716 39.000 0.303 0.000 1.019 136 F HN 0.291 nan 8.300 nan 0.000 0.489 137 Y N 1.274 121.435 120.300 -0.232 0.000 2.128 137 Y HA -0.285 4.260 4.550 -0.008 0.000 0.284 137 Y C 2.269 177.884 175.900 -0.474 0.000 1.154 137 Y CA 2.319 59.932 58.100 -0.813 0.000 1.149 137 Y CB -0.717 37.185 38.460 -0.929 0.000 0.976 137 Y HN 0.041 nan 8.280 nan 0.000 0.505 138 D N 0.092 120.400 120.400 -0.153 0.000 2.117 138 D HA -0.204 4.431 4.640 -0.007 0.000 0.197 138 D C 2.047 178.234 176.300 -0.189 0.000 0.987 138 D CA 1.636 55.536 54.000 -0.166 0.000 0.829 138 D CB -0.365 40.431 40.800 -0.007 0.000 0.961 138 D HN 0.623 nan 8.370 nan 0.000 0.460 139 E N 0.027 120.155 120.200 -0.119 0.000 2.051 139 E HA -0.161 4.185 4.350 -0.007 0.000 0.192 139 E C 2.086 178.604 176.600 -0.137 0.000 0.991 139 E CA 1.011 57.369 56.400 -0.070 0.000 0.799 139 E CB 0.054 29.789 29.700 0.058 0.000 0.748 139 E HN 0.175 nan 8.360 nan 0.000 0.449 140 C N 0.744 119.856 119.300 -0.313 0.000 2.429 140 C HA -0.083 4.373 4.460 -0.007 0.000 0.277 140 C C 2.630 177.521 174.990 -0.165 0.000 1.262 140 C CA 1.023 59.913 59.018 -0.214 0.000 1.733 140 C CB -0.739 26.807 27.740 -0.324 0.000 2.010 140 C HN 0.481 nan 8.230 nan 0.000 0.483 141 K N 0.757 120.937 120.400 -0.366 0.000 2.097 141 K HA -0.188 4.128 4.320 -0.007 0.000 0.206 141 K C 2.364 178.854 176.600 -0.184 0.000 1.049 141 K CA 1.368 57.456 56.287 -0.332 0.000 0.933 141 K CB -0.234 31.948 32.500 -0.529 0.000 0.717 141 K HN 0.445 nan 8.250 nan 0.000 0.442 142 R N 0.238 120.641 120.500 -0.161 0.000 2.062 142 R HA -0.036 4.299 4.340 -0.007 0.000 0.229 142 R C 2.029 178.253 176.300 -0.126 0.000 1.128 142 R CA 1.356 57.386 56.100 -0.116 0.000 0.960 142 R CB 0.069 30.316 30.300 -0.088 0.000 0.855 142 R HN 0.112 nan 8.270 nan 0.000 0.432 143 R N -1.926 118.499 120.500 -0.126 0.000 2.223 143 R HA 0.102 4.438 4.340 -0.007 0.000 0.198 143 R C 0.361 176.292 176.300 -0.614 0.000 0.984 143 R CA 0.630 56.562 56.100 -0.279 0.000 1.018 143 R CB 0.427 30.628 30.300 -0.166 0.000 0.945 143 R HN 0.215 nan 8.270 nan 0.000 0.479 144 Y N -0.644 119.627 120.300 -0.049 0.000 2.264 144 Y HA 0.232 4.780 4.550 -0.005 0.000 0.090 144 Y C -0.367 175.503 175.900 -0.050 0.000 1.174 144 Y CA -0.861 57.220 58.100 -0.031 0.000 1.723 144 Y CB 0.296 38.758 38.460 0.005 0.000 1.091 144 Y HN -0.052 nan 8.280 nan 0.000 0.216 145 N N -0.838 117.954 118.700 0.153 0.000 2.927 145 N HA 0.251 4.986 4.740 -0.007 0.000 0.248 145 N C -0.408 175.130 175.510 0.047 0.000 1.443 145 N CA -0.380 52.696 53.050 0.043 0.000 0.870 145 N CB 0.583 39.099 38.487 0.049 0.000 1.444 145 N HN 0.331 nan 8.380 nan 0.000 0.519 146 I N -2.838 117.745 120.570 0.022 0.000 2.676 146 I HA 0.144 4.309 4.170 -0.007 0.000 0.259 146 I C 1.838 178.102 176.117 0.246 0.000 1.194 146 I CA 0.943 62.318 61.300 0.125 0.000 1.473 146 I CB -0.290 37.778 38.000 0.113 0.000 1.096 146 I HN 0.705 nan 8.210 nan 0.000 0.443 147 K N 0.771 121.254 120.400 0.138 0.000 2.057 147 K HA -0.167 4.149 4.320 -0.007 0.000 0.207 147 K C 2.099 178.738 176.600 0.066 0.000 1.049 147 K CA 1.633 57.977 56.287 0.094 0.000 0.931 147 K CB -0.222 32.307 32.500 0.049 0.000 0.714 147 K HN 0.381 nan 8.250 nan 0.000 0.440 148 L N 0.303 121.569 121.223 0.072 0.000 2.093 148 L HA -0.098 4.238 4.340 -0.007 0.000 0.208 148 L C 1.921 178.871 176.870 0.135 0.000 1.085 148 L CA 1.520 56.364 54.840 0.008 0.000 0.755 148 L CB -0.591 41.462 42.059 -0.011 0.000 0.904 148 L HN 0.409 nan 8.230 nan 0.000 0.435 149 W N 0.843 122.171 121.300 0.045 0.000 2.335 149 W HA -0.304 4.355 4.660 -0.002 0.000 0.311 149 W C 2.598 179.199 176.519 0.137 0.000 1.213 149 W CA 2.311 59.717 57.345 0.102 0.000 1.274 149 W CB -0.291 29.173 29.460 0.007 0.000 1.148 149 W HN 0.102 nan 8.180 nan 0.000 0.498 150 K N -0.057 120.301 120.400 -0.070 0.000 2.097 150 K HA -0.137 4.179 4.320 -0.007 0.000 0.206 150 K C 1.962 178.425 176.600 -0.228 0.000 1.049 150 K CA 2.505 58.624 56.287 -0.279 0.000 0.933 150 K CB -0.944 31.496 32.500 -0.100 0.000 0.717 150 K HN 0.128 nan 8.250 nan 0.000 0.442 151 T N 0.516 114.967 114.554 -0.172 0.000 2.720 151 T HA -0.112 4.233 4.350 -0.007 0.000 0.268 151 T C 1.463 175.975 174.700 -0.315 0.000 1.037 151 T CA 1.645 63.601 62.100 -0.241 0.000 1.144 151 T CB -0.427 68.266 68.868 -0.291 0.000 0.864 151 T HN 0.121 nan 8.240 nan 0.000 0.444 152 F N 1.712 121.478 119.950 -0.307 0.000 2.095 152 F HA -0.125 4.400 4.527 -0.003 0.000 0.298 152 F C 2.879 178.154 175.800 -0.874 0.000 1.104 152 F CA 1.128 58.795 58.000 -0.556 0.000 1.232 152 F CB -1.318 37.472 39.000 -0.350 0.000 0.987 152 F HN 0.091 nan 8.300 nan 0.000 0.475 153 T N -0.544 113.751 114.554 -0.431 0.000 2.720 153 T HA -0.202 4.143 4.350 -0.007 0.000 0.268 153 T C 1.485 176.100 174.700 -0.142 0.000 1.037 153 T CA 1.742 63.669 62.100 -0.288 0.000 1.144 153 T CB -0.410 68.201 68.868 -0.429 0.000 0.864 153 T HN 0.145 nan 8.240 nan 0.000 0.444 154 D N 0.252 120.555 120.400 -0.161 0.000 2.149 154 D HA -0.085 4.551 4.640 -0.007 0.000 0.198 154 D C 2.295 178.589 176.300 -0.010 0.000 0.990 154 D CA 0.699 54.655 54.000 -0.074 0.000 0.839 154 D CB -0.648 40.099 40.800 -0.089 0.000 0.948 154 D HN 0.400 nan 8.370 nan 0.000 0.460 155 C N 0.144 119.418 119.300 -0.043 0.000 2.476 155 C HA -0.130 4.326 4.460 -0.007 0.000 0.278 155 C C 2.584 177.727 174.990 0.255 0.000 1.274 155 C CA 0.138 59.216 59.018 0.100 0.000 1.713 155 C CB -1.463 26.306 27.740 0.049 0.000 2.039 155 C HN 0.142 nan 8.230 nan 0.000 0.484 156 F N 2.211 122.233 119.950 0.120 0.000 2.154 156 F HA -0.095 4.429 4.527 -0.006 0.000 0.301 156 F C 2.184 177.988 175.800 0.007 0.000 1.087 156 F CA 1.538 59.569 58.000 0.052 0.000 1.274 156 F CB -1.513 37.526 39.000 0.066 0.000 1.009 156 F HN 0.335 nan 8.300 nan 0.000 0.485 157 N N -0.988 117.840 118.700 0.213 0.000 2.573 157 N HA -0.110 4.626 4.740 -0.007 0.000 0.187 157 N C 1.351 176.916 175.510 0.092 0.000 1.107 157 N CA 0.823 53.945 53.050 0.120 0.000 0.918 157 N CB -0.472 38.063 38.487 0.080 0.000 0.966 157 N HN 0.244 nan 8.380 nan 0.000 0.448 158 C N 0.025 119.394 119.300 0.114 0.000 3.038 158 C HA 0.359 4.814 4.460 -0.007 0.000 0.279 158 C C 0.946 175.953 174.990 0.029 0.000 1.276 158 C CA -0.927 58.162 59.018 0.118 0.000 1.697 158 C CB -0.878 26.987 27.740 0.209 0.000 2.032 158 C HN 0.241 nan 8.230 nan 0.000 0.636 159 L N 3.638 124.783 121.223 -0.130 0.000 2.483 159 L HA 0.199 4.535 4.340 -0.007 0.000 0.276 159 L C -1.656 175.117 176.870 -0.163 0.000 1.213 159 L CA -0.879 53.727 54.840 -0.390 0.000 0.843 159 L CB 0.264 42.112 42.059 -0.351 0.000 1.107 159 L HN 0.020 nan 8.230 nan 0.000 0.487 160 P HA 0.031 nan 4.420 nan 0.000 0.273 160 P C 0.295 177.565 177.300 -0.050 0.000 1.250 160 P CA -0.006 63.078 63.100 -0.027 0.000 0.793 160 P CB 0.827 32.549 31.700 0.037 0.000 1.011 161 I N -3.445 117.106 120.570 -0.031 0.000 4.288 161 I HA 0.593 4.759 4.170 -0.007 0.000 0.331 161 I C 0.311 176.384 176.117 -0.073 0.000 1.322 161 I CA -0.264 61.010 61.300 -0.043 0.000 1.149 161 I CB 0.577 38.571 38.000 -0.011 0.000 1.112 161 I HN 0.226 nan 8.210 nan 0.000 0.403 162 A N 1.179 123.941 122.820 -0.097 0.000 2.610 162 A HA 0.902 5.218 4.320 -0.007 0.000 0.291 162 A C -1.463 175.995 177.584 -0.211 0.000 1.086 162 A CA -0.085 51.815 52.037 -0.228 0.000 0.677 162 A CB 1.385 20.231 19.000 -0.257 0.000 1.278 162 A HN 0.457 nan 8.150 nan 0.000 0.414 163 A N 0.314 122.941 122.820 -0.322 0.000 2.515 163 A HA 0.812 5.127 4.320 -0.007 0.000 0.298 163 A C -1.231 176.212 177.584 -0.235 0.000 1.059 163 A CA -0.365 51.534 52.037 -0.230 0.000 0.698 163 A CB 0.962 19.837 19.000 -0.208 0.000 1.289 163 A HN 0.886 nan 8.150 nan 0.000 0.404 164 I N 1.804 122.304 120.570 -0.116 0.000 2.436 164 I HA 0.369 4.534 4.170 -0.007 0.000 0.289 164 I C -0.777 175.306 176.117 -0.057 0.000 1.010 164 I CA -0.964 60.316 61.300 -0.032 0.000 1.098 164 I CB 2.039 40.078 38.000 0.064 0.000 1.266 164 I HN 0.315 nan 8.210 nan 0.000 0.434 165 V N 5.380 125.267 119.914 -0.045 0.000 2.364 165 V HA 0.149 4.265 4.120 -0.007 0.000 0.272 165 V C 0.210 176.289 176.094 -0.025 0.000 1.036 165 V CA -0.373 61.893 62.300 -0.055 0.000 0.880 165 V CB 0.793 32.580 31.823 -0.061 0.000 0.991 165 V HN 0.816 nan 8.190 nan 0.000 0.460 166 D N 3.995 124.376 120.400 -0.031 0.000 2.702 166 D HA -0.220 4.415 4.640 -0.007 0.000 0.233 166 D C 0.947 177.245 176.300 -0.002 0.000 1.164 166 D CA 1.341 55.330 54.000 -0.018 0.000 0.638 166 D CB -0.615 40.173 40.800 -0.020 0.000 1.041 166 D HN 1.031 nan 8.370 nan 0.000 0.422 167 E N -2.447 117.757 120.200 0.006 0.000 3.170 167 E HA -0.314 4.032 4.350 -0.007 0.000 0.284 167 E C 1.092 177.712 176.600 0.034 0.000 0.967 167 E CA 1.128 57.540 56.400 0.020 0.000 0.919 167 E CB -0.354 29.351 29.700 0.008 0.000 1.469 167 E HN 0.356 nan 8.360 nan 0.000 0.444 168 K N -0.793 119.632 120.400 0.043 0.000 2.585 168 K HA 0.301 4.617 4.320 -0.007 0.000 0.210 168 K C 0.539 177.194 176.600 0.092 0.000 1.504 168 K CA 0.301 56.622 56.287 0.056 0.000 1.029 168 K CB 1.065 33.585 32.500 0.034 0.000 1.332 168 K HN 0.091 nan 8.250 nan 0.000 0.569 169 I N 2.047 122.667 120.570 0.085 0.000 2.354 169 I HA 0.252 4.418 4.170 -0.007 0.000 0.286 169 I C -0.708 175.492 176.117 0.137 0.000 1.007 169 I CA -0.986 60.379 61.300 0.107 0.000 1.167 169 I CB 0.872 38.900 38.000 0.048 0.000 1.320 169 I HN -0.146 nan 8.210 nan 0.000 0.458 170 F N 7.162 127.153 119.950 0.067 0.000 2.424 170 F HA 0.438 4.961 4.527 -0.007 0.000 0.356 170 F C -0.162 175.661 175.800 0.039 0.000 1.110 170 F CA -0.331 57.710 58.000 0.068 0.000 1.161 170 F CB 0.489 39.584 39.000 0.158 0.000 1.115 170 F HN 0.392 nan 8.300 nan 0.000 0.507 171 C N 5.877 124.823 119.300 -0.589 0.000 2.379 171 C HA 0.772 5.227 4.460 -0.007 0.000 0.323 171 C C -0.370 174.267 174.990 -0.589 0.000 1.262 171 C CA -0.998 57.769 59.018 -0.419 0.000 1.581 171 C CB -0.364 27.228 27.740 -0.247 0.000 2.221 171 C HN 1.096 nan 8.230 nan 0.000 0.497 172 C N 1.494 120.595 119.300 -0.332 0.000 3.321 172 C HA 0.563 5.018 4.460 -0.007 0.000 0.329 172 C C 1.070 175.996 174.990 -0.108 0.000 1.394 172 C CA -0.492 58.393 59.018 -0.222 0.000 1.291 172 C CB 0.508 28.131 27.740 -0.196 0.000 1.606 172 C HN 1.003 nan 8.230 nan 0.000 0.463 173 H N 0.817 119.786 119.070 -0.169 0.000 2.299 173 H HA 0.197 4.749 4.556 -0.007 0.000 0.302 173 H C 1.713 176.933 175.328 -0.180 0.000 1.078 173 H CA 3.217 59.147 56.048 -0.196 0.000 1.323 173 H CB -0.210 29.383 29.762 -0.280 0.000 1.381 173 H HN 0.916 nan 8.280 nan 0.000 0.498 174 G N -1.626 107.024 108.800 -0.250 0.000 2.682 174 G HA2 0.445 4.401 3.960 -0.007 0.000 0.221 174 G HA3 0.445 4.401 3.960 -0.007 0.000 0.221 174 G C 0.451 175.364 174.900 0.022 0.000 1.386 174 G CA 0.409 45.341 45.100 -0.279 0.000 0.909 174 G HN 0.795 nan 8.290 nan 0.000 0.558 175 G N -1.435 107.424 108.800 0.098 0.000 2.435 175 G HA2 0.415 4.371 3.960 -0.007 0.000 0.296 175 G HA3 0.415 4.371 3.960 -0.007 0.000 0.296 175 G C -1.122 173.733 174.900 -0.075 0.000 1.240 175 G CA -0.782 44.394 45.100 0.126 0.000 0.872 175 G HN 0.385 nan 8.290 nan 0.000 0.480 176 L N 0.320 121.226 121.223 -0.530 0.000 2.475 176 L HA 0.647 4.983 4.340 -0.007 0.000 0.253 176 L C 0.708 177.558 176.870 -0.033 0.000 1.198 176 L CA -0.418 54.127 54.840 -0.491 0.000 0.814 176 L CB 1.365 42.885 42.059 -0.898 0.000 1.134 176 L HN 0.517 nan 8.230 nan 0.000 0.478 177 S N -0.392 115.301 115.700 -0.013 0.000 2.536 177 S HA 0.475 4.941 4.470 -0.007 0.000 0.287 177 S C -2.051 172.244 174.600 -0.508 0.000 1.101 177 S CA -1.401 56.694 58.200 -0.175 0.000 0.950 177 S CB 1.838 64.985 63.200 -0.088 0.000 1.056 177 S HN 0.371 nan 8.310 nan 0.000 0.481 178 P HA 0.034 nan 4.420 nan 0.000 0.228 178 P C 0.083 177.093 177.300 -0.482 0.000 1.151 178 P CA 0.865 63.237 63.100 -1.214 0.000 0.770 178 P CB 0.077 30.716 31.700 -1.767 0.000 0.786 179 D N -0.841 119.366 120.400 -0.320 0.000 2.350 179 D HA 0.045 4.681 4.640 -0.007 0.000 0.213 179 D C 0.548 176.816 176.300 -0.054 0.000 1.031 179 D CA 0.099 54.013 54.000 -0.144 0.000 0.861 179 D CB -0.116 40.627 40.800 -0.094 0.000 0.926 179 D HN 0.136 nan 8.370 nan 0.000 0.520 180 L N 2.031 123.235 121.223 -0.032 0.000 2.334 180 L HA 0.122 4.458 4.340 -0.007 0.000 0.286 180 L C 0.956 177.911 176.870 0.142 0.000 1.108 180 L CA 0.293 55.165 54.840 0.053 0.000 0.875 180 L CB 0.608 42.693 42.059 0.042 0.000 1.246 180 L HN -0.222 nan 8.230 nan 0.000 0.439 181 Q N 1.514 121.383 119.800 0.116 0.000 2.390 181 Q HA 0.252 4.588 4.340 -0.007 0.000 0.216 181 Q C 0.285 176.399 176.000 0.189 0.000 0.916 181 Q CA 0.343 56.232 55.803 0.144 0.000 0.911 181 Q CB 0.662 29.444 28.738 0.073 0.000 1.035 181 Q HN 0.623 nan 8.270 nan 0.000 0.541 182 S N -0.398 115.381 115.700 0.131 0.000 2.541 182 S HA 0.359 4.825 4.470 -0.007 0.000 0.280 182 S C 0.774 175.407 174.600 0.055 0.000 1.112 182 S CA -0.501 57.772 58.200 0.123 0.000 0.925 182 S CB 0.875 64.121 63.200 0.077 0.000 1.067 182 S HN -0.059 nan 8.310 nan 0.000 0.479 183 M N 2.251 121.862 119.600 0.019 0.000 2.279 183 M HA -0.026 4.450 4.480 -0.007 0.000 0.264 183 M C 1.764 178.095 176.300 0.051 0.000 1.062 183 M CA 1.326 56.638 55.300 0.019 0.000 1.099 183 M CB -1.578 31.031 32.600 0.015 0.000 1.394 183 M HN 0.840 nan 8.290 nan 0.000 0.426 184 E N 0.808 121.035 120.200 0.046 0.000 2.160 184 E HA -0.196 4.149 4.350 -0.007 0.000 0.195 184 E C 1.894 178.521 176.600 0.044 0.000 0.991 184 E CA 1.440 57.866 56.400 0.043 0.000 0.810 184 E CB -0.129 29.592 29.700 0.036 0.000 0.742 184 E HN 0.565 nan 8.360 nan 0.000 0.466 185 Q N -0.435 119.393 119.800 0.046 0.000 2.135 185 Q HA -0.143 4.193 4.340 -0.007 0.000 0.204 185 Q C 2.214 178.245 176.000 0.051 0.000 0.981 185 Q CA 1.577 57.407 55.803 0.045 0.000 0.856 185 Q CB -0.142 28.623 28.738 0.044 0.000 0.902 185 Q HN 0.436 nan 8.270 nan 0.000 0.425 186 I N 0.139 120.748 120.570 0.065 0.000 2.233 186 I HA -0.234 3.932 4.170 -0.007 0.000 0.243 186 I C 2.270 178.423 176.117 0.060 0.000 1.093 186 I CA 0.962 62.306 61.300 0.073 0.000 1.380 186 I CB -0.301 37.765 38.000 0.109 0.000 1.067 186 I HN 0.120 nan 8.210 nan 0.000 0.413 187 R N 0.783 121.317 120.500 0.056 0.000 2.127 187 R HA -0.120 4.216 4.340 -0.007 0.000 0.238 187 R C 2.213 178.539 176.300 0.043 0.000 1.134 187 R CA 1.075 57.204 56.100 0.049 0.000 0.975 187 R CB -0.310 30.017 30.300 0.045 0.000 0.865 187 R HN 0.396 nan 8.270 nan 0.000 0.447 188 R N 0.418 120.942 120.500 0.041 0.000 2.307 188 R HA 0.119 4.455 4.340 -0.007 0.000 0.199 188 R C 0.522 176.844 176.300 0.037 0.000 1.000 188 R CA 0.194 56.316 56.100 0.036 0.000 1.023 188 R CB 0.015 30.335 30.300 0.033 0.000 0.908 188 R HN 0.153 nan 8.270 nan 0.000 0.473 189 I N 2.479 123.073 120.570 0.040 0.000 2.598 189 I HA -0.047 4.119 4.170 -0.007 0.000 0.284 189 I C 0.488 176.630 176.117 0.040 0.000 1.140 189 I CA 0.279 61.603 61.300 0.040 0.000 1.420 189 I CB 0.585 38.610 38.000 0.042 0.000 1.387 189 I HN -0.122 nan 8.210 nan 0.000 0.553 190 M N 6.938 126.561 119.600 0.038 0.000 2.249 190 M HA 0.418 4.894 4.480 -0.007 0.000 0.351 190 M C -0.082 176.243 176.300 0.042 0.000 1.180 190 M CA -0.010 55.313 55.300 0.039 0.000 1.127 190 M CB 1.036 33.656 32.600 0.033 0.000 1.546 190 M HN 0.489 nan 8.290 nan 0.000 0.461 191 R N 1.794 122.322 120.500 0.047 0.000 2.803 191 R HA 0.656 4.992 4.340 -0.007 0.000 0.276 191 R C -2.187 174.143 176.300 0.049 0.000 0.978 191 R CA -1.545 54.586 56.100 0.052 0.000 0.939 191 R CB 1.085 31.424 30.300 0.065 0.000 1.179 191 R HN 0.472 nan 8.270 nan 0.000 0.472 192 P HA 0.094 nan 4.420 nan 0.000 0.274 192 P C -0.747 176.579 177.300 0.044 0.000 1.231 192 P CA -0.157 62.973 63.100 0.051 0.000 0.790 192 P CB 1.285 33.011 31.700 0.043 0.000 0.951 193 T N 0.189 114.772 114.554 0.048 0.000 2.923 193 T HA 0.284 4.630 4.350 -0.007 0.000 0.311 193 T C -0.976 173.756 174.700 0.053 0.000 1.183 193 T CA -0.689 61.438 62.100 0.045 0.000 1.020 193 T CB 1.180 70.074 68.868 0.044 0.000 1.165 193 T HN 0.229 nan 8.240 nan 0.000 0.482 194 D N 1.454 121.885 120.400 0.052 0.000 2.377 194 D HA 0.321 4.957 4.640 -0.007 0.000 0.245 194 D C 0.140 176.482 176.300 0.070 0.000 1.196 194 D CA -0.206 53.833 54.000 0.064 0.000 0.962 194 D CB 0.892 41.728 40.800 0.060 0.000 1.127 194 D HN 0.338 nan 8.370 nan 0.000 0.471 195 V N 2.942 122.910 119.914 0.090 0.000 2.455 195 V HA 0.184 4.300 4.120 -0.007 0.000 0.273 195 V C -1.696 174.456 176.094 0.096 0.000 1.045 195 V CA -1.076 61.290 62.300 0.110 0.000 0.976 195 V CB 0.434 32.360 31.823 0.171 0.000 0.993 195 V HN 0.448 nan 8.190 nan 0.000 0.475 196 P HA 0.245 nan 4.420 nan 0.000 0.276 196 P C -0.100 177.202 177.300 0.004 0.000 1.252 196 P CA -0.460 62.661 63.100 0.036 0.000 0.802 196 P CB 0.750 32.468 31.700 0.029 0.000 1.035 197 D N -1.196 119.180 120.400 -0.040 0.000 2.349 197 D HA 0.014 4.650 4.640 -0.007 0.000 0.224 197 D C 0.140 176.359 176.300 -0.135 0.000 1.029 197 D CA 0.418 54.346 54.000 -0.120 0.000 0.879 197 D CB -0.148 40.583 40.800 -0.114 0.000 0.906 197 D HN 0.409 nan 8.370 nan 0.000 0.528 198 Q N -2.133 117.626 119.800 -0.068 0.000 2.633 198 Q HA 0.597 4.933 4.340 -0.007 0.000 0.289 198 Q C 0.018 176.022 176.000 0.008 0.000 0.940 198 Q CA -0.715 55.060 55.803 -0.047 0.000 0.785 198 Q CB 1.185 29.896 28.738 -0.045 0.000 1.467 198 Q HN 0.310 nan 8.270 nan 0.000 0.401 199 G N -0.199 108.626 108.800 0.042 0.000 2.566 199 G HA2 -0.003 3.953 3.960 -0.007 0.000 0.599 199 G HA3 -0.003 3.953 3.960 -0.007 0.000 0.599 199 G C -0.017 174.918 174.900 0.057 0.000 1.292 199 G CA -0.302 44.825 45.100 0.045 0.000 0.922 199 G HN 1.281 nan 8.290 nan 0.000 0.514 200 L N -0.136 121.110 121.223 0.038 0.000 1.997 200 L HA -0.039 4.297 4.340 -0.007 0.000 0.216 200 L C 2.729 179.640 176.870 0.068 0.000 1.074 200 L CA 3.408 58.273 54.840 0.041 0.000 0.763 200 L CB -0.819 41.260 42.059 0.033 0.000 0.890 200 L HN 1.082 nan 8.230 nan 0.000 0.434 201 L N -0.731 120.532 121.223 0.067 0.000 2.046 201 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 201 L C 2.727 179.666 176.870 0.115 0.000 1.077 201 L CA 2.073 56.960 54.840 0.077 0.000 0.747 201 L CB -1.145 40.953 42.059 0.065 0.000 0.896 201 L HN 0.647 nan 8.230 nan 0.000 0.432 202 C N -0.000 119.377 119.300 0.128 0.000 2.413 202 C HA -0.197 4.258 4.460 -0.007 0.000 0.277 202 C C 2.513 177.665 174.990 0.270 0.000 1.228 202 C CA 1.400 60.540 59.018 0.202 0.000 1.731 202 C CB -1.092 26.695 27.740 0.078 0.000 2.042 202 C HN 0.653 nan 8.230 nan 0.000 0.468 203 D N 0.574 121.090 120.400 0.194 0.000 2.117 203 D HA -0.103 4.533 4.640 -0.007 0.000 0.197 203 D C 2.121 178.532 176.300 0.185 0.000 0.987 203 D CA 1.299 55.435 54.000 0.226 0.000 0.829 203 D CB -0.620 40.294 40.800 0.190 0.000 0.961 203 D HN 0.543 nan 8.370 nan 0.000 0.460 204 L N -0.131 121.167 121.223 0.125 0.000 2.129 204 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 204 L C 1.886 178.778 176.870 0.037 0.000 1.087 204 L CA 0.608 55.499 54.840 0.086 0.000 0.757 204 L CB -0.128 41.980 42.059 0.082 0.000 0.896 204 L HN 0.052 nan 8.230 nan 0.000 0.434 205 L N -3.138 118.109 121.223 0.040 0.000 2.554 205 L HA 0.025 4.360 4.340 -0.007 0.000 0.225 205 L C 1.253 177.895 176.870 -0.381 0.000 1.104 205 L CA 1.122 55.893 54.840 -0.115 0.000 0.866 205 L CB -0.078 41.903 42.059 -0.130 0.000 1.047 205 L HN 0.218 nan 8.230 nan 0.000 0.468 206 W N -1.800 119.412 121.300 -0.147 0.000 2.782 206 W HA 0.238 4.893 4.660 -0.008 0.000 0.268 206 W C 1.395 177.997 176.519 0.138 0.000 1.043 206 W CA 0.135 57.433 57.345 -0.079 0.000 1.387 206 W CB 0.253 29.742 29.460 0.049 0.000 0.904 206 W HN -0.086 nan 8.180 nan 0.000 0.625 207 S N 0.997 116.921 115.700 0.374 0.000 2.600 207 S HA 0.333 4.798 4.470 -0.007 0.000 0.265 207 S C -0.329 174.541 174.600 0.451 0.000 1.325 207 S CA -0.174 58.312 58.200 0.477 0.000 1.002 207 S CB 1.257 64.814 63.200 0.595 0.000 0.921 207 S HN -0.015 nan 8.310 nan 0.000 0.554 208 D N 1.500 122.087 120.400 0.312 0.000 2.671 208 D HA 0.483 5.119 4.640 -0.007 0.000 0.232 208 D C -2.803 173.050 176.300 -0.744 0.000 1.114 208 D CA -1.325 52.640 54.000 -0.058 0.000 0.858 208 D CB 2.123 42.882 40.800 -0.069 0.000 1.544 208 D HN 0.369 nan 8.370 nan 0.000 0.471 209 P HA 0.189 nan 4.420 nan 0.000 0.274 209 P C -0.743 175.986 177.300 -0.952 0.000 1.231 209 P CA -0.098 61.981 63.100 -1.701 0.000 0.790 209 P CB 1.426 31.971 31.700 -1.925 0.000 0.951 210 D N 0.558 120.564 120.400 -0.656 0.000 2.970 210 D HA 0.261 4.896 4.640 -0.007 0.000 0.230 210 D C 0.909 177.253 176.300 0.073 0.000 1.276 210 D CA -0.412 53.450 54.000 -0.230 0.000 0.910 210 D CB 1.611 42.326 40.800 -0.142 0.000 1.590 210 D HN 0.196 nan 8.370 nan 0.000 0.551 211 K N 2.106 122.619 120.400 0.187 0.000 2.280 211 K HA -0.091 4.225 4.320 -0.007 0.000 0.202 211 K C 0.948 177.596 176.600 0.081 0.000 1.047 211 K CA 1.425 57.840 56.287 0.212 0.000 0.942 211 K CB -0.222 32.367 32.500 0.147 0.000 0.739 211 K HN 0.454 nan 8.250 nan 0.000 0.457 212 D N -0.569 119.859 120.400 0.047 0.000 2.360 212 D HA 0.118 4.754 4.640 -0.007 0.000 0.210 212 D C -0.281 176.034 176.300 0.025 0.000 1.047 212 D CA 0.156 54.171 54.000 0.026 0.000 0.854 212 D CB 0.546 41.357 40.800 0.017 0.000 0.936 212 D HN 0.221 nan 8.370 nan 0.000 0.514 213 V N 1.157 121.088 119.914 0.027 0.000 2.472 213 V HA 0.388 4.503 4.120 -0.007 0.000 0.290 213 V C 1.415 177.518 176.094 0.016 0.000 1.037 213 V CA -0.198 62.117 62.300 0.026 0.000 0.908 213 V CB 1.345 33.183 31.823 0.026 0.000 0.985 213 V HN 0.093 nan 8.190 nan 0.000 0.454 214 Q N 3.663 123.471 119.800 0.012 0.000 1.937 214 Q HA 0.168 4.504 4.340 -0.007 0.000 0.198 214 Q C 1.646 177.621 176.000 -0.041 0.000 0.977 214 Q CA 1.422 57.222 55.803 -0.004 0.000 0.836 214 Q CB -1.005 27.737 28.738 0.007 0.000 0.899 214 Q HN 0.968 nan 8.270 nan 0.000 0.437 215 G N -1.494 107.281 108.800 -0.041 0.000 2.992 215 G HA2 0.395 4.351 3.960 -0.007 0.000 0.195 215 G HA3 0.395 4.351 3.960 -0.007 0.000 0.195 215 G C -0.462 174.273 174.900 -0.276 0.000 2.032 215 G CA -0.109 44.902 45.100 -0.150 0.000 0.831 215 G HN 0.514 nan 8.290 nan 0.000 0.647 216 W N 0.202 121.543 121.300 0.068 0.000 2.496 216 W HA 0.657 5.312 4.660 -0.007 0.000 0.327 216 W C 0.371 176.964 176.519 0.123 0.000 1.086 216 W CA -0.264 57.128 57.345 0.079 0.000 1.222 216 W CB 1.871 31.282 29.460 -0.081 0.000 1.304 216 W HN 0.567 nan 8.180 nan 0.000 0.547 217 G N -0.004 109.051 108.800 0.425 0.000 2.730 217 G HA2 0.584 4.539 3.960 -0.007 0.000 0.289 217 G HA3 0.584 4.539 3.960 -0.007 0.000 0.289 217 G C -1.153 173.965 174.900 0.364 0.000 1.341 217 G CA -0.814 44.472 45.100 0.310 0.000 0.932 217 G HN 0.537 nan 8.290 nan 0.000 0.481 218 E N -0.019 120.317 120.200 0.225 0.000 2.373 218 E HA 0.382 4.728 4.350 -0.007 0.000 0.267 218 E C -0.133 176.531 176.600 0.106 0.000 1.032 218 E CA -0.653 55.833 56.400 0.143 0.000 0.889 218 E CB 0.685 30.433 29.700 0.081 0.000 0.984 218 E HN 0.527 nan 8.360 nan 0.000 0.425 219 N N 1.397 120.125 118.700 0.048 0.000 2.419 219 N HA 0.105 4.840 4.740 -0.007 0.000 0.277 219 N C -0.520 175.003 175.510 0.021 0.000 1.006 219 N CA -0.551 52.531 53.050 0.053 0.000 0.923 219 N CB 1.515 40.044 38.487 0.069 0.000 1.140 219 N HN 0.495 nan 8.380 nan 0.000 0.488 220 D N 2.654 123.073 120.400 0.032 0.000 2.351 220 D HA -0.074 4.562 4.640 -0.007 0.000 0.216 220 D C 1.179 177.498 176.300 0.033 0.000 0.968 220 D CA 0.712 54.727 54.000 0.025 0.000 0.899 220 D CB 0.316 41.132 40.800 0.027 0.000 0.907 220 D HN 0.552 nan 8.370 nan 0.000 0.514 221 R N -0.113 120.420 120.500 0.055 0.000 2.237 221 R HA 0.024 4.360 4.340 -0.007 0.000 0.219 221 R C 1.500 177.792 176.300 -0.012 0.000 1.080 221 R CA 0.795 56.944 56.100 0.082 0.000 0.995 221 R CB -0.001 30.427 30.300 0.213 0.000 0.875 221 R HN 0.187 nan 8.270 nan 0.000 0.462 222 G N 0.322 109.086 108.800 -0.060 0.000 2.141 222 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.231 222 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.231 222 G C -0.225 174.548 174.900 -0.212 0.000 0.984 222 G CA 0.068 45.102 45.100 -0.111 0.000 0.660 222 G HN 0.290 nan 8.290 nan 0.000 0.525 223 V N -1.240 118.514 119.914 -0.267 0.000 3.147 223 V HA 0.797 4.913 4.120 -0.007 0.000 0.299 223 V C 0.817 176.711 176.094 -0.332 0.000 1.302 223 V CA 1.221 63.281 62.300 -0.399 0.000 1.015 223 V CB 1.432 32.831 31.823 -0.707 0.000 1.086 223 V HN 2.204 nan 8.190 nan 0.000 0.437 224 S N 2.925 118.374 115.700 -0.419 0.000 3.245 224 S HA -0.158 4.307 4.470 -0.007 0.000 0.631 224 S C -0.759 173.463 174.600 -0.629 0.000 2.821 224 S CA 1.624 59.595 58.200 -0.383 0.000 3.266 224 S CB -1.046 62.201 63.200 0.078 0.000 0.314 224 S HN 1.483 nan 8.310 nan 0.000 1.621 225 F N 0.191 120.266 119.950 0.207 0.000 2.664 225 F HA 0.606 5.129 4.527 -0.008 0.000 0.317 225 F C 0.610 176.618 175.800 0.347 0.000 1.108 225 F CA 0.034 58.205 58.000 0.284 0.000 0.957 225 F CB 1.629 40.864 39.000 0.392 0.000 1.365 225 F HN 0.751 nan 8.300 nan 0.000 0.475 226 T N -0.756 114.107 114.554 0.514 0.000 2.943 226 T HA 0.811 5.157 4.350 -0.007 0.000 0.284 226 T C -0.990 173.915 174.700 0.343 0.000 1.015 226 T CA -0.574 61.695 62.100 0.282 0.000 1.042 226 T CB 1.444 70.356 68.868 0.074 0.000 1.055 226 T HN 0.506 nan 8.240 nan 0.000 0.500 227 F N -1.256 118.670 119.950 -0.040 0.000 2.578 227 F HA 0.829 5.352 4.527 -0.007 0.000 0.311 227 F C 0.078 175.766 175.800 -0.185 0.000 1.094 227 F CA -1.389 56.391 58.000 -0.365 0.000 0.923 227 F CB 0.965 39.509 39.000 -0.760 0.000 1.230 227 F HN 0.916 nan 8.300 nan 0.000 0.450 228 G N 0.399 109.168 108.800 -0.052 0.000 2.557 228 G HA2 0.482 4.437 3.960 -0.007 0.000 0.292 228 G HA3 0.482 4.437 3.960 -0.007 0.000 0.292 228 G C 0.597 175.638 174.900 0.236 0.000 1.237 228 G CA -0.613 44.549 45.100 0.103 0.000 0.978 228 G HN 1.149 nan 8.290 nan 0.000 0.498 229 A N -0.894 122.013 122.820 0.144 0.000 1.933 229 A HA 0.108 4.424 4.320 -0.007 0.000 0.218 229 A C 2.388 179.979 177.584 0.010 0.000 1.175 229 A CA 2.481 54.488 52.037 -0.050 0.000 0.628 229 A CB -0.989 17.800 19.000 -0.351 0.000 0.814 229 A HN 0.999 nan 8.150 nan 0.000 0.444 230 E N -0.585 119.609 120.200 -0.008 0.000 2.150 230 E HA -0.022 4.324 4.350 -0.007 0.000 0.193 230 E C 1.991 178.596 176.600 0.008 0.000 0.985 230 E CA 1.409 57.803 56.400 -0.010 0.000 0.814 230 E CB -1.155 28.529 29.700 -0.026 0.000 0.752 230 E HN 0.427 nan 8.360 nan 0.000 0.466 231 V N 0.783 120.683 119.914 -0.022 0.000 2.343 231 V HA -0.256 3.860 4.120 -0.007 0.000 0.247 231 V C 2.653 178.782 176.094 0.057 0.000 1.051 231 V CA 1.810 64.070 62.300 -0.066 0.000 1.036 231 V CB -0.384 31.224 31.823 -0.359 0.000 0.654 231 V HN 0.508 nan 8.190 nan 0.000 0.451 232 V N 0.306 120.304 119.914 0.141 0.000 2.295 232 V HA -0.264 3.852 4.120 -0.007 0.000 0.246 232 V C 2.735 178.948 176.094 0.200 0.000 1.049 232 V CA 2.086 64.510 62.300 0.206 0.000 1.024 232 V CB -1.205 30.810 31.823 0.321 0.000 0.648 232 V HN 0.558 nan 8.190 nan 0.000 0.447 233 A N 0.303 123.201 122.820 0.130 0.000 1.883 233 A HA -0.259 4.056 4.320 -0.007 0.000 0.217 233 A C 2.482 180.141 177.584 0.125 0.000 1.186 233 A CA 2.979 55.077 52.037 0.102 0.000 0.624 233 A CB -0.841 18.182 19.000 0.037 0.000 0.822 233 A HN 0.538 nan 8.150 nan 0.000 0.444 234 K N -1.163 119.304 120.400 0.111 0.000 2.057 234 K HA -0.114 4.201 4.320 -0.007 0.000 0.207 234 K C 1.942 178.644 176.600 0.169 0.000 1.049 234 K CA 1.732 58.087 56.287 0.113 0.000 0.931 234 K CB -1.238 31.316 32.500 0.089 0.000 0.714 234 K HN 0.542 nan 8.250 nan 0.000 0.440 235 F N 1.224 121.215 119.950 0.067 0.000 2.102 235 F HA -0.048 4.475 4.527 -0.008 0.000 0.298 235 F C 2.112 177.988 175.800 0.127 0.000 1.105 235 F CA 1.517 59.579 58.000 0.103 0.000 1.239 235 F CB -0.071 38.945 39.000 0.028 0.000 0.991 235 F HN 0.091 nan 8.300 nan 0.000 0.474 236 L N -0.690 120.664 121.223 0.217 0.000 2.046 236 L HA -0.280 4.056 4.340 -0.007 0.000 0.208 236 L C 2.686 179.573 176.870 0.029 0.000 1.077 236 L CA 1.813 56.724 54.840 0.118 0.000 0.747 236 L CB -1.228 40.934 42.059 0.170 0.000 0.896 236 L HN 0.331 nan 8.230 nan 0.000 0.432 237 H N 1.044 120.098 119.070 -0.027 0.000 2.321 237 H HA -0.208 4.343 4.556 -0.007 0.000 0.300 237 H C 2.295 177.538 175.328 -0.142 0.000 1.087 237 H CA 2.000 58.011 56.048 -0.062 0.000 1.319 237 H CB 0.245 29.982 29.762 -0.042 0.000 1.379 237 H HN 0.225 nan 8.280 nan 0.000 0.501 238 K N -0.367 119.935 120.400 -0.164 0.000 2.057 238 K HA -0.156 4.160 4.320 -0.007 0.000 0.207 238 K C 1.301 177.543 176.600 -0.598 0.000 1.049 238 K CA 1.511 57.557 56.287 -0.401 0.000 0.931 238 K CB -0.039 32.145 32.500 -0.527 0.000 0.714 238 K HN 0.457 nan 8.250 nan 0.000 0.440 239 H N -0.447 118.402 119.070 -0.368 0.000 2.549 239 H HA 0.030 4.581 4.556 -0.007 0.000 0.279 239 H C -0.251 174.935 175.328 -0.238 0.000 1.018 239 H CA 0.502 56.334 56.048 -0.361 0.000 1.175 239 H CB 0.415 29.811 29.762 -0.610 0.000 1.485 239 H HN 0.348 nan 8.280 nan 0.000 0.543 240 D N 0.817 121.127 120.400 -0.150 0.000 2.723 240 D HA -0.169 4.467 4.640 -0.007 0.000 0.236 240 D C -0.659 175.620 176.300 -0.035 0.000 1.138 240 D CA 0.275 54.209 54.000 -0.110 0.000 0.676 240 D CB -1.425 39.310 40.800 -0.107 0.000 1.069 240 D HN 0.332 nan 8.370 nan 0.000 0.430 241 L N -0.378 120.842 121.223 -0.006 0.000 2.332 241 L HA 0.509 4.844 4.340 -0.007 0.000 0.269 241 L C 1.378 178.293 176.870 0.074 0.000 1.016 241 L CA -1.006 53.867 54.840 0.055 0.000 0.809 241 L CB 1.140 43.261 42.059 0.104 0.000 1.280 241 L HN -0.212 nan 8.230 nan 0.000 0.447 242 D N 0.225 120.681 120.400 0.093 0.000 2.422 242 D HA 0.269 4.905 4.640 -0.007 0.000 0.218 242 D C -0.480 175.900 176.300 0.133 0.000 1.047 242 D CA 0.595 54.650 54.000 0.093 0.000 0.885 242 D CB 1.145 41.986 40.800 0.068 0.000 1.035 242 D HN 0.073 nan 8.370 nan 0.000 0.502 243 L N 0.680 122.003 121.223 0.166 0.000 2.545 243 L HA 0.330 4.666 4.340 -0.007 0.000 0.258 243 L C -2.006 175.010 176.870 0.242 0.000 0.942 243 L CA -0.638 54.324 54.840 0.203 0.000 0.855 243 L CB 2.108 44.277 42.059 0.184 0.000 1.374 243 L HN -0.302 nan 8.230 nan 0.000 0.411 244 I N 3.390 124.118 120.570 0.263 0.000 2.336 244 I HA 0.369 4.535 4.170 -0.007 0.000 0.292 244 I C -0.251 175.982 176.117 0.193 0.000 0.991 244 I CA -0.469 60.997 61.300 0.276 0.000 1.227 244 I CB 1.099 39.263 38.000 0.273 0.000 1.366 244 I HN 0.702 nan 8.210 nan 0.000 0.466 245 C N 8.827 128.203 119.300 0.126 0.000 2.319 245 C HA 0.836 5.291 4.460 -0.007 0.000 0.323 245 C C 0.148 175.138 174.990 0.000 0.000 1.277 245 C CA -0.290 58.757 59.018 0.049 0.000 1.517 245 C CB 0.173 27.919 27.740 0.011 0.000 2.206 245 C HN 1.004 nan 8.230 nan 0.000 0.486 246 R N 5.085 125.577 120.500 -0.012 0.000 2.846 246 R HA 0.991 5.327 4.340 -0.007 0.000 0.263 246 R C -0.507 175.729 176.300 -0.106 0.000 1.080 246 R CA -0.103 55.959 56.100 -0.063 0.000 0.961 246 R CB 0.757 31.045 30.300 -0.019 0.000 1.231 246 R HN 0.697 nan 8.270 nan 0.000 0.465 247 A N -1.428 121.268 122.820 -0.207 0.000 3.659 247 A HA 0.589 4.905 4.320 -0.007 0.000 0.176 247 A C 0.003 177.467 177.584 -0.199 0.000 0.815 247 A CA 0.616 52.528 52.037 -0.209 0.000 1.012 247 A CB -0.518 18.336 19.000 -0.243 0.000 1.677 247 A HN 1.147 nan 8.150 nan 0.000 0.746 248 H N -1.611 117.216 119.070 -0.406 0.000 4.580 248 H HA -0.145 4.407 4.556 -0.007 0.000 0.103 248 H C 0.068 175.344 175.328 -0.088 0.000 0.617 248 H CA 2.095 57.941 56.048 -0.336 0.000 1.189 248 H CB -1.037 28.393 29.762 -0.554 0.000 0.548 248 H HN 0.577 nan 8.280 nan 0.000 0.662 249 Q N 0.694 120.414 119.800 -0.134 0.000 2.340 249 Q HA 0.550 4.886 4.340 -0.007 0.000 0.268 249 Q C -0.243 175.458 176.000 -0.498 0.000 1.031 249 Q CA -0.586 55.029 55.803 -0.314 0.000 0.804 249 Q CB 2.991 31.558 28.738 -0.286 0.000 1.286 249 Q HN 0.301 nan 8.270 nan 0.000 0.448 250 V N 0.599 119.927 119.914 -0.976 0.000 2.585 250 V HA 0.392 4.508 4.120 -0.007 0.000 0.296 250 V C 0.039 175.670 176.094 -0.770 0.000 1.035 250 V CA -0.416 60.980 62.300 -1.507 0.000 1.084 250 V CB 0.196 31.031 31.823 -1.646 0.000 0.953 250 V HN 0.486 nan 8.190 nan 0.000 0.483 251 V N 1.226 120.788 119.914 -0.586 0.000 2.709 251 V HA 0.554 4.670 4.120 -0.007 0.000 0.308 251 V C 0.876 176.808 176.094 -0.271 0.000 1.062 251 V CA -0.299 61.794 62.300 -0.344 0.000 0.901 251 V CB 1.390 33.051 31.823 -0.271 0.000 1.003 251 V HN 0.939 nan 8.190 nan 0.000 0.425 252 E N 1.774 121.847 120.200 -0.212 0.000 2.085 252 E HA -0.227 4.118 4.350 -0.007 0.000 0.194 252 E C 0.977 177.495 176.600 -0.135 0.000 0.994 252 E CA 2.103 58.418 56.400 -0.140 0.000 0.801 252 E CB 0.250 29.888 29.700 -0.104 0.000 0.743 252 E HN 0.923 nan 8.360 nan 0.000 0.453 253 D N -1.520 118.748 120.400 -0.220 0.000 2.340 253 D HA 0.082 4.718 4.640 -0.007 0.000 0.220 253 D C 1.179 177.384 176.300 -0.158 0.000 1.039 253 D CA 0.863 54.718 54.000 -0.241 0.000 0.866 253 D CB 0.698 41.200 40.800 -0.498 0.000 0.913 253 D HN 0.426 nan 8.370 nan 0.000 0.523 254 G N 0.634 109.369 108.800 -0.110 0.000 2.304 254 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.252 254 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.252 254 G C 0.189 175.108 174.900 0.032 0.000 1.014 254 G CA 0.780 45.894 45.100 0.023 0.000 0.619 254 G HN 0.475 nan 8.290 nan 0.000 0.525 255 Y N -0.678 119.477 120.300 -0.243 0.000 2.562 255 Y HA 0.854 5.400 4.550 -0.007 0.000 0.345 255 Y C -0.711 174.971 175.900 -0.362 0.000 1.045 255 Y CA -1.461 56.415 58.100 -0.372 0.000 1.028 255 Y CB 1.400 39.414 38.460 -0.743 0.000 1.297 255 Y HN 0.267 nan 8.280 nan 0.000 0.463 256 E N 2.525 122.475 120.200 -0.417 0.000 2.343 256 E HA 0.400 4.745 4.350 -0.007 0.000 0.286 256 E C -2.095 174.378 176.600 -0.212 0.000 0.915 256 E CA -0.580 55.615 56.400 -0.341 0.000 0.784 256 E CB 1.426 30.980 29.700 -0.244 0.000 1.251 256 E HN 0.585 nan 8.360 nan 0.000 0.407 257 F N 3.122 123.102 119.950 0.050 0.000 2.380 257 F HA 0.561 5.084 4.527 -0.007 0.000 0.325 257 F C -0.031 175.876 175.800 0.178 0.000 1.136 257 F CA -0.104 57.977 58.000 0.135 0.000 1.171 257 F CB 0.826 39.904 39.000 0.129 0.000 1.230 257 F HN 0.387 nan 8.300 nan 0.000 0.554 258 F N 0.670 120.757 119.950 0.229 0.000 2.631 258 F HA 0.581 5.104 4.527 -0.007 0.000 0.308 258 F C -0.318 175.559 175.800 0.128 0.000 1.097 258 F CA -0.975 57.092 58.000 0.112 0.000 0.952 258 F CB 1.623 40.648 39.000 0.042 0.000 1.307 258 F HN 0.656 nan 8.300 nan 0.000 0.450 259 A N 2.372 124.718 122.820 -0.790 0.000 2.519 259 A HA -0.035 4.280 4.320 -0.007 0.000 0.297 259 A C 0.550 178.044 177.584 -0.150 0.000 1.472 259 A CA 1.186 52.920 52.037 -0.504 0.000 0.739 259 A CB -2.439 16.387 19.000 -0.290 0.000 1.096 259 A HN 1.716 nan 8.150 nan 0.000 0.414 260 K N -1.176 119.145 120.400 -0.132 0.000 3.148 260 K HA -0.280 4.036 4.320 -0.007 0.000 0.267 260 K C 0.822 177.407 176.600 -0.024 0.000 0.996 260 K CA 1.779 58.026 56.287 -0.067 0.000 0.737 260 K CB -2.552 29.908 32.500 -0.066 0.000 1.308 260 K HN 2.111 nan 8.250 nan 0.000 0.470 261 R N -2.561 117.962 120.500 0.038 0.000 3.875 261 R HA -0.302 4.034 4.340 -0.007 0.000 0.321 261 R C 1.062 177.483 176.300 0.202 0.000 1.196 261 R CA 1.645 57.788 56.100 0.070 0.000 0.868 261 R CB -1.787 28.320 30.300 -0.323 0.000 1.333 261 R HN 0.746 nan 8.270 nan 0.000 0.522 262 Q N 0.200 120.119 119.800 0.198 0.000 2.424 262 Q HA 0.224 4.560 4.340 -0.007 0.000 0.204 262 Q C 0.656 176.833 176.000 0.295 0.000 0.933 262 Q CA 0.592 56.522 55.803 0.211 0.000 0.929 262 Q CB 0.496 29.327 28.738 0.154 0.000 1.037 262 Q HN 0.415 nan 8.270 nan 0.000 0.511 263 L N -0.322 121.125 121.223 0.373 0.000 2.409 263 L HA 0.670 5.005 4.340 -0.007 0.000 0.262 263 L C -1.700 175.360 176.870 0.317 0.000 0.992 263 L CA -0.932 54.124 54.840 0.359 0.000 0.817 263 L CB 2.350 44.666 42.059 0.429 0.000 1.350 263 L HN -0.252 nan 8.230 nan 0.000 0.411 264 V N 2.829 122.822 119.914 0.131 0.000 2.709 264 V HA 0.605 4.721 4.120 -0.007 0.000 0.308 264 V C -0.570 175.479 176.094 -0.074 0.000 1.062 264 V CA -0.068 62.150 62.300 -0.137 0.000 0.901 264 V CB 2.533 34.127 31.823 -0.383 0.000 1.003 264 V HN 0.883 nan 8.190 nan 0.000 0.425 265 T N 7.909 122.392 114.554 -0.117 0.000 2.767 265 T HA 0.609 4.955 4.350 -0.007 0.000 0.284 265 T C -0.499 174.160 174.700 -0.068 0.000 0.973 265 T CA -0.194 61.852 62.100 -0.090 0.000 0.996 265 T CB 0.791 69.588 68.868 -0.118 0.000 0.927 265 T HN 0.499 nan 8.240 nan 0.000 0.456 266 L N 3.604 124.809 121.223 -0.030 0.000 2.322 266 L HA 0.681 5.016 4.340 -0.007 0.000 0.281 266 L C -1.005 175.886 176.870 0.034 0.000 1.014 266 L CA -0.943 53.906 54.840 0.014 0.000 0.815 266 L CB 1.489 43.548 42.059 -0.000 0.000 1.247 266 L HN 0.588 nan 8.230 nan 0.000 0.421 267 F N 1.114 120.996 119.950 -0.113 0.000 2.562 267 F HA 0.317 4.840 4.527 -0.006 0.000 0.319 267 F C 0.377 176.118 175.800 -0.098 0.000 1.154 267 F CA -0.136 57.773 58.000 -0.151 0.000 0.931 267 F CB 2.081 40.947 39.000 -0.224 0.000 1.198 267 F HN 0.337 nan 8.300 nan 0.000 0.444 268 S N 3.583 119.071 115.700 -0.354 0.000 2.559 268 S HA 0.390 4.856 4.470 -0.007 0.000 0.226 268 S C 0.214 174.753 174.600 -0.102 0.000 1.000 268 S CA 0.137 58.248 58.200 -0.147 0.000 0.948 268 S CB 0.489 63.601 63.200 -0.147 0.000 0.870 268 S HN 0.623 nan 8.310 nan 0.000 0.497 269 A N 3.982 126.707 122.820 -0.158 0.000 2.322 269 A HA 0.603 4.919 4.320 -0.007 0.000 0.327 269 A C -2.705 175.044 177.584 0.275 0.000 1.394 269 A CA -1.826 50.242 52.037 0.053 0.000 0.921 269 A CB 0.332 19.344 19.000 0.019 0.000 1.153 269 A HN 0.092 nan 8.150 nan 0.000 0.523 270 P HA 0.118 nan 4.420 nan 0.000 0.274 270 P C -0.374 177.070 177.300 0.239 0.000 1.237 270 P CA -0.140 63.087 63.100 0.211 0.000 0.793 270 P CB 0.213 32.005 31.700 0.153 0.000 0.977 271 N N -1.707 117.126 118.700 0.221 0.000 2.686 271 N HA -0.277 4.458 4.740 -0.007 0.000 0.261 271 N C -0.480 175.212 175.510 0.304 0.000 1.001 271 N CA 0.365 53.550 53.050 0.225 0.000 0.764 271 N CB -1.877 36.702 38.487 0.153 0.000 0.898 271 N HN 0.466 nan 8.380 nan 0.000 0.544 272 Y N 0.270 120.715 120.300 0.242 0.000 2.721 272 Y HA -0.001 4.545 4.550 -0.007 0.000 0.329 272 Y C 1.230 177.300 175.900 0.284 0.000 1.211 272 Y CA -0.080 58.185 58.100 0.275 0.000 1.512 272 Y CB 0.044 38.631 38.460 0.211 0.000 1.249 272 Y HN 0.509 nan 8.280 nan 0.000 0.549 273 C N 3.690 122.935 119.300 -0.092 0.000 4.320 273 C HA -0.223 4.232 4.460 -0.007 0.000 0.281 273 C C 1.675 176.640 174.990 -0.042 0.000 1.432 273 C CA 0.992 59.901 59.018 -0.180 0.000 1.884 273 C CB -2.331 25.179 27.740 -0.384 0.000 1.378 273 C HN 1.805 nan 8.230 nan 0.000 0.771 274 G N 0.007 108.831 108.800 0.041 0.000 2.269 274 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.277 274 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.277 274 G C 0.435 175.325 174.900 -0.016 0.000 1.008 274 G CA 1.118 46.237 45.100 0.033 0.000 0.774 274 G HN 0.823 nan 8.290 nan 0.000 0.511 275 E N -1.804 118.373 120.200 -0.038 0.000 2.490 275 E HA 0.300 4.646 4.350 -0.007 0.000 0.209 275 E C 0.060 176.419 176.600 -0.401 0.000 0.971 275 E CA -0.124 56.138 56.400 -0.229 0.000 0.988 275 E CB 0.493 29.990 29.700 -0.339 0.000 1.029 275 E HN 0.475 nan 8.360 nan 0.000 0.496 276 F N 0.250 120.204 119.950 0.006 0.000 2.579 276 F HA 0.292 4.815 4.527 -0.007 0.000 0.324 276 F C 0.547 176.361 175.800 0.024 0.000 1.058 276 F CA -0.985 57.023 58.000 0.014 0.000 0.944 276 F CB 1.395 40.414 39.000 0.032 0.000 1.245 276 F HN -0.265 nan 8.300 nan 0.000 0.477 277 D N 0.962 121.479 120.400 0.195 0.000 2.738 277 D HA 0.046 4.682 4.640 -0.007 0.000 0.246 277 D C -0.352 176.010 176.300 0.103 0.000 1.270 277 D CA -0.004 54.066 54.000 0.116 0.000 0.833 277 D CB -0.221 40.617 40.800 0.062 0.000 1.040 277 D HN 0.461 nan 8.370 nan 0.000 0.487 278 N N 0.103 118.879 118.700 0.126 0.000 2.513 278 N HA 0.291 5.027 4.740 -0.007 0.000 0.274 278 N C -0.024 175.531 175.510 0.075 0.000 1.189 278 N CA -0.462 52.619 53.050 0.052 0.000 0.975 278 N CB 1.701 40.165 38.487 -0.039 0.000 1.157 278 N HN -0.165 nan 8.380 nan 0.000 0.465 279 A N 0.514 123.362 122.820 0.046 0.000 2.287 279 A HA 0.623 4.939 4.320 -0.007 0.000 0.273 279 A C 0.529 178.178 177.584 0.108 0.000 1.091 279 A CA -0.205 51.876 52.037 0.073 0.000 0.817 279 A CB -0.048 18.982 19.000 0.051 0.000 1.069 279 A HN 0.814 nan 8.150 nan 0.000 0.492 280 G N -0.862 108.013 108.800 0.124 0.000 2.415 280 G HA2 0.674 4.629 3.960 -0.007 0.000 0.327 280 G HA3 0.674 4.629 3.960 -0.007 0.000 0.327 280 G C -0.437 174.530 174.900 0.112 0.000 1.182 280 G CA 0.275 45.452 45.100 0.129 0.000 0.924 280 G HN 1.378 nan 8.290 nan 0.000 0.470 281 A N 2.334 125.222 122.820 0.114 0.000 2.413 281 A HA 0.859 5.175 4.320 -0.007 0.000 0.307 281 A C -0.529 177.115 177.584 0.101 0.000 1.087 281 A CA -0.797 51.325 52.037 0.142 0.000 0.750 281 A CB 1.975 21.108 19.000 0.223 0.000 1.296 281 A HN 0.917 nan 8.150 nan 0.000 0.423 282 M N 2.343 122.007 119.600 0.106 0.000 2.393 282 M HA 0.660 5.136 4.480 -0.007 0.000 0.316 282 M C -1.166 175.150 176.300 0.027 0.000 1.087 282 M CA -0.509 54.806 55.300 0.025 0.000 0.937 282 M CB 1.630 34.228 32.600 -0.002 0.000 1.668 282 M HN 0.823 nan 8.290 nan 0.000 0.438 283 M N 3.403 122.959 119.600 -0.073 0.000 2.157 283 M HA 0.384 4.860 4.480 -0.007 0.000 0.354 283 M C -1.166 174.946 176.300 -0.313 0.000 1.170 283 M CA -0.077 55.041 55.300 -0.303 0.000 1.060 283 M CB 1.330 33.771 32.600 -0.265 0.000 1.615 283 M HN 0.715 nan 8.290 nan 0.000 0.460 284 S N 3.803 119.278 115.700 -0.376 0.000 2.452 284 S HA 0.475 4.941 4.470 -0.007 0.000 0.284 284 S C -0.729 173.706 174.600 -0.275 0.000 1.171 284 S CA -0.721 57.313 58.200 -0.278 0.000 1.064 284 S CB 0.874 63.940 63.200 -0.222 0.000 0.967 284 S HN 0.567 nan 8.310 nan 0.000 0.484 285 V N 5.044 124.831 119.914 -0.211 0.000 2.357 285 V HA 0.272 4.388 4.120 -0.007 0.000 0.284 285 V C 0.179 176.195 176.094 -0.129 0.000 1.018 285 V CA -1.013 61.188 62.300 -0.164 0.000 0.841 285 V CB 1.300 33.041 31.823 -0.136 0.000 0.991 285 V HN 0.901 nan 8.190 nan 0.000 0.437 286 D N 3.334 123.668 120.400 -0.110 0.000 2.447 286 D HA 0.112 4.748 4.640 -0.007 0.000 0.265 286 D C 0.919 177.179 176.300 -0.067 0.000 1.250 286 D CA -0.479 53.469 54.000 -0.086 0.000 1.046 286 D CB 0.949 41.704 40.800 -0.076 0.000 1.095 286 D HN 0.351 nan 8.370 nan 0.000 0.555 287 E N -1.350 118.817 120.200 -0.054 0.000 2.209 287 E HA -0.093 4.253 4.350 -0.007 0.000 0.196 287 E C 1.441 178.020 176.600 -0.036 0.000 0.993 287 E CA 1.969 58.344 56.400 -0.042 0.000 0.819 287 E CB -0.347 29.332 29.700 -0.034 0.000 0.745 287 E HN 0.695 nan 8.360 nan 0.000 0.477 288 T N -2.200 112.332 114.554 -0.036 0.000 3.186 288 T HA 0.262 4.608 4.350 -0.007 0.000 0.257 288 T C 0.722 175.404 174.700 -0.029 0.000 1.029 288 T CA -0.272 61.811 62.100 -0.029 0.000 0.916 288 T CB -0.348 68.505 68.868 -0.025 0.000 1.041 288 T HN 0.186 nan 8.240 nan 0.000 0.562 289 L N -1.221 119.979 121.223 -0.038 0.000 4.560 289 L HA -0.144 4.191 4.340 -0.007 0.000 0.415 289 L C 0.502 177.348 176.870 -0.039 0.000 1.123 289 L CA 0.213 55.031 54.840 -0.037 0.000 0.991 289 L CB -2.072 39.976 42.059 -0.018 0.000 2.127 289 L HN 0.521 nan 8.230 nan 0.000 0.765 290 M N 0.683 120.252 119.600 -0.050 0.000 2.200 290 M HA 0.336 4.811 4.480 -0.007 0.000 0.355 290 M C 0.095 176.336 176.300 -0.098 0.000 1.283 290 M CA 0.299 55.565 55.300 -0.056 0.000 1.124 290 M CB 0.919 33.488 32.600 -0.052 0.000 1.625 290 M HN 0.285 nan 8.290 nan 0.000 0.463 291 C N 3.761 122.997 119.300 -0.106 0.000 2.329 291 C HA 0.816 5.272 4.460 -0.007 0.000 0.329 291 C C 0.029 174.818 174.990 -0.335 0.000 1.275 291 C CA -0.551 58.330 59.018 -0.229 0.000 1.726 291 C CB 0.546 28.194 27.740 -0.152 0.000 2.291 291 C HN 0.968 nan 8.230 nan 0.000 0.514 292 S N 1.612 116.981 115.700 -0.552 0.000 2.732 292 S HA 0.893 5.359 4.470 -0.007 0.000 0.293 292 S C -1.291 172.745 174.600 -0.941 0.000 1.159 292 S CA -0.608 57.268 58.200 -0.541 0.000 0.847 292 S CB 1.117 64.182 63.200 -0.225 0.000 1.169 292 S HN 0.461 nan 8.310 nan 0.000 0.501 293 F N 0.208 120.051 119.950 -0.179 0.000 2.576 293 F HA 0.576 5.098 4.527 -0.007 0.000 0.313 293 F C 0.024 175.756 175.800 -0.114 0.000 1.078 293 F CA -0.580 57.296 58.000 -0.206 0.000 0.921 293 F CB 2.351 41.100 39.000 -0.418 0.000 1.232 293 F HN 0.540 nan 8.300 nan 0.000 0.459 294 Q N 3.009 122.863 119.800 0.089 0.000 2.331 294 Q HA 0.711 5.047 4.340 -0.007 0.000 0.267 294 Q C -1.328 174.727 176.000 0.092 0.000 1.006 294 Q CA -0.593 55.246 55.803 0.059 0.000 0.818 294 Q CB 3.021 31.787 28.738 0.047 0.000 1.276 294 Q HN 0.544 nan 8.270 nan 0.000 0.450 295 I N 2.936 123.541 120.570 0.058 0.000 2.466 295 I HA 0.302 4.468 4.170 -0.007 0.000 0.289 295 I C -0.766 175.381 176.117 0.051 0.000 1.026 295 I CA -0.667 60.682 61.300 0.081 0.000 1.078 295 I CB 1.699 39.758 38.000 0.099 0.000 1.249 295 I HN 0.385 nan 8.210 nan 0.000 0.429 296 L N 6.855 128.133 121.223 0.091 0.000 2.282 296 L HA 0.371 4.707 4.340 -0.007 0.000 0.287 296 L C 0.206 177.129 176.870 0.088 0.000 1.075 296 L CA -0.546 54.358 54.840 0.105 0.000 0.839 296 L CB 0.023 42.166 42.059 0.139 0.000 1.219 296 L HN 0.528 nan 8.230 nan 0.000 0.434 297 K N 4.249 124.688 120.400 0.064 0.000 2.319 297 K HA 0.245 4.561 4.320 -0.007 0.000 0.265 297 K C -2.080 174.561 176.600 0.070 0.000 1.000 297 K CA -1.484 54.837 56.287 0.057 0.000 0.943 297 K CB 0.303 32.827 32.500 0.038 0.000 0.950 297 K HN 0.292 nan 8.250 nan 0.000 0.485 298 P HA 0.005 nan 4.420 nan 0.000 0.272 298 P C -0.662 176.676 177.300 0.064 0.000 1.223 298 P CA -0.202 62.942 63.100 0.074 0.000 0.784 298 P CB 0.651 32.392 31.700 0.068 0.000 0.923 299 A N 0.000 122.861 122.820 0.068 0.000 2.254 299 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 299 A CA 0.000 52.072 52.037 0.058 0.000 0.836 299 A CB 0.000 19.035 19.000 0.058 0.000 0.831 299 A HN 0.000 nan 8.150 nan 0.000 0.486