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 2g62_1_A DATA FIRST_RESID 15 DATA SEQUENCE NLYFQSRNFI IPKKEIHTVP DMGKWKRSQA YADYIGFILT LNEGVKGKKL DATA SEQUENCE TFEYRVSEAI EKLVALLNTL DRWIDETPPV DQPSRFGNKA YRTWYAKLDE DATA SEQUENCE EAENLVATVV PTHLAAAVPE VAVYLKESVG NSTRIDYGTG HEAAFAAFLC DATA SEQUENCE CLCKIGVLRV DDQIAIVFKV FNRYLEVMRK LQKTYRMEPA XXXXXXGLDD DATA SEQUENCE FQFLPFIWGS SQLIDHPYLE PRHFVDEKAV NENHKDYMFL ECILFITEMK DATA SEQUENCE TGPFAEHSNQ LWNISAVPSW SKVNQGLIRM YKAECLEKFP VIQHFKFGSL DATA SEQUENCE LPIHPVTS 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.653 175.510 0.239 0.000 1.280 15 N CA 0.000 53.165 53.050 0.192 0.000 0.885 15 N CB 0.000 38.676 38.487 0.316 0.000 1.341 16 L N 3.320 124.578 121.223 0.059 0.000 2.715 16 L HA 0.182 4.522 4.340 0.001 0.000 0.238 16 L C 0.668 177.519 176.870 -0.031 0.000 1.212 16 L CA 0.155 55.029 54.840 0.056 0.000 1.017 16 L CB -1.347 40.712 42.059 -0.001 0.000 1.269 16 L HN 0.503 nan 8.230 nan 0.000 0.452 17 Y N -1.049 119.317 120.300 0.111 0.000 2.519 17 Y HA 0.103 4.653 4.550 0.001 0.000 0.287 17 Y C 0.951 176.523 175.900 -0.546 0.000 1.128 17 Y CA -0.089 57.870 58.100 -0.234 0.000 1.282 17 Y CB -0.170 38.044 38.460 -0.409 0.000 1.027 17 Y HN -0.006 nan 8.280 nan 0.000 0.551 18 F N -0.210 119.850 119.950 0.182 0.000 2.483 18 F HA 0.334 4.861 4.527 0.000 0.000 0.329 18 F C 0.554 176.500 175.800 0.245 0.000 1.064 18 F CA -1.784 56.300 58.000 0.140 0.000 0.986 18 F CB 0.599 39.662 39.000 0.105 0.000 1.218 18 F HN -0.330 nan 8.300 nan 0.000 0.484 19 Q N 1.397 121.422 119.800 0.375 0.000 2.283 19 Q HA 0.096 4.437 4.340 0.001 0.000 0.301 19 Q C -0.652 175.507 176.000 0.265 0.000 1.063 19 Q CA 0.312 56.298 55.803 0.305 0.000 0.952 19 Q CB 0.549 29.420 28.738 0.221 0.000 1.166 19 Q HN 0.652 nan 8.270 nan 0.000 0.381 20 S N 3.217 119.072 115.700 0.259 0.000 2.521 20 S HA 0.512 4.983 4.470 0.001 0.000 0.295 20 S C -0.166 174.616 174.600 0.304 0.000 1.098 20 S CA -0.702 57.643 58.200 0.242 0.000 0.999 20 S CB 1.073 64.455 63.200 0.304 0.000 1.034 20 S HN 0.799 nan 8.310 nan 0.000 0.483 21 R N 2.300 122.883 120.500 0.139 0.000 2.521 21 R HA 0.120 4.461 4.340 0.001 0.000 0.289 21 R C -0.036 176.257 176.300 -0.012 0.000 0.936 21 R CA 0.066 56.266 56.100 0.167 0.000 1.089 21 R CB 0.014 30.380 30.300 0.110 0.000 1.348 21 R HN 0.838 nan 8.270 nan 0.000 0.536 22 N N 0.357 118.841 118.700 -0.360 0.000 3.188 22 N HA 0.153 4.894 4.740 0.001 0.000 0.279 22 N C -1.021 174.148 175.510 -0.567 0.000 1.213 22 N CA -0.189 52.660 53.050 -0.335 0.000 1.138 22 N CB 0.091 38.441 38.487 -0.228 0.000 1.417 22 N HN -0.200 nan 8.380 nan 0.000 0.526 23 F N 0.896 120.869 119.950 0.039 0.000 2.523 23 F HA 0.618 5.146 4.527 0.001 0.000 0.329 23 F C 0.299 176.126 175.800 0.044 0.000 1.061 23 F CA -1.096 56.930 58.000 0.043 0.000 0.967 23 F CB 1.500 40.520 39.000 0.034 0.000 1.218 23 F HN 0.103 nan 8.300 nan 0.000 0.480 24 I N 3.003 123.721 120.570 0.247 0.000 2.569 24 I HA 0.277 4.447 4.170 0.001 0.000 0.290 24 I C -0.922 175.270 176.117 0.125 0.000 1.088 24 I CA -0.869 60.521 61.300 0.150 0.000 1.047 24 I CB 1.923 40.000 38.000 0.129 0.000 1.237 24 I HN 0.266 nan 8.210 nan 0.000 0.421 25 I N 6.849 127.464 120.570 0.075 0.000 2.587 25 I HA 0.119 4.289 4.170 0.001 0.000 0.284 25 I C -2.061 174.061 176.117 0.008 0.000 1.134 25 I CA -1.658 59.655 61.300 0.022 0.000 1.410 25 I CB -0.360 37.643 38.000 0.005 0.000 1.392 25 I HN 0.148 nan 8.210 nan 0.000 0.545 26 P HA 0.173 nan 4.420 nan 0.000 0.271 26 P C -0.717 176.540 177.300 -0.073 0.000 1.216 26 P CA -0.158 62.895 63.100 -0.078 0.000 0.776 26 P CB 0.535 32.036 31.700 -0.331 0.000 0.881 27 K N 0.819 121.238 120.400 0.032 0.000 2.443 27 K HA 0.519 4.840 4.320 0.001 0.000 0.251 27 K C -0.733 175.946 176.600 0.131 0.000 0.972 27 K CA -1.220 55.101 56.287 0.055 0.000 0.833 27 K CB 1.888 34.444 32.500 0.093 0.000 1.317 27 K HN 0.097 nan 8.250 nan 0.000 0.441 28 K N 0.999 121.459 120.400 0.100 0.000 2.382 28 K HA 0.019 4.340 4.320 0.001 0.000 0.275 28 K C 0.099 176.720 176.600 0.036 0.000 1.009 28 K CA 0.033 56.379 56.287 0.098 0.000 0.970 28 K CB 0.549 33.086 32.500 0.061 0.000 0.934 28 K HN 0.611 nan 8.250 nan 0.000 0.479 29 E N 1.439 121.611 120.200 -0.047 0.000 2.568 29 E HA 0.101 4.451 4.350 0.001 0.000 0.220 29 E C 0.059 176.361 176.600 -0.497 0.000 0.869 29 E CA 0.184 56.374 56.400 -0.350 0.000 1.268 29 E CB 0.623 30.111 29.700 -0.352 0.000 1.252 29 E HN 0.477 nan 8.360 nan 0.000 0.606 30 I N 3.035 123.433 120.570 -0.287 0.000 2.268 30 I HA 0.139 4.310 4.170 0.001 0.000 0.290 30 I C 1.113 177.233 176.117 0.004 0.000 1.125 30 I CA -0.205 61.040 61.300 -0.091 0.000 1.236 30 I CB 0.185 38.174 38.000 -0.019 0.000 1.469 30 I HN -0.062 nan 8.210 nan 0.000 0.512 31 H N 2.788 121.988 119.070 0.216 0.000 2.451 31 H HA 0.133 4.689 4.556 0.001 0.000 0.294 31 H C 1.054 176.566 175.328 0.306 0.000 1.028 31 H CA 0.819 56.995 56.048 0.212 0.000 1.349 31 H CB 0.544 30.371 29.762 0.110 0.000 1.444 31 H HN 0.517 nan 8.280 nan 0.000 0.538 32 T N -3.115 111.601 114.554 0.270 0.000 2.838 32 T HA 0.339 4.690 4.350 0.001 0.000 0.292 32 T C 1.394 175.826 174.700 -0.446 0.000 1.113 32 T CA -0.525 61.494 62.100 -0.134 0.000 1.008 32 T CB 1.686 70.508 68.868 -0.076 0.000 1.259 32 T HN -0.191 nan 8.240 nan 0.000 0.520 33 V N 1.451 120.876 119.914 -0.815 0.000 2.332 33 V HA -0.048 4.073 4.120 0.001 0.000 0.248 33 V C -0.662 175.316 176.094 -0.193 0.000 1.055 33 V CA 1.815 63.759 62.300 -0.592 0.000 1.038 33 V CB -1.708 29.832 31.823 -0.471 0.000 0.651 33 V HN 0.761 nan 8.190 nan 0.000 0.450 34 P HA -0.131 nan 4.420 nan 0.000 0.220 34 P C 0.983 178.276 177.300 -0.012 0.000 1.144 34 P CA 1.293 64.359 63.100 -0.057 0.000 0.800 34 P CB -0.106 31.566 31.700 -0.047 0.000 0.772 35 D N -1.822 118.584 120.400 0.011 0.000 2.371 35 D HA -0.037 4.604 4.640 0.001 0.000 0.221 35 D C 1.666 178.019 176.300 0.088 0.000 0.986 35 D CA 0.644 54.673 54.000 0.048 0.000 0.899 35 D CB -0.247 40.591 40.800 0.064 0.000 0.902 35 D HN 0.150 nan 8.370 nan 0.000 0.530 36 M N -0.043 119.621 119.600 0.106 0.000 2.296 36 M HA -0.018 4.463 4.480 0.001 0.000 0.265 36 M C 2.226 178.591 176.300 0.109 0.000 1.064 36 M CA 0.708 56.112 55.300 0.173 0.000 1.109 36 M CB -1.153 31.541 32.600 0.157 0.000 1.396 36 M HN -0.001 nan 8.290 nan 0.000 0.430 37 G N 1.662 110.481 108.800 0.033 0.000 2.421 37 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 37 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 37 G C 1.588 176.468 174.900 -0.033 0.000 1.171 37 G CA 1.230 46.318 45.100 -0.020 0.000 0.775 37 G HN 0.623 nan 8.290 nan 0.000 0.543 38 K N -0.563 119.835 120.400 -0.004 0.000 2.097 38 K HA -0.106 4.215 4.320 0.001 0.000 0.206 38 K C 2.284 178.877 176.600 -0.010 0.000 1.049 38 K CA 1.200 57.472 56.287 -0.025 0.000 0.933 38 K CB -0.599 31.878 32.500 -0.038 0.000 0.717 38 K HN 0.534 nan 8.250 nan 0.000 0.442 39 W N 2.423 123.623 121.300 -0.166 0.000 2.354 39 W HA -0.179 4.482 4.660 0.001 0.000 0.315 39 W C 1.207 177.610 176.519 -0.192 0.000 1.206 39 W CA 1.515 58.767 57.345 -0.155 0.000 1.290 39 W CB -0.050 29.361 29.460 -0.082 0.000 1.152 39 W HN 0.019 nan 8.180 nan 0.000 0.489 40 K N 0.275 120.373 120.400 -0.502 0.000 2.147 40 K HA -0.148 4.172 4.320 0.001 0.000 0.205 40 K C 2.026 178.260 176.600 -0.609 0.000 1.049 40 K CA 1.489 57.242 56.287 -0.889 0.000 0.936 40 K CB -0.227 31.938 32.500 -0.557 0.000 0.722 40 K HN 0.132 nan 8.250 nan 0.000 0.446 41 R N 0.884 121.199 120.500 -0.308 0.000 2.317 41 R HA 0.052 4.393 4.340 0.001 0.000 0.208 41 R C 0.458 176.694 176.300 -0.107 0.000 0.914 41 R CA 0.026 56.023 56.100 -0.170 0.000 1.060 41 R CB 0.324 30.566 30.300 -0.097 0.000 1.015 41 R HN 0.116 nan 8.270 nan 0.000 0.498 42 S N -0.204 115.415 115.700 -0.134 0.000 2.603 42 S HA -0.008 4.463 4.470 0.001 0.000 0.268 42 S C 1.073 175.659 174.600 -0.024 0.000 1.317 42 S CA -0.730 57.437 58.200 -0.055 0.000 1.012 42 S CB 1.782 64.988 63.200 0.010 0.000 0.926 42 S HN 0.047 nan 8.310 nan 0.000 0.539 43 Q N 2.059 121.825 119.800 -0.056 0.000 2.096 43 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 43 Q C 2.231 178.246 176.000 0.025 0.000 0.982 43 Q CA 2.378 58.151 55.803 -0.051 0.000 0.850 43 Q CB -1.125 27.467 28.738 -0.244 0.000 0.901 43 Q HN 0.967 nan 8.270 nan 0.000 0.422 44 A N -0.554 122.336 122.820 0.116 0.000 1.883 44 A HA -0.237 4.083 4.320 0.001 0.000 0.217 44 A C 2.057 179.726 177.584 0.141 0.000 1.186 44 A CA 1.728 53.925 52.037 0.266 0.000 0.624 44 A CB -1.258 18.126 19.000 0.639 0.000 0.822 44 A HN 0.669 nan 8.150 nan 0.000 0.444 45 Y N 0.512 120.666 120.300 -0.245 0.000 2.145 45 Y HA -0.076 4.475 4.550 0.001 0.000 0.286 45 Y C 2.663 178.437 175.900 -0.210 0.000 1.145 45 Y CA 1.448 59.166 58.100 -0.637 0.000 1.148 45 Y CB -0.591 37.117 38.460 -1.254 0.000 0.981 45 Y HN 0.312 nan 8.280 nan 0.000 0.507 46 A N 0.290 123.073 122.820 -0.062 0.000 1.883 46 A HA -0.224 4.097 4.320 0.001 0.000 0.217 46 A C 1.913 179.452 177.584 -0.074 0.000 1.186 46 A CA 2.192 54.190 52.037 -0.064 0.000 0.624 46 A CB -0.922 18.094 19.000 0.027 0.000 0.822 46 A HN 0.571 nan 8.150 nan 0.000 0.444 47 D N -1.968 118.427 120.400 -0.008 0.000 2.117 47 D HA -0.119 4.522 4.640 0.001 0.000 0.198 47 D C 1.722 178.053 176.300 0.052 0.000 0.982 47 D CA 1.485 55.500 54.000 0.025 0.000 0.828 47 D CB -0.485 40.339 40.800 0.040 0.000 0.967 47 D HN 0.600 nan 8.370 nan 0.000 0.464 48 Y N 0.913 121.185 120.300 -0.046 0.000 2.114 48 Y HA -0.187 4.363 4.550 0.001 0.000 0.284 48 Y C 2.222 178.139 175.900 0.030 0.000 1.143 48 Y CA 1.172 59.294 58.100 0.038 0.000 1.135 48 Y CB -0.341 38.165 38.460 0.077 0.000 0.980 48 Y HN -0.111 nan 8.280 nan 0.000 0.499 49 I N 0.589 121.071 120.570 -0.146 0.000 2.315 49 I HA -0.084 4.086 4.170 0.001 0.000 0.248 49 I C 2.463 178.512 176.117 -0.113 0.000 1.117 49 I CA 1.720 62.899 61.300 -0.202 0.000 1.404 49 I CB -1.059 36.705 38.000 -0.394 0.000 1.071 49 I HN 0.324 nan 8.210 nan 0.000 0.419 50 G N 0.006 108.761 108.800 -0.075 0.000 2.469 50 G HA2 -0.367 3.594 3.960 0.001 0.000 0.219 50 G HA3 -0.367 3.594 3.960 0.001 0.000 0.219 50 G C 1.700 176.617 174.900 0.027 0.000 1.150 50 G CA 1.098 46.189 45.100 -0.014 0.000 0.763 50 G HN 0.445 nan 8.290 nan 0.000 0.561 51 F N 1.450 121.317 119.950 -0.138 0.000 2.102 51 F HA -0.052 4.476 4.527 0.001 0.000 0.298 51 F C 2.489 178.225 175.800 -0.107 0.000 1.105 51 F CA 0.861 58.775 58.000 -0.142 0.000 1.239 51 F CB -0.149 38.746 39.000 -0.175 0.000 0.991 51 F HN 0.011 nan 8.300 nan 0.000 0.474 52 I N 0.539 121.034 120.570 -0.125 0.000 2.208 52 I HA -0.306 3.864 4.170 0.001 0.000 0.245 52 I C 2.488 178.637 176.117 0.053 0.000 1.097 52 I CA 1.502 62.785 61.300 -0.029 0.000 1.363 52 I CB -1.594 36.350 38.000 -0.092 0.000 1.051 52 I HN 0.263 nan 8.210 nan 0.000 0.413 53 L N -0.285 120.927 121.223 -0.018 0.000 2.109 53 L HA -0.135 4.206 4.340 0.001 0.000 0.207 53 L C 2.520 179.357 176.870 -0.056 0.000 1.086 53 L CA 1.090 55.931 54.840 0.001 0.000 0.760 53 L CB -0.923 41.136 42.059 -0.000 0.000 0.910 53 L HN 0.196 nan 8.230 nan 0.000 0.437 54 T N 0.605 115.090 114.554 -0.115 0.000 2.684 54 T HA -0.165 4.186 4.350 0.001 0.000 0.267 54 T C 1.986 176.520 174.700 -0.277 0.000 1.036 54 T CA 1.310 63.312 62.100 -0.163 0.000 1.148 54 T CB -0.239 68.544 68.868 -0.143 0.000 0.863 54 T HN 0.190 nan 8.240 nan 0.000 0.436 55 L N 1.252 122.209 121.223 -0.444 0.000 2.093 55 L HA -0.096 4.245 4.340 0.001 0.000 0.208 55 L C 2.729 179.266 176.870 -0.554 0.000 1.085 55 L CA 1.069 55.496 54.840 -0.687 0.000 0.755 55 L CB -0.663 40.690 42.059 -1.178 0.000 0.904 55 L HN 0.385 nan 8.230 nan 0.000 0.435 56 N N 0.336 118.923 118.700 -0.187 0.000 2.069 56 N HA -0.269 4.472 4.740 0.001 0.000 0.191 56 N C 1.881 177.360 175.510 -0.052 0.000 1.031 56 N CA 1.665 54.754 53.050 0.066 0.000 0.852 56 N CB 0.164 38.779 38.487 0.213 0.000 1.018 56 N HN 0.261 nan 8.380 nan 0.000 0.423 57 E N 0.213 120.360 120.200 -0.089 0.000 2.110 57 E HA -0.059 4.291 4.350 0.001 0.000 0.193 57 E C 1.837 178.345 176.600 -0.153 0.000 0.988 57 E CA 1.554 57.900 56.400 -0.091 0.000 0.804 57 E CB -0.813 28.841 29.700 -0.077 0.000 0.745 57 E HN 0.447 nan 8.360 nan 0.000 0.458 58 G N 0.165 108.823 108.800 -0.238 0.000 2.422 58 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 58 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 58 G C 1.514 176.188 174.900 -0.377 0.000 1.146 58 G CA 1.285 46.201 45.100 -0.308 0.000 0.769 58 G HN 0.392 nan 8.290 nan 0.000 0.547 59 V N -1.788 117.896 119.914 -0.383 0.000 3.649 59 V HA 0.345 4.466 4.120 0.001 0.000 0.275 59 V C 1.028 177.054 176.094 -0.114 0.000 1.281 59 V CA -0.043 62.038 62.300 -0.366 0.000 1.143 59 V CB -0.610 30.997 31.823 -0.359 0.000 0.892 59 V HN 0.194 nan 8.190 nan 0.000 0.441 60 K N 1.630 121.970 120.400 -0.100 0.000 2.466 60 K HA 0.274 4.595 4.320 0.001 0.000 0.278 60 K C 1.332 177.917 176.600 -0.024 0.000 1.048 60 K CA 1.107 57.377 56.287 -0.027 0.000 1.088 60 K CB -0.181 32.302 32.500 -0.029 0.000 0.884 60 K HN 0.813 nan 8.250 nan 0.000 0.478 61 G N 3.317 112.137 108.800 0.032 0.000 2.162 61 G HA2 -0.297 3.664 3.960 0.001 0.000 0.260 61 G HA3 -0.297 3.664 3.960 0.001 0.000 0.260 61 G C -0.374 174.571 174.900 0.076 0.000 0.976 61 G CA 0.509 45.639 45.100 0.050 0.000 0.655 61 G HN 0.600 nan 8.290 nan 0.000 0.533 62 K N 0.400 120.850 120.400 0.083 0.000 2.164 62 K HA 0.508 4.829 4.320 0.001 0.000 0.258 62 K C 0.304 177.014 176.600 0.184 0.000 0.951 62 K CA -0.761 55.581 56.287 0.091 0.000 0.844 62 K CB 1.688 34.113 32.500 -0.125 0.000 1.099 62 K HN 0.147 nan 8.250 nan 0.000 0.435 63 K N 1.695 122.146 120.400 0.084 0.000 2.107 63 K HA 0.196 4.517 4.320 0.001 0.000 0.251 63 K C 1.232 177.626 176.600 -0.344 0.000 1.012 63 K CA -0.348 55.788 56.287 -0.251 0.000 0.920 63 K CB 0.672 33.025 32.500 -0.244 0.000 1.033 63 K HN 0.413 nan 8.250 nan 0.000 0.478 64 L N 1.008 121.844 121.223 -0.645 0.000 2.265 64 L HA -0.168 4.173 4.340 0.001 0.000 0.215 64 L C 2.043 178.859 176.870 -0.090 0.000 1.117 64 L CA 1.319 55.783 54.840 -0.626 0.000 0.782 64 L CB -0.690 41.077 42.059 -0.487 0.000 0.914 64 L HN 0.830 nan 8.230 nan 0.000 0.441 65 T N -3.701 110.811 114.554 -0.070 0.000 3.129 65 T HA -0.024 4.327 4.350 0.001 0.000 0.251 65 T C 0.525 175.283 174.700 0.098 0.000 1.117 65 T CA -0.451 61.649 62.100 -0.000 0.000 1.034 65 T CB -0.511 68.320 68.868 -0.062 0.000 0.968 65 T HN 0.043 nan 8.240 nan 0.000 0.526 66 F N 3.345 123.354 119.950 0.099 0.000 2.629 66 F HA 0.222 4.749 4.527 0.001 0.000 0.377 66 F C 0.681 176.551 175.800 0.118 0.000 1.101 66 F CA -0.689 57.413 58.000 0.170 0.000 1.301 66 F CB 0.488 39.682 39.000 0.324 0.000 1.062 66 F HN 0.039 nan 8.300 nan 0.000 0.583 67 E N 6.548 126.364 120.200 -0.640 0.000 1.932 67 E HA 0.151 4.501 4.350 0.001 0.000 0.275 67 E C -1.507 174.833 176.600 -0.433 0.000 1.159 67 E CA -0.173 55.920 56.400 -0.512 0.000 0.905 67 E CB -0.421 29.027 29.700 -0.420 0.000 1.059 67 E HN 0.424 nan 8.360 nan 0.000 0.400 68 Y N 1.049 121.341 120.300 -0.013 0.000 2.534 68 Y HA 0.603 5.154 4.550 0.001 0.000 0.329 68 Y C 0.108 176.034 175.900 0.043 0.000 1.154 68 Y CA -1.562 56.611 58.100 0.123 0.000 1.192 68 Y CB 0.743 39.361 38.460 0.262 0.000 1.275 68 Y HN 0.096 nan 8.280 nan 0.000 0.491 69 R N 1.157 121.811 120.500 0.257 0.000 2.442 69 R HA 0.455 4.796 4.340 0.001 0.000 0.291 69 R C -1.318 175.106 176.300 0.206 0.000 1.069 69 R CA -0.482 55.703 56.100 0.142 0.000 1.022 69 R CB 0.697 31.057 30.300 0.100 0.000 0.976 69 R HN 0.555 nan 8.270 nan 0.000 0.443 70 V N 3.332 123.316 119.914 0.116 0.000 2.326 70 V HA 0.123 4.244 4.120 0.001 0.000 0.281 70 V C 0.357 176.492 176.094 0.069 0.000 1.015 70 V CA -0.650 61.724 62.300 0.125 0.000 0.823 70 V CB 1.145 33.026 31.823 0.097 0.000 1.009 70 V HN 0.957 nan 8.190 nan 0.000 0.436 71 S N 2.655 118.394 115.700 0.065 0.000 2.655 71 S HA 0.262 4.732 4.470 0.001 0.000 0.265 71 S C 1.125 175.749 174.600 0.039 0.000 1.240 71 S CA 0.007 58.232 58.200 0.042 0.000 0.986 71 S CB 1.331 64.552 63.200 0.035 0.000 0.985 71 S HN 0.790 nan 8.310 nan 0.000 0.562 72 E N 0.682 120.900 120.200 0.030 0.000 2.118 72 E HA -0.180 4.171 4.350 0.001 0.000 0.195 72 E C 2.081 178.698 176.600 0.029 0.000 0.992 72 E CA 1.223 57.639 56.400 0.027 0.000 0.804 72 E CB -0.577 29.136 29.700 0.022 0.000 0.741 72 E HN 0.805 nan 8.360 nan 0.000 0.458 73 A N 1.338 124.173 122.820 0.024 0.000 1.902 73 A HA -0.159 4.162 4.320 0.001 0.000 0.217 73 A C 2.133 179.735 177.584 0.031 0.000 1.181 73 A CA 1.179 53.226 52.037 0.016 0.000 0.623 73 A CB -0.461 18.538 19.000 -0.003 0.000 0.818 73 A HN 0.309 nan 8.150 nan 0.000 0.443 74 I N 0.243 120.838 120.570 0.042 0.000 2.163 74 I HA -0.244 3.927 4.170 0.001 0.000 0.243 74 I C 2.350 178.514 176.117 0.079 0.000 1.085 74 I CA 1.760 63.101 61.300 0.067 0.000 1.347 74 I CB -1.608 36.443 38.000 0.084 0.000 1.044 74 I HN 0.490 nan 8.210 nan 0.000 0.408 75 E N 0.538 120.777 120.200 0.065 0.000 2.110 75 E HA -0.209 4.141 4.350 0.001 0.000 0.193 75 E C 2.141 178.773 176.600 0.054 0.000 0.988 75 E CA 0.896 57.331 56.400 0.057 0.000 0.804 75 E CB -0.009 29.715 29.700 0.041 0.000 0.745 75 E HN 0.374 nan 8.360 nan 0.000 0.458 76 K N 0.631 121.061 120.400 0.049 0.000 2.097 76 K HA -0.097 4.224 4.320 0.001 0.000 0.205 76 K C 2.238 178.883 176.600 0.075 0.000 1.050 76 K CA 0.731 57.047 56.287 0.049 0.000 0.938 76 K CB -0.278 32.245 32.500 0.039 0.000 0.718 76 K HN 0.201 nan 8.250 nan 0.000 0.442 77 L N 0.601 121.883 121.223 0.098 0.000 2.046 77 L HA -0.165 4.175 4.340 0.001 0.000 0.208 77 L C 2.421 179.391 176.870 0.165 0.000 1.077 77 L CA 0.716 55.653 54.840 0.161 0.000 0.747 77 L CB -0.443 41.717 42.059 0.169 0.000 0.896 77 L HN -0.115 nan 8.230 nan 0.000 0.432 78 V N -0.021 119.969 119.914 0.127 0.000 2.343 78 V HA -0.300 3.821 4.120 0.001 0.000 0.247 78 V C 2.736 178.867 176.094 0.062 0.000 1.051 78 V CA 1.795 64.158 62.300 0.105 0.000 1.036 78 V CB -0.882 30.995 31.823 0.089 0.000 0.654 78 V HN 0.493 nan 8.190 nan 0.000 0.451 79 A N -0.393 122.454 122.820 0.045 0.000 1.940 79 A HA -0.219 4.102 4.320 0.001 0.000 0.219 79 A C 2.254 179.827 177.584 -0.018 0.000 1.176 79 A CA 2.151 54.193 52.037 0.008 0.000 0.631 79 A CB -0.540 18.465 19.000 0.007 0.000 0.814 79 A HN 0.537 nan 8.150 nan 0.000 0.446 80 L N -0.592 120.644 121.223 0.021 0.000 2.027 80 L HA -0.125 4.215 4.340 0.001 0.000 0.206 80 L C 2.358 179.213 176.870 -0.025 0.000 1.074 80 L CA 1.424 56.265 54.840 0.002 0.000 0.745 80 L CB -0.237 41.883 42.059 0.102 0.000 0.898 80 L HN 0.415 nan 8.230 nan 0.000 0.433 81 L N 0.046 121.300 121.223 0.050 0.000 2.083 81 L HA -0.222 4.118 4.340 0.001 0.000 0.209 81 L C 2.303 179.149 176.870 -0.039 0.000 1.083 81 L CA 1.044 55.906 54.840 0.037 0.000 0.752 81 L CB -0.847 41.265 42.059 0.088 0.000 0.899 81 L HN 0.374 nan 8.230 nan 0.000 0.433 82 N N -0.575 118.094 118.700 -0.052 0.000 2.223 82 N HA -0.134 4.606 4.740 0.001 0.000 0.185 82 N C 1.832 177.238 175.510 -0.173 0.000 1.016 82 N CA 1.655 54.655 53.050 -0.084 0.000 0.863 82 N CB -0.460 37.992 38.487 -0.057 0.000 0.983 82 N HN 0.293 nan 8.380 nan 0.000 0.429 83 T N 1.562 115.954 114.554 -0.271 0.000 2.708 83 T HA -0.058 4.292 4.350 0.001 0.000 0.266 83 T C 1.955 176.165 174.700 -0.817 0.000 1.037 83 T CA 0.634 62.389 62.100 -0.576 0.000 1.146 83 T CB -0.223 68.247 68.868 -0.663 0.000 0.865 83 T HN 0.018 nan 8.240 nan 0.000 0.435 84 L N 1.424 122.363 121.223 -0.475 0.000 2.012 84 L HA -0.099 4.241 4.340 0.001 0.000 0.210 84 L C 2.315 179.307 176.870 0.203 0.000 1.073 84 L CA 1.715 56.536 54.840 -0.030 0.000 0.748 84 L CB -0.938 41.256 42.059 0.225 0.000 0.891 84 L HN 0.255 nan 8.230 nan 0.000 0.431 85 D N -0.669 119.742 120.400 0.018 0.000 2.097 85 D HA -0.238 4.402 4.640 0.001 0.000 0.195 85 D C 2.421 178.742 176.300 0.034 0.000 0.989 85 D CA 1.199 55.199 54.000 -0.000 0.000 0.827 85 D CB -0.010 40.755 40.800 -0.058 0.000 0.966 85 D HN 0.162 nan 8.370 nan 0.000 0.456 86 R N -0.740 119.745 120.500 -0.026 0.000 2.091 86 R HA -0.154 4.186 4.340 0.001 0.000 0.238 86 R C 1.974 178.402 176.300 0.212 0.000 1.136 86 R CA 1.542 57.658 56.100 0.027 0.000 0.959 86 R CB -0.457 29.811 30.300 -0.053 0.000 0.856 86 R HN 0.288 nan 8.270 nan 0.000 0.437 87 W N 0.875 122.284 121.300 0.183 0.000 2.374 87 W HA -0.062 4.598 4.660 0.001 0.000 0.288 87 W C 1.934 178.676 176.519 0.372 0.000 1.218 87 W CA 0.370 57.865 57.345 0.249 0.000 1.245 87 W CB -0.625 28.967 29.460 0.220 0.000 1.126 87 W HN 0.164 nan 8.180 nan 0.000 0.545 88 I N 0.189 121.064 120.570 0.509 0.000 2.179 88 I HA -0.306 3.864 4.170 0.001 0.000 0.242 88 I C 2.058 178.265 176.117 0.151 0.000 1.088 88 I CA 1.602 63.029 61.300 0.211 0.000 1.357 88 I CB -0.622 37.305 38.000 -0.122 0.000 1.051 88 I HN -0.197 nan 8.210 nan 0.000 0.409 89 D N 0.894 121.363 120.400 0.115 0.000 2.149 89 D HA -0.184 4.456 4.640 0.001 0.000 0.198 89 D C 1.963 178.331 176.300 0.114 0.000 0.990 89 D CA 1.231 55.275 54.000 0.074 0.000 0.839 89 D CB -0.266 40.566 40.800 0.053 0.000 0.948 89 D HN 0.449 nan 8.370 nan 0.000 0.460 90 E N -0.514 119.794 120.200 0.179 0.000 2.478 90 E HA -0.011 4.339 4.350 0.001 0.000 0.198 90 E C -0.007 176.689 176.600 0.160 0.000 1.046 90 E CA 0.550 57.050 56.400 0.166 0.000 0.870 90 E CB 0.269 30.095 29.700 0.210 0.000 0.818 90 E HN 0.055 nan 8.360 nan 0.000 0.527 91 T N 2.832 117.514 114.554 0.213 0.000 3.410 91 T HA 0.187 4.537 4.350 0.001 0.000 0.328 91 T C -2.532 172.327 174.700 0.266 0.000 1.567 91 T CA -1.262 60.979 62.100 0.235 0.000 1.626 91 T CB 1.045 70.107 68.868 0.324 0.000 0.939 91 T HN 0.012 nan 8.240 nan 0.000 0.656 92 P HA 0.309 nan 4.420 nan 0.000 0.272 92 P C -2.737 174.687 177.300 0.206 0.000 1.230 92 P CA -1.493 61.693 63.100 0.142 0.000 0.788 92 P CB -0.195 31.552 31.700 0.078 0.000 0.949 93 P HA 0.026 nan 4.420 nan 0.000 0.269 93 P C -0.418 176.955 177.300 0.121 0.000 1.215 93 P CA 0.099 63.321 63.100 0.204 0.000 0.780 93 P CB 0.145 31.919 31.700 0.123 0.000 0.898 94 V N -1.769 118.210 119.914 0.108 0.000 2.769 94 V HA 0.517 4.638 4.120 0.001 0.000 0.312 94 V C -0.153 175.972 176.094 0.051 0.000 1.058 94 V CA -1.132 61.209 62.300 0.067 0.000 0.952 94 V CB 1.698 33.556 31.823 0.058 0.000 1.019 94 V HN 0.310 nan 8.190 nan 0.000 0.445 95 D N 2.987 123.407 120.400 0.034 0.000 2.425 95 D HA 0.425 5.066 4.640 0.001 0.000 0.247 95 D C -0.079 176.235 176.300 0.023 0.000 1.147 95 D CA 0.562 54.576 54.000 0.023 0.000 0.879 95 D CB 0.678 41.487 40.800 0.015 0.000 1.179 95 D HN 0.962 nan 8.370 nan 0.000 0.456 96 Q N 2.117 121.928 119.800 0.019 0.000 2.511 96 Q HA 0.485 4.825 4.340 0.001 0.000 0.289 96 Q C -2.272 173.733 176.000 0.009 0.000 1.021 96 Q CA -1.264 54.551 55.803 0.020 0.000 0.785 96 Q CB 1.240 29.998 28.738 0.033 0.000 1.472 96 Q HN 0.124 nan 8.270 nan 0.000 0.411 97 P HA -0.050 nan 4.420 nan 0.000 0.218 97 P C 0.473 177.772 177.300 -0.002 0.000 1.152 97 P CA 0.696 63.799 63.100 0.005 0.000 0.826 97 P CB 0.018 31.726 31.700 0.013 0.000 0.790 98 S N 0.099 115.810 115.700 0.018 0.000 2.560 98 S HA 0.058 4.529 4.470 0.001 0.000 0.284 98 S C 1.089 175.658 174.600 -0.052 0.000 1.327 98 S CA -0.296 57.921 58.200 0.029 0.000 1.055 98 S CB 0.248 63.505 63.200 0.094 0.000 0.868 98 S HN 0.016 nan 8.310 nan 0.000 0.506 99 R N 2.345 122.723 120.500 -0.203 0.000 2.334 99 R HA 0.165 4.506 4.340 0.001 0.000 0.216 99 R C -0.203 175.706 176.300 -0.652 0.000 0.905 99 R CA 0.195 56.022 56.100 -0.454 0.000 1.064 99 R CB 0.104 30.043 30.300 -0.602 0.000 1.046 99 R HN 0.546 nan 8.270 nan 0.000 0.508 100 F N -0.358 119.600 119.950 0.014 0.000 3.022 100 F HA 0.390 4.917 4.527 0.001 0.000 0.193 100 F C 1.695 177.508 175.800 0.022 0.000 1.462 100 F CA -0.780 57.229 58.000 0.015 0.000 0.914 100 F CB -0.888 38.119 39.000 0.012 0.000 2.028 100 F HN -0.173 nan 8.300 nan 0.000 0.451 101 G N 0.744 109.689 108.800 0.241 0.000 2.484 101 G HA2 0.036 3.997 3.960 0.001 0.000 0.235 101 G HA3 0.036 3.997 3.960 0.001 0.000 0.235 101 G C -0.474 174.495 174.900 0.116 0.000 1.282 101 G CA -0.387 44.789 45.100 0.127 0.000 0.857 101 G HN 0.432 nan 8.290 nan 0.000 0.571 102 N N 1.033 119.812 118.700 0.131 0.000 2.458 102 N HA 0.010 4.750 4.740 0.001 0.000 0.270 102 N C 1.728 177.304 175.510 0.111 0.000 1.102 102 N CA -0.316 52.819 53.050 0.141 0.000 0.967 102 N CB 0.941 39.559 38.487 0.217 0.000 1.078 102 N HN 0.679 nan 8.380 nan 0.000 0.471 103 K N 2.989 123.439 120.400 0.084 0.000 2.281 103 K HA -0.140 4.180 4.320 0.001 0.000 0.203 103 K C 1.467 178.078 176.600 0.019 0.000 1.046 103 K CA 1.428 57.752 56.287 0.062 0.000 0.938 103 K CB -0.084 32.449 32.500 0.055 0.000 0.737 103 K HN 0.435 nan 8.250 nan 0.000 0.458 104 A N 1.058 123.881 122.820 0.006 0.000 2.076 104 A HA -0.197 4.124 4.320 0.001 0.000 0.220 104 A C 1.971 179.330 177.584 -0.374 0.000 1.160 104 A CA 1.238 53.237 52.037 -0.062 0.000 0.653 104 A CB -0.878 18.188 19.000 0.108 0.000 0.801 104 A HN 0.606 nan 8.150 nan 0.000 0.455 105 Y N 0.900 120.758 120.300 -0.737 0.000 2.151 105 Y HA -0.284 4.267 4.550 0.001 0.000 0.284 105 Y C 2.413 178.232 175.900 -0.134 0.000 1.166 105 Y CA 2.243 59.879 58.100 -0.774 0.000 1.163 105 Y CB -0.244 37.963 38.460 -0.422 0.000 0.974 105 Y HN 0.324 nan 8.280 nan 0.000 0.511 106 R N -0.964 119.532 120.500 -0.007 0.000 2.096 106 R HA -0.127 4.214 4.340 0.001 0.000 0.235 106 R C 2.104 178.378 176.300 -0.043 0.000 1.127 106 R CA 1.761 57.873 56.100 0.020 0.000 0.968 106 R CB -0.741 29.603 30.300 0.073 0.000 0.861 106 R HN 0.313 nan 8.270 nan 0.000 0.440 107 T N 0.305 114.821 114.554 -0.064 0.000 2.708 107 T HA -0.198 4.153 4.350 0.001 0.000 0.266 107 T C 1.258 175.889 174.700 -0.116 0.000 1.037 107 T CA 1.371 63.426 62.100 -0.075 0.000 1.146 107 T CB -0.308 68.538 68.868 -0.037 0.000 0.865 107 T HN 0.498 nan 8.240 nan 0.000 0.435 108 W N 0.790 121.923 121.300 -0.278 0.000 2.355 108 W HA -0.172 4.488 4.660 0.001 0.000 0.309 108 W C 2.114 178.453 176.519 -0.301 0.000 1.206 108 W CA 0.802 58.003 57.345 -0.241 0.000 1.284 108 W CB -0.617 28.732 29.460 -0.185 0.000 1.145 108 W HN 0.269 nan 8.180 nan 0.000 0.502 109 Y N 1.280 121.356 120.300 -0.374 0.000 2.181 109 Y HA -0.200 4.350 4.550 0.001 0.000 0.288 109 Y C 2.394 178.029 175.900 -0.443 0.000 1.146 109 Y CA 2.717 60.505 58.100 -0.520 0.000 1.164 109 Y CB -1.040 37.184 38.460 -0.393 0.000 0.982 109 Y HN 0.021 nan 8.280 nan 0.000 0.515 110 A N 0.083 122.686 122.820 -0.362 0.000 1.940 110 A HA -0.261 4.059 4.320 0.001 0.000 0.219 110 A C 2.165 179.442 177.584 -0.512 0.000 1.176 110 A CA 2.108 53.937 52.037 -0.348 0.000 0.631 110 A CB -0.696 18.188 19.000 -0.193 0.000 0.814 110 A HN 0.426 nan 8.150 nan 0.000 0.446 111 K N -0.349 119.662 120.400 -0.647 0.000 2.025 111 K HA -0.082 4.238 4.320 0.001 0.000 0.207 111 K C 1.758 177.841 176.600 -0.861 0.000 1.049 111 K CA 1.502 57.285 56.287 -0.840 0.000 0.933 111 K CB -0.618 31.192 32.500 -1.150 0.000 0.714 111 K HN 0.322 nan 8.250 nan 0.000 0.438 112 L N 1.250 121.929 121.223 -0.906 0.000 2.042 112 L HA -0.144 4.196 4.340 0.001 0.000 0.210 112 L C 1.760 178.307 176.870 -0.538 0.000 1.076 112 L CA 2.411 56.882 54.840 -0.616 0.000 0.749 112 L CB -0.979 40.575 42.059 -0.843 0.000 0.893 112 L HN 0.412 nan 8.230 nan 0.000 0.432 113 D N -0.732 119.234 120.400 -0.725 0.000 2.117 113 D HA -0.258 4.383 4.640 0.001 0.000 0.197 113 D C 2.091 178.214 176.300 -0.295 0.000 0.987 113 D CA 1.578 55.283 54.000 -0.491 0.000 0.829 113 D CB -0.119 40.405 40.800 -0.459 0.000 0.961 113 D HN 0.714 nan 8.370 nan 0.000 0.460 114 E N -0.392 119.623 120.200 -0.310 0.000 2.152 114 E HA -0.142 4.208 4.350 0.001 0.000 0.192 114 E C 1.230 177.728 176.600 -0.169 0.000 0.983 114 E CA 0.795 57.065 56.400 -0.216 0.000 0.818 114 E CB -0.181 29.385 29.700 -0.223 0.000 0.758 114 E HN 0.288 nan 8.360 nan 0.000 0.467 115 E N 0.438 120.528 120.200 -0.183 0.000 2.474 115 E HA 0.181 4.532 4.350 0.001 0.000 0.195 115 E C 1.683 178.279 176.600 -0.005 0.000 1.039 115 E CA 0.523 56.890 56.400 -0.055 0.000 0.881 115 E CB 0.715 30.444 29.700 0.049 0.000 0.970 115 E HN 0.366 nan 8.360 nan 0.000 0.486 116 A N 1.614 124.396 122.820 -0.063 0.000 1.883 116 A HA -0.233 4.087 4.320 0.001 0.000 0.217 116 A C 2.043 179.618 177.584 -0.014 0.000 1.186 116 A CA 1.498 53.508 52.037 -0.046 0.000 0.624 116 A CB -0.314 18.633 19.000 -0.089 0.000 0.822 116 A HN 0.185 nan 8.150 nan 0.000 0.444 117 E N -0.263 119.924 120.200 -0.022 0.000 2.072 117 E HA -0.166 4.184 4.350 0.001 0.000 0.191 117 E C 1.792 178.395 176.600 0.005 0.000 0.985 117 E CA 1.003 57.398 56.400 -0.009 0.000 0.801 117 E CB -0.224 29.464 29.700 -0.021 0.000 0.750 117 E HN 0.535 nan 8.360 nan 0.000 0.452 118 N N 0.918 119.623 118.700 0.008 0.000 2.149 118 N HA -0.142 4.599 4.740 0.001 0.000 0.188 118 N C 1.966 177.498 175.510 0.036 0.000 1.019 118 N CA 0.866 53.929 53.050 0.022 0.000 0.857 118 N CB -0.227 38.277 38.487 0.029 0.000 0.997 118 N HN 0.159 nan 8.380 nan 0.000 0.426 119 L N 0.263 121.515 121.223 0.047 0.000 1.994 119 L HA -0.120 4.221 4.340 0.001 0.000 0.208 119 L C 2.245 179.153 176.870 0.063 0.000 1.071 119 L CA 0.847 55.715 54.840 0.047 0.000 0.745 119 L CB -0.555 41.525 42.059 0.036 0.000 0.892 119 L HN -0.040 nan 8.230 nan 0.000 0.431 120 V N 0.127 120.087 119.914 0.077 0.000 2.490 120 V HA -0.271 3.849 4.120 0.001 0.000 0.250 120 V C 2.678 178.807 176.094 0.058 0.000 1.061 120 V CA 1.661 64.033 62.300 0.120 0.000 1.064 120 V CB -0.891 31.022 31.823 0.150 0.000 0.670 120 V HN 0.488 nan 8.190 nan 0.000 0.461 121 A N 0.719 123.556 122.820 0.028 0.000 2.067 121 A HA -0.196 4.124 4.320 0.001 0.000 0.219 121 A C 2.465 180.054 177.584 0.009 0.000 1.158 121 A CA 2.052 54.091 52.037 0.003 0.000 0.661 121 A CB -0.848 18.151 19.000 -0.001 0.000 0.801 121 A HN 0.653 nan 8.150 nan 0.000 0.452 122 T N -2.988 111.581 114.554 0.024 0.000 2.929 122 T HA -0.073 4.277 4.350 0.001 0.000 0.271 122 T C 1.498 176.211 174.700 0.022 0.000 1.085 122 T CA 1.697 63.811 62.100 0.023 0.000 1.125 122 T CB -0.376 68.507 68.868 0.026 0.000 0.874 122 T HN 0.115 nan 8.240 nan 0.000 0.494 123 V N 0.420 120.350 119.914 0.027 0.000 2.795 123 V HA 0.247 4.367 4.120 0.001 0.000 0.243 123 V C 1.182 177.262 176.094 -0.023 0.000 1.069 123 V CA 0.056 62.364 62.300 0.013 0.000 1.089 123 V CB 0.243 32.087 31.823 0.035 0.000 0.756 123 V HN 0.353 nan 8.190 nan 0.000 0.471 124 V N 3.895 123.785 119.914 -0.040 0.000 2.461 124 V HA 0.292 4.413 4.120 0.001 0.000 0.275 124 V C -1.865 174.179 176.094 -0.084 0.000 1.047 124 V CA -1.587 60.659 62.300 -0.090 0.000 0.955 124 V CB 1.073 32.824 31.823 -0.120 0.000 0.988 124 V HN 0.336 nan 8.190 nan 0.000 0.471 125 P HA 0.138 nan 4.420 nan 0.000 0.272 125 P C 0.900 178.146 177.300 -0.090 0.000 1.230 125 P CA -0.129 62.936 63.100 -0.058 0.000 0.788 125 P CB 0.689 32.390 31.700 0.001 0.000 0.949 126 T N 0.363 114.927 114.554 0.017 0.000 2.699 126 T HA -0.213 4.138 4.350 0.001 0.000 0.268 126 T C 1.634 176.356 174.700 0.035 0.000 1.036 126 T CA 2.013 64.131 62.100 0.030 0.000 1.147 126 T CB -1.023 67.884 68.868 0.065 0.000 0.862 126 T HN 0.654 nan 8.240 nan 0.000 0.446 127 H N 0.752 119.833 119.070 0.018 0.000 2.545 127 H HA 0.098 4.655 4.556 0.001 0.000 0.282 127 H C 1.474 176.835 175.328 0.055 0.000 1.020 127 H CA 0.713 56.785 56.048 0.041 0.000 1.243 127 H CB -0.526 29.259 29.762 0.037 0.000 1.377 127 H HN 0.357 nan 8.280 nan 0.000 0.581 128 L N 0.759 121.732 121.223 -0.418 0.000 2.818 128 L HA 0.347 4.687 4.340 0.001 0.000 0.243 128 L C 2.365 179.100 176.870 -0.225 0.000 1.185 128 L CA 0.171 54.833 54.840 -0.297 0.000 0.988 128 L CB 0.134 41.943 42.059 -0.418 0.000 1.292 128 L HN 0.214 nan 8.230 nan 0.000 0.519 129 A N 0.931 123.675 122.820 -0.127 0.000 1.958 129 A HA -0.265 4.055 4.320 0.001 0.000 0.221 129 A C 2.479 179.989 177.584 -0.124 0.000 1.178 129 A CA 2.061 54.039 52.037 -0.098 0.000 0.642 129 A CB -0.323 18.658 19.000 -0.033 0.000 0.816 129 A HN 0.445 nan 8.150 nan 0.000 0.453 130 A N -0.671 122.099 122.820 -0.082 0.000 2.121 130 A HA 0.273 4.593 4.320 0.001 0.000 0.218 130 A C 2.271 179.654 177.584 -0.335 0.000 1.154 130 A CA 1.596 53.612 52.037 -0.036 0.000 0.679 130 A CB -0.689 18.436 19.000 0.208 0.000 0.795 130 A HN 1.071 nan 8.150 nan 0.000 0.458 131 A N -0.620 121.684 122.820 -0.859 0.000 2.119 131 A HA 0.154 4.474 4.320 0.001 0.000 0.217 131 A C 2.058 179.354 177.584 -0.480 0.000 1.153 131 A CA 1.250 52.529 52.037 -1.264 0.000 0.692 131 A CB -0.536 17.697 19.000 -1.278 0.000 0.799 131 A HN 0.295 nan 8.150 nan 0.000 0.458 132 V N 0.663 120.408 119.914 -0.282 0.000 2.295 132 V HA -0.165 3.956 4.120 0.001 0.000 0.246 132 V C -0.092 175.957 176.094 -0.076 0.000 1.049 132 V CA 2.545 64.766 62.300 -0.133 0.000 1.024 132 V CB -1.400 30.372 31.823 -0.085 0.000 0.648 132 V HN 0.369 nan 8.190 nan 0.000 0.447 133 P HA -0.196 nan 4.420 nan 0.000 0.215 133 P C 1.671 178.953 177.300 -0.031 0.000 1.153 133 P CA 1.711 64.790 63.100 -0.036 0.000 0.853 133 P CB 0.082 31.771 31.700 -0.019 0.000 0.788 134 E N -0.345 119.841 120.200 -0.023 0.000 2.031 134 E HA -0.150 4.201 4.350 0.001 0.000 0.193 134 E C 1.803 178.433 176.600 0.050 0.000 0.994 134 E CA 1.372 57.784 56.400 0.019 0.000 0.800 134 E CB -0.551 29.211 29.700 0.103 0.000 0.752 134 E HN -0.097 nan 8.360 nan 0.000 0.447 135 V N 1.316 121.273 119.914 0.072 0.000 2.407 135 V HA -0.259 3.862 4.120 0.001 0.000 0.248 135 V C 2.462 178.713 176.094 0.261 0.000 1.055 135 V CA 1.785 64.211 62.300 0.210 0.000 1.049 135 V CB -0.818 31.059 31.823 0.089 0.000 0.662 135 V HN 0.485 nan 8.190 nan 0.000 0.455 136 A N -0.304 122.582 122.820 0.110 0.000 2.019 136 A HA -0.128 4.193 4.320 0.001 0.000 0.219 136 A C 2.377 179.948 177.584 -0.022 0.000 1.164 136 A CA 1.734 53.802 52.037 0.052 0.000 0.644 136 A CB -0.561 18.442 19.000 0.005 0.000 0.805 136 A HN 0.351 nan 8.150 nan 0.000 0.449 137 V N -1.229 118.627 119.914 -0.097 0.000 2.332 137 V HA -0.310 3.811 4.120 0.001 0.000 0.248 137 V C 2.345 178.285 176.094 -0.258 0.000 1.055 137 V CA 2.082 64.247 62.300 -0.225 0.000 1.038 137 V CB -1.106 30.502 31.823 -0.360 0.000 0.651 137 V HN 0.681 nan 8.190 nan 0.000 0.450 138 Y N -0.717 119.564 120.300 -0.032 0.000 2.181 138 Y HA -0.205 4.345 4.550 0.001 0.000 0.288 138 Y C 2.187 178.077 175.900 -0.016 0.000 1.146 138 Y CA 1.530 59.611 58.100 -0.032 0.000 1.164 138 Y CB -0.741 37.735 38.460 0.026 0.000 0.982 138 Y HN 0.179 nan 8.280 nan 0.000 0.515 139 L N 0.724 121.936 121.223 -0.018 0.000 2.012 139 L HA -0.215 4.125 4.340 0.001 0.000 0.210 139 L C 2.058 178.941 176.870 0.021 0.000 1.073 139 L CA 1.885 56.589 54.840 -0.227 0.000 0.748 139 L CB -0.650 41.123 42.059 -0.477 0.000 0.891 139 L HN 0.060 nan 8.230 nan 0.000 0.431 140 K N -0.573 119.836 120.400 0.015 0.000 2.152 140 K HA -0.149 4.172 4.320 0.001 0.000 0.206 140 K C 1.486 178.247 176.600 0.269 0.000 1.048 140 K CA 1.418 57.761 56.287 0.093 0.000 0.933 140 K CB -0.091 32.428 32.500 0.031 0.000 0.721 140 K HN 0.447 nan 8.250 nan 0.000 0.447 141 E N -0.187 120.137 120.200 0.207 0.000 2.465 141 E HA 0.050 4.400 4.350 0.001 0.000 0.191 141 E C 0.836 177.731 176.600 0.491 0.000 1.053 141 E CA 0.195 56.777 56.400 0.303 0.000 0.869 141 E CB 0.788 30.507 29.700 0.031 0.000 0.977 141 E HN 0.087 nan 8.360 nan 0.000 0.483 142 S N 0.413 116.380 115.700 0.446 0.000 2.535 142 S HA -0.016 4.455 4.470 0.001 0.000 0.214 142 S C 1.617 176.571 174.600 0.590 0.000 0.980 142 S CA 0.233 58.752 58.200 0.532 0.000 0.907 142 S CB 0.496 64.033 63.200 0.562 0.000 0.790 142 S HN 0.256 nan 8.310 nan 0.000 0.510 143 V N -2.149 118.066 119.914 0.501 0.000 3.346 143 V HA 0.727 4.848 4.120 0.001 0.000 0.309 143 V C 0.528 176.863 176.094 0.402 0.000 1.457 143 V CA 0.105 62.731 62.300 0.543 0.000 1.069 143 V CB -0.389 31.863 31.823 0.716 0.000 0.944 143 V HN 0.360 nan 8.190 nan 0.000 0.449 144 G N 0.920 109.590 108.800 -0.217 0.000 2.434 144 G HA2 -0.099 3.862 3.960 0.001 0.000 0.671 144 G HA3 -0.099 3.862 3.960 0.001 0.000 0.671 144 G C -1.082 173.565 174.900 -0.423 0.000 1.280 144 G CA -0.159 44.492 45.100 -0.748 0.000 0.975 144 G HN 0.626 nan 8.290 nan 0.000 0.510 145 N N -0.120 118.409 118.700 -0.286 0.000 2.424 145 N HA 0.428 5.168 4.740 0.001 0.000 0.271 145 N C 1.277 176.752 175.510 -0.059 0.000 0.985 145 N CA 0.334 53.321 53.050 -0.105 0.000 0.921 145 N CB 1.868 40.359 38.487 0.008 0.000 1.149 145 N HN 0.583 nan 8.380 nan 0.000 0.492 146 S N 2.338 117.968 115.700 -0.117 0.000 2.383 146 S HA -0.101 4.369 4.470 0.001 0.000 0.227 146 S C 1.460 176.093 174.600 0.055 0.000 1.026 146 S CA 1.717 59.945 58.200 0.046 0.000 0.981 146 S CB 0.037 63.168 63.200 -0.115 0.000 0.818 146 S HN 0.729 nan 8.310 nan 0.000 0.472 147 T N 1.863 116.419 114.554 0.004 0.000 2.701 147 T HA 0.006 4.357 4.350 0.001 0.000 0.263 147 T C 1.862 176.566 174.700 0.008 0.000 1.040 147 T CA 1.085 63.194 62.100 0.014 0.000 1.147 147 T CB -0.179 68.692 68.868 0.006 0.000 0.865 147 T HN 0.411 nan 8.240 nan 0.000 0.426 148 R N 0.393 120.886 120.500 -0.012 0.000 2.276 148 R HA 0.305 4.645 4.340 0.001 0.000 0.196 148 R C 0.463 176.734 176.300 -0.048 0.000 0.961 148 R CA 0.017 56.100 56.100 -0.028 0.000 1.024 148 R CB -0.233 30.050 30.300 -0.029 0.000 0.940 148 R HN 0.366 nan 8.270 nan 0.000 0.480 149 I N 3.222 123.737 120.570 -0.091 0.000 6.347 149 I HA -0.306 3.864 4.170 0.001 0.000 0.126 149 I C -0.781 175.214 176.117 -0.204 0.000 1.576 149 I CA 0.622 61.773 61.300 -0.248 0.000 2.463 149 I CB -1.776 36.142 38.000 -0.137 0.000 2.990 149 I HN 0.329 nan 8.210 nan 0.000 0.281 150 D N 1.991 122.291 120.400 -0.166 0.000 2.531 150 D HA 0.679 5.320 4.640 0.001 0.000 0.244 150 D C -0.886 175.420 176.300 0.010 0.000 1.090 150 D CA -0.780 53.212 54.000 -0.012 0.000 0.989 150 D CB 1.585 42.414 40.800 0.048 0.000 1.433 150 D HN 0.174 nan 8.370 nan 0.000 0.492 151 Y N -0.685 119.660 120.300 0.075 0.000 2.441 151 Y HA 0.574 5.125 4.550 0.001 0.000 0.334 151 Y C -0.708 175.446 175.900 0.423 0.000 1.061 151 Y CA -0.357 57.819 58.100 0.127 0.000 1.032 151 Y CB 1.897 40.325 38.460 -0.054 0.000 1.266 151 Y HN 0.807 nan 8.280 nan 0.000 0.441 152 G N 0.807 109.728 108.800 0.201 0.000 2.866 152 G HA2 0.330 4.291 3.960 0.001 0.000 0.289 152 G HA3 0.330 4.291 3.960 0.001 0.000 0.289 152 G C 0.291 175.192 174.900 0.002 0.000 1.396 152 G CA -0.278 44.926 45.100 0.174 0.000 0.848 152 G HN 0.754 nan 8.290 nan 0.000 0.515 153 T N -2.564 112.077 114.554 0.146 0.000 2.977 153 T HA 0.036 4.386 4.350 0.001 0.000 0.271 153 T C 2.242 177.005 174.700 0.105 0.000 1.105 153 T CA 1.895 64.137 62.100 0.236 0.000 1.116 153 T CB -0.241 68.832 68.868 0.342 0.000 0.878 153 T HN 0.824 nan 8.240 nan 0.000 0.509 154 G N 0.661 109.377 108.800 -0.139 0.000 2.421 154 G HA2 -0.142 3.818 3.960 0.001 0.000 0.217 154 G HA3 -0.142 3.818 3.960 0.001 0.000 0.217 154 G C 1.512 176.255 174.900 -0.263 0.000 1.143 154 G CA 0.422 45.375 45.100 -0.245 0.000 0.784 154 G HN 0.590 nan 8.290 nan 0.000 0.541 155 H N 0.234 119.140 119.070 -0.273 0.000 2.326 155 H HA -0.032 4.524 4.556 0.001 0.000 0.301 155 H C 2.320 177.748 175.328 0.166 0.000 1.081 155 H CA 1.371 57.327 56.048 -0.153 0.000 1.334 155 H CB -0.271 29.171 29.762 -0.532 0.000 1.385 155 H HN 0.493 nan 8.280 nan 0.000 0.504 156 E N 1.104 121.500 120.200 0.327 0.000 2.070 156 E HA -0.187 4.163 4.350 0.001 0.000 0.197 156 E C 2.368 179.315 176.600 0.577 0.000 1.004 156 E CA 1.147 57.922 56.400 0.626 0.000 0.805 156 E CB 0.005 30.102 29.700 0.661 0.000 0.744 156 E HN 0.385 nan 8.360 nan 0.000 0.451 157 A N 1.031 124.124 122.820 0.455 0.000 1.933 157 A HA -0.098 4.223 4.320 0.001 0.000 0.218 157 A C 2.371 180.195 177.584 0.399 0.000 1.175 157 A CA 1.784 54.116 52.037 0.492 0.000 0.628 157 A CB -0.683 18.518 19.000 0.335 0.000 0.814 157 A HN 0.428 nan 8.150 nan 0.000 0.444 158 A N -1.401 121.599 122.820 0.299 0.000 1.933 158 A HA -0.040 4.281 4.320 0.001 0.000 0.218 158 A C 1.992 179.777 177.584 0.336 0.000 1.175 158 A CA 1.571 53.750 52.037 0.238 0.000 0.628 158 A CB -0.641 18.529 19.000 0.284 0.000 0.814 158 A HN 0.598 nan 8.150 nan 0.000 0.444 159 F N 0.813 120.922 119.950 0.265 0.000 2.146 159 F HA 0.006 4.534 4.527 0.001 0.000 0.298 159 F C 2.535 178.530 175.800 0.326 0.000 1.096 159 F CA 0.855 58.963 58.000 0.179 0.000 1.275 159 F CB -0.486 38.329 39.000 -0.310 0.000 1.008 159 F HN 0.244 nan 8.300 nan 0.000 0.480 160 A N 0.193 123.274 122.820 0.435 0.000 1.933 160 A HA -0.062 4.258 4.320 0.001 0.000 0.218 160 A C 2.409 180.147 177.584 0.257 0.000 1.175 160 A CA 1.737 54.039 52.037 0.441 0.000 0.628 160 A CB -1.502 17.847 19.000 0.582 0.000 0.814 160 A HN 0.446 nan 8.150 nan 0.000 0.444 161 A N -0.986 121.982 122.820 0.246 0.000 1.933 161 A HA -0.035 4.286 4.320 0.001 0.000 0.218 161 A C 2.014 179.378 177.584 -0.367 0.000 1.175 161 A CA 1.601 53.568 52.037 -0.116 0.000 0.628 161 A CB -0.733 17.984 19.000 -0.471 0.000 0.814 161 A HN 0.761 nan 8.150 nan 0.000 0.444 162 F N 0.868 120.621 119.950 -0.329 0.000 2.069 162 F HA -0.194 4.334 4.527 0.001 0.000 0.298 162 F C 1.862 177.462 175.800 -0.333 0.000 1.113 162 F CA 1.902 59.741 58.000 -0.268 0.000 1.214 162 F CB -0.462 38.413 39.000 -0.208 0.000 0.978 162 F HN 0.150 nan 8.300 nan 0.000 0.474 163 L N -0.598 120.326 121.223 -0.498 0.000 2.046 163 L HA -0.278 4.062 4.340 0.001 0.000 0.208 163 L C 2.888 179.389 176.870 -0.614 0.000 1.077 163 L CA 1.445 55.986 54.840 -0.497 0.000 0.747 163 L CB -1.165 40.826 42.059 -0.115 0.000 0.896 163 L HN 0.448 nan 8.230 nan 0.000 0.432 164 C N -0.274 118.493 119.300 -0.888 0.000 2.429 164 C HA -0.208 4.253 4.460 0.001 0.000 0.277 164 C C 3.157 177.764 174.990 -0.638 0.000 1.262 164 C CA 0.833 59.099 59.018 -1.254 0.000 1.733 164 C CB -0.882 26.219 27.740 -1.064 0.000 2.010 164 C HN 0.695 nan 8.230 nan 0.000 0.483 165 C N 0.548 119.556 119.300 -0.486 0.000 2.413 165 C HA -0.106 4.355 4.460 0.001 0.000 0.276 165 C C 2.545 177.359 174.990 -0.294 0.000 1.248 165 C CA 1.278 60.110 59.018 -0.310 0.000 1.742 165 C CB -1.578 26.029 27.740 -0.221 0.000 2.017 165 C HN 0.653 nan 8.230 nan 0.000 0.481 166 L N -0.285 120.698 121.223 -0.399 0.000 2.131 166 L HA -0.171 4.170 4.340 0.001 0.000 0.210 166 L C 2.607 179.336 176.870 -0.236 0.000 1.092 166 L CA 1.117 55.756 54.840 -0.335 0.000 0.759 166 L CB -0.678 41.122 42.059 -0.433 0.000 0.903 166 L HN 0.463 nan 8.230 nan 0.000 0.435 167 C N -0.058 119.090 119.300 -0.253 0.000 2.446 167 C HA -0.125 4.335 4.460 0.001 0.000 0.277 167 C C 2.775 177.686 174.990 -0.132 0.000 1.275 167 C CA 0.586 59.509 59.018 -0.159 0.000 1.727 167 C CB -0.568 27.089 27.740 -0.138 0.000 2.010 167 C HN 0.432 nan 8.230 nan 0.000 0.486 168 K N 1.149 121.454 120.400 -0.158 0.000 2.097 168 K HA -0.098 4.222 4.320 0.001 0.000 0.206 168 K C 1.515 178.083 176.600 -0.053 0.000 1.049 168 K CA 1.468 57.700 56.287 -0.091 0.000 0.933 168 K CB -0.236 32.215 32.500 -0.081 0.000 0.717 168 K HN 0.716 nan 8.250 nan 0.000 0.442 169 I N -3.547 116.983 120.570 -0.067 0.000 3.793 169 I HA 0.265 4.436 4.170 0.001 0.000 0.315 169 I C 0.790 176.856 176.117 -0.084 0.000 1.275 169 I CA 0.381 61.657 61.300 -0.041 0.000 1.214 169 I CB 0.164 38.142 38.000 -0.037 0.000 1.018 169 I HN 0.194 nan 8.210 nan 0.000 0.439 170 G N 1.437 110.179 108.800 -0.096 0.000 2.148 170 G HA2 -0.268 3.692 3.960 0.001 0.000 0.254 170 G HA3 -0.268 3.692 3.960 0.001 0.000 0.254 170 G C 0.662 175.519 174.900 -0.072 0.000 0.981 170 G CA 0.427 45.469 45.100 -0.096 0.000 0.670 170 G HN 0.304 nan 8.290 nan 0.000 0.528 171 V N 0.012 119.872 119.914 -0.089 0.000 2.427 171 V HA 0.136 4.256 4.120 0.001 0.000 0.248 171 V C 1.700 177.756 176.094 -0.062 0.000 1.051 171 V CA 1.874 64.128 62.300 -0.077 0.000 1.048 171 V CB -0.188 31.565 31.823 -0.116 0.000 0.666 171 V HN 0.435 nan 8.190 nan 0.000 0.456 172 L N 0.433 121.607 121.223 -0.081 0.000 2.322 172 L HA 0.547 4.888 4.340 0.001 0.000 0.279 172 L C 0.125 176.971 176.870 -0.039 0.000 1.036 172 L CA -0.433 54.372 54.840 -0.057 0.000 0.807 172 L CB 1.341 43.358 42.059 -0.071 0.000 1.226 172 L HN 0.116 nan 8.230 nan 0.000 0.433 173 R N 1.192 121.679 120.500 -0.022 0.000 2.930 173 R HA 0.388 4.728 4.340 0.001 0.000 0.257 173 R C 0.814 177.104 176.300 -0.018 0.000 1.107 173 R CA -0.815 55.278 56.100 -0.011 0.000 0.999 173 R CB 1.292 31.596 30.300 0.006 0.000 1.209 173 R HN 0.313 nan 8.270 nan 0.000 0.486 174 V N 1.019 120.925 119.914 -0.014 0.000 2.392 174 V HA -0.236 3.884 4.120 0.001 0.000 0.249 174 V C 1.196 177.265 176.094 -0.043 0.000 1.059 174 V CA 2.002 64.284 62.300 -0.031 0.000 1.051 174 V CB -0.442 31.367 31.823 -0.022 0.000 0.658 174 V HN 0.586 nan 8.190 nan 0.000 0.455 175 D N -0.083 120.305 120.400 -0.020 0.000 2.310 175 D HA -0.104 4.536 4.640 0.001 0.000 0.212 175 D C 1.610 177.901 176.300 -0.017 0.000 0.965 175 D CA 0.842 54.836 54.000 -0.009 0.000 0.879 175 D CB -0.244 40.564 40.800 0.014 0.000 0.921 175 D HN 0.459 nan 8.370 nan 0.000 0.510 176 D N 0.230 120.609 120.400 -0.036 0.000 2.349 176 D HA -0.066 4.575 4.640 0.001 0.000 0.215 176 D C 2.115 178.334 176.300 -0.135 0.000 1.016 176 D CA 0.104 54.074 54.000 -0.051 0.000 0.870 176 D CB 0.080 40.858 40.800 -0.036 0.000 0.917 176 D HN 0.505 nan 8.370 nan 0.000 0.524 177 Q N 0.598 120.292 119.800 -0.177 0.000 2.124 177 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 177 Q C 2.063 177.791 176.000 -0.452 0.000 0.977 177 Q CA 1.062 56.688 55.803 -0.296 0.000 0.850 177 Q CB -0.368 28.197 28.738 -0.289 0.000 0.901 177 Q HN 0.244 nan 8.270 nan 0.000 0.429 178 I N 1.754 122.047 120.570 -0.462 0.000 2.202 178 I HA -0.229 3.941 4.170 0.001 0.000 0.242 178 I C 2.670 178.269 176.117 -0.863 0.000 1.091 178 I CA 1.050 61.888 61.300 -0.771 0.000 1.368 178 I CB -0.503 37.096 38.000 -0.669 0.000 1.058 178 I HN 0.347 nan 8.210 nan 0.000 0.410 179 A N 0.993 123.451 122.820 -0.603 0.000 1.978 179 A HA -0.184 4.137 4.320 0.001 0.000 0.220 179 A C 2.305 179.757 177.584 -0.219 0.000 1.170 179 A CA 1.487 53.275 52.037 -0.416 0.000 0.636 179 A CB -0.893 18.101 19.000 -0.010 0.000 0.810 179 A HN 0.410 nan 8.150 nan 0.000 0.448 180 I N -0.604 119.825 120.570 -0.235 0.000 2.208 180 I HA -0.248 3.922 4.170 0.001 0.000 0.245 180 I C 2.256 178.290 176.117 -0.138 0.000 1.097 180 I CA 1.389 62.598 61.300 -0.151 0.000 1.363 180 I CB -0.240 37.631 38.000 -0.214 0.000 1.051 180 I HN 0.195 nan 8.210 nan 0.000 0.413 181 V N -0.152 119.551 119.914 -0.352 0.000 2.331 181 V HA -0.143 3.977 4.120 0.001 0.000 0.242 181 V C 2.114 178.306 176.094 0.164 0.000 1.034 181 V CA 1.373 63.522 62.300 -0.252 0.000 1.027 181 V CB -0.549 30.901 31.823 -0.623 0.000 0.667 181 V HN 0.204 nan 8.190 nan 0.000 0.457 182 F N 0.636 120.453 119.950 -0.222 0.000 2.367 182 F HA 0.082 4.610 4.527 0.001 0.000 0.298 182 F C 2.190 177.998 175.800 0.015 0.000 1.094 182 F CA 1.245 59.164 58.000 -0.134 0.000 1.409 182 F CB -0.493 38.314 39.000 -0.321 0.000 1.064 182 F HN 0.184 nan 8.300 nan 0.000 0.528 183 K N -0.392 120.127 120.400 0.198 0.000 2.266 183 K HA 0.096 4.417 4.320 0.001 0.000 0.209 183 K C 1.926 178.652 176.600 0.209 0.000 1.065 183 K CA 0.552 56.980 56.287 0.234 0.000 0.946 183 K CB 0.041 32.708 32.500 0.279 0.000 1.069 183 K HN -0.093 nan 8.250 nan 0.000 0.472 184 V N 1.097 121.140 119.914 0.214 0.000 2.273 184 V HA -0.149 3.972 4.120 0.001 0.000 0.242 184 V C 2.041 178.378 176.094 0.404 0.000 1.035 184 V CA 1.675 64.147 62.300 0.288 0.000 1.013 184 V CB -0.515 31.475 31.823 0.278 0.000 0.652 184 V HN 0.280 nan 8.190 nan 0.000 0.452 185 F N 1.342 121.476 119.950 0.306 0.000 2.171 185 F HA -0.174 4.353 4.527 0.001 0.000 0.300 185 F C 2.406 178.406 175.800 0.334 0.000 1.090 185 F CA 1.979 60.229 58.000 0.417 0.000 1.293 185 F CB -0.435 38.810 39.000 0.409 0.000 1.013 185 F HN 0.157 nan 8.300 nan 0.000 0.486 186 N N 0.093 118.986 118.700 0.322 0.000 2.104 186 N HA -0.282 4.458 4.740 0.001 0.000 0.190 186 N C 2.144 177.679 175.510 0.041 0.000 1.024 186 N CA 1.278 54.427 53.050 0.166 0.000 0.853 186 N CB -0.152 38.438 38.487 0.172 0.000 1.008 186 N HN 0.162 nan 8.380 nan 0.000 0.424 187 R N 0.290 120.837 120.500 0.079 0.000 2.075 187 R HA -0.156 4.185 4.340 0.001 0.000 0.232 187 R C 2.216 178.478 176.300 -0.062 0.000 1.126 187 R CA 1.422 57.533 56.100 0.019 0.000 0.963 187 R CB -1.218 29.125 30.300 0.072 0.000 0.858 187 R HN 0.396 nan 8.270 nan 0.000 0.435 188 Y N 0.669 120.839 120.300 -0.218 0.000 2.114 188 Y HA -0.236 4.314 4.550 0.001 0.000 0.282 188 Y C 1.641 177.253 175.900 -0.479 0.000 1.165 188 Y CA 2.122 59.952 58.100 -0.451 0.000 1.148 188 Y CB -0.341 37.649 38.460 -0.784 0.000 0.972 188 Y HN 0.087 nan 8.280 nan 0.000 0.504 189 L N 0.080 120.995 121.223 -0.512 0.000 2.083 189 L HA -0.217 4.123 4.340 0.001 0.000 0.209 189 L C 2.409 178.962 176.870 -0.527 0.000 1.083 189 L CA 1.805 56.298 54.840 -0.578 0.000 0.752 189 L CB -0.631 41.208 42.059 -0.366 0.000 0.899 189 L HN 0.285 nan 8.230 nan 0.000 0.433 190 E N -0.256 119.726 120.200 -0.363 0.000 2.085 190 E HA -0.196 4.154 4.350 0.001 0.000 0.194 190 E C 2.263 178.640 176.600 -0.371 0.000 0.994 190 E CA 1.469 57.678 56.400 -0.318 0.000 0.801 190 E CB -0.114 29.473 29.700 -0.188 0.000 0.743 190 E HN 0.290 nan 8.360 nan 0.000 0.453 191 V N 1.135 120.823 119.914 -0.378 0.000 2.358 191 V HA -0.257 3.864 4.120 0.001 0.000 0.246 191 V C 2.261 178.049 176.094 -0.510 0.000 1.047 191 V CA 1.279 63.358 62.300 -0.368 0.000 1.035 191 V CB -0.354 31.305 31.823 -0.272 0.000 0.658 191 V HN 0.313 nan 8.190 nan 0.000 0.452 192 M N -0.188 118.985 119.600 -0.712 0.000 2.117 192 M HA -0.127 4.354 4.480 0.001 0.000 0.262 192 M C 2.318 178.149 176.300 -0.782 0.000 1.065 192 M CA 1.667 56.467 55.300 -0.833 0.000 1.114 192 M CB -1.296 30.640 32.600 -1.106 0.000 1.361 192 M HN 0.289 nan 8.290 nan 0.000 0.408 193 R N 0.053 120.089 120.500 -0.774 0.000 2.091 193 R HA -0.169 4.171 4.340 0.001 0.000 0.238 193 R C 2.328 178.361 176.300 -0.445 0.000 1.136 193 R CA 1.556 57.172 56.100 -0.806 0.000 0.959 193 R CB -0.396 29.273 30.300 -1.051 0.000 0.856 193 R HN 0.369 nan 8.270 nan 0.000 0.437 194 K N 1.053 121.208 120.400 -0.408 0.000 2.057 194 K HA -0.127 4.193 4.320 0.001 0.000 0.207 194 K C 2.072 178.433 176.600 -0.399 0.000 1.049 194 K CA 1.167 57.256 56.287 -0.330 0.000 0.931 194 K CB -0.061 32.259 32.500 -0.300 0.000 0.714 194 K HN 0.095 nan 8.250 nan 0.000 0.440 195 L N 0.727 121.677 121.223 -0.455 0.000 2.012 195 L HA -0.253 4.087 4.340 0.001 0.000 0.210 195 L C 2.651 179.331 176.870 -0.317 0.000 1.073 195 L CA 1.552 56.150 54.840 -0.404 0.000 0.748 195 L CB -0.449 41.378 42.059 -0.387 0.000 0.891 195 L HN 0.320 nan 8.230 nan 0.000 0.431 196 Q N -0.165 119.380 119.800 -0.424 0.000 2.061 196 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 196 Q C 2.255 178.163 176.000 -0.155 0.000 0.984 196 Q CA 1.708 57.269 55.803 -0.403 0.000 0.846 196 Q CB -0.034 28.281 28.738 -0.706 0.000 0.902 196 Q HN 0.428 nan 8.270 nan 0.000 0.421 197 K N -0.453 119.877 120.400 -0.117 0.000 2.007 197 K HA -0.034 4.286 4.320 0.001 0.000 0.206 197 K C 2.278 178.795 176.600 -0.139 0.000 1.047 197 K CA 1.524 57.773 56.287 -0.063 0.000 0.937 197 K CB -0.090 32.401 32.500 -0.016 0.000 0.718 197 K HN 0.101 nan 8.250 nan 0.000 0.438 198 T N 0.378 114.768 114.554 -0.274 0.000 2.720 198 T HA -0.142 4.209 4.350 0.001 0.000 0.268 198 T C 1.039 175.527 174.700 -0.354 0.000 1.037 198 T CA 1.406 63.259 62.100 -0.413 0.000 1.144 198 T CB -0.185 68.267 68.868 -0.694 0.000 0.864 198 T HN 0.180 nan 8.240 nan 0.000 0.444 199 Y N 0.302 120.561 120.300 -0.068 0.000 2.524 199 Y HA 0.460 5.011 4.550 0.001 0.000 0.266 199 Y C 0.623 176.505 175.900 -0.031 0.000 1.180 199 Y CA -1.082 57.004 58.100 -0.024 0.000 1.244 199 Y CB -0.140 38.337 38.460 0.028 0.000 1.125 199 Y HN -0.055 nan 8.280 nan 0.000 0.524 200 R N -0.438 120.100 120.500 0.064 0.000 3.322 200 R HA -0.218 4.123 4.340 0.001 0.000 0.253 200 R C -0.572 175.781 176.300 0.089 0.000 0.987 200 R CA 0.464 56.602 56.100 0.065 0.000 0.666 200 R CB -2.420 27.917 30.300 0.062 0.000 1.072 200 R HN 0.378 nan 8.270 nan 0.000 0.447 201 M N 0.389 120.018 119.600 0.049 0.000 2.248 201 M HA 0.069 4.550 4.480 0.001 0.000 0.337 201 M C 0.780 177.214 176.300 0.222 0.000 1.121 201 M CA 0.786 56.107 55.300 0.036 0.000 1.155 201 M CB 0.519 33.041 32.600 -0.131 0.000 1.514 201 M HN 0.108 nan 8.290 nan 0.000 0.452 202 E N 2.651 122.963 120.200 0.187 0.000 2.313 202 E HA 0.293 4.643 4.350 0.001 0.000 0.272 202 E C -2.318 174.461 176.600 0.298 0.000 1.038 202 E CA -1.914 54.607 56.400 0.202 0.000 0.863 202 E CB 0.565 30.318 29.700 0.088 0.000 1.060 202 E HN 0.294 nan 8.360 nan 0.000 0.402 203 P HA -0.021 nan 4.420 nan 0.000 0.267 203 P C -0.815 176.530 177.300 0.075 0.000 1.205 203 P CA 0.190 63.290 63.100 0.001 0.000 0.765 203 P CB 0.674 32.226 31.700 -0.246 0.000 0.828 212 L N 0.421 121.630 121.223 -0.022 0.000 1.994 212 L HA 0.279 4.620 4.340 0.001 0.000 0.208 212 L C 0.722 177.446 176.870 -0.243 0.000 1.071 212 L CA 2.718 57.432 54.840 -0.211 0.000 0.745 212 L CB -0.135 41.626 42.059 -0.496 0.000 0.892 212 L HN 0.757 nan 8.230 nan 0.000 0.431 213 D N -3.728 116.592 120.400 -0.134 0.000 2.602 213 D HA 0.164 4.805 4.640 0.001 0.000 0.236 213 D C 0.189 176.484 176.300 -0.010 0.000 1.209 213 D CA -0.452 53.528 54.000 -0.033 0.000 0.831 213 D CB 1.197 42.076 40.800 0.131 0.000 1.478 213 D HN -0.101 nan 8.370 nan 0.000 0.438 214 D N 0.896 121.231 120.400 -0.108 0.000 2.178 214 D HA -0.035 4.606 4.640 0.001 0.000 0.201 214 D C 0.837 176.907 176.300 -0.382 0.000 0.980 214 D CA 1.279 55.041 54.000 -0.397 0.000 0.842 214 D CB 0.127 40.439 40.800 -0.813 0.000 0.948 214 D HN 0.365 nan 8.370 nan 0.000 0.472 215 F N -0.765 119.336 119.950 0.252 0.000 2.658 215 F HA 0.234 4.762 4.527 0.001 0.000 0.293 215 F C 0.963 177.036 175.800 0.455 0.000 0.986 215 F CA -0.213 58.005 58.000 0.364 0.000 1.182 215 F CB 0.281 39.419 39.000 0.231 0.000 0.965 215 F HN -0.315 nan 8.300 nan 0.000 0.659 216 Q N -0.814 119.327 119.800 0.567 0.000 2.378 216 Q HA 0.415 4.755 4.340 0.001 0.000 0.276 216 Q C -0.269 176.067 176.000 0.560 0.000 1.083 216 Q CA -0.396 55.733 55.803 0.543 0.000 0.856 216 Q CB 2.407 31.372 28.738 0.378 0.000 1.383 216 Q HN 0.262 nan 8.270 nan 0.000 0.458 217 F N -0.920 119.265 119.950 0.391 0.000 2.072 217 F HA 0.156 4.684 4.527 0.001 0.000 0.284 217 F C 1.504 177.336 175.800 0.054 0.000 0.941 217 F CA 0.070 58.254 58.000 0.307 0.000 1.151 217 F CB 0.271 39.433 39.000 0.270 0.000 1.308 217 F HN 0.372 nan 8.300 nan 0.000 0.677 218 L N 2.296 123.576 121.223 0.096 0.000 2.051 218 L HA -0.196 4.144 4.340 0.001 0.000 0.214 218 L C -0.897 175.723 176.870 -0.417 0.000 1.076 218 L CA 1.717 56.250 54.840 -0.513 0.000 0.758 218 L CB -1.898 39.602 42.059 -0.931 0.000 0.890 218 L HN 0.161 nan 8.230 nan 0.000 0.433 219 P HA -0.178 nan 4.420 nan 0.000 0.222 219 P C 1.438 178.634 177.300 -0.174 0.000 1.147 219 P CA 1.484 64.579 63.100 -0.009 0.000 0.790 219 P CB -0.078 31.614 31.700 -0.014 0.000 0.780 220 F N -0.406 119.465 119.950 -0.132 0.000 2.259 220 F HA -0.027 4.501 4.527 0.001 0.000 0.298 220 F C 2.537 178.408 175.800 0.119 0.000 1.088 220 F CA 0.831 58.718 58.000 -0.188 0.000 1.358 220 F CB -1.123 37.614 39.000 -0.439 0.000 1.040 220 F HN -0.208 nan 8.300 nan 0.000 0.505 221 I N -1.216 119.437 120.570 0.139 0.000 2.110 221 I HA -0.271 3.900 4.170 0.001 0.000 0.236 221 I C 2.181 178.389 176.117 0.152 0.000 1.068 221 I CA 1.075 62.416 61.300 0.068 0.000 1.333 221 I CB -0.531 37.337 38.000 -0.221 0.000 1.054 221 I HN 0.143 nan 8.210 nan 0.000 0.402 222 W N 1.218 122.555 121.300 0.061 0.000 2.374 222 W HA -0.025 4.635 4.660 0.001 0.000 0.288 222 W C 2.553 179.140 176.519 0.113 0.000 1.218 222 W CA 1.166 58.532 57.345 0.036 0.000 1.245 222 W CB -1.748 27.691 29.460 -0.035 0.000 1.126 222 W HN 0.190 nan 8.180 nan 0.000 0.545 223 G N 0.502 109.517 108.800 0.359 0.000 2.402 223 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 223 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 223 G C 1.685 176.695 174.900 0.184 0.000 1.162 223 G CA 1.809 47.090 45.100 0.300 0.000 0.777 223 G HN 0.301 nan 8.290 nan 0.000 0.539 224 S N 0.337 116.221 115.700 0.306 0.000 2.402 224 S HA -0.092 4.379 4.470 0.001 0.000 0.229 224 S C 2.369 177.010 174.600 0.068 0.000 1.021 224 S CA 1.608 59.878 58.200 0.117 0.000 0.974 224 S CB -0.441 63.001 63.200 0.403 0.000 0.800 224 S HN 0.278 nan 8.310 nan 0.000 0.484 225 S N 1.668 117.459 115.700 0.153 0.000 2.368 225 S HA -0.180 4.291 4.470 0.001 0.000 0.225 225 S C 2.143 176.785 174.600 0.070 0.000 1.030 225 S CA 1.365 59.638 58.200 0.122 0.000 0.999 225 S CB -0.607 62.688 63.200 0.157 0.000 0.844 225 S HN 0.683 nan 8.310 nan 0.000 0.459 226 Q N -0.109 119.750 119.800 0.099 0.000 2.152 226 Q HA -0.099 4.242 4.340 0.001 0.000 0.206 226 Q C 1.808 177.820 176.000 0.019 0.000 0.985 226 Q CA 1.448 57.332 55.803 0.136 0.000 0.863 226 Q CB -0.250 28.640 28.738 0.253 0.000 0.904 226 Q HN 0.519 nan 8.270 nan 0.000 0.422 227 L N 0.242 121.288 121.223 -0.295 0.000 2.592 227 L HA 0.156 4.496 4.340 0.001 0.000 0.227 227 L C 0.507 177.233 176.870 -0.240 0.000 1.127 227 L CA -0.397 54.058 54.840 -0.642 0.000 0.884 227 L CB 0.285 41.229 42.059 -1.859 0.000 1.065 227 L HN 0.133 nan 8.230 nan 0.000 0.457 228 I N 1.286 121.843 120.570 -0.020 0.000 2.752 228 I HA -0.148 4.022 4.170 0.001 0.000 0.289 228 I C 0.466 176.643 176.117 0.101 0.000 1.197 228 I CA 0.478 61.847 61.300 0.115 0.000 1.432 228 I CB 0.201 38.260 38.000 0.099 0.000 1.359 228 I HN 0.302 nan 8.210 nan 0.000 0.571 229 D N 2.660 123.140 120.400 0.134 0.000 3.012 229 D HA -0.262 4.379 4.640 0.001 0.000 0.222 229 D C 0.283 176.621 176.300 0.062 0.000 1.167 229 D CA 0.868 54.918 54.000 0.084 0.000 0.854 229 D CB -1.587 39.234 40.800 0.036 0.000 1.107 229 D HN 0.677 nan 8.370 nan 0.000 0.421 230 H N 0.620 119.712 119.070 0.036 0.000 3.001 230 H HA 0.104 4.660 4.556 0.001 0.000 0.334 230 H C -0.937 174.368 175.328 -0.039 0.000 1.034 230 H CA -0.219 55.824 56.048 -0.008 0.000 1.420 230 H CB 1.019 30.754 29.762 -0.046 0.000 1.405 230 H HN -0.086 nan 8.280 nan 0.000 0.593 231 P HA -0.102 nan 4.420 nan 0.000 0.225 231 P C -0.094 176.969 177.300 -0.394 0.000 1.156 231 P CA 1.293 64.090 63.100 -0.506 0.000 0.787 231 P CB 0.443 31.591 31.700 -0.920 0.000 0.802 232 Y N -1.316 119.170 120.300 0.309 0.000 2.652 232 Y HA 0.303 4.854 4.550 0.001 0.000 0.274 232 Y C 1.338 177.373 175.900 0.224 0.000 1.148 232 Y CA -0.461 57.791 58.100 0.253 0.000 1.219 232 Y CB -0.215 38.360 38.460 0.192 0.000 1.337 232 Y HN -0.275 nan 8.280 nan 0.000 0.490 233 L N 2.121 123.606 121.223 0.437 0.000 2.265 233 L HA 0.335 4.675 4.340 0.001 0.000 0.288 233 L C -0.349 176.843 176.870 0.536 0.000 1.058 233 L CA -0.040 54.919 54.840 0.198 0.000 0.809 233 L CB 1.124 43.003 42.059 -0.301 0.000 1.179 233 L HN 0.133 nan 8.230 nan 0.000 0.429 234 E N 4.026 124.609 120.200 0.638 0.000 2.299 234 E HA 0.315 4.666 4.350 0.001 0.000 0.260 234 E C -1.882 174.563 176.600 -0.259 0.000 0.944 234 E CA -1.770 54.709 56.400 0.132 0.000 0.815 234 E CB 1.421 31.097 29.700 -0.039 0.000 1.252 234 E HN 0.261 nan 8.360 nan 0.000 0.418 235 P HA -0.236 nan 4.420 nan 0.000 0.216 235 P C 1.063 177.943 177.300 -0.701 0.000 1.150 235 P CA 1.489 63.919 63.100 -1.118 0.000 0.837 235 P CB 0.027 31.110 31.700 -1.028 0.000 0.786 236 R N -1.006 119.111 120.500 -0.638 0.000 2.159 236 R HA -0.174 4.167 4.340 0.001 0.000 0.237 236 R C 1.697 177.660 176.300 -0.561 0.000 1.131 236 R CA 1.419 57.125 56.100 -0.658 0.000 0.982 236 R CB -1.495 28.452 30.300 -0.588 0.000 0.868 236 R HN 0.326 nan 8.270 nan 0.000 0.453 237 H N 0.786 119.739 119.070 -0.195 0.000 2.524 237 H HA -0.075 4.481 4.556 0.001 0.000 0.282 237 H C 1.713 177.056 175.328 0.026 0.000 1.016 237 H CA 1.349 57.366 56.048 -0.053 0.000 1.270 237 H CB -0.185 29.606 29.762 0.048 0.000 1.394 237 H HN 0.476 nan 8.280 nan 0.000 0.568 238 F N 1.148 121.153 119.950 0.091 0.000 2.502 238 F HA -0.008 4.520 4.527 0.001 0.000 0.298 238 F C 1.741 177.522 175.800 -0.031 0.000 1.111 238 F CA 0.372 58.456 58.000 0.139 0.000 1.445 238 F CB -0.833 38.364 39.000 0.327 0.000 1.081 238 F HN -0.064 nan 8.300 nan 0.000 0.558 239 V N -2.024 117.720 119.914 -0.283 0.000 3.514 239 V HA 0.184 4.305 4.120 0.001 0.000 0.301 239 V C -0.060 175.974 176.094 -0.100 0.000 1.346 239 V CA 0.067 62.174 62.300 -0.323 0.000 1.156 239 V CB -0.926 30.666 31.823 -0.384 0.000 1.029 239 V HN 0.244 nan 8.190 nan 0.000 0.428 240 D N 0.992 121.385 120.400 -0.012 0.000 2.373 240 D HA 0.217 4.858 4.640 0.001 0.000 0.227 240 D C 1.054 177.402 176.300 0.081 0.000 1.091 240 D CA -0.137 53.894 54.000 0.052 0.000 0.840 240 D CB 1.599 42.454 40.800 0.093 0.000 1.060 240 D HN 0.394 nan 8.370 nan 0.000 0.502 241 E N 2.400 122.644 120.200 0.074 0.000 2.160 241 E HA -0.177 4.173 4.350 0.001 0.000 0.195 241 E C 1.310 177.963 176.600 0.088 0.000 0.991 241 E CA 0.973 57.424 56.400 0.086 0.000 0.810 241 E CB 0.388 30.137 29.700 0.081 0.000 0.742 241 E HN 0.497 nan 8.360 nan 0.000 0.466 242 K N 0.328 120.775 120.400 0.079 0.000 2.103 242 K HA -0.056 4.264 4.320 0.001 0.000 0.204 242 K C 2.195 178.846 176.600 0.084 0.000 1.052 242 K CA 0.927 57.258 56.287 0.073 0.000 0.945 242 K CB -0.051 32.483 32.500 0.057 0.000 0.722 242 K HN 0.027 nan 8.250 nan 0.000 0.443 243 A N 1.131 124.007 122.820 0.093 0.000 1.898 243 A HA -0.106 4.214 4.320 0.001 0.000 0.216 243 A C 2.367 180.033 177.584 0.137 0.000 1.181 243 A CA 1.249 53.341 52.037 0.092 0.000 0.620 243 A CB -0.605 18.458 19.000 0.105 0.000 0.819 243 A HN 0.050 nan 8.150 nan 0.000 0.442 244 V N 0.983 120.996 119.914 0.164 0.000 2.295 244 V HA -0.260 3.861 4.120 0.001 0.000 0.246 244 V C 2.281 178.507 176.094 0.220 0.000 1.049 244 V CA 2.192 64.613 62.300 0.202 0.000 1.024 244 V CB -0.969 30.968 31.823 0.190 0.000 0.648 244 V HN 0.541 nan 8.190 nan 0.000 0.447 245 N N 0.165 118.965 118.700 0.167 0.000 2.223 245 N HA -0.154 4.587 4.740 0.001 0.000 0.185 245 N C 1.779 177.449 175.510 0.266 0.000 1.016 245 N CA 1.278 54.444 53.050 0.192 0.000 0.863 245 N CB -0.201 38.350 38.487 0.106 0.000 0.983 245 N HN 0.624 nan 8.380 nan 0.000 0.429 246 E N -0.463 119.840 120.200 0.171 0.000 2.442 246 E HA 0.137 4.488 4.350 0.001 0.000 0.195 246 E C 0.507 177.162 176.600 0.093 0.000 1.030 246 E CA 0.320 56.785 56.400 0.110 0.000 0.869 246 E CB 0.251 29.990 29.700 0.066 0.000 0.857 246 E HN 0.328 nan 8.360 nan 0.000 0.505 247 N N -0.376 118.410 118.700 0.142 0.000 2.118 247 N HA -0.003 4.738 4.740 0.001 0.000 0.226 247 N C 0.974 176.560 175.510 0.128 0.000 1.305 247 N CA 0.174 53.303 53.050 0.132 0.000 0.890 247 N CB 0.467 39.070 38.487 0.193 0.000 1.118 247 N HN 0.349 nan 8.380 nan 0.000 0.511 248 H N 0.963 120.093 119.070 0.100 0.000 2.421 248 H HA 0.100 4.657 4.556 0.001 0.000 0.298 248 H C 1.537 176.879 175.328 0.023 0.000 1.087 248 H CA 1.275 57.377 56.048 0.090 0.000 1.330 248 H CB 0.010 29.822 29.762 0.084 0.000 1.388 248 H HN -0.037 nan 8.280 nan 0.000 0.526 249 K N 0.107 120.150 120.400 -0.596 0.000 2.280 249 K HA -0.103 4.217 4.320 0.001 0.000 0.202 249 K C 0.910 177.336 176.600 -0.290 0.000 1.047 249 K CA 1.278 57.319 56.287 -0.410 0.000 0.942 249 K CB 0.168 32.422 32.500 -0.409 0.000 0.739 249 K HN 0.460 nan 8.250 nan 0.000 0.457 250 D N -0.903 119.294 120.400 -0.338 0.000 2.327 250 D HA -0.008 4.632 4.640 0.001 0.000 0.205 250 D C -0.402 175.396 176.300 -0.836 0.000 0.989 250 D CA 0.825 54.452 54.000 -0.621 0.000 0.873 250 D CB 0.397 40.702 40.800 -0.824 0.000 0.955 250 D HN 0.078 nan 8.370 nan 0.000 0.515 251 Y N 0.298 120.529 120.300 -0.116 0.000 2.322 251 Y HA 0.218 4.769 4.550 0.001 0.000 0.324 251 Y C 1.050 176.932 175.900 -0.031 0.000 1.027 251 Y CA -0.658 57.379 58.100 -0.104 0.000 1.179 251 Y CB 1.412 39.802 38.460 -0.116 0.000 1.136 251 Y HN -0.309 nan 8.280 nan 0.000 0.449 252 M N 2.301 121.959 119.600 0.096 0.000 2.106 252 M HA -0.235 4.246 4.480 0.001 0.000 0.259 252 M C 1.413 177.758 176.300 0.076 0.000 1.068 252 M CA 2.177 57.528 55.300 0.085 0.000 1.100 252 M CB -0.127 32.552 32.600 0.132 0.000 1.351 252 M HN 0.805 nan 8.290 nan 0.000 0.404 253 F N 0.748 120.681 119.950 -0.029 0.000 2.102 253 F HA -0.216 4.312 4.527 0.001 0.000 0.298 253 F C 1.730 177.522 175.800 -0.013 0.000 1.105 253 F CA 1.686 59.638 58.000 -0.080 0.000 1.239 253 F CB -0.073 38.875 39.000 -0.086 0.000 0.991 253 F HN 0.101 nan 8.300 nan 0.000 0.474 254 L N -0.234 121.202 121.223 0.355 0.000 2.141 254 L HA -0.175 4.165 4.340 0.001 0.000 0.209 254 L C 2.274 179.284 176.870 0.234 0.000 1.094 254 L CA 1.396 56.431 54.840 0.325 0.000 0.763 254 L CB -0.768 41.476 42.059 0.309 0.000 0.908 254 L HN 0.141 nan 8.230 nan 0.000 0.437 255 E N 0.060 120.368 120.200 0.180 0.000 2.110 255 E HA -0.185 4.165 4.350 0.001 0.000 0.193 255 E C 2.240 178.884 176.600 0.072 0.000 0.988 255 E CA 1.416 57.895 56.400 0.132 0.000 0.804 255 E CB -0.198 29.567 29.700 0.109 0.000 0.745 255 E HN 0.426 nan 8.360 nan 0.000 0.458 256 C N 0.358 119.642 119.300 -0.027 0.000 2.440 256 C HA -0.056 4.405 4.460 0.001 0.000 0.278 256 C C 2.404 177.501 174.990 0.179 0.000 1.295 256 C CA 0.233 59.213 59.018 -0.064 0.000 1.738 256 C CB -0.833 26.556 27.740 -0.585 0.000 1.987 256 C HN 0.467 nan 8.230 nan 0.000 0.492 257 I N 0.587 121.281 120.570 0.208 0.000 2.252 257 I HA -0.127 4.044 4.170 0.001 0.000 0.245 257 I C 2.451 178.747 176.117 0.298 0.000 1.102 257 I CA 1.333 62.840 61.300 0.345 0.000 1.385 257 I CB -1.492 36.727 38.000 0.365 0.000 1.064 257 I HN 0.264 nan 8.210 nan 0.000 0.414 258 L N 0.852 122.198 121.223 0.205 0.000 2.043 258 L HA -0.259 4.082 4.340 0.001 0.000 0.212 258 L C 2.457 179.419 176.870 0.152 0.000 1.075 258 L CA 1.838 56.754 54.840 0.126 0.000 0.752 258 L CB -1.127 40.928 42.059 -0.006 0.000 0.891 258 L HN 0.148 nan 8.230 nan 0.000 0.432 259 F N -0.039 119.932 119.950 0.034 0.000 2.095 259 F HA -0.228 4.300 4.527 0.001 0.000 0.298 259 F C 2.257 178.094 175.800 0.060 0.000 1.104 259 F CA 1.850 59.863 58.000 0.022 0.000 1.232 259 F CB -0.338 38.663 39.000 0.001 0.000 0.987 259 F HN 0.100 nan 8.300 nan 0.000 0.475 260 I N 0.067 120.705 120.570 0.113 0.000 2.163 260 I HA -0.356 3.814 4.170 0.001 0.000 0.243 260 I C 2.481 178.562 176.117 -0.059 0.000 1.085 260 I CA 1.984 63.290 61.300 0.010 0.000 1.347 260 I CB -1.072 37.081 38.000 0.255 0.000 1.044 260 I HN 0.310 nan 8.210 nan 0.000 0.408 261 T N -2.088 112.537 114.554 0.119 0.000 2.915 261 T HA -0.126 4.224 4.350 0.001 0.000 0.269 261 T C 1.591 176.276 174.700 -0.024 0.000 1.071 261 T CA 1.022 63.196 62.100 0.124 0.000 1.132 261 T CB -0.367 68.640 68.868 0.231 0.000 0.878 261 T HN 0.409 nan 8.240 nan 0.000 0.479 262 E N 0.441 120.590 120.200 -0.084 0.000 2.106 262 E HA -0.012 4.339 4.350 0.001 0.000 0.192 262 E C 2.023 178.488 176.600 -0.226 0.000 0.984 262 E CA 0.976 57.295 56.400 -0.135 0.000 0.806 262 E CB -0.102 29.520 29.700 -0.129 0.000 0.750 262 E HN 0.411 nan 8.360 nan 0.000 0.458 263 M N 0.285 119.667 119.600 -0.365 0.000 2.476 263 M HA 0.093 4.573 4.480 0.001 0.000 0.262 263 M C 0.487 176.608 176.300 -0.298 0.000 1.111 263 M CA 0.871 55.940 55.300 -0.385 0.000 1.127 263 M CB 0.045 32.297 32.600 -0.580 0.000 1.376 263 M HN -0.163 nan 8.290 nan 0.000 0.465 264 K N 0.123 120.312 120.400 -0.352 0.000 2.267 264 K HA 0.448 4.768 4.320 0.001 0.000 0.246 264 K C -0.576 175.848 176.600 -0.293 0.000 0.954 264 K CA -0.333 55.686 56.287 -0.447 0.000 0.824 264 K CB 1.967 33.885 32.500 -0.969 0.000 1.167 264 K HN -0.125 nan 8.250 nan 0.000 0.431 265 T N 0.837 115.288 114.554 -0.171 0.000 2.824 265 T HA 0.592 4.943 4.350 0.001 0.000 0.280 265 T C 0.045 174.796 174.700 0.084 0.000 0.995 265 T CA 0.002 62.083 62.100 -0.033 0.000 1.009 265 T CB 1.464 70.310 68.868 -0.038 0.000 0.955 265 T HN 0.889 nan 8.240 nan 0.000 0.452 266 G N 3.982 112.840 108.800 0.096 0.000 2.698 266 G HA2 -0.086 3.875 3.960 0.001 0.000 0.225 266 G HA3 -0.086 3.875 3.960 0.001 0.000 0.225 266 G C -2.945 172.021 174.900 0.110 0.000 1.345 266 G CA -1.350 43.801 45.100 0.084 0.000 0.871 266 G HN 0.683 nan 8.290 nan 0.000 0.540 267 P HA 0.276 nan 4.420 nan 0.000 0.265 267 P C 0.746 177.815 177.300 -0.385 0.000 1.193 267 P CA -0.190 62.831 63.100 -0.131 0.000 0.765 267 P CB 0.281 31.862 31.700 -0.198 0.000 0.823 268 F N 3.479 123.137 119.950 -0.488 0.000 2.154 268 F HA -0.269 4.258 4.527 0.001 0.000 0.301 268 F C 2.209 177.607 175.800 -0.670 0.000 1.087 268 F CA 2.171 59.741 58.000 -0.716 0.000 1.274 268 F CB -0.452 38.475 39.000 -0.122 0.000 1.009 268 F HN 0.389 nan 8.300 nan 0.000 0.485 269 A N -0.395 122.023 122.820 -0.670 0.000 2.024 269 A HA -0.168 4.152 4.320 0.001 0.000 0.220 269 A C 2.000 179.189 177.584 -0.658 0.000 1.164 269 A CA 1.879 53.233 52.037 -1.138 0.000 0.643 269 A CB -0.472 17.353 19.000 -1.958 0.000 0.806 269 A HN 0.436 nan 8.150 nan 0.000 0.451 270 E N -0.530 119.351 120.200 -0.532 0.000 2.166 270 E HA -0.036 4.315 4.350 0.001 0.000 0.192 270 E C 1.687 178.140 176.600 -0.246 0.000 0.967 270 E CA 1.487 57.694 56.400 -0.323 0.000 0.840 270 E CB -0.721 28.845 29.700 -0.223 0.000 0.795 270 E HN 0.990 nan 8.360 nan 0.000 0.470 271 H N -0.844 118.072 119.070 -0.256 0.000 2.535 271 H HA 0.325 4.882 4.556 0.001 0.000 0.273 271 H C 0.260 175.397 175.328 -0.319 0.000 0.983 271 H CA 0.598 56.496 56.048 -0.250 0.000 1.238 271 H CB 0.184 29.817 29.762 -0.216 0.000 1.412 271 H HN -0.164 nan 8.280 nan 0.000 0.562 272 S N 0.121 115.568 115.700 -0.421 0.000 2.399 272 S HA 0.109 4.579 4.470 0.001 0.000 0.198 272 S C 0.438 174.902 174.600 -0.227 0.000 1.294 272 S CA -0.541 57.417 58.200 -0.403 0.000 1.237 272 S CB 0.084 62.757 63.200 -0.878 0.000 1.286 272 S HN 0.452 nan 8.310 nan 0.000 0.404 273 N N 1.972 120.608 118.700 -0.106 0.000 2.223 273 N HA -0.107 4.634 4.740 0.001 0.000 0.185 273 N C 1.928 177.545 175.510 0.177 0.000 1.016 273 N CA 1.437 54.514 53.050 0.045 0.000 0.863 273 N CB 0.122 38.609 38.487 -0.001 0.000 0.983 273 N HN 0.327 nan 8.380 nan 0.000 0.429 274 Q N 0.183 120.042 119.800 0.098 0.000 2.020 274 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 274 Q C 2.190 178.294 176.000 0.173 0.000 0.982 274 Q CA 1.037 56.903 55.803 0.105 0.000 0.838 274 Q CB -0.428 28.333 28.738 0.038 0.000 0.899 274 Q HN 0.476 nan 8.270 nan 0.000 0.423 275 L N -0.154 121.194 121.223 0.210 0.000 2.046 275 L HA -0.193 4.148 4.340 0.001 0.000 0.208 275 L C 2.359 179.618 176.870 0.648 0.000 1.077 275 L CA 1.178 56.283 54.840 0.441 0.000 0.747 275 L CB -0.604 41.767 42.059 0.521 0.000 0.896 275 L HN 0.460 nan 8.230 nan 0.000 0.432 276 W N 1.670 123.225 121.300 0.424 0.000 2.335 276 W HA -0.276 4.384 4.660 0.001 0.000 0.311 276 W C 1.980 178.551 176.519 0.088 0.000 1.213 276 W CA 2.217 59.732 57.345 0.283 0.000 1.274 276 W CB -0.410 29.172 29.460 0.204 0.000 1.148 276 W HN 0.283 nan 8.180 nan 0.000 0.498 277 N N 0.516 119.299 118.700 0.138 0.000 2.166 277 N HA -0.184 4.557 4.740 0.001 0.000 0.186 277 N C 1.824 177.288 175.510 -0.077 0.000 1.019 277 N CA 1.896 54.924 53.050 -0.036 0.000 0.856 277 N CB -0.452 38.083 38.487 0.081 0.000 0.993 277 N HN 0.102 nan 8.380 nan 0.000 0.426 278 I N 0.630 121.237 120.570 0.061 0.000 2.454 278 I HA -0.231 3.939 4.170 0.001 0.000 0.254 278 I C 2.241 178.350 176.117 -0.013 0.000 1.156 278 I CA 0.824 62.183 61.300 0.099 0.000 1.433 278 I CB -0.329 37.822 38.000 0.252 0.000 1.082 278 I HN 0.242 nan 8.210 nan 0.000 0.432 279 S N 1.048 116.614 115.700 -0.222 0.000 2.507 279 S HA -0.037 4.434 4.470 0.001 0.000 0.235 279 S C 1.954 176.201 174.600 -0.589 0.000 0.988 279 S CA 0.729 58.493 58.200 -0.727 0.000 0.944 279 S CB -0.258 62.182 63.200 -1.268 0.000 0.762 279 S HN 0.398 nan 8.310 nan 0.000 0.526 280 A N 0.874 123.426 122.820 -0.448 0.000 2.208 280 A HA 0.462 4.782 4.320 0.001 0.000 0.209 280 A C 0.837 178.259 177.584 -0.269 0.000 1.161 280 A CA -0.055 51.761 52.037 -0.367 0.000 0.782 280 A CB -0.321 18.485 19.000 -0.322 0.000 0.816 280 A HN 0.398 nan 8.150 nan 0.000 0.477 281 V N 1.175 120.946 119.914 -0.239 0.000 2.740 281 V HA 0.066 4.187 4.120 0.001 0.000 0.303 281 V C -1.228 174.727 176.094 -0.231 0.000 1.054 281 V CA -0.622 61.570 62.300 -0.181 0.000 1.106 281 V CB 1.069 32.816 31.823 -0.126 0.000 0.957 281 V HN 0.289 nan 8.190 nan 0.000 0.486 282 P HA -0.024 nan 4.420 nan 0.000 0.221 282 P C 0.196 177.384 177.300 -0.186 0.000 1.150 282 P CA 0.863 63.863 63.100 -0.166 0.000 0.800 282 P CB 0.205 31.843 31.700 -0.103 0.000 0.787 283 S N -3.491 112.099 115.700 -0.184 0.000 2.579 283 S HA 0.273 4.744 4.470 0.001 0.000 0.272 283 S C -0.070 174.437 174.600 -0.156 0.000 1.141 283 S CA -0.909 57.198 58.200 -0.154 0.000 0.843 283 S CB 0.154 63.336 63.200 -0.029 0.000 1.122 283 S HN -0.031 nan 8.310 nan 0.000 0.468 284 W N 1.105 122.390 121.300 -0.024 0.000 2.374 284 W HA -0.008 4.653 4.660 0.001 0.000 0.288 284 W C 2.911 179.432 176.519 0.003 0.000 1.218 284 W CA 1.236 58.560 57.345 -0.034 0.000 1.245 284 W CB -0.254 29.171 29.460 -0.059 0.000 1.126 284 W HN 0.817 nan 8.180 nan 0.000 0.545 285 S N 0.643 116.474 115.700 0.219 0.000 2.359 285 S HA -0.213 4.257 4.470 0.001 0.000 0.224 285 S C 2.086 176.756 174.600 0.117 0.000 1.035 285 S CA 1.506 59.793 58.200 0.146 0.000 1.018 285 S CB -0.221 63.038 63.200 0.098 0.000 0.876 285 S HN -0.002 nan 8.310 nan 0.000 0.448 286 K N 0.922 121.368 120.400 0.076 0.000 2.148 286 K HA 0.074 4.394 4.320 0.001 0.000 0.204 286 K C 2.150 178.796 176.600 0.077 0.000 1.050 286 K CA 0.863 57.183 56.287 0.055 0.000 0.942 286 K CB -1.170 31.337 32.500 0.012 0.000 0.724 286 K HN 0.363 nan 8.250 nan 0.000 0.446 287 V N 2.538 122.503 119.914 0.085 0.000 2.287 287 V HA -0.266 3.855 4.120 0.001 0.000 0.248 287 V C 2.391 178.613 176.094 0.212 0.000 1.053 287 V CA 1.884 64.269 62.300 0.142 0.000 1.027 287 V CB -0.543 31.366 31.823 0.144 0.000 0.646 287 V HN 0.466 nan 8.190 nan 0.000 0.447 288 N N -0.237 118.599 118.700 0.226 0.000 2.084 288 N HA -0.227 4.514 4.740 0.001 0.000 0.190 288 N C 1.980 177.596 175.510 0.175 0.000 1.030 288 N CA 1.848 55.029 53.050 0.219 0.000 0.849 288 N CB 0.003 38.609 38.487 0.199 0.000 1.012 288 N HN 0.611 nan 8.380 nan 0.000 0.423 289 Q N -0.304 119.581 119.800 0.142 0.000 2.084 289 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 289 Q C 2.168 178.246 176.000 0.130 0.000 0.978 289 Q CA 1.489 57.363 55.803 0.118 0.000 0.844 289 Q CB -0.317 28.476 28.738 0.091 0.000 0.898 289 Q HN 0.436 nan 8.270 nan 0.000 0.426 290 G N 0.780 109.660 108.800 0.134 0.000 2.418 290 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 290 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 290 G C 1.383 176.402 174.900 0.197 0.000 1.158 290 G CA 0.432 45.618 45.100 0.143 0.000 0.771 290 G HN 0.169 nan 8.290 nan 0.000 0.545 291 L N -0.001 121.365 121.223 0.237 0.000 2.141 291 L HA 0.035 4.375 4.340 0.001 0.000 0.209 291 L C 2.796 179.882 176.870 0.360 0.000 1.094 291 L CA 0.448 55.497 54.840 0.348 0.000 0.763 291 L CB -0.250 42.015 42.059 0.344 0.000 0.908 291 L HN 0.215 nan 8.230 nan 0.000 0.437 292 I N -0.583 120.130 120.570 0.238 0.000 2.179 292 I HA -0.290 3.880 4.170 0.001 0.000 0.242 292 I C 2.724 178.956 176.117 0.193 0.000 1.088 292 I CA 1.256 62.674 61.300 0.197 0.000 1.357 292 I CB -0.276 37.809 38.000 0.141 0.000 1.051 292 I HN 0.172 nan 8.210 nan 0.000 0.409 293 R N 0.127 120.726 120.500 0.165 0.000 2.081 293 R HA -0.196 4.144 4.340 0.001 0.000 0.235 293 R C 2.376 178.761 176.300 0.141 0.000 1.131 293 R CA 1.672 57.853 56.100 0.135 0.000 0.960 293 R CB -0.379 29.989 30.300 0.113 0.000 0.856 293 R HN 0.368 nan 8.270 nan 0.000 0.436 294 M N -0.295 119.423 119.600 0.197 0.000 2.117 294 M HA -0.228 4.253 4.480 0.001 0.000 0.262 294 M C 2.031 178.392 176.300 0.102 0.000 1.065 294 M CA 1.636 57.070 55.300 0.223 0.000 1.114 294 M CB -0.186 32.645 32.600 0.385 0.000 1.361 294 M HN 0.123 nan 8.290 nan 0.000 0.408 295 Y N 1.168 121.348 120.300 -0.200 0.000 2.145 295 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 295 Y C 2.027 177.797 175.900 -0.217 0.000 1.145 295 Y CA 2.014 59.734 58.100 -0.633 0.000 1.148 295 Y CB -0.307 37.790 38.460 -0.606 0.000 0.981 295 Y HN 0.194 nan 8.280 nan 0.000 0.507 296 K N -0.449 119.919 120.400 -0.053 0.000 2.057 296 K HA -0.142 4.179 4.320 0.001 0.000 0.207 296 K C 2.321 178.902 176.600 -0.031 0.000 1.049 296 K CA 1.316 57.586 56.287 -0.028 0.000 0.931 296 K CB -0.361 32.197 32.500 0.097 0.000 0.714 296 K HN 0.375 nan 8.250 nan 0.000 0.440 297 A N 1.113 123.932 122.820 -0.003 0.000 1.930 297 A HA -0.086 4.235 4.320 0.001 0.000 0.215 297 A C 1.694 179.281 177.584 0.006 0.000 1.176 297 A CA 1.127 53.175 52.037 0.017 0.000 0.632 297 A CB 0.013 19.040 19.000 0.045 0.000 0.819 297 A HN 0.116 nan 8.150 nan 0.000 0.445 298 E N -1.371 118.821 120.200 -0.013 0.000 2.452 298 E HA 0.074 4.425 4.350 0.001 0.000 0.197 298 E C 1.331 177.912 176.600 -0.033 0.000 1.022 298 E CA 0.574 56.985 56.400 0.019 0.000 0.890 298 E CB 0.139 29.906 29.700 0.111 0.000 0.918 298 E HN 0.653 nan 8.360 nan 0.000 0.496 299 C N -0.444 118.753 119.300 -0.172 0.000 2.503 299 C HA 0.241 4.702 4.460 0.001 0.000 0.344 299 C C 2.436 177.312 174.990 -0.192 0.000 1.610 299 C CA -0.251 58.634 59.018 -0.223 0.000 2.351 299 C CB -0.727 26.763 27.740 -0.417 0.000 2.044 299 C HN 0.238 nan 8.230 nan 0.000 0.680 300 L N 1.014 122.089 121.223 -0.247 0.000 2.217 300 L HA -0.004 4.337 4.340 0.001 0.000 0.211 300 L C 1.429 178.450 176.870 0.252 0.000 1.107 300 L CA 1.492 56.362 54.840 0.050 0.000 0.783 300 L CB -0.568 41.577 42.059 0.142 0.000 0.919 300 L HN 0.517 nan 8.230 nan 0.000 0.442 301 E N -0.145 120.121 120.200 0.109 0.000 2.569 301 E HA 0.057 4.408 4.350 0.001 0.000 0.205 301 E C -0.129 176.527 176.600 0.093 0.000 1.006 301 E CA -0.124 56.351 56.400 0.126 0.000 0.985 301 E CB 0.537 30.274 29.700 0.061 0.000 1.060 301 E HN -0.042 nan 8.360 nan 0.000 0.460 302 K N 0.726 121.162 120.400 0.061 0.000 2.389 302 K HA 0.152 4.472 4.320 0.001 0.000 0.261 302 K C 0.051 176.687 176.600 0.060 0.000 1.014 302 K CA -0.558 55.766 56.287 0.061 0.000 0.920 302 K CB 0.048 32.563 32.500 0.025 0.000 1.149 302 K HN -0.077 nan 8.250 nan 0.000 0.444 303 F N 6.705 126.647 119.950 -0.014 0.000 2.087 303 F HA -0.089 4.439 4.527 0.001 0.000 0.299 303 F C -1.071 174.708 175.800 -0.036 0.000 1.100 303 F CA 1.547 59.530 58.000 -0.029 0.000 1.226 303 F CB -0.424 38.570 39.000 -0.011 0.000 0.983 303 F HN 0.573 nan 8.300 nan 0.000 0.479 304 P HA -0.127 nan 4.420 nan 0.000 0.220 304 P C 1.911 179.069 177.300 -0.236 0.000 1.148 304 P CA 1.521 64.502 63.100 -0.198 0.000 0.803 304 P CB -0.065 31.631 31.700 -0.007 0.000 0.782 305 V N -0.676 119.132 119.914 -0.176 0.000 2.300 305 V HA -0.108 4.013 4.120 0.001 0.000 0.241 305 V C 2.150 178.111 176.094 -0.222 0.000 1.034 305 V CA 1.320 63.517 62.300 -0.171 0.000 1.021 305 V CB -0.847 30.919 31.823 -0.095 0.000 0.662 305 V HN -0.013 nan 8.190 nan 0.000 0.458 306 I N 1.016 121.437 120.570 -0.248 0.000 3.578 306 I HA -0.057 4.113 4.170 0.001 0.000 0.295 306 I C 2.275 178.177 176.117 -0.359 0.000 1.280 306 I CA 0.750 61.867 61.300 -0.305 0.000 1.347 306 I CB -0.246 37.523 38.000 -0.386 0.000 1.051 306 I HN 0.502 nan 8.210 nan 0.000 0.460 307 Q N -0.602 118.928 119.800 -0.450 0.000 2.364 307 Q HA -0.268 4.072 4.340 0.001 0.000 0.209 307 Q C 2.009 177.879 176.000 -0.215 0.000 0.977 307 Q CA 1.970 57.496 55.803 -0.462 0.000 0.885 307 Q CB -1.305 26.866 28.738 -0.944 0.000 0.941 307 Q HN 0.642 nan 8.270 nan 0.000 0.464 308 H N -0.692 118.208 119.070 -0.282 0.000 2.521 308 H HA 0.004 4.561 4.556 0.001 0.000 0.286 308 H C -0.473 174.733 175.328 -0.204 0.000 1.034 308 H CA 0.023 55.938 56.048 -0.222 0.000 1.278 308 H CB -0.085 29.515 29.762 -0.271 0.000 1.386 308 H HN 0.355 nan 8.280 nan 0.000 0.567 309 F N 2.720 122.453 119.950 -0.361 0.000 2.538 309 F HA 0.135 4.663 4.527 0.001 0.000 0.371 309 F C 0.087 175.524 175.800 -0.606 0.000 1.087 309 F CA 0.297 57.974 58.000 -0.538 0.000 1.250 309 F CB 0.419 38.938 39.000 -0.803 0.000 1.110 309 F HN -0.098 nan 8.300 nan 0.000 0.570 310 K N 5.583 125.563 120.400 -0.699 0.000 2.203 310 K HA 0.502 4.822 4.320 0.001 0.000 0.251 310 K C -1.572 174.750 176.600 -0.463 0.000 0.944 310 K CA -0.692 55.323 56.287 -0.454 0.000 0.829 310 K CB 1.775 34.013 32.500 -0.437 0.000 1.125 310 K HN 0.398 nan 8.250 nan 0.000 0.430 311 F N 0.077 120.107 119.950 0.133 0.000 2.529 311 F HA 0.471 4.999 4.527 0.001 0.000 0.320 311 F C 0.759 176.647 175.800 0.146 0.000 1.118 311 F CA -0.501 57.634 58.000 0.224 0.000 0.915 311 F CB 2.155 41.271 39.000 0.194 0.000 1.161 311 F HN 0.699 nan 8.300 nan 0.000 0.445 312 G N 0.527 109.525 108.800 0.331 0.000 3.359 312 G HA2 0.292 4.252 3.960 0.001 0.000 0.187 312 G HA3 0.292 4.252 3.960 0.001 0.000 0.187 312 G C 0.636 175.671 174.900 0.224 0.000 1.294 312 G CA 0.294 45.535 45.100 0.234 0.000 0.769 312 G HN 0.578 nan 8.290 nan 0.000 0.733 313 S N -0.637 115.189 115.700 0.210 0.000 2.468 313 S HA 0.192 4.663 4.470 0.001 0.000 0.226 313 S C 2.331 177.029 174.600 0.163 0.000 1.051 313 S CA 0.466 58.765 58.200 0.165 0.000 0.943 313 S CB -0.253 63.013 63.200 0.110 0.000 0.810 313 S HN 0.241 nan 8.310 nan 0.000 0.509 314 L N 0.288 121.632 121.223 0.201 0.000 2.131 314 L HA 0.330 4.670 4.340 0.001 0.000 0.206 314 L C 0.436 177.377 176.870 0.117 0.000 1.087 314 L CA 0.807 55.738 54.840 0.151 0.000 0.767 314 L CB -0.191 41.960 42.059 0.153 0.000 0.917 314 L HN 0.259 nan 8.230 nan 0.000 0.441 315 L N 1.682 123.014 121.223 0.181 0.000 2.445 315 L HA 0.363 4.703 4.340 0.001 0.000 0.252 315 L C -2.457 174.626 176.870 0.355 0.000 1.105 315 L CA -1.594 53.388 54.840 0.235 0.000 0.943 315 L CB 1.088 43.292 42.059 0.242 0.000 1.277 315 L HN -0.137 nan 8.230 nan 0.000 0.465 316 P HA 0.219 nan 4.420 nan 0.000 0.285 316 P C 0.571 177.946 177.300 0.124 0.000 1.269 316 P CA -0.578 62.619 63.100 0.162 0.000 0.844 316 P CB 2.239 33.901 31.700 -0.063 0.000 1.094 317 I N 0.979 121.581 120.570 0.054 0.000 2.928 317 I HA -0.044 4.126 4.170 0.001 0.000 0.266 317 I C 1.059 177.117 176.117 -0.098 0.000 1.234 317 I CA 0.450 61.628 61.300 -0.204 0.000 1.483 317 I CB -1.384 36.362 38.000 -0.422 0.000 1.097 317 I HN 0.421 nan 8.210 nan 0.000 0.455 318 H N 0.360 119.442 119.070 0.021 0.000 2.929 318 H HA 0.268 4.825 4.556 0.001 0.000 0.358 318 H C -2.419 172.915 175.328 0.009 0.000 1.111 318 H CA -2.374 53.681 56.048 0.010 0.000 1.409 318 H CB -1.278 28.498 29.762 0.024 0.000 1.373 318 H HN 0.005 nan 8.280 nan 0.000 0.610 319 P HA -0.068 nan 4.420 nan 0.000 0.266 319 P C -0.152 177.287 177.300 0.232 0.000 1.193 319 P CA -0.202 62.983 63.100 0.143 0.000 0.770 319 P CB 0.484 32.235 31.700 0.086 0.000 0.836 320 V N 3.781 123.759 119.914 0.107 0.000 2.673 320 V HA 0.082 4.203 4.120 0.001 0.000 0.303 320 V C 0.456 176.618 176.094 0.113 0.000 1.046 320 V CA 0.393 62.757 62.300 0.107 0.000 1.126 320 V CB 0.215 32.069 31.823 0.051 0.000 0.934 320 V HN 0.780 nan 8.190 nan 0.000 0.487 321 T N 4.052 118.685 114.554 0.131 0.000 2.904 321 T HA 0.521 4.872 4.350 0.001 0.000 0.290 321 T C 0.333 175.063 174.700 0.050 0.000 1.018 321 T CA -0.027 62.121 62.100 0.080 0.000 1.075 321 T CB 1.212 70.129 68.868 0.081 0.000 0.986 321 T HN 1.145 nan 8.240 nan 0.000 0.523 322 S N 0.000 115.719 115.700 0.031 0.000 2.498 322 S HA 0.000 4.471 4.470 0.001 0.000 0.327 322 S CA 0.000 58.214 58.200 0.023 0.000 1.107 322 S CB 0.000 63.209 63.200 0.015 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517