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 1f74_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPF LTGVNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 R N 2.534 123.061 120.500 0.045 0.000 2.756 2 R HA 0.042 4.383 4.340 0.001 0.000 0.264 2 R C -0.486 175.869 176.300 0.092 0.000 1.026 2 R CA 0.340 56.474 56.100 0.057 0.000 1.121 2 R CB 0.444 30.776 30.300 0.053 0.000 0.999 2 R HN 0.645 nan 8.270 nan 0.000 0.449 3 D N 3.314 123.770 120.400 0.094 0.000 2.450 3 D HA -0.016 4.624 4.640 0.001 0.000 0.247 3 D C 0.213 176.647 176.300 0.224 0.000 1.162 3 D CA 0.276 54.351 54.000 0.126 0.000 0.879 3 D CB 0.643 41.500 40.800 0.095 0.000 1.163 3 D HN 0.538 nan 8.370 nan 0.000 0.472 4 L N 3.134 124.532 121.223 0.292 0.000 2.769 4 L HA 0.190 4.531 4.340 0.001 0.000 0.240 4 L C 1.130 178.369 176.870 0.615 0.000 1.163 4 L CA -0.259 54.876 54.840 0.491 0.000 0.962 4 L CB -0.003 42.310 42.059 0.425 0.000 1.258 4 L HN 0.124 nan 8.230 nan 0.000 0.513 5 K N 0.488 121.113 120.400 0.375 0.000 2.102 5 K HA 0.595 4.916 4.320 0.001 0.000 0.244 5 K C 0.654 177.474 176.600 0.366 0.000 1.021 5 K CA 0.398 56.850 56.287 0.276 0.000 0.913 5 K CB 0.965 33.535 32.500 0.115 0.000 1.062 5 K HN 0.100 nan 8.250 nan 0.000 0.485 6 G N 0.289 109.216 108.800 0.210 0.000 2.472 6 G HA2 -0.156 3.805 3.960 0.001 0.000 0.205 6 G HA3 -0.156 3.805 3.960 0.001 0.000 0.205 6 G C -1.106 173.798 174.900 0.008 0.000 1.270 6 G CA -0.939 44.181 45.100 0.033 0.000 0.974 6 G HN 0.372 nan 8.290 nan 0.000 0.542 7 I N 1.007 121.502 120.570 -0.125 0.000 2.304 7 I HA 0.526 4.697 4.170 0.001 0.000 0.291 7 I C -0.531 175.575 176.117 -0.017 0.000 1.018 7 I CA -0.442 60.763 61.300 -0.159 0.000 1.260 7 I CB 0.153 37.935 38.000 -0.363 0.000 1.390 7 I HN 0.303 nan 8.210 nan 0.000 0.475 8 F N 3.613 123.621 119.950 0.097 0.000 2.426 8 F HA 0.333 4.860 4.527 0.002 0.000 0.348 8 F C 0.897 176.867 175.800 0.285 0.000 1.124 8 F CA -0.458 57.635 58.000 0.155 0.000 1.008 8 F CB 1.625 40.685 39.000 0.100 0.000 1.139 8 F HN 0.282 nan 8.300 nan 0.000 0.452 9 S N 2.277 118.182 115.700 0.343 0.000 2.523 9 S HA 0.557 5.028 4.470 0.001 0.000 0.275 9 S C 0.076 174.829 174.600 0.254 0.000 1.281 9 S CA -0.699 57.689 58.200 0.313 0.000 1.050 9 S CB 0.868 64.203 63.200 0.224 0.000 0.937 9 S HN 0.688 nan 8.310 nan 0.000 0.492 10 A N 3.624 126.541 122.820 0.161 0.000 2.376 10 A HA 0.370 4.691 4.320 0.001 0.000 0.298 10 A C -0.070 177.589 177.584 0.124 0.000 1.271 10 A CA -0.480 51.673 52.037 0.193 0.000 0.926 10 A CB -0.290 18.775 19.000 0.108 0.000 1.141 10 A HN 0.728 nan 8.150 nan 0.000 0.539 11 L N 4.018 125.319 121.223 0.130 0.000 2.534 11 L HA 0.233 4.574 4.340 0.001 0.000 0.271 11 L C -0.079 176.780 176.870 -0.019 0.000 1.178 11 L CA 0.475 55.350 54.840 0.058 0.000 0.907 11 L CB -0.133 41.961 42.059 0.058 0.000 1.164 11 L HN 0.615 nan 8.230 nan 0.000 0.482 12 L N 5.310 126.513 121.223 -0.033 0.000 2.418 12 L HA 0.431 4.772 4.340 0.001 0.000 0.265 12 L C -0.238 176.560 176.870 -0.119 0.000 1.143 12 L CA -0.459 54.328 54.840 -0.088 0.000 0.809 12 L CB 1.268 43.297 42.059 -0.049 0.000 1.124 12 L HN 0.343 nan 8.230 nan 0.000 0.456 13 V N 0.979 120.785 119.914 -0.181 0.000 2.555 13 V HA 0.272 4.393 4.120 0.001 0.000 0.302 13 V C -0.036 175.761 176.094 -0.495 0.000 1.038 13 V CA -0.567 61.508 62.300 -0.374 0.000 0.887 13 V CB 1.903 33.398 31.823 -0.547 0.000 0.991 13 V HN 0.765 nan 8.190 nan 0.000 0.434 14 S N 3.949 119.381 115.700 -0.446 0.000 2.489 14 S HA 0.678 5.148 4.470 0.001 0.000 0.277 14 S C -0.944 173.378 174.600 -0.465 0.000 1.230 14 S CA -0.260 57.761 58.200 -0.299 0.000 1.053 14 S CB -0.127 62.986 63.200 -0.146 0.000 0.955 14 S HN 0.359 nan 8.310 nan 0.000 0.488 15 F N 3.375 123.369 119.950 0.074 0.000 2.538 15 F HA 0.505 5.033 4.527 0.001 0.000 0.325 15 F C 0.958 176.841 175.800 0.139 0.000 1.066 15 F CA -1.078 56.967 58.000 0.074 0.000 0.946 15 F CB 1.179 40.217 39.000 0.062 0.000 1.199 15 F HN 0.454 nan 8.300 nan 0.000 0.473 16 N N 0.733 119.582 118.700 0.249 0.000 2.379 16 N HA 0.035 4.776 4.740 0.001 0.000 0.260 16 N C 1.106 176.511 175.510 -0.174 0.000 1.254 16 N CA -0.207 52.907 53.050 0.107 0.000 0.958 16 N CB 0.538 39.051 38.487 0.043 0.000 1.208 16 N HN 0.773 nan 8.380 nan 0.000 0.532 17 E N 0.189 120.065 120.200 -0.541 0.000 2.118 17 E HA -0.226 4.125 4.350 0.001 0.000 0.195 17 E C 0.267 176.622 176.600 -0.409 0.000 0.992 17 E CA 1.367 57.207 56.400 -0.933 0.000 0.804 17 E CB 0.046 29.360 29.700 -0.644 0.000 0.741 17 E HN 0.553 nan 8.360 nan 0.000 0.458 18 D N -1.512 118.760 120.400 -0.212 0.000 2.349 18 D HA 0.018 4.658 4.640 0.001 0.000 0.224 18 D C 1.227 177.474 176.300 -0.087 0.000 1.029 18 D CA 0.851 54.778 54.000 -0.122 0.000 0.879 18 D CB 0.243 40.999 40.800 -0.074 0.000 0.906 18 D HN 0.336 nan 8.370 nan 0.000 0.528 19 G N 0.078 108.832 108.800 -0.077 0.000 2.195 19 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 19 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 19 G C 0.541 175.482 174.900 0.068 0.000 0.984 19 G CA 0.498 45.558 45.100 -0.067 0.000 0.633 19 G HN 0.783 nan 8.290 nan 0.000 0.525 20 T N -0.505 114.108 114.554 0.098 0.000 2.868 20 T HA 0.648 4.999 4.350 0.001 0.000 0.292 20 T C 0.837 175.680 174.700 0.238 0.000 1.028 20 T CA -0.475 61.707 62.100 0.138 0.000 1.059 20 T CB 1.621 70.524 68.868 0.058 0.000 0.991 20 T HN 0.492 nan 8.240 nan 0.000 0.531 21 I N 2.626 123.292 120.570 0.160 0.000 2.618 21 I HA 0.093 4.264 4.170 0.001 0.000 0.284 21 I C 0.868 176.970 176.117 -0.024 0.000 1.146 21 I CA -0.221 61.082 61.300 0.004 0.000 1.425 21 I CB 0.265 38.233 38.000 -0.053 0.000 1.383 21 I HN 0.649 nan 8.210 nan 0.000 0.562 22 N N 5.980 124.633 118.700 -0.078 0.000 2.558 22 N HA 0.020 4.760 4.740 0.001 0.000 0.233 22 N C 0.719 176.189 175.510 -0.067 0.000 1.038 22 N CA -0.049 52.977 53.050 -0.039 0.000 0.934 22 N CB 0.698 39.180 38.487 -0.008 0.000 1.175 22 N HN 0.640 nan 8.380 nan 0.000 0.512 23 E N 3.394 123.568 120.200 -0.043 0.000 2.077 23 E HA -0.228 4.123 4.350 0.001 0.000 0.193 23 E C 1.370 177.951 176.600 -0.031 0.000 0.989 23 E CA 1.107 57.482 56.400 -0.040 0.000 0.800 23 E CB 0.165 29.854 29.700 -0.020 0.000 0.746 23 E HN 0.614 nan 8.360 nan 0.000 0.452 24 K N -0.271 120.118 120.400 -0.019 0.000 2.032 24 K HA -0.132 4.188 4.320 0.001 0.000 0.209 24 K C 2.116 178.705 176.600 -0.018 0.000 1.048 24 K CA 1.586 57.866 56.287 -0.012 0.000 0.927 24 K CB -0.420 32.078 32.500 -0.003 0.000 0.712 24 K HN 0.230 nan 8.250 nan 0.000 0.441 25 G N 1.458 110.242 108.800 -0.027 0.000 2.402 25 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 25 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 25 G C 1.399 176.268 174.900 -0.053 0.000 1.162 25 G CA 0.719 45.798 45.100 -0.035 0.000 0.777 25 G HN 0.313 nan 8.290 nan 0.000 0.539 26 L N 0.651 121.828 121.223 -0.077 0.000 2.046 26 L HA 0.078 4.419 4.340 0.001 0.000 0.208 26 L C 2.805 179.650 176.870 -0.042 0.000 1.077 26 L CA 1.611 56.399 54.840 -0.086 0.000 0.747 26 L CB -0.539 41.448 42.059 -0.120 0.000 0.896 26 L HN 0.133 nan 8.230 nan 0.000 0.432 27 R N -0.980 119.504 120.500 -0.027 0.000 2.096 27 R HA -0.148 4.192 4.340 0.001 0.000 0.235 27 R C 2.245 178.547 176.300 0.003 0.000 1.127 27 R CA 1.659 57.754 56.100 -0.008 0.000 0.968 27 R CB -0.324 29.973 30.300 -0.005 0.000 0.861 27 R HN 0.569 nan 8.270 nan 0.000 0.440 28 Q N 0.273 120.074 119.800 0.000 0.000 2.119 28 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 28 Q C 2.117 178.137 176.000 0.034 0.000 0.972 28 Q CA 1.182 56.994 55.803 0.015 0.000 0.847 28 Q CB -0.037 28.702 28.738 0.001 0.000 0.903 28 Q HN 0.388 nan 8.270 nan 0.000 0.433 29 I N 0.369 120.946 120.570 0.012 0.000 2.226 29 I HA -0.288 3.882 4.170 0.001 0.000 0.245 29 I C 2.108 178.269 176.117 0.073 0.000 1.100 29 I CA 1.105 62.425 61.300 0.033 0.000 1.374 29 I CB -0.231 37.765 38.000 -0.006 0.000 1.057 29 I HN 0.188 nan 8.210 nan 0.000 0.413 30 I N 0.259 120.853 120.570 0.040 0.000 2.127 30 I HA -0.289 3.881 4.170 0.001 0.000 0.241 30 I C 2.750 178.892 176.117 0.041 0.000 1.075 30 I CA 1.320 62.642 61.300 0.037 0.000 1.334 30 I CB -0.454 37.557 38.000 0.019 0.000 1.040 30 I HN 0.149 nan 8.210 nan 0.000 0.405 31 R N -0.220 120.306 120.500 0.043 0.000 2.091 31 R HA -0.239 4.102 4.340 0.001 0.000 0.238 31 R C 2.304 178.639 176.300 0.058 0.000 1.136 31 R CA 1.817 57.939 56.100 0.037 0.000 0.959 31 R CB -1.022 29.299 30.300 0.036 0.000 0.856 31 R HN 0.488 nan 8.270 nan 0.000 0.437 32 H N 1.276 120.348 119.070 0.002 0.000 2.353 32 H HA -0.033 4.524 4.556 0.001 0.000 0.300 32 H C 1.870 177.205 175.328 0.012 0.000 1.090 32 H CA 1.824 57.877 56.048 0.009 0.000 1.327 32 H CB -0.049 29.721 29.762 0.014 0.000 1.383 32 H HN 0.134 nan 8.280 nan 0.000 0.508 33 N N 0.021 118.749 118.700 0.046 0.000 2.084 33 N HA -0.128 4.613 4.740 0.001 0.000 0.190 33 N C 2.083 177.555 175.510 -0.065 0.000 1.030 33 N CA 1.668 54.712 53.050 -0.010 0.000 0.849 33 N CB -0.028 38.493 38.487 0.056 0.000 1.012 33 N HN 0.427 nan 8.380 nan 0.000 0.423 34 I N 1.139 121.681 120.570 -0.046 0.000 2.233 34 I HA -0.200 3.971 4.170 0.001 0.000 0.243 34 I C 1.402 177.475 176.117 -0.074 0.000 1.093 34 I CA 1.116 62.379 61.300 -0.060 0.000 1.380 34 I CB -0.160 37.814 38.000 -0.043 0.000 1.067 34 I HN -0.049 nan 8.210 nan 0.000 0.413 35 D N 0.465 120.822 120.400 -0.072 0.000 2.213 35 D HA -0.066 4.575 4.640 0.001 0.000 0.205 35 D C 2.092 178.331 176.300 -0.101 0.000 0.961 35 D CA 0.949 54.907 54.000 -0.069 0.000 0.853 35 D CB 0.059 40.835 40.800 -0.041 0.000 0.967 35 D HN 0.212 nan 8.370 nan 0.000 0.496 36 K N -0.350 119.940 120.400 -0.184 0.000 2.306 36 K HA 0.226 4.546 4.320 0.001 0.000 0.200 36 K C 1.803 178.261 176.600 -0.236 0.000 1.083 36 K CA 0.180 56.326 56.287 -0.235 0.000 0.959 36 K CB 0.036 32.308 32.500 -0.380 0.000 0.994 36 K HN 0.072 nan 8.250 nan 0.000 0.492 37 M N 1.282 120.714 119.600 -0.280 0.000 2.492 37 M HA 0.051 4.532 4.480 0.001 0.000 0.262 37 M C -0.169 176.068 176.300 -0.106 0.000 1.090 37 M CA 0.656 55.863 55.300 -0.156 0.000 1.110 37 M CB -0.490 32.053 32.600 -0.095 0.000 1.407 37 M HN 0.015 nan 8.290 nan 0.000 0.470 38 K N 0.807 121.142 120.400 -0.108 0.000 3.077 38 K HA -0.112 4.209 4.320 0.001 0.000 0.264 38 K C -0.107 176.430 176.600 -0.105 0.000 1.008 38 K CA 0.404 56.636 56.287 -0.093 0.000 0.740 38 K CB -2.815 29.639 32.500 -0.076 0.000 1.273 38 K HN 0.466 nan 8.250 nan 0.000 0.477 39 V N -2.344 117.502 119.914 -0.113 0.000 3.051 39 V HA 0.149 4.270 4.120 0.001 0.000 0.306 39 V C 1.520 177.489 176.094 -0.208 0.000 1.083 39 V CA -0.065 62.144 62.300 -0.151 0.000 1.104 39 V CB 0.978 32.731 31.823 -0.116 0.000 1.027 39 V HN 0.156 nan 8.190 nan 0.000 0.483 40 D N 1.863 122.080 120.400 -0.306 0.000 2.289 40 D HA 0.264 4.905 4.640 0.001 0.000 0.207 40 D C 0.740 176.676 176.300 -0.607 0.000 0.966 40 D CA 1.675 55.456 54.000 -0.365 0.000 0.868 40 D CB 0.772 41.390 40.800 -0.303 0.000 0.943 40 D HN 0.969 nan 8.370 nan 0.000 0.514 41 G N -0.409 107.861 108.800 -0.883 0.000 2.495 41 G HA2 0.522 4.483 3.960 0.001 0.000 0.294 41 G HA3 0.522 4.483 3.960 0.001 0.000 0.294 41 G C -1.853 172.827 174.900 -0.367 0.000 1.397 41 G CA -0.746 43.843 45.100 -0.852 0.000 0.790 41 G HN 0.006 nan 8.290 nan 0.000 0.486 42 L N 0.022 121.265 121.223 0.033 0.000 2.346 42 L HA 0.507 4.847 4.340 0.001 0.000 0.274 42 L C -1.321 175.823 176.870 0.456 0.000 1.007 42 L CA -1.037 53.943 54.840 0.234 0.000 0.818 42 L CB 2.482 44.630 42.059 0.147 0.000 1.284 42 L HN 0.621 nan 8.230 nan 0.000 0.424 43 Y N 3.055 123.523 120.300 0.280 0.000 2.491 43 Y HA 0.511 5.062 4.550 0.002 0.000 0.334 43 Y C -0.667 175.327 175.900 0.157 0.000 0.969 43 Y CA -0.615 57.602 58.100 0.195 0.000 1.241 43 Y CB 1.071 39.594 38.460 0.104 0.000 1.105 43 Y HN 0.198 nan 8.280 nan 0.000 0.503 44 V N 5.389 125.304 119.914 0.001 0.000 2.472 44 V HA 0.569 4.690 4.120 0.001 0.000 0.290 44 V C 0.752 176.788 176.094 -0.097 0.000 1.037 44 V CA 0.027 62.350 62.300 0.038 0.000 0.908 44 V CB 1.088 33.072 31.823 0.267 0.000 0.985 44 V HN 1.007 nan 8.190 nan 0.000 0.454 45 G N 3.304 111.983 108.800 -0.202 0.000 2.132 45 G HA2 -0.132 3.829 3.960 0.001 0.000 0.234 45 G HA3 -0.132 3.829 3.960 0.001 0.000 0.234 45 G C 0.477 175.251 174.900 -0.210 0.000 0.989 45 G CA 0.010 44.923 45.100 -0.312 0.000 0.676 45 G HN 1.300 nan 8.290 nan 0.000 0.522 46 G N -0.411 108.357 108.800 -0.054 0.000 2.535 46 G HA2 0.550 4.511 3.960 0.001 0.000 0.282 46 G HA3 0.550 4.511 3.960 0.001 0.000 0.282 46 G C 1.309 176.282 174.900 0.121 0.000 1.350 46 G CA 0.914 46.125 45.100 0.185 0.000 1.039 46 G HN 0.660 nan 8.290 nan 0.000 0.509 47 S N -0.735 115.151 115.700 0.310 0.000 2.374 47 S HA -0.176 4.294 4.470 0.001 0.000 0.227 47 S C 2.486 177.145 174.600 0.099 0.000 1.037 47 S CA 2.021 60.404 58.200 0.306 0.000 1.024 47 S CB -0.524 62.871 63.200 0.326 0.000 0.861 47 S HN 0.621 nan 8.310 nan 0.000 0.456 48 T N 1.315 115.878 114.554 0.016 0.000 2.881 48 T HA -0.027 4.323 4.350 0.001 0.000 0.270 48 T C 1.769 176.204 174.700 -0.442 0.000 1.068 48 T CA 1.214 63.114 62.100 -0.332 0.000 1.131 48 T CB -0.494 68.327 68.868 -0.078 0.000 0.871 48 T HN 0.567 nan 8.240 nan 0.000 0.479 49 G N 0.395 109.080 108.800 -0.192 0.000 3.026 49 G HA2 0.120 4.080 3.960 0.001 0.000 0.208 49 G HA3 0.120 4.080 3.960 0.001 0.000 0.208 49 G C 0.246 175.095 174.900 -0.084 0.000 1.169 49 G CA -0.120 44.887 45.100 -0.154 0.000 0.788 49 G HN 0.579 nan 8.290 nan 0.000 0.533 50 E N -0.632 119.499 120.200 -0.116 0.000 2.791 50 E HA -0.265 4.086 4.350 0.001 0.000 0.271 50 E C 1.466 178.060 176.600 -0.009 0.000 1.044 50 E CA 0.431 56.838 56.400 0.010 0.000 0.814 50 E CB -1.279 28.484 29.700 0.105 0.000 1.400 50 E HN 0.615 nan 8.360 nan 0.000 0.423 51 N N 0.187 118.797 118.700 -0.151 0.000 2.061 51 N HA -0.184 4.557 4.740 0.001 0.000 0.193 51 N C 1.306 176.603 175.510 -0.355 0.000 1.030 51 N CA 1.689 54.522 53.050 -0.360 0.000 0.856 51 N CB -0.153 37.923 38.487 -0.685 0.000 1.023 51 N HN 0.241 nan 8.380 nan 0.000 0.424 52 F N 0.611 120.585 119.950 0.039 0.000 2.699 52 F HA 0.155 4.683 4.527 0.002 0.000 0.298 52 F C 1.981 177.813 175.800 0.053 0.000 1.154 52 F CA 0.433 58.478 58.000 0.075 0.000 1.457 52 F CB -0.126 38.930 39.000 0.093 0.000 1.106 52 F HN 0.018 nan 8.300 nan 0.000 0.585 53 M N -0.180 119.489 119.600 0.114 0.000 2.431 53 M HA 0.188 4.668 4.480 0.001 0.000 0.237 53 M C -0.069 176.224 176.300 -0.013 0.000 1.130 53 M CA 0.387 55.713 55.300 0.042 0.000 1.002 53 M CB 0.141 32.731 32.600 -0.015 0.000 1.524 53 M HN -0.050 nan 8.290 nan 0.000 0.482 54 L N -0.677 120.538 121.223 -0.014 0.000 2.313 54 L HA 0.503 4.844 4.340 0.001 0.000 0.268 54 L C 0.679 177.535 176.870 -0.022 0.000 1.010 54 L CA -0.940 53.883 54.840 -0.028 0.000 0.814 54 L CB 1.699 43.739 42.059 -0.032 0.000 1.304 54 L HN 0.081 nan 8.230 nan 0.000 0.441 55 S N -1.132 114.553 115.700 -0.025 0.000 2.624 55 S HA 0.142 4.613 4.470 0.001 0.000 0.263 55 S C 0.919 175.493 174.600 -0.044 0.000 1.287 55 S CA -0.341 57.843 58.200 -0.027 0.000 0.990 55 S CB 1.256 64.440 63.200 -0.027 0.000 0.950 55 S HN 0.638 nan 8.310 nan 0.000 0.561 56 T N 0.886 115.416 114.554 -0.041 0.000 2.746 56 T HA -0.118 4.233 4.350 0.001 0.000 0.267 56 T C 1.704 176.352 174.700 -0.086 0.000 1.039 56 T CA 1.888 63.955 62.100 -0.056 0.000 1.142 56 T CB -0.581 68.258 68.868 -0.049 0.000 0.866 56 T HN 0.835 nan 8.240 nan 0.000 0.444 57 E N 1.478 121.629 120.200 -0.082 0.000 2.110 57 E HA -0.145 4.206 4.350 0.001 0.000 0.193 57 E C 2.057 178.606 176.600 -0.086 0.000 0.988 57 E CA 1.438 57.780 56.400 -0.096 0.000 0.804 57 E CB -0.196 29.462 29.700 -0.069 0.000 0.745 57 E HN 0.577 nan 8.360 nan 0.000 0.458 58 E N 0.063 120.225 120.200 -0.063 0.000 2.072 58 E HA -0.163 4.188 4.350 0.001 0.000 0.191 58 E C 2.050 178.586 176.600 -0.107 0.000 0.985 58 E CA 1.169 57.537 56.400 -0.052 0.000 0.801 58 E CB -0.035 29.658 29.700 -0.011 0.000 0.750 58 E HN 0.223 nan 8.360 nan 0.000 0.452 59 K N 0.972 121.286 120.400 -0.144 0.000 2.063 59 K HA -0.155 4.166 4.320 0.001 0.000 0.208 59 K C 2.081 178.535 176.600 -0.244 0.000 1.048 59 K CA 1.206 57.330 56.287 -0.271 0.000 0.928 59 K CB -0.052 32.325 32.500 -0.206 0.000 0.713 59 K HN -0.016 nan 8.250 nan 0.000 0.442 60 K N 0.953 121.298 120.400 -0.091 0.000 2.057 60 K HA -0.208 4.113 4.320 0.001 0.000 0.207 60 K C 2.216 178.881 176.600 0.108 0.000 1.049 60 K CA 1.425 57.698 56.287 -0.024 0.000 0.931 60 K CB -0.055 32.143 32.500 -0.504 0.000 0.714 60 K HN 0.249 nan 8.250 nan 0.000 0.440 61 E N 1.203 121.401 120.200 -0.004 0.000 2.085 61 E HA -0.208 4.143 4.350 0.001 0.000 0.194 61 E C 1.957 178.573 176.600 0.026 0.000 0.994 61 E CA 1.150 57.568 56.400 0.031 0.000 0.801 61 E CB -0.042 29.652 29.700 -0.009 0.000 0.743 61 E HN 0.246 nan 8.360 nan 0.000 0.453 62 I N 0.165 120.685 120.570 -0.084 0.000 2.226 62 I HA -0.246 3.925 4.170 0.001 0.000 0.245 62 I C 1.928 178.023 176.117 -0.037 0.000 1.100 62 I CA 0.805 62.021 61.300 -0.140 0.000 1.374 62 I CB -0.230 37.592 38.000 -0.297 0.000 1.057 62 I HN 0.129 nan 8.210 nan 0.000 0.413 63 F N 0.784 120.788 119.950 0.090 0.000 2.171 63 F HA -0.164 4.364 4.527 0.001 0.000 0.300 63 F C 2.665 178.613 175.800 0.247 0.000 1.090 63 F CA 1.324 59.419 58.000 0.157 0.000 1.293 63 F CB -0.813 38.232 39.000 0.074 0.000 1.013 63 F HN -0.024 nan 8.300 nan 0.000 0.486 64 R N 0.878 121.619 120.500 0.401 0.000 2.070 64 R HA -0.169 4.171 4.340 0.001 0.000 0.233 64 R C 2.254 178.650 176.300 0.160 0.000 1.137 64 R CA 1.994 58.249 56.100 0.258 0.000 0.945 64 R CB -0.651 29.793 30.300 0.239 0.000 0.845 64 R HN 0.261 nan 8.270 nan 0.000 0.430 65 I N 1.044 121.687 120.570 0.121 0.000 2.163 65 I HA -0.264 3.907 4.170 0.001 0.000 0.243 65 I C 2.673 178.830 176.117 0.066 0.000 1.085 65 I CA 1.461 62.800 61.300 0.064 0.000 1.347 65 I CB -0.434 37.579 38.000 0.023 0.000 1.044 65 I HN 0.360 nan 8.210 nan 0.000 0.408 66 A N 0.608 123.494 122.820 0.109 0.000 1.902 66 A HA -0.256 4.064 4.320 0.001 0.000 0.217 66 A C 2.275 179.891 177.584 0.053 0.000 1.181 66 A CA 2.040 54.140 52.037 0.105 0.000 0.623 66 A CB -0.434 18.681 19.000 0.192 0.000 0.818 66 A HN 0.273 nan 8.150 nan 0.000 0.443 67 K N 0.397 120.831 120.400 0.057 0.000 2.103 67 K HA -0.139 4.182 4.320 0.001 0.000 0.204 67 K C 1.586 178.149 176.600 -0.062 0.000 1.052 67 K CA 1.891 58.111 56.287 -0.111 0.000 0.945 67 K CB -0.492 31.913 32.500 -0.158 0.000 0.722 67 K HN 0.423 nan 8.250 nan 0.000 0.443 68 D N -0.188 120.208 120.400 -0.007 0.000 2.144 68 D HA -0.167 4.473 4.640 0.001 0.000 0.199 68 D C 1.741 178.032 176.300 -0.015 0.000 0.984 68 D CA 1.200 55.194 54.000 -0.010 0.000 0.834 68 D CB -0.004 40.803 40.800 0.011 0.000 0.955 68 D HN 0.333 nan 8.370 nan 0.000 0.465 69 E N -0.413 119.782 120.200 -0.008 0.000 2.112 69 E HA 0.080 4.430 4.350 0.001 0.000 0.190 69 E C 1.748 178.335 176.600 -0.022 0.000 0.979 69 E CA 1.221 57.615 56.400 -0.010 0.000 0.814 69 E CB -0.346 29.353 29.700 -0.000 0.000 0.762 69 E HN 0.269 nan 8.360 nan 0.000 0.460 70 A N 0.159 122.959 122.820 -0.034 0.000 2.021 70 A HA 0.052 4.373 4.320 0.001 0.000 0.216 70 A C 0.979 178.525 177.584 -0.063 0.000 1.163 70 A CA 1.010 53.017 52.037 -0.048 0.000 0.676 70 A CB -0.189 18.776 19.000 -0.059 0.000 0.818 70 A HN 0.234 nan 8.150 nan 0.000 0.453 71 K N -1.594 118.763 120.400 -0.072 0.000 1.699 71 K HA -0.230 4.091 4.320 0.001 0.000 0.127 71 K C -0.472 176.076 176.600 -0.087 0.000 1.157 71 K CA 1.754 57.997 56.287 -0.074 0.000 0.341 71 K CB -1.195 31.275 32.500 -0.050 0.000 0.645 71 K HN 0.370 nan 8.250 nan 0.000 0.848 72 D N 0.995 121.354 120.400 -0.067 0.000 2.462 72 D HA 0.100 4.741 4.640 0.001 0.000 0.221 72 D C 1.079 177.346 176.300 -0.055 0.000 1.173 72 D CA 0.285 54.246 54.000 -0.064 0.000 0.831 72 D CB 0.448 41.217 40.800 -0.051 0.000 1.001 72 D HN 0.297 nan 8.370 nan 0.000 0.499 73 Q N 0.035 119.801 119.800 -0.056 0.000 2.167 73 Q HA 0.018 4.359 4.340 0.001 0.000 0.202 73 Q C 1.029 176.992 176.000 -0.061 0.000 0.970 73 Q CA 0.913 56.685 55.803 -0.052 0.000 0.855 73 Q CB 0.307 29.015 28.738 -0.049 0.000 0.911 73 Q HN 0.458 nan 8.270 nan 0.000 0.438 74 I N -5.320 115.207 120.570 -0.072 0.000 3.191 74 I HA 0.700 4.871 4.170 0.001 0.000 0.313 74 I C -1.210 174.862 176.117 -0.075 0.000 1.193 74 I CA -1.760 59.485 61.300 -0.092 0.000 0.968 74 I CB 1.554 39.480 38.000 -0.122 0.000 1.262 74 I HN -0.271 nan 8.210 nan 0.000 0.456 75 A N 3.038 125.813 122.820 -0.074 0.000 2.371 75 A HA 0.789 5.110 4.320 0.001 0.000 0.257 75 A C -0.615 177.029 177.584 0.100 0.000 1.089 75 A CA -0.277 51.786 52.037 0.044 0.000 0.794 75 A CB 0.354 19.473 19.000 0.198 0.000 1.029 75 A HN 0.650 nan 8.150 nan 0.000 0.488 76 L N 2.407 123.705 121.223 0.124 0.000 2.409 76 L HA 0.509 4.850 4.340 0.001 0.000 0.272 76 L C -0.903 176.138 176.870 0.285 0.000 0.980 76 L CA -0.146 54.790 54.840 0.159 0.000 0.826 76 L CB 1.772 43.727 42.059 -0.174 0.000 1.268 76 L HN 0.591 nan 8.230 nan 0.000 0.407 77 I N 2.487 123.253 120.570 0.326 0.000 2.404 77 I HA 0.600 4.770 4.170 0.001 0.000 0.293 77 I C 0.068 176.202 176.117 0.029 0.000 0.992 77 I CA -0.487 60.898 61.300 0.143 0.000 1.149 77 I CB 2.117 40.115 38.000 -0.004 0.000 1.315 77 I HN 0.638 nan 8.210 nan 0.000 0.446 78 A N 5.962 128.701 122.820 -0.135 0.000 2.271 78 A HA 0.424 4.745 4.320 0.001 0.000 0.317 78 A C -0.481 176.938 177.584 -0.276 0.000 1.245 78 A CA -0.510 51.304 52.037 -0.373 0.000 0.857 78 A CB 0.993 19.332 19.000 -1.100 0.000 1.175 78 A HN 0.628 nan 8.150 nan 0.000 0.512 79 Q N 2.298 121.966 119.800 -0.220 0.000 2.314 79 Q HA 0.346 4.687 4.340 0.001 0.000 0.257 79 Q C 0.195 176.236 176.000 0.068 0.000 0.975 79 Q CA 0.131 55.873 55.803 -0.102 0.000 0.933 79 Q CB 1.245 29.892 28.738 -0.152 0.000 1.195 79 Q HN 1.036 nan 8.270 nan 0.000 0.426 80 V N 1.743 121.693 119.914 0.059 0.000 3.253 80 V HA 0.510 4.631 4.120 0.001 0.000 0.320 80 V C 0.723 176.873 176.094 0.094 0.000 1.442 80 V CA 0.084 62.422 62.300 0.064 0.000 1.097 80 V CB 0.324 32.117 31.823 -0.049 0.000 1.008 80 V HN 0.544 nan 8.190 nan 0.000 0.463 81 G N 0.323 109.235 108.800 0.186 0.000 2.636 81 G HA2 0.479 4.440 3.960 0.001 0.000 0.246 81 G HA3 0.479 4.440 3.960 0.001 0.000 0.246 81 G C -0.338 174.806 174.900 0.405 0.000 1.216 81 G CA 0.683 45.961 45.100 0.296 0.000 0.854 81 G HN 0.881 nan 8.290 nan 0.000 0.572 82 S N -1.214 114.713 115.700 0.378 0.000 2.595 82 S HA 0.205 4.675 4.470 0.001 0.000 0.270 82 S C 0.700 175.303 174.600 0.006 0.000 1.145 82 S CA -0.154 58.205 58.200 0.265 0.000 0.825 82 S CB 1.074 64.374 63.200 0.166 0.000 1.107 82 S HN 0.582 nan 8.310 nan 0.000 0.461 83 V N 2.085 121.827 119.914 -0.286 0.000 2.809 83 V HA 0.094 4.215 4.120 0.001 0.000 0.256 83 V C 1.096 177.150 176.094 -0.067 0.000 1.080 83 V CA 1.296 63.414 62.300 -0.304 0.000 1.102 83 V CB -0.783 30.797 31.823 -0.406 0.000 0.705 83 V HN 0.724 nan 8.190 nan 0.000 0.475 84 N N 1.274 119.960 118.700 -0.023 0.000 2.437 84 N HA 0.092 4.833 4.740 0.001 0.000 0.243 84 N C 0.541 176.060 175.510 0.015 0.000 1.041 84 N CA -0.248 52.806 53.050 0.007 0.000 0.940 84 N CB 1.333 39.822 38.487 0.003 0.000 1.133 84 N HN 0.142 nan 8.380 nan 0.000 0.506 85 L N 4.936 126.168 121.223 0.014 0.000 2.141 85 L HA 0.012 4.353 4.340 0.001 0.000 0.209 85 L C 1.702 178.534 176.870 -0.064 0.000 1.094 85 L CA 1.758 56.578 54.840 -0.033 0.000 0.763 85 L CB -0.209 41.839 42.059 -0.018 0.000 0.908 85 L HN 0.509 nan 8.230 nan 0.000 0.437 86 K N -0.559 119.821 120.400 -0.033 0.000 2.148 86 K HA -0.205 4.116 4.320 0.001 0.000 0.204 86 K C 2.023 178.602 176.600 -0.036 0.000 1.050 86 K CA 1.496 57.761 56.287 -0.035 0.000 0.942 86 K CB -0.118 32.370 32.500 -0.021 0.000 0.724 86 K HN 0.494 nan 8.250 nan 0.000 0.446 87 E N 0.833 121.019 120.200 -0.023 0.000 2.072 87 E HA -0.156 4.195 4.350 0.001 0.000 0.191 87 E C 1.954 178.541 176.600 -0.022 0.000 0.985 87 E CA 0.862 57.253 56.400 -0.015 0.000 0.801 87 E CB 0.012 29.715 29.700 0.005 0.000 0.750 87 E HN 0.285 nan 8.360 nan 0.000 0.452 88 A N 0.629 123.425 122.820 -0.039 0.000 1.902 88 A HA -0.133 4.187 4.320 0.001 0.000 0.217 88 A C 2.385 179.904 177.584 -0.108 0.000 1.181 88 A CA 1.393 53.383 52.037 -0.078 0.000 0.623 88 A CB -0.633 18.265 19.000 -0.171 0.000 0.818 88 A HN 0.224 nan 8.150 nan 0.000 0.443 89 V N 0.010 119.855 119.914 -0.115 0.000 2.358 89 V HA -0.264 3.857 4.120 0.001 0.000 0.246 89 V C 2.537 178.594 176.094 -0.061 0.000 1.047 89 V CA 2.292 64.531 62.300 -0.101 0.000 1.035 89 V CB -0.673 31.092 31.823 -0.095 0.000 0.658 89 V HN 0.800 nan 8.190 nan 0.000 0.452 90 E N 0.125 120.300 120.200 -0.042 0.000 2.058 90 E HA -0.232 4.119 4.350 0.001 0.000 0.194 90 E C 2.223 178.823 176.600 0.001 0.000 0.997 90 E CA 1.568 57.956 56.400 -0.019 0.000 0.801 90 E CB -0.155 29.530 29.700 -0.025 0.000 0.746 90 E HN 0.570 nan 8.360 nan 0.000 0.450 91 L N 0.043 121.264 121.223 -0.003 0.000 2.093 91 L HA -0.063 4.278 4.340 0.001 0.000 0.208 91 L C 2.639 179.466 176.870 -0.072 0.000 1.085 91 L CA 1.076 55.931 54.840 0.025 0.000 0.755 91 L CB -0.539 41.564 42.059 0.075 0.000 0.904 91 L HN 0.304 nan 8.230 nan 0.000 0.435 92 G N -0.074 108.668 108.800 -0.096 0.000 2.402 92 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 92 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 92 G C 1.699 176.532 174.900 -0.113 0.000 1.162 92 G CA 0.463 45.478 45.100 -0.143 0.000 0.777 92 G HN 0.278 nan 8.290 nan 0.000 0.539 93 K N -0.827 119.540 120.400 -0.054 0.000 2.026 93 K HA -0.085 4.236 4.320 0.001 0.000 0.208 93 K C 2.182 178.778 176.600 -0.007 0.000 1.048 93 K CA 1.191 57.461 56.287 -0.027 0.000 0.929 93 K CB -0.347 32.152 32.500 -0.001 0.000 0.713 93 K HN 0.365 nan 8.250 nan 0.000 0.439 94 Y N 1.416 121.651 120.300 -0.108 0.000 2.145 94 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 94 Y C 2.210 178.018 175.900 -0.152 0.000 1.145 94 Y CA 1.546 59.590 58.100 -0.094 0.000 1.148 94 Y CB -0.442 37.985 38.460 -0.056 0.000 0.981 94 Y HN 0.053 nan 8.280 nan 0.000 0.507 95 A N -0.942 121.692 122.820 -0.310 0.000 1.933 95 A HA -0.182 4.139 4.320 0.001 0.000 0.218 95 A C 2.228 179.682 177.584 -0.216 0.000 1.175 95 A CA 2.228 53.936 52.037 -0.548 0.000 0.628 95 A CB -1.315 17.059 19.000 -1.042 0.000 0.814 95 A HN 0.516 nan 8.150 nan 0.000 0.444 96 T N 0.034 114.486 114.554 -0.170 0.000 2.708 96 T HA -0.149 4.202 4.350 0.001 0.000 0.266 96 T C 1.746 176.397 174.700 -0.082 0.000 1.037 96 T CA 1.758 63.806 62.100 -0.088 0.000 1.146 96 T CB -0.275 68.549 68.868 -0.074 0.000 0.865 96 T HN 0.679 nan 8.240 nan 0.000 0.435 97 E N 0.488 120.617 120.200 -0.118 0.000 2.110 97 E HA -0.071 4.280 4.350 0.001 0.000 0.193 97 E C 1.857 178.371 176.600 -0.144 0.000 0.988 97 E CA 0.709 57.037 56.400 -0.119 0.000 0.804 97 E CB -0.172 29.454 29.700 -0.122 0.000 0.745 97 E HN 0.227 nan 8.360 nan 0.000 0.458 98 L N -0.854 120.250 121.223 -0.199 0.000 2.376 98 L HA 0.048 4.389 4.340 0.001 0.000 0.219 98 L C 1.576 178.396 176.870 -0.084 0.000 1.133 98 L CA 1.533 56.283 54.840 -0.149 0.000 0.816 98 L CB -0.219 41.763 42.059 -0.127 0.000 0.933 98 L HN 0.314 nan 8.230 nan 0.000 0.449 99 G N -3.217 105.553 108.800 -0.050 0.000 2.148 99 G HA2 -0.295 3.666 3.960 0.001 0.000 0.203 99 G HA3 -0.295 3.666 3.960 0.001 0.000 0.203 99 G C 0.089 174.940 174.900 -0.082 0.000 0.993 99 G CA -0.510 44.548 45.100 -0.071 0.000 0.661 99 G HN 0.147 nan 8.290 nan 0.000 0.518 100 Y N 1.518 121.743 120.300 -0.126 0.000 2.702 100 Y HA 0.145 4.696 4.550 0.001 0.000 0.336 100 Y C 1.810 177.669 175.900 -0.068 0.000 1.235 100 Y CA 0.880 58.918 58.100 -0.104 0.000 1.492 100 Y CB 0.541 38.896 38.460 -0.176 0.000 1.308 100 Y HN 0.153 nan 8.280 nan 0.000 0.589 101 D N 0.889 121.330 120.400 0.068 0.000 2.224 101 D HA -0.058 4.583 4.640 0.001 0.000 0.205 101 D C 0.388 176.723 176.300 0.058 0.000 0.965 101 D CA 1.224 55.257 54.000 0.055 0.000 0.852 101 D CB 0.055 40.898 40.800 0.073 0.000 0.947 101 D HN 0.470 nan 8.370 nan 0.000 0.494 102 C N -1.153 118.186 119.300 0.065 0.000 3.292 102 C HA 0.608 5.069 4.460 0.001 0.000 0.338 102 C C -1.330 173.651 174.990 -0.015 0.000 1.323 102 C CA -1.249 57.781 59.018 0.020 0.000 1.232 102 C CB 0.417 28.166 27.740 0.015 0.000 1.517 102 C HN 0.034 nan 8.230 nan 0.000 0.470 103 L N 2.677 123.879 121.223 -0.034 0.000 2.332 103 L HA 0.884 5.225 4.340 0.001 0.000 0.269 103 L C 0.525 177.391 176.870 -0.007 0.000 1.016 103 L CA -0.065 54.737 54.840 -0.063 0.000 0.809 103 L CB 1.948 43.970 42.059 -0.062 0.000 1.280 103 L HN 1.067 nan 8.230 nan 0.000 0.447 104 S N 0.174 115.891 115.700 0.029 0.000 2.588 104 S HA 0.930 5.401 4.470 0.001 0.000 0.275 104 S C -1.142 173.632 174.600 0.289 0.000 1.130 104 S CA -0.605 57.709 58.200 0.190 0.000 0.855 104 S CB 2.378 65.737 63.200 0.266 0.000 1.116 104 S HN 0.893 nan 8.310 nan 0.000 0.472 105 A N 1.353 124.474 122.820 0.502 0.000 2.491 105 A HA 0.663 4.984 4.320 0.001 0.000 0.293 105 A C -0.107 177.710 177.584 0.388 0.000 1.047 105 A CA -0.411 51.880 52.037 0.424 0.000 0.735 105 A CB 0.781 19.979 19.000 0.331 0.000 1.281 105 A HN 2.096 nan 8.150 nan 0.000 0.398 106 V N 0.643 120.518 119.914 -0.066 0.000 3.287 106 V HA 0.475 4.596 4.120 0.001 0.000 0.306 106 V C 0.605 176.644 176.094 -0.093 0.000 1.103 106 V CA 0.190 62.181 62.300 -0.516 0.000 1.159 106 V CB -0.087 31.468 31.823 -0.447 0.000 1.036 106 V HN 0.930 nan 8.190 nan 0.000 0.487 107 T N 4.650 119.128 114.554 -0.126 0.000 2.930 107 T HA 0.261 4.612 4.350 0.001 0.000 0.306 107 T C -2.181 172.325 174.700 -0.324 0.000 1.045 107 T CA -0.319 61.633 62.100 -0.246 0.000 1.134 107 T CB 0.315 69.130 68.868 -0.089 0.000 0.961 107 T HN 0.892 nan 8.240 nan 0.000 0.545 108 P HA 0.124 nan 4.420 nan 0.000 0.265 108 P C -0.688 176.577 177.300 -0.058 0.000 1.193 108 P CA -0.094 62.595 63.100 -0.685 0.000 0.765 108 P CB 0.222 31.057 31.700 -1.442 0.000 0.823 109 F N 1.273 121.252 119.950 0.047 0.000 2.790 109 F HA 0.506 5.034 4.527 0.001 0.000 0.386 109 F C 1.565 177.531 175.800 0.277 0.000 1.206 109 F CA -1.363 56.724 58.000 0.144 0.000 1.109 109 F CB -0.417 38.551 39.000 -0.053 0.000 1.469 109 F HN 0.411 nan 8.300 nan 0.000 0.513 110 Y N -1.183 119.250 120.300 0.222 0.000 2.777 110 Y HA -0.397 4.154 4.550 0.002 0.000 0.489 110 Y C -0.563 175.181 175.900 -0.259 0.000 1.088 110 Y CA 1.824 59.878 58.100 -0.076 0.000 2.968 110 Y CB -1.675 36.607 38.460 -0.297 0.000 0.892 110 Y HN 0.534 nan 8.280 nan 0.000 0.556 111 Y N 0.922 121.249 120.300 0.045 0.000 2.458 111 Y HA 0.453 5.004 4.550 0.001 0.000 0.322 111 Y C 0.418 176.075 175.900 -0.404 0.000 1.259 111 Y CA -0.578 57.328 58.100 -0.323 0.000 1.302 111 Y CB 0.689 38.764 38.460 -0.641 0.000 1.314 111 Y HN -0.021 nan 8.280 nan 0.000 0.509 112 K N 1.899 122.146 120.400 -0.255 0.000 2.267 112 K HA 0.356 4.677 4.320 0.001 0.000 0.282 112 K C -1.777 174.660 176.600 -0.271 0.000 1.078 112 K CA -0.097 56.098 56.287 -0.154 0.000 0.903 112 K CB 0.022 32.408 32.500 -0.189 0.000 1.111 112 K HN 0.441 nan 8.250 nan 0.000 0.475 113 F N 1.705 121.708 119.950 0.089 0.000 2.399 113 F HA 0.231 4.759 4.527 0.001 0.000 0.328 113 F C 1.021 176.849 175.800 0.046 0.000 1.084 113 F CA -0.486 57.531 58.000 0.028 0.000 1.053 113 F CB 1.537 40.517 39.000 -0.033 0.000 1.209 113 F HN 0.503 nan 8.300 nan 0.000 0.502 114 S N 1.908 117.726 115.700 0.196 0.000 2.624 114 S HA 0.152 4.623 4.470 0.001 0.000 0.263 114 S C 0.829 175.525 174.600 0.161 0.000 1.287 114 S CA -0.554 57.737 58.200 0.151 0.000 0.990 114 S CB 0.441 63.699 63.200 0.097 0.000 0.950 114 S HN 0.634 nan 8.310 nan 0.000 0.561 115 F N 2.585 122.576 119.950 0.068 0.000 2.102 115 F HA 0.123 4.651 4.527 0.002 0.000 0.298 115 F C -1.171 174.662 175.800 0.056 0.000 1.105 115 F CA 1.025 59.052 58.000 0.046 0.000 1.239 115 F CB -1.665 37.343 39.000 0.012 0.000 0.991 115 F HN 0.448 nan 8.300 nan 0.000 0.474 116 P HA -0.202 nan 4.420 nan 0.000 0.216 116 P C 1.253 178.461 177.300 -0.153 0.000 1.150 116 P CA 2.226 65.230 63.100 -0.161 0.000 0.843 116 P CB -0.112 31.589 31.700 0.002 0.000 0.787 117 E N -0.869 119.289 120.200 -0.070 0.000 2.072 117 E HA -0.127 4.224 4.350 0.001 0.000 0.191 117 E C 2.006 178.545 176.600 -0.101 0.000 0.985 117 E CA 0.836 57.228 56.400 -0.013 0.000 0.801 117 E CB -0.498 29.275 29.700 0.121 0.000 0.750 117 E HN 0.256 nan 8.360 nan 0.000 0.452 118 I N 1.136 121.582 120.570 -0.208 0.000 2.252 118 I HA -0.275 3.896 4.170 0.001 0.000 0.245 118 I C 2.569 178.577 176.117 -0.180 0.000 1.102 118 I CA 1.104 62.236 61.300 -0.280 0.000 1.385 118 I CB -0.179 37.700 38.000 -0.202 0.000 1.064 118 I HN 0.015 nan 8.210 nan 0.000 0.414 119 K N 0.317 120.494 120.400 -0.371 0.000 2.057 119 K HA -0.270 4.051 4.320 0.001 0.000 0.207 119 K C 2.410 179.013 176.600 0.005 0.000 1.049 119 K CA 1.443 57.618 56.287 -0.185 0.000 0.931 119 K CB -0.303 31.954 32.500 -0.406 0.000 0.714 119 K HN 0.391 nan 8.250 nan 0.000 0.440 120 H N -0.506 118.508 119.070 -0.094 0.000 2.387 120 H HA -0.197 4.360 4.556 0.001 0.000 0.299 120 H C 1.908 177.230 175.328 -0.010 0.000 1.090 120 H CA 1.922 57.948 56.048 -0.038 0.000 1.332 120 H CB -0.120 29.615 29.762 -0.046 0.000 1.386 120 H HN 0.390 nan 8.280 nan 0.000 0.516 121 Y N 0.800 120.971 120.300 -0.214 0.000 2.097 121 Y HA -0.319 4.232 4.550 0.002 0.000 0.282 121 Y C 1.981 177.704 175.900 -0.296 0.000 1.152 121 Y CA 2.079 59.983 58.100 -0.327 0.000 1.136 121 Y CB -0.881 37.310 38.460 -0.448 0.000 0.975 121 Y HN 0.093 nan 8.280 nan 0.000 0.498 122 Y N 0.878 121.193 120.300 0.025 0.000 2.200 122 Y HA -0.207 4.344 4.550 0.001 0.000 0.290 122 Y C 2.390 178.218 175.900 -0.119 0.000 1.137 122 Y CA 1.723 59.789 58.100 -0.057 0.000 1.163 122 Y CB -0.761 37.740 38.460 0.068 0.000 0.988 122 Y HN 0.204 nan 8.280 nan 0.000 0.518 123 D N -1.050 119.375 120.400 0.042 0.000 2.178 123 D HA -0.132 4.509 4.640 0.001 0.000 0.201 123 D C 2.060 178.282 176.300 -0.130 0.000 0.980 123 D CA 1.725 55.707 54.000 -0.029 0.000 0.842 123 D CB -0.434 40.350 40.800 -0.026 0.000 0.948 123 D HN 0.300 nan 8.370 nan 0.000 0.472 124 T N 0.951 115.341 114.554 -0.275 0.000 2.737 124 T HA -0.035 4.315 4.350 0.001 0.000 0.265 124 T C 2.245 176.820 174.700 -0.208 0.000 1.038 124 T CA 0.485 62.410 62.100 -0.292 0.000 1.144 124 T CB -0.122 68.486 68.868 -0.434 0.000 0.866 124 T HN 0.149 nan 8.240 nan 0.000 0.434 125 I N 0.656 121.081 120.570 -0.242 0.000 2.226 125 I HA -0.144 4.027 4.170 0.001 0.000 0.245 125 I C 2.224 178.277 176.117 -0.106 0.000 1.100 125 I CA 1.305 62.486 61.300 -0.198 0.000 1.374 125 I CB -0.448 37.398 38.000 -0.257 0.000 1.057 125 I HN 0.213 nan 8.210 nan 0.000 0.413 126 I N 0.775 121.306 120.570 -0.064 0.000 2.179 126 I HA -0.282 3.889 4.170 0.001 0.000 0.242 126 I C 2.811 178.906 176.117 -0.036 0.000 1.088 126 I CA 1.430 62.714 61.300 -0.027 0.000 1.357 126 I CB -0.484 37.522 38.000 0.009 0.000 1.051 126 I HN 0.183 nan 8.210 nan 0.000 0.409 127 A N 0.247 123.037 122.820 -0.048 0.000 1.933 127 A HA -0.172 4.149 4.320 0.001 0.000 0.218 127 A C 2.174 179.733 177.584 -0.043 0.000 1.175 127 A CA 1.444 53.457 52.037 -0.040 0.000 0.628 127 A CB -0.360 18.613 19.000 -0.045 0.000 0.814 127 A HN 0.353 nan 8.150 nan 0.000 0.444 128 E N -0.486 119.678 120.200 -0.061 0.000 2.285 128 E HA -0.081 4.270 4.350 0.001 0.000 0.194 128 E C 2.037 178.609 176.600 -0.047 0.000 0.997 128 E CA 1.578 57.946 56.400 -0.054 0.000 0.845 128 E CB -0.355 29.305 29.700 -0.068 0.000 0.782 128 E HN 0.847 nan 8.360 nan 0.000 0.491 129 T N -3.787 110.737 114.554 -0.051 0.000 3.034 129 T HA 0.276 4.627 4.350 0.001 0.000 0.248 129 T C 1.641 176.320 174.700 -0.035 0.000 1.040 129 T CA 0.786 62.858 62.100 -0.046 0.000 1.107 129 T CB 0.477 69.309 68.868 -0.060 0.000 0.932 129 T HN 0.179 nan 8.240 nan 0.000 0.474 130 G N 0.925 109.709 108.800 -0.028 0.000 2.159 130 G HA2 -0.231 3.730 3.960 0.001 0.000 0.256 130 G HA3 -0.231 3.730 3.960 0.001 0.000 0.256 130 G C 0.170 175.061 174.900 -0.015 0.000 0.977 130 G CA 0.233 45.322 45.100 -0.018 0.000 0.652 130 G HN 0.763 nan 8.290 nan 0.000 0.531 131 S N 0.500 116.188 115.700 -0.020 0.000 2.617 131 S HA 0.606 5.077 4.470 0.001 0.000 0.283 131 S C 0.455 175.055 174.600 -0.000 0.000 1.189 131 S CA -0.779 57.413 58.200 -0.014 0.000 1.036 131 S CB 0.973 64.155 63.200 -0.029 0.000 1.014 131 S HN 0.399 nan 8.310 nan 0.000 0.522 132 N N 1.072 119.777 118.700 0.009 0.000 2.399 132 N HA 0.402 5.143 4.740 0.001 0.000 0.250 132 N C -0.488 175.038 175.510 0.028 0.000 1.272 132 N CA -0.111 52.953 53.050 0.023 0.000 0.928 132 N CB 0.362 38.866 38.487 0.029 0.000 1.158 132 N HN 0.463 nan 8.380 nan 0.000 0.463 133 M N 0.981 120.609 119.600 0.046 0.000 2.386 133 M HA 0.510 4.991 4.480 0.001 0.000 0.293 133 M C -1.767 174.574 176.300 0.069 0.000 1.120 133 M CA -0.300 55.035 55.300 0.058 0.000 0.909 133 M CB 1.408 34.052 32.600 0.073 0.000 1.661 133 M HN 0.396 nan 8.290 nan 0.000 0.452 134 I N 5.397 126.006 120.570 0.065 0.000 2.339 134 I HA 0.514 4.685 4.170 0.001 0.000 0.290 134 I C -0.074 176.118 176.117 0.126 0.000 0.994 134 I CA -1.036 60.309 61.300 0.076 0.000 1.191 134 I CB 1.360 39.294 38.000 -0.110 0.000 1.343 134 I HN 0.670 nan 8.210 nan 0.000 0.458 135 V N 4.041 124.008 119.914 0.087 0.000 3.262 135 V HA 0.456 4.577 4.120 0.001 0.000 0.313 135 V C -0.848 175.416 176.094 0.283 0.000 1.070 135 V CA -0.395 61.924 62.300 0.033 0.000 1.049 135 V CB 1.243 32.855 31.823 -0.351 0.000 1.157 135 V HN 0.461 nan 8.190 nan 0.000 0.454 136 Y N -0.276 120.160 120.300 0.226 0.000 2.496 136 Y HA 0.550 5.100 4.550 0.001 0.000 0.331 136 Y C 1.103 177.091 175.900 0.146 0.000 1.140 136 Y CA -0.404 57.808 58.100 0.187 0.000 1.166 136 Y CB 1.739 40.304 38.460 0.176 0.000 1.249 136 Y HN 0.826 nan 8.280 nan 0.000 0.479 137 S N 2.264 118.071 115.700 0.180 0.000 2.599 137 S HA 0.039 4.510 4.470 0.001 0.000 0.303 137 S C -0.061 174.551 174.600 0.021 0.000 1.267 137 S CA 0.001 58.236 58.200 0.059 0.000 1.055 137 S CB -0.355 62.733 63.200 -0.185 0.000 0.790 137 S HN 0.351 nan 8.310 nan 0.000 0.500 138 I N 6.223 126.742 120.570 -0.085 0.000 2.452 138 I HA 0.173 4.344 4.170 0.001 0.000 0.287 138 I C -1.516 174.511 176.117 -0.149 0.000 1.079 138 I CA -1.777 59.443 61.300 -0.134 0.000 1.387 138 I CB 0.388 38.222 38.000 -0.276 0.000 1.404 138 I HN 0.413 nan 8.210 nan 0.000 0.522 139 P HA 0.165 nan 4.420 nan 0.000 0.274 139 P C -0.209 176.873 177.300 -0.364 0.000 1.246 139 P CA -0.269 62.524 63.100 -0.512 0.000 0.795 139 P CB 0.366 31.504 31.700 -0.936 0.000 1.006 140 F N -3.030 116.924 119.950 0.007 0.000 3.067 140 F HA -0.227 4.301 4.527 0.001 0.000 0.279 140 F C 0.398 176.198 175.800 0.000 0.000 0.945 140 F CA -0.127 57.876 58.000 0.004 0.000 0.948 140 F CB -2.236 36.769 39.000 0.007 0.000 0.898 140 F HN 0.140 nan 8.300 nan 0.000 0.746 141 L N 0.676 121.949 121.223 0.083 0.000 2.397 141 L HA 0.221 4.561 4.340 0.001 0.000 0.271 141 L C 1.626 178.534 176.870 0.064 0.000 1.148 141 L CA 0.477 55.347 54.840 0.050 0.000 0.825 141 L CB 1.215 43.280 42.059 0.010 0.000 1.117 141 L HN 0.423 nan 8.230 nan 0.000 0.456 142 T N -2.017 112.567 114.554 0.050 0.000 3.040 142 T HA 0.350 4.701 4.350 0.001 0.000 0.250 142 T C 0.528 175.255 174.700 0.045 0.000 1.058 142 T CA 0.199 62.329 62.100 0.049 0.000 0.988 142 T CB 0.392 69.284 68.868 0.040 0.000 0.993 142 T HN 0.734 nan 8.240 nan 0.000 0.519 143 G N -0.271 108.551 108.800 0.037 0.000 2.601 143 G HA2 0.459 4.419 3.960 0.001 0.000 0.291 143 G HA3 0.459 4.419 3.960 0.001 0.000 0.291 143 G C 0.101 175.014 174.900 0.021 0.000 1.456 143 G CA -0.253 44.873 45.100 0.042 0.000 0.804 143 G HN -0.080 nan 8.290 nan 0.000 0.499 144 V N 0.944 120.864 119.914 0.010 0.000 2.427 144 V HA -0.147 3.974 4.120 0.001 0.000 0.248 144 V C 2.630 178.699 176.094 -0.042 0.000 1.051 144 V CA 1.798 64.060 62.300 -0.063 0.000 1.048 144 V CB -0.463 31.199 31.823 -0.269 0.000 0.666 144 V HN 0.702 nan 8.190 nan 0.000 0.456 145 N N 0.030 118.720 118.700 -0.016 0.000 2.036 145 N HA -0.241 4.500 4.740 0.001 0.000 0.195 145 N C 1.888 177.387 175.510 -0.017 0.000 1.037 145 N CA 2.216 55.262 53.050 -0.007 0.000 0.855 145 N CB -0.280 38.213 38.487 0.010 0.000 1.033 145 N HN 0.473 nan 8.380 nan 0.000 0.423 146 M N 0.711 120.295 119.600 -0.026 0.000 2.117 146 M HA -0.089 4.392 4.480 0.001 0.000 0.262 146 M C 2.018 178.258 176.300 -0.100 0.000 1.065 146 M CA 1.806 57.066 55.300 -0.067 0.000 1.114 146 M CB -0.382 32.183 32.600 -0.057 0.000 1.361 146 M HN 0.088 nan 8.290 nan 0.000 0.408 147 G N 1.165 109.939 108.800 -0.042 0.000 2.459 147 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 147 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 147 G C 1.327 176.291 174.900 0.107 0.000 1.183 147 G CA 0.951 46.056 45.100 0.009 0.000 0.776 147 G HN 0.440 nan 8.290 nan 0.000 0.552 148 I N 1.028 121.661 120.570 0.104 0.000 2.286 148 I HA -0.084 4.087 4.170 0.001 0.000 0.248 148 I C 2.568 178.747 176.117 0.104 0.000 1.115 148 I CA 0.944 62.338 61.300 0.157 0.000 1.392 148 I CB -0.897 37.161 38.000 0.097 0.000 1.065 148 I HN 0.244 nan 8.210 nan 0.000 0.418 149 E N 1.180 121.378 120.200 -0.004 0.000 2.077 149 E HA -0.234 4.117 4.350 0.001 0.000 0.193 149 E C 2.081 178.562 176.600 -0.197 0.000 0.989 149 E CA 1.433 57.799 56.400 -0.057 0.000 0.800 149 E CB 0.038 29.687 29.700 -0.086 0.000 0.746 149 E HN 0.567 nan 8.360 nan 0.000 0.452 150 Q N -0.937 118.630 119.800 -0.389 0.000 2.079 150 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 150 Q C 2.205 177.894 176.000 -0.518 0.000 0.974 150 Q CA 1.276 56.592 55.803 -0.812 0.000 0.840 150 Q CB -0.189 27.858 28.738 -1.152 0.000 0.898 150 Q HN 0.254 nan 8.270 nan 0.000 0.430 151 F N 0.263 119.986 119.950 -0.378 0.000 2.171 151 F HA -0.110 4.418 4.527 0.001 0.000 0.300 151 F C 2.355 177.637 175.800 -0.862 0.000 1.090 151 F CA 1.358 58.966 58.000 -0.652 0.000 1.293 151 F CB -0.803 37.809 39.000 -0.646 0.000 1.013 151 F HN 0.141 nan 8.300 nan 0.000 0.486 152 G N -0.581 108.025 108.800 -0.323 0.000 2.442 152 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 152 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 152 G C 1.580 176.409 174.900 -0.119 0.000 1.141 152 G CA 0.887 45.837 45.100 -0.250 0.000 0.763 152 G HN 0.359 nan 8.290 nan 0.000 0.554 153 E N -0.152 120.017 120.200 -0.052 0.000 2.107 153 E HA 0.038 4.389 4.350 0.001 0.000 0.191 153 E C 2.597 179.274 176.600 0.129 0.000 0.982 153 E CA 0.239 56.700 56.400 0.102 0.000 0.809 153 E CB -0.119 29.738 29.700 0.263 0.000 0.756 153 E HN 0.390 nan 8.360 nan 0.000 0.459 154 L N 0.365 121.638 121.223 0.083 0.000 2.056 154 L HA -0.144 4.197 4.340 0.001 0.000 0.207 154 L C 0.650 177.600 176.870 0.134 0.000 1.078 154 L CA 0.664 55.550 54.840 0.077 0.000 0.749 154 L CB -0.198 41.839 42.059 -0.036 0.000 0.901 154 L HN 0.156 nan 8.230 nan 0.000 0.433 155 Y N 0.777 121.013 120.300 -0.107 0.000 2.636 155 Y HA 0.170 4.721 4.550 0.002 0.000 0.334 155 Y C 0.986 176.818 175.900 -0.112 0.000 1.286 155 Y CA -0.655 57.304 58.100 -0.236 0.000 1.688 155 Y CB -0.614 37.403 38.460 -0.739 0.000 1.662 155 Y HN 0.062 nan 8.280 nan 0.000 0.465 156 K N -0.174 120.309 120.400 0.139 0.000 2.574 156 K HA 0.053 4.374 4.320 0.001 0.000 0.215 156 K C 0.194 176.868 176.600 0.123 0.000 1.485 156 K CA -0.179 56.184 56.287 0.126 0.000 1.006 156 K CB 0.714 33.280 32.500 0.109 0.000 1.254 156 K HN 0.123 nan 8.250 nan 0.000 0.580 157 N N 2.958 121.738 118.700 0.133 0.000 2.408 157 N HA 0.084 4.825 4.740 0.001 0.000 0.257 157 N C -1.921 173.663 175.510 0.123 0.000 1.064 157 N CA -1.681 51.435 53.050 0.111 0.000 0.952 157 N CB 1.383 39.931 38.487 0.103 0.000 1.093 157 N HN -0.082 nan 8.380 nan 0.000 0.490 158 P HA -0.068 nan 4.420 nan 0.000 0.228 158 P C 0.224 177.558 177.300 0.057 0.000 1.151 158 P CA 1.052 64.200 63.100 0.080 0.000 0.770 158 P CB 0.424 32.157 31.700 0.055 0.000 0.786 159 K N -0.414 120.022 120.400 0.059 0.000 2.444 159 K HA 0.143 4.464 4.320 0.001 0.000 0.193 159 K C 0.294 176.931 176.600 0.061 0.000 1.024 159 K CA -0.027 56.287 56.287 0.045 0.000 1.077 159 K CB 0.306 32.827 32.500 0.035 0.000 0.833 159 K HN 0.014 nan 8.250 nan 0.000 0.517 160 V N 2.648 122.620 119.914 0.097 0.000 2.408 160 V HA 0.051 4.172 4.120 0.001 0.000 0.267 160 V C 1.238 177.396 176.094 0.106 0.000 1.047 160 V CA 0.050 62.427 62.300 0.128 0.000 0.937 160 V CB 0.943 32.894 31.823 0.214 0.000 0.999 160 V HN 0.245 nan 8.190 nan 0.000 0.472 161 L N 4.187 125.471 121.223 0.102 0.000 2.307 161 L HA 0.415 4.755 4.340 0.001 0.000 0.211 161 L C 1.217 178.144 176.870 0.095 0.000 1.099 161 L CA 1.048 55.925 54.840 0.062 0.000 0.816 161 L CB -0.179 41.975 42.059 0.159 0.000 0.952 161 L HN 0.867 nan 8.230 nan 0.000 0.455 162 G N -0.830 108.112 108.800 0.236 0.000 2.368 162 G HA2 0.263 4.224 3.960 0.001 0.000 0.269 162 G HA3 0.263 4.224 3.960 0.001 0.000 0.269 162 G C -2.009 173.167 174.900 0.459 0.000 1.291 162 G CA 0.055 45.334 45.100 0.299 0.000 0.903 162 G HN -0.216 nan 8.290 nan 0.000 0.483 163 V N -0.053 120.137 119.914 0.459 0.000 2.925 163 V HA 0.793 4.914 4.120 0.001 0.000 0.311 163 V C -0.746 175.565 176.094 0.361 0.000 1.104 163 V CA -0.883 61.648 62.300 0.385 0.000 0.954 163 V CB 1.926 33.977 31.823 0.379 0.000 1.022 163 V HN 0.845 nan 8.190 nan 0.000 0.427 164 K N 5.224 125.667 120.400 0.072 0.000 2.250 164 K HA 0.304 4.625 4.320 0.001 0.000 0.280 164 K C -1.256 175.271 176.600 -0.122 0.000 1.098 164 K CA -0.362 55.829 56.287 -0.160 0.000 0.916 164 K CB 0.322 32.412 32.500 -0.683 0.000 1.209 164 K HN 0.632 nan 8.250 nan 0.000 0.461 165 F N 3.692 123.541 119.950 -0.168 0.000 2.404 165 F HA 0.070 4.598 4.527 0.001 0.000 0.358 165 F C 1.208 176.825 175.800 -0.305 0.000 1.120 165 F CA 0.153 58.071 58.000 -0.137 0.000 1.144 165 F CB 1.117 40.077 39.000 -0.068 0.000 1.133 165 F HN 0.585 nan 8.300 nan 0.000 0.495 166 T N 1.853 116.302 114.554 -0.174 0.000 2.971 166 T HA 0.418 4.769 4.350 0.001 0.000 0.252 166 T C 0.771 175.579 174.700 0.180 0.000 1.022 166 T CA 0.207 62.289 62.100 -0.029 0.000 0.980 166 T CB -0.077 68.780 68.868 -0.019 0.000 1.044 166 T HN 0.552 nan 8.240 nan 0.000 0.501 167 A N 1.229 123.996 122.820 -0.089 0.000 2.511 167 A HA 0.571 4.892 4.320 0.001 0.000 0.242 167 A C 1.129 178.792 177.584 0.131 0.000 1.069 167 A CA 0.038 52.036 52.037 -0.065 0.000 0.763 167 A CB -0.257 18.562 19.000 -0.303 0.000 1.001 167 A HN 0.563 nan 8.150 nan 0.000 0.498 168 G N 1.481 110.290 108.800 0.014 0.000 3.458 168 G HA2 0.407 4.368 3.960 0.001 0.000 0.256 168 G HA3 0.407 4.368 3.960 0.001 0.000 0.256 168 G C -0.359 174.461 174.900 -0.134 0.000 0.938 168 G CA 0.088 45.094 45.100 -0.157 0.000 1.890 168 G HN 0.690 nan 8.290 nan 0.000 0.639 169 D N 0.688 121.028 120.400 -0.101 0.000 2.346 169 D HA 0.223 4.864 4.640 0.001 0.000 0.255 169 D C 0.496 176.809 176.300 0.021 0.000 1.276 169 D CA -0.857 53.164 54.000 0.035 0.000 0.941 169 D CB 0.442 41.319 40.800 0.129 0.000 1.199 169 D HN 0.111 nan 8.370 nan 0.000 0.537 170 F N 1.636 121.673 119.950 0.145 0.000 2.558 170 F HA -0.064 4.463 4.527 0.000 0.000 0.298 170 F C 1.684 177.568 175.800 0.139 0.000 1.119 170 F CA 0.208 58.256 58.000 0.081 0.000 1.451 170 F CB -0.015 38.994 39.000 0.015 0.000 1.091 170 F HN 0.423 nan 8.300 nan 0.000 0.563 171 Y N 0.696 121.100 120.300 0.174 0.000 2.184 171 Y HA -0.183 4.369 4.550 0.002 0.000 0.290 171 Y C 2.156 178.123 175.900 0.111 0.000 1.129 171 Y CA 1.150 59.321 58.100 0.118 0.000 1.144 171 Y CB -0.850 37.667 38.460 0.096 0.000 0.995 171 Y HN 0.067 nan 8.280 nan 0.000 0.513 172 L N 0.256 121.495 121.223 0.027 0.000 2.042 172 L HA -0.172 4.169 4.340 0.001 0.000 0.210 172 L C 2.387 179.290 176.870 0.055 0.000 1.076 172 L CA 1.722 56.560 54.840 -0.003 0.000 0.749 172 L CB -1.127 41.043 42.059 0.184 0.000 0.893 172 L HN 0.427 nan 8.230 nan 0.000 0.432 173 L N -0.626 120.604 121.223 0.012 0.000 2.012 173 L HA -0.223 4.118 4.340 0.001 0.000 0.210 173 L C 2.678 179.470 176.870 -0.130 0.000 1.073 173 L CA 1.916 56.563 54.840 -0.322 0.000 0.748 173 L CB -0.573 41.172 42.059 -0.523 0.000 0.891 173 L HN 0.445 nan 8.230 nan 0.000 0.431 174 E N 0.076 120.275 120.200 -0.001 0.000 2.085 174 E HA -0.256 4.094 4.350 0.001 0.000 0.194 174 E C 2.225 178.821 176.600 -0.007 0.000 0.994 174 E CA 1.230 57.644 56.400 0.023 0.000 0.801 174 E CB -0.042 29.721 29.700 0.105 0.000 0.743 174 E HN 0.416 nan 8.360 nan 0.000 0.453 175 R N 0.318 120.793 120.500 -0.042 0.000 2.081 175 R HA -0.142 4.198 4.340 0.001 0.000 0.235 175 R C 2.516 178.793 176.300 -0.038 0.000 1.131 175 R CA 0.815 56.872 56.100 -0.071 0.000 0.960 175 R CB -0.983 29.204 30.300 -0.189 0.000 0.856 175 R HN 0.244 nan 8.270 nan 0.000 0.436 176 L N 1.433 122.635 121.223 -0.036 0.000 2.056 176 L HA -0.104 4.237 4.340 0.001 0.000 0.207 176 L C 2.163 179.050 176.870 0.027 0.000 1.078 176 L CA 1.815 56.652 54.840 -0.004 0.000 0.749 176 L CB -0.409 41.581 42.059 -0.115 0.000 0.901 176 L HN -0.102 nan 8.230 nan 0.000 0.433 177 K N -0.036 120.349 120.400 -0.025 0.000 2.148 177 K HA -0.182 4.139 4.320 0.001 0.000 0.204 177 K C 2.198 178.793 176.600 -0.009 0.000 1.050 177 K CA 1.467 57.744 56.287 -0.016 0.000 0.942 177 K CB -0.173 32.298 32.500 -0.048 0.000 0.724 177 K HN 0.319 nan 8.250 nan 0.000 0.446 178 K N -0.636 119.751 120.400 -0.023 0.000 2.031 178 K HA -0.029 4.292 4.320 0.001 0.000 0.205 178 K C 1.886 178.435 176.600 -0.084 0.000 1.049 178 K CA 1.198 57.462 56.287 -0.039 0.000 0.939 178 K CB -0.181 32.300 32.500 -0.030 0.000 0.717 178 K HN 0.138 nan 8.250 nan 0.000 0.438 179 A N 0.011 122.757 122.820 -0.123 0.000 1.930 179 A HA -0.086 4.235 4.320 0.001 0.000 0.217 179 A C 0.254 177.483 177.584 -0.592 0.000 1.175 179 A CA 1.009 52.837 52.037 -0.347 0.000 0.627 179 A CB -0.171 18.626 19.000 -0.339 0.000 0.815 179 A HN 0.388 nan 8.150 nan 0.000 0.443 180 Y N -0.689 119.654 120.300 0.073 0.000 2.658 180 Y HA 0.288 4.838 4.550 0.001 0.000 0.362 180 Y C -1.844 174.124 175.900 0.114 0.000 1.017 180 Y CA -2.331 55.850 58.100 0.134 0.000 1.134 180 Y CB 0.935 39.505 38.460 0.184 0.000 1.144 180 Y HN 0.222 nan 8.280 nan 0.000 0.655 181 P HA -0.128 nan 4.420 nan 0.000 0.220 181 P C 0.461 177.783 177.300 0.036 0.000 1.148 181 P CA 1.417 64.549 63.100 0.054 0.000 0.803 181 P CB 0.584 32.291 31.700 0.011 0.000 0.782 182 N N -1.250 117.488 118.700 0.064 0.000 2.412 182 N HA -0.027 4.714 4.740 0.001 0.000 0.184 182 N C 0.209 175.601 175.510 -0.196 0.000 1.101 182 N CA 0.375 53.389 53.050 -0.060 0.000 0.881 182 N CB -0.353 38.089 38.487 -0.076 0.000 0.969 182 N HN 0.386 nan 8.380 nan 0.000 0.459 183 H N 0.118 119.122 119.070 -0.111 0.000 2.487 183 H HA 0.351 4.908 4.556 0.002 0.000 0.333 183 H C 0.292 175.501 175.328 -0.199 0.000 1.114 183 H CA -0.318 55.589 56.048 -0.236 0.000 1.310 183 H CB 1.148 30.615 29.762 -0.492 0.000 1.462 183 H HN -0.104 nan 8.280 nan 0.000 0.516 184 L N 3.531 124.646 121.223 -0.180 0.000 2.399 184 L HA 0.388 4.729 4.340 0.001 0.000 0.266 184 L C -0.141 176.507 176.870 -0.370 0.000 1.114 184 L CA -0.280 54.311 54.840 -0.415 0.000 0.804 184 L CB 0.709 42.274 42.059 -0.823 0.000 1.146 184 L HN 0.454 nan 8.230 nan 0.000 0.451 185 I N 0.644 120.928 120.570 -0.478 0.000 2.499 185 I HA 0.293 4.463 4.170 0.001 0.000 0.288 185 I C -1.033 174.886 176.117 -0.330 0.000 1.048 185 I CA -0.402 60.762 61.300 -0.228 0.000 1.062 185 I CB 1.852 39.765 38.000 -0.146 0.000 1.238 185 I HN 0.441 nan 8.210 nan 0.000 0.426 186 W N 4.780 126.048 121.300 -0.053 0.000 2.429 186 W HA 0.606 5.267 4.660 0.001 0.000 0.314 186 W C 0.131 176.571 176.519 -0.132 0.000 1.062 186 W CA -0.901 56.387 57.345 -0.096 0.000 1.211 186 W CB 1.956 31.302 29.460 -0.191 0.000 1.305 186 W HN 0.457 nan 8.180 nan 0.000 0.476 187 A N 1.664 124.531 122.820 0.079 0.000 2.477 187 A HA 0.489 4.810 4.320 0.001 0.000 0.246 187 A C 0.922 178.296 177.584 -0.350 0.000 1.078 187 A CA 0.271 52.210 52.037 -0.164 0.000 0.770 187 A CB 0.258 19.342 19.000 0.140 0.000 1.011 187 A HN 0.835 nan 8.150 nan 0.000 0.494 188 G N 1.327 109.606 108.800 -0.868 0.000 4.044 188 G HA2 0.501 4.462 3.960 0.001 0.000 0.297 188 G HA3 0.501 4.462 3.960 0.001 0.000 0.297 188 G C -0.380 174.271 174.900 -0.415 0.000 1.101 188 G CA -0.241 44.541 45.100 -0.531 0.000 0.884 188 G HN 0.746 nan 8.290 nan 0.000 0.538 189 F N -0.872 119.137 119.950 0.097 0.000 2.949 189 F HA 0.367 4.895 4.527 0.002 0.000 0.376 189 F C -0.015 175.862 175.800 0.128 0.000 1.205 189 F CA -1.436 56.620 58.000 0.095 0.000 1.155 189 F CB 0.968 40.040 39.000 0.120 0.000 1.495 189 F HN -0.154 nan 8.300 nan 0.000 0.551 190 D N 1.232 121.770 120.400 0.230 0.000 2.182 190 D HA -0.203 4.438 4.640 0.001 0.000 0.201 190 D C 1.954 178.415 176.300 0.269 0.000 0.986 190 D CA 1.646 55.793 54.000 0.244 0.000 0.847 190 D CB 0.050 40.887 40.800 0.062 0.000 0.942 190 D HN 0.728 nan 8.370 nan 0.000 0.467 191 E N 0.032 120.362 120.200 0.217 0.000 2.511 191 E HA -0.074 4.277 4.350 0.001 0.000 0.196 191 E C 1.043 177.743 176.600 0.168 0.000 1.066 191 E CA 0.303 56.801 56.400 0.163 0.000 0.871 191 E CB -0.154 29.614 29.700 0.113 0.000 0.863 191 E HN 0.346 nan 8.360 nan 0.000 0.520 192 M N 0.546 120.295 119.600 0.249 0.000 2.692 192 M HA 0.297 4.778 4.480 0.001 0.000 0.372 192 M C 1.449 177.948 176.300 0.332 0.000 1.192 192 M CA -0.235 55.193 55.300 0.213 0.000 0.928 192 M CB 0.505 33.138 32.600 0.054 0.000 1.366 192 M HN 0.024 nan 8.290 nan 0.000 0.517 193 M N 0.745 120.540 119.600 0.326 0.000 2.086 193 M HA -0.198 4.283 4.480 0.001 0.000 0.261 193 M C 1.892 178.326 176.300 0.222 0.000 1.067 193 M CA 1.901 57.406 55.300 0.342 0.000 1.116 193 M CB 0.075 32.871 32.600 0.326 0.000 1.348 193 M HN 0.459 nan 8.290 nan 0.000 0.407 194 L N 1.613 122.901 121.223 0.108 0.000 1.970 194 L HA -0.089 4.252 4.340 0.001 0.000 0.212 194 L C -0.888 175.946 176.870 -0.060 0.000 1.071 194 L CA 2.350 57.196 54.840 0.010 0.000 0.751 194 L CB -2.108 39.928 42.059 -0.038 0.000 0.889 194 L HN 0.171 nan 8.230 nan 0.000 0.432 195 P HA -0.143 nan 4.420 nan 0.000 0.218 195 P C 1.416 178.521 177.300 -0.326 0.000 1.149 195 P CA 2.030 64.901 63.100 -0.382 0.000 0.817 195 P CB -0.197 31.072 31.700 -0.719 0.000 0.785 196 A N 0.718 123.552 122.820 0.023 0.000 1.898 196 A HA -0.001 4.320 4.320 0.001 0.000 0.216 196 A C 2.492 180.164 177.584 0.146 0.000 1.181 196 A CA 2.013 54.244 52.037 0.323 0.000 0.620 196 A CB -1.502 17.876 19.000 0.631 0.000 0.819 196 A HN 0.224 nan 8.150 nan 0.000 0.442 197 A N 0.229 123.110 122.820 0.102 0.000 2.015 197 A HA -0.036 4.285 4.320 0.001 0.000 0.219 197 A C 2.428 179.949 177.584 -0.104 0.000 1.163 197 A CA 2.014 54.036 52.037 -0.025 0.000 0.646 197 A CB -0.848 18.091 19.000 -0.101 0.000 0.806 197 A HN 1.003 nan 8.150 nan 0.000 0.448 198 S N -0.388 115.254 115.700 -0.097 0.000 2.447 198 S HA 0.010 4.481 4.470 0.001 0.000 0.233 198 S C 1.428 175.972 174.600 -0.093 0.000 1.006 198 S CA 1.195 59.327 58.200 -0.114 0.000 0.957 198 S CB -0.441 62.678 63.200 -0.134 0.000 0.773 198 S HN 0.442 nan 8.310 nan 0.000 0.507 199 L N 0.838 122.021 121.223 -0.066 0.000 2.628 199 L HA 0.370 4.711 4.340 0.001 0.000 0.229 199 L C 1.543 178.387 176.870 -0.043 0.000 1.137 199 L CA 0.268 55.085 54.840 -0.039 0.000 0.909 199 L CB -0.193 41.870 42.059 0.007 0.000 1.137 199 L HN 0.587 nan 8.230 nan 0.000 0.470 200 G N 0.849 109.612 108.800 -0.061 0.000 2.142 200 G HA2 -0.246 3.715 3.960 0.001 0.000 0.225 200 G HA3 -0.246 3.715 3.960 0.001 0.000 0.225 200 G C 0.322 175.189 174.900 -0.056 0.000 1.015 200 G CA 0.106 45.161 45.100 -0.074 0.000 0.716 200 G HN 0.209 nan 8.290 nan 0.000 0.508 201 V N -2.444 117.465 119.914 -0.008 0.000 3.032 201 V HA 0.349 4.470 4.120 0.001 0.000 0.307 201 V C 1.127 177.252 176.094 0.050 0.000 1.097 201 V CA 0.774 63.079 62.300 0.008 0.000 1.191 201 V CB 0.951 32.830 31.823 0.093 0.000 0.964 201 V HN 0.189 nan 8.190 nan 0.000 0.494 202 D N 2.173 122.516 120.400 -0.095 0.000 2.354 202 D HA 0.334 4.975 4.640 0.001 0.000 0.209 202 D C 0.732 177.021 176.300 -0.019 0.000 1.015 202 D CA 1.382 55.316 54.000 -0.109 0.000 0.867 202 D CB 1.067 41.621 40.800 -0.409 0.000 0.933 202 D HN 0.990 nan 8.370 nan 0.000 0.520 203 G N -0.118 108.644 108.800 -0.064 0.000 2.340 203 G HA2 0.526 4.487 3.960 0.001 0.000 0.299 203 G HA3 0.526 4.487 3.960 0.001 0.000 0.299 203 G C -1.956 172.948 174.900 0.006 0.000 1.291 203 G CA -0.095 44.915 45.100 -0.150 0.000 0.841 203 G HN 0.187 nan 8.290 nan 0.000 0.500 204 A N -0.722 122.166 122.820 0.113 0.000 2.520 204 A HA 0.796 5.117 4.320 0.001 0.000 0.298 204 A C -1.322 176.487 177.584 0.376 0.000 1.051 204 A CA -0.474 51.707 52.037 0.239 0.000 0.690 204 A CB 1.282 20.428 19.000 0.245 0.000 1.281 204 A HN 0.907 nan 8.150 nan 0.000 0.402 205 I N 1.689 122.370 120.570 0.185 0.000 2.389 205 I HA 0.644 4.815 4.170 0.001 0.000 0.288 205 I C 0.519 176.556 176.117 -0.132 0.000 0.999 205 I CA -0.167 61.141 61.300 0.012 0.000 1.129 205 I CB 2.235 39.966 38.000 -0.448 0.000 1.288 205 I HN 0.825 nan 8.210 nan 0.000 0.444 206 G N 2.277 110.893 108.800 -0.305 0.000 2.733 206 G HA2 0.359 4.320 3.960 0.001 0.000 0.297 206 G HA3 0.359 4.320 3.960 0.001 0.000 0.297 206 G C 0.271 174.821 174.900 -0.583 0.000 1.422 206 G CA -0.126 44.482 45.100 -0.819 0.000 0.942 206 G HN 0.578 nan 8.290 nan 0.000 0.510 207 S N -0.590 114.909 115.700 -0.335 0.000 2.406 207 S HA -0.125 4.346 4.470 0.001 0.000 0.228 207 S C 2.175 176.714 174.600 -0.101 0.000 1.020 207 S CA 2.037 60.171 58.200 -0.111 0.000 0.965 207 S CB -0.457 62.778 63.200 0.058 0.000 0.798 207 S HN 1.197 nan 8.310 nan 0.000 0.488 208 T N -1.399 113.035 114.554 -0.200 0.000 3.160 208 T HA 0.173 4.524 4.350 0.001 0.000 0.257 208 T C 1.038 175.830 174.700 0.153 0.000 1.147 208 T CA 0.045 62.137 62.100 -0.014 0.000 1.064 208 T CB -0.750 68.133 68.868 0.025 0.000 0.949 208 T HN 0.277 nan 8.240 nan 0.000 0.526 209 F N 2.329 122.328 119.950 0.082 0.000 2.502 209 F HA 0.241 4.769 4.527 0.001 0.000 0.298 209 F C 2.134 177.984 175.800 0.083 0.000 1.111 209 F CA -0.890 57.152 58.000 0.070 0.000 1.445 209 F CB -1.201 37.831 39.000 0.054 0.000 1.081 209 F HN 0.274 nan 8.300 nan 0.000 0.558 210 N N 0.598 119.439 118.700 0.236 0.000 2.289 210 N HA -0.110 4.631 4.740 0.001 0.000 0.184 210 N C 1.803 177.470 175.510 0.262 0.000 1.016 210 N CA 1.934 55.113 53.050 0.214 0.000 0.872 210 N CB 0.197 38.770 38.487 0.144 0.000 0.973 210 N HN 0.390 nan 8.380 nan 0.000 0.433 211 V N -3.954 116.095 119.914 0.225 0.000 3.480 211 V HA 0.312 4.433 4.120 0.001 0.000 0.263 211 V C 0.795 177.010 176.094 0.202 0.000 1.442 211 V CA 0.109 62.547 62.300 0.231 0.000 1.053 211 V CB 0.181 32.098 31.823 0.157 0.000 0.846 211 V HN -0.051 nan 8.190 nan 0.000 0.440 212 N N 1.397 120.220 118.700 0.204 0.000 2.328 212 N HA 0.325 5.066 4.740 0.001 0.000 0.247 212 N C 1.552 177.161 175.510 0.165 0.000 1.165 212 N CA 0.687 53.845 53.050 0.181 0.000 0.873 212 N CB 0.633 39.233 38.487 0.187 0.000 1.125 212 N HN 0.420 nan 8.380 nan 0.000 0.513 213 G N -0.516 108.364 108.800 0.133 0.000 2.442 213 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 213 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 213 G C 1.409 176.288 174.900 -0.036 0.000 1.141 213 G CA 1.064 46.178 45.100 0.024 0.000 0.763 213 G HN 0.227 nan 8.290 nan 0.000 0.554 214 V N 0.716 120.630 119.914 0.001 0.000 2.255 214 V HA -0.223 3.898 4.120 0.001 0.000 0.247 214 V C 2.935 179.031 176.094 0.003 0.000 1.051 214 V CA 2.235 64.533 62.300 -0.004 0.000 1.018 214 V CB -0.522 31.310 31.823 0.015 0.000 0.641 214 V HN 0.327 nan 8.190 nan 0.000 0.445 215 R N -0.114 120.405 120.500 0.031 0.000 2.096 215 R HA -0.104 4.237 4.340 0.001 0.000 0.235 215 R C 2.448 178.759 176.300 0.018 0.000 1.127 215 R CA 1.369 57.492 56.100 0.039 0.000 0.968 215 R CB -0.636 29.704 30.300 0.067 0.000 0.861 215 R HN 0.550 nan 8.270 nan 0.000 0.440 216 A N 1.387 124.195 122.820 -0.019 0.000 1.908 216 A HA -0.233 4.088 4.320 0.001 0.000 0.218 216 A C 2.155 179.660 177.584 -0.132 0.000 1.181 216 A CA 1.599 53.558 52.037 -0.129 0.000 0.627 216 A CB -0.521 18.181 19.000 -0.497 0.000 0.818 216 A HN 0.262 nan 8.150 nan 0.000 0.445 217 R N -0.516 119.906 120.500 -0.130 0.000 2.081 217 R HA -0.176 4.164 4.340 0.001 0.000 0.235 217 R C 2.346 178.669 176.300 0.038 0.000 1.131 217 R CA 1.798 57.867 56.100 -0.052 0.000 0.960 217 R CB -0.320 29.943 30.300 -0.061 0.000 0.856 217 R HN 0.703 nan 8.270 nan 0.000 0.436 218 Q N 0.210 120.021 119.800 0.019 0.000 2.050 218 Q HA -0.167 4.174 4.340 0.001 0.000 0.202 218 Q C 2.211 178.235 176.000 0.040 0.000 0.980 218 Q CA 1.985 57.804 55.803 0.028 0.000 0.840 218 Q CB -0.161 28.589 28.738 0.020 0.000 0.898 218 Q HN 0.407 nan 8.270 nan 0.000 0.424 219 I N -0.135 120.467 120.570 0.052 0.000 2.163 219 I HA -0.290 3.881 4.170 0.001 0.000 0.243 219 I C 2.133 178.301 176.117 0.084 0.000 1.085 219 I CA 1.184 62.520 61.300 0.059 0.000 1.347 219 I CB -0.286 37.761 38.000 0.079 0.000 1.044 219 I HN 0.154 nan 8.210 nan 0.000 0.408 220 F N 1.702 121.630 119.950 -0.036 0.000 2.102 220 F HA -0.230 4.298 4.527 0.001 0.000 0.298 220 F C 2.504 178.286 175.800 -0.031 0.000 1.105 220 F CA 1.882 59.864 58.000 -0.030 0.000 1.239 220 F CB -0.245 38.727 39.000 -0.047 0.000 0.991 220 F HN 0.045 nan 8.300 nan 0.000 0.474 221 E N 0.072 120.310 120.200 0.063 0.000 2.072 221 E HA -0.190 4.161 4.350 0.001 0.000 0.191 221 E C 2.332 178.886 176.600 -0.077 0.000 0.985 221 E CA 1.399 57.782 56.400 -0.028 0.000 0.801 221 E CB -0.334 29.386 29.700 0.033 0.000 0.750 221 E HN 0.424 nan 8.360 nan 0.000 0.452 222 L N 0.719 121.913 121.223 -0.047 0.000 2.083 222 L HA -0.169 4.172 4.340 0.001 0.000 0.209 222 L C 2.547 179.365 176.870 -0.086 0.000 1.083 222 L CA 1.194 56.001 54.840 -0.054 0.000 0.752 222 L CB -0.518 41.521 42.059 -0.032 0.000 0.899 222 L HN 0.165 nan 8.230 nan 0.000 0.433 223 T N -0.815 113.672 114.554 -0.113 0.000 2.777 223 T HA -0.129 4.222 4.350 0.001 0.000 0.266 223 T C 1.892 176.484 174.700 -0.180 0.000 1.040 223 T CA 0.907 62.923 62.100 -0.139 0.000 1.141 223 T CB -0.052 68.730 68.868 -0.143 0.000 0.868 223 T HN 0.126 nan 8.240 nan 0.000 0.444 224 K N 1.715 121.961 120.400 -0.257 0.000 2.209 224 K HA 0.152 4.473 4.320 0.001 0.000 0.204 224 K C 2.166 178.676 176.600 -0.151 0.000 1.048 224 K CA 0.911 57.050 56.287 -0.247 0.000 0.940 224 K CB -0.578 31.721 32.500 -0.334 0.000 0.729 224 K HN 0.391 nan 8.250 nan 0.000 0.451 225 A N 0.024 122.772 122.820 -0.120 0.000 2.251 225 A HA 0.289 4.610 4.320 0.001 0.000 0.209 225 A C 1.344 178.885 177.584 -0.072 0.000 1.187 225 A CA 0.913 52.901 52.037 -0.082 0.000 0.823 225 A CB -0.246 18.715 19.000 -0.064 0.000 0.846 225 A HN 0.347 nan 8.150 nan 0.000 0.486 226 G N -0.379 108.372 108.800 -0.082 0.000 2.143 226 G HA2 -0.227 3.734 3.960 0.001 0.000 0.249 226 G HA3 -0.227 3.734 3.960 0.001 0.000 0.249 226 G C 0.138 175.003 174.900 -0.058 0.000 0.981 226 G CA 0.349 45.407 45.100 -0.069 0.000 0.665 226 G HN 0.356 nan 8.290 nan 0.000 0.528 227 K N 1.009 121.375 120.400 -0.057 0.000 2.518 227 K HA 0.448 4.769 4.320 0.001 0.000 0.244 227 K C 1.753 178.324 176.600 -0.050 0.000 1.232 227 K CA -0.429 55.830 56.287 -0.046 0.000 1.189 227 K CB 0.022 32.500 32.500 -0.038 0.000 1.737 227 K HN 0.417 nan 8.250 nan 0.000 0.333 228 L N 0.110 121.300 121.223 -0.054 0.000 2.141 228 L HA -0.125 4.216 4.340 0.001 0.000 0.209 228 L C 2.464 179.300 176.870 -0.058 0.000 1.094 228 L CA 1.126 55.929 54.840 -0.062 0.000 0.763 228 L CB -0.305 41.715 42.059 -0.065 0.000 0.908 228 L HN 0.414 nan 8.230 nan 0.000 0.437 229 K N 0.774 121.149 120.400 -0.042 0.000 2.026 229 K HA -0.254 4.067 4.320 0.001 0.000 0.208 229 K C 2.077 178.659 176.600 -0.031 0.000 1.048 229 K CA 1.794 58.062 56.287 -0.032 0.000 0.929 229 K CB 0.019 32.509 32.500 -0.016 0.000 0.713 229 K HN 0.260 nan 8.250 nan 0.000 0.439 230 E N -0.279 119.905 120.200 -0.026 0.000 2.106 230 E HA -0.147 4.204 4.350 0.001 0.000 0.192 230 E C 1.777 178.359 176.600 -0.029 0.000 0.984 230 E CA 0.856 57.245 56.400 -0.017 0.000 0.806 230 E CB -0.084 29.609 29.700 -0.011 0.000 0.750 230 E HN 0.427 nan 8.360 nan 0.000 0.458 231 A N 1.078 123.873 122.820 -0.042 0.000 1.908 231 A HA -0.183 4.138 4.320 0.001 0.000 0.218 231 A C 2.124 179.659 177.584 -0.081 0.000 1.181 231 A CA 1.305 53.313 52.037 -0.047 0.000 0.627 231 A CB -0.635 18.333 19.000 -0.053 0.000 0.818 231 A HN 0.387 nan 8.150 nan 0.000 0.445 232 L N 0.113 121.261 121.223 -0.126 0.000 2.093 232 L HA -0.119 4.222 4.340 0.001 0.000 0.208 232 L C 2.123 178.796 176.870 -0.329 0.000 1.085 232 L CA 2.262 56.944 54.840 -0.262 0.000 0.755 232 L CB -0.606 41.294 42.059 -0.264 0.000 0.904 232 L HN 0.526 nan 8.230 nan 0.000 0.435 233 E N -0.361 119.769 120.200 -0.117 0.000 2.077 233 E HA -0.225 4.126 4.350 0.001 0.000 0.193 233 E C 2.218 178.839 176.600 0.034 0.000 0.989 233 E CA 1.754 58.164 56.400 0.017 0.000 0.800 233 E CB -0.229 29.503 29.700 0.053 0.000 0.746 233 E HN 0.570 nan 8.360 nan 0.000 0.452 234 I N 0.705 121.277 120.570 0.003 0.000 2.439 234 I HA -0.228 3.943 4.170 0.001 0.000 0.251 234 I C 2.570 178.703 176.117 0.026 0.000 1.139 234 I CA 0.767 62.085 61.300 0.031 0.000 1.438 234 I CB -0.053 37.963 38.000 0.027 0.000 1.085 234 I HN 0.060 nan 8.210 nan 0.000 0.427 235 Q N 0.400 120.185 119.800 -0.025 0.000 2.119 235 Q HA -0.218 4.123 4.340 0.001 0.000 0.201 235 Q C 2.175 178.193 176.000 0.029 0.000 0.972 235 Q CA 1.661 57.455 55.803 -0.015 0.000 0.847 235 Q CB -0.091 28.605 28.738 -0.071 0.000 0.903 235 Q HN 0.462 nan 8.270 nan 0.000 0.433 236 H N -1.052 118.031 119.070 0.021 0.000 2.321 236 H HA -0.069 4.488 4.556 0.001 0.000 0.300 236 H C 2.028 177.355 175.328 -0.000 0.000 1.087 236 H CA 1.740 57.797 56.048 0.014 0.000 1.319 236 H CB -0.395 29.381 29.762 0.024 0.000 1.379 236 H HN 0.156 nan 8.280 nan 0.000 0.501 237 V N 0.356 120.359 119.914 0.148 0.000 2.358 237 V HA -0.210 3.911 4.120 0.001 0.000 0.246 237 V C 2.454 178.505 176.094 -0.071 0.000 1.047 237 V CA 2.037 64.385 62.300 0.079 0.000 1.035 237 V CB -0.820 31.091 31.823 0.147 0.000 0.658 237 V HN 0.435 nan 8.190 nan 0.000 0.452 238 T N 0.700 115.249 114.554 -0.008 0.000 2.684 238 T HA -0.197 4.154 4.350 0.001 0.000 0.267 238 T C 1.779 176.433 174.700 -0.076 0.000 1.036 238 T CA 1.934 64.018 62.100 -0.026 0.000 1.148 238 T CB -0.390 68.510 68.868 0.053 0.000 0.863 238 T HN 0.431 nan 8.240 nan 0.000 0.436 239 N N 0.981 119.664 118.700 -0.028 0.000 2.396 239 N HA -0.033 4.708 4.740 0.001 0.000 0.180 239 N C 1.431 176.881 175.510 -0.100 0.000 1.028 239 N CA 0.604 53.640 53.050 -0.023 0.000 0.893 239 N CB -0.300 38.217 38.487 0.049 0.000 0.967 239 N HN 0.339 nan 8.380 nan 0.000 0.440 240 D N 0.255 120.537 120.400 -0.196 0.000 2.117 240 D HA -0.090 4.551 4.640 0.001 0.000 0.198 240 D C 1.953 177.921 176.300 -0.553 0.000 0.982 240 D CA 0.414 54.236 54.000 -0.297 0.000 0.828 240 D CB -0.225 40.406 40.800 -0.281 0.000 0.967 240 D HN 0.140 nan 8.370 nan 0.000 0.464 241 L N 0.715 121.430 121.223 -0.847 0.000 2.027 241 L HA -0.064 4.277 4.340 0.001 0.000 0.206 241 L C 2.085 178.828 176.870 -0.212 0.000 1.074 241 L CA 1.386 55.841 54.840 -0.642 0.000 0.745 241 L CB -0.454 41.320 42.059 -0.475 0.000 0.898 241 L HN -0.014 nan 8.230 nan 0.000 0.433 242 I N -0.457 120.031 120.570 -0.137 0.000 2.286 242 I HA -0.276 3.895 4.170 0.001 0.000 0.248 242 I C 2.529 178.627 176.117 -0.030 0.000 1.115 242 I CA 1.576 62.851 61.300 -0.043 0.000 1.392 242 I CB -0.429 37.571 38.000 -0.002 0.000 1.065 242 I HN 0.457 nan 8.210 nan 0.000 0.418 243 E N 1.189 121.363 120.200 -0.043 0.000 2.110 243 E HA -0.198 4.152 4.350 0.001 0.000 0.193 243 E C 2.275 178.875 176.600 -0.000 0.000 0.988 243 E CA 1.375 57.767 56.400 -0.014 0.000 0.804 243 E CB -0.169 29.525 29.700 -0.010 0.000 0.745 243 E HN 0.516 nan 8.360 nan 0.000 0.458 244 G N 1.006 109.804 108.800 -0.002 0.000 2.402 244 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 244 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 244 G C 1.579 176.500 174.900 0.034 0.000 1.162 244 G CA 0.659 45.784 45.100 0.041 0.000 0.777 244 G HN 0.226 nan 8.290 nan 0.000 0.539 245 I N 0.353 120.936 120.570 0.021 0.000 2.179 245 I HA -0.134 4.037 4.170 0.001 0.000 0.242 245 I C 2.711 178.832 176.117 0.007 0.000 1.088 245 I CA 0.730 62.045 61.300 0.024 0.000 1.357 245 I CB -0.174 37.842 38.000 0.026 0.000 1.051 245 I HN 0.125 nan 8.210 nan 0.000 0.409 246 L N 0.368 121.590 121.223 -0.001 0.000 2.046 246 L HA -0.202 4.139 4.340 0.001 0.000 0.208 246 L C 2.810 179.673 176.870 -0.012 0.000 1.077 246 L CA 1.351 56.182 54.840 -0.014 0.000 0.747 246 L CB -0.722 41.333 42.059 -0.008 0.000 0.896 246 L HN 0.244 nan 8.230 nan 0.000 0.432 247 A N -0.411 122.410 122.820 0.002 0.000 1.969 247 A HA -0.232 4.089 4.320 0.001 0.000 0.218 247 A C 2.099 179.687 177.584 0.006 0.000 1.169 247 A CA 1.859 53.900 52.037 0.006 0.000 0.635 247 A CB -0.667 18.342 19.000 0.016 0.000 0.810 247 A HN 0.521 nan 8.150 nan 0.000 0.445 248 N N -0.618 118.088 118.700 0.011 0.000 2.424 248 N HA 0.162 4.903 4.740 0.001 0.000 0.178 248 N C 0.312 175.824 175.510 0.003 0.000 1.060 248 N CA 0.798 53.856 53.050 0.013 0.000 0.901 248 N CB 0.240 38.743 38.487 0.026 0.000 0.979 248 N HN 0.527 nan 8.380 nan 0.000 0.451 249 G N 1.437 110.229 108.800 -0.013 0.000 3.306 249 G HA2 -0.133 3.828 3.960 0.001 0.000 0.672 249 G HA3 -0.133 3.828 3.960 0.001 0.000 0.672 249 G C 0.155 175.029 174.900 -0.043 0.000 1.212 249 G CA -0.289 44.791 45.100 -0.034 0.000 1.150 249 G HN 0.159 nan 8.290 nan 0.000 0.509 250 L N 3.186 124.340 121.223 -0.116 0.000 1.943 250 L HA 0.011 4.352 4.340 0.001 0.000 0.215 250 L C 2.616 179.489 176.870 0.004 0.000 1.074 250 L CA 2.475 57.246 54.840 -0.114 0.000 0.759 250 L CB -0.951 40.948 42.059 -0.267 0.000 0.888 250 L HN 0.745 nan 8.230 nan 0.000 0.433 251 Y N -1.207 119.117 120.300 0.041 0.000 2.242 251 Y HA -0.185 4.366 4.550 0.002 0.000 0.291 251 Y C 2.464 178.393 175.900 0.048 0.000 1.137 251 Y CA 0.604 58.734 58.100 0.051 0.000 1.181 251 Y CB -0.272 38.231 38.460 0.071 0.000 0.989 251 Y HN 0.192 nan 8.280 nan 0.000 0.527 252 L N -0.404 120.918 121.223 0.165 0.000 2.046 252 L HA -0.216 4.125 4.340 0.001 0.000 0.208 252 L C 2.368 179.281 176.870 0.072 0.000 1.077 252 L CA 1.542 56.444 54.840 0.104 0.000 0.747 252 L CB -0.715 41.384 42.059 0.067 0.000 0.896 252 L HN 0.245 nan 8.230 nan 0.000 0.432 253 T N -0.035 114.558 114.554 0.064 0.000 2.777 253 T HA -0.108 4.243 4.350 0.001 0.000 0.266 253 T C 1.883 176.621 174.700 0.063 0.000 1.040 253 T CA 1.225 63.357 62.100 0.054 0.000 1.141 253 T CB -0.166 68.730 68.868 0.047 0.000 0.868 253 T HN 0.197 nan 8.240 nan 0.000 0.444 254 I N 0.788 121.411 120.570 0.087 0.000 2.226 254 I HA -0.164 4.007 4.170 0.001 0.000 0.245 254 I C 2.503 178.653 176.117 0.055 0.000 1.100 254 I CA 1.286 62.636 61.300 0.083 0.000 1.374 254 I CB -0.311 37.756 38.000 0.112 0.000 1.057 254 I HN 0.184 nan 8.210 nan 0.000 0.413 255 K N 0.469 120.907 120.400 0.062 0.000 2.057 255 K HA -0.160 4.161 4.320 0.001 0.000 0.207 255 K C 2.050 178.648 176.600 -0.003 0.000 1.049 255 K CA 1.089 57.391 56.287 0.025 0.000 0.931 255 K CB -0.104 32.421 32.500 0.043 0.000 0.714 255 K HN 0.232 nan 8.250 nan 0.000 0.440 256 E N 1.041 121.245 120.200 0.005 0.000 2.106 256 E HA -0.130 4.221 4.350 0.001 0.000 0.192 256 E C 2.102 178.699 176.600 -0.005 0.000 0.984 256 E CA 0.873 57.267 56.400 -0.009 0.000 0.806 256 E CB -0.139 29.560 29.700 -0.001 0.000 0.750 256 E HN 0.309 nan 8.360 nan 0.000 0.458 257 L N 0.267 121.497 121.223 0.011 0.000 2.056 257 L HA -0.147 4.193 4.340 0.001 0.000 0.207 257 L C 2.545 179.399 176.870 -0.026 0.000 1.078 257 L CA 0.714 55.563 54.840 0.014 0.000 0.749 257 L CB -0.377 41.709 42.059 0.045 0.000 0.901 257 L HN 0.094 nan 8.230 nan 0.000 0.433 258 L N -0.425 120.764 121.223 -0.056 0.000 2.083 258 L HA -0.216 4.125 4.340 0.001 0.000 0.209 258 L C 2.590 179.389 176.870 -0.117 0.000 1.083 258 L CA 1.304 56.059 54.840 -0.143 0.000 0.752 258 L CB -0.414 41.559 42.059 -0.144 0.000 0.899 258 L HN 0.204 nan 8.230 nan 0.000 0.433 259 K N 0.111 120.469 120.400 -0.071 0.000 2.097 259 K HA -0.138 4.183 4.320 0.001 0.000 0.206 259 K C 1.969 178.543 176.600 -0.044 0.000 1.049 259 K CA 1.107 57.360 56.287 -0.057 0.000 0.933 259 K CB -0.183 32.286 32.500 -0.052 0.000 0.717 259 K HN 0.282 nan 8.250 nan 0.000 0.442 260 L N 0.876 122.079 121.223 -0.034 0.000 2.465 260 L HA -0.117 4.224 4.340 0.001 0.000 0.224 260 L C 1.225 178.086 176.870 -0.015 0.000 1.145 260 L CA 0.970 55.800 54.840 -0.017 0.000 0.834 260 L CB -0.128 41.930 42.059 -0.002 0.000 0.944 260 L HN 0.179 nan 8.230 nan 0.000 0.451 261 E N -0.391 119.786 120.200 -0.038 0.000 2.465 261 E HA 0.156 4.507 4.350 0.001 0.000 0.195 261 E C 1.150 177.730 176.600 -0.033 0.000 1.028 261 E CA 0.397 56.779 56.400 -0.030 0.000 0.899 261 E CB 0.575 30.234 29.700 -0.069 0.000 1.032 261 E HN 0.403 nan 8.360 nan 0.000 0.468 262 G N 1.082 109.861 108.800 -0.036 0.000 2.136 262 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 262 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 262 G C 0.169 175.047 174.900 -0.036 0.000 0.989 262 G CA 0.058 45.144 45.100 -0.024 0.000 0.682 262 G HN 0.173 nan 8.290 nan 0.000 0.522 263 V N 0.874 120.744 119.914 -0.074 0.000 2.394 263 V HA 0.440 4.561 4.120 0.001 0.000 0.282 263 V C 0.340 176.399 176.094 -0.059 0.000 1.031 263 V CA -0.377 61.877 62.300 -0.077 0.000 0.881 263 V CB 1.812 33.542 31.823 -0.155 0.000 0.982 263 V HN 0.292 nan 8.190 nan 0.000 0.451 264 D N 4.293 124.670 120.400 -0.038 0.000 2.600 264 D HA 0.249 4.890 4.640 0.001 0.000 0.226 264 D C 1.086 177.366 176.300 -0.034 0.000 1.119 264 D CA 0.226 54.209 54.000 -0.029 0.000 1.051 264 D CB 0.774 41.567 40.800 -0.012 0.000 1.106 264 D HN 0.630 nan 8.370 nan 0.000 0.491 265 A N 2.055 124.848 122.820 -0.045 0.000 2.209 265 A HA 0.413 4.734 4.320 0.001 0.000 0.212 265 A C 1.530 179.105 177.584 -0.015 0.000 1.158 265 A CA 0.729 52.742 52.037 -0.040 0.000 0.742 265 A CB -0.616 18.360 19.000 -0.041 0.000 0.790 265 A HN 0.734 nan 8.150 nan 0.000 0.472 266 G N -1.607 107.184 108.800 -0.015 0.000 2.601 266 G HA2 -0.248 3.713 3.960 0.001 0.000 0.252 266 G HA3 -0.248 3.713 3.960 0.001 0.000 0.252 266 G C -0.170 174.735 174.900 0.009 0.000 1.294 266 G CA 0.257 45.381 45.100 0.040 0.000 0.912 266 G HN 0.498 nan 8.290 nan 0.000 0.574 267 Y N -0.885 119.491 120.300 0.127 0.000 2.458 267 Y HA 0.594 5.145 4.550 0.001 0.000 0.322 267 Y C 1.475 177.515 175.900 0.234 0.000 1.259 267 Y CA -0.462 57.724 58.100 0.143 0.000 1.302 267 Y CB 0.928 39.459 38.460 0.118 0.000 1.314 267 Y HN 0.741 nan 8.280 nan 0.000 0.509 268 C N 1.098 120.597 119.300 0.332 0.000 2.347 268 C HA 0.566 5.027 4.460 0.001 0.000 0.366 268 C C 0.216 175.219 174.990 0.022 0.000 1.241 268 C CA -0.630 58.530 59.018 0.236 0.000 2.360 268 C CB 0.801 28.650 27.740 0.182 0.000 2.290 268 C HN 0.738 nan 8.230 nan 0.000 0.587 269 R N 1.546 121.888 120.500 -0.264 0.000 2.312 269 R HA 0.270 4.610 4.340 0.001 0.000 0.311 269 R C -0.380 175.789 176.300 -0.218 0.000 1.004 269 R CA 0.202 55.995 56.100 -0.512 0.000 0.902 269 R CB 0.389 30.050 30.300 -1.064 0.000 1.073 269 R HN 0.622 nan 8.270 nan 0.000 0.457 270 E N 6.169 126.268 120.200 -0.167 0.000 2.299 270 E HA 0.082 4.433 4.350 0.001 0.000 0.272 270 E C -1.762 174.793 176.600 -0.075 0.000 1.043 270 E CA -1.453 54.896 56.400 -0.086 0.000 0.895 270 E CB 1.284 30.944 29.700 -0.067 0.000 1.011 270 E HN 0.570 nan 8.360 nan 0.000 0.432 271 P HA 0.122 nan 4.420 nan 0.000 0.267 271 P C 0.402 177.702 177.300 0.000 0.000 1.289 271 P CA 0.165 63.257 63.100 -0.013 0.000 0.866 271 P CB 0.514 32.214 31.700 -0.000 0.000 1.309 272 M N 0.132 119.735 119.600 0.005 0.000 2.243 272 M HA 0.118 4.599 4.480 0.001 0.000 0.341 272 M C 0.375 176.691 176.300 0.026 0.000 1.130 272 M CA 0.498 55.815 55.300 0.028 0.000 1.162 272 M CB 0.141 32.782 32.600 0.068 0.000 1.497 272 M HN -0.238 nan 8.290 nan 0.000 0.456 273 T N 1.789 116.364 114.554 0.034 0.000 2.822 273 T HA -0.001 4.350 4.350 0.001 0.000 0.288 273 T C 1.290 176.033 174.700 0.072 0.000 0.991 273 T CA 0.107 62.233 62.100 0.043 0.000 1.176 273 T CB 0.246 69.138 68.868 0.040 0.000 0.951 273 T HN 0.872 nan 8.240 nan 0.000 0.526 274 S N 2.898 118.649 115.700 0.085 0.000 2.406 274 S HA 0.064 4.534 4.470 0.001 0.000 0.224 274 S C 0.713 175.471 174.600 0.262 0.000 1.030 274 S CA 0.223 58.515 58.200 0.154 0.000 0.958 274 S CB 0.125 63.391 63.200 0.110 0.000 0.811 274 S HN 0.608 nan 8.310 nan 0.000 0.489 275 K N 1.486 122.011 120.400 0.209 0.000 2.274 275 K HA 0.650 4.971 4.320 0.001 0.000 0.262 275 K C -0.689 175.956 176.600 0.075 0.000 0.961 275 K CA -0.643 55.752 56.287 0.180 0.000 0.833 275 K CB 1.530 34.161 32.500 0.219 0.000 1.102 275 K HN 0.293 nan 8.250 nan 0.000 0.436 276 A N 2.805 125.638 122.820 0.022 0.000 2.477 276 A HA 0.155 4.476 4.320 0.001 0.000 0.246 276 A C 0.388 177.982 177.584 0.015 0.000 1.078 276 A CA -0.137 51.908 52.037 0.013 0.000 0.770 276 A CB -0.051 18.943 19.000 -0.009 0.000 1.011 276 A HN 0.860 nan 8.150 nan 0.000 0.494 277 T N -0.277 114.289 114.554 0.019 0.000 2.766 277 T HA 0.459 4.809 4.350 0.001 0.000 0.295 277 T C 1.433 176.141 174.700 0.012 0.000 1.024 277 T CA -0.026 62.085 62.100 0.018 0.000 1.018 277 T CB 0.894 69.773 68.868 0.018 0.000 1.002 277 T HN 1.219 nan 8.240 nan 0.000 0.532 278 A N 0.252 123.079 122.820 0.012 0.000 1.908 278 A HA -0.086 4.235 4.320 0.001 0.000 0.218 278 A C 2.278 179.867 177.584 0.009 0.000 1.181 278 A CA 2.027 54.070 52.037 0.009 0.000 0.627 278 A CB -1.217 17.789 19.000 0.010 0.000 0.818 278 A HN 0.995 nan 8.150 nan 0.000 0.445 279 E N 0.204 120.410 120.200 0.012 0.000 2.077 279 E HA -0.221 4.130 4.350 0.001 0.000 0.193 279 E C 2.101 178.710 176.600 0.015 0.000 0.989 279 E CA 1.978 58.386 56.400 0.013 0.000 0.800 279 E CB -0.391 29.317 29.700 0.013 0.000 0.746 279 E HN 0.726 nan 8.360 nan 0.000 0.452 280 Q N -0.522 119.286 119.800 0.014 0.000 2.084 280 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 280 Q C 2.298 178.307 176.000 0.015 0.000 0.978 280 Q CA 1.619 57.432 55.803 0.016 0.000 0.844 280 Q CB 0.013 28.761 28.738 0.016 0.000 0.898 280 Q HN 0.218 nan 8.270 nan 0.000 0.426 281 V N 0.960 120.879 119.914 0.008 0.000 2.343 281 V HA -0.278 3.843 4.120 0.001 0.000 0.247 281 V C 2.274 178.374 176.094 0.009 0.000 1.051 281 V CA 1.765 64.067 62.300 0.004 0.000 1.036 281 V CB -1.017 30.802 31.823 -0.005 0.000 0.654 281 V HN 0.392 nan 8.190 nan 0.000 0.451 282 A N 0.347 123.174 122.820 0.011 0.000 1.883 282 A HA -0.296 4.025 4.320 0.001 0.000 0.217 282 A C 2.251 179.846 177.584 0.019 0.000 1.186 282 A CA 2.443 54.488 52.037 0.012 0.000 0.624 282 A CB -0.518 18.489 19.000 0.011 0.000 0.822 282 A HN 0.500 nan 8.150 nan 0.000 0.444 283 K N 0.101 120.516 120.400 0.024 0.000 2.097 283 K HA 0.025 4.346 4.320 0.001 0.000 0.206 283 K C 1.949 178.577 176.600 0.047 0.000 1.049 283 K CA 1.617 57.926 56.287 0.037 0.000 0.933 283 K CB -0.519 32.004 32.500 0.038 0.000 0.717 283 K HN 0.319 nan 8.250 nan 0.000 0.442 284 A N 0.615 123.458 122.820 0.039 0.000 1.933 284 A HA -0.162 4.159 4.320 0.001 0.000 0.218 284 A C 2.063 179.672 177.584 0.042 0.000 1.175 284 A CA 1.970 54.034 52.037 0.045 0.000 0.628 284 A CB -0.543 18.476 19.000 0.032 0.000 0.814 284 A HN 0.348 nan 8.150 nan 0.000 0.444 285 K N 0.238 120.654 120.400 0.026 0.000 2.097 285 K HA -0.164 4.157 4.320 0.001 0.000 0.205 285 K C 1.633 178.243 176.600 0.016 0.000 1.050 285 K CA 1.828 58.126 56.287 0.018 0.000 0.938 285 K CB -0.355 32.150 32.500 0.008 0.000 0.718 285 K HN 0.414 nan 8.250 nan 0.000 0.442 286 D N -0.278 120.133 120.400 0.019 0.000 2.117 286 D HA -0.105 4.536 4.640 0.001 0.000 0.198 286 D C 1.756 178.062 176.300 0.009 0.000 0.982 286 D CA 1.143 55.145 54.000 0.005 0.000 0.828 286 D CB 0.034 40.842 40.800 0.014 0.000 0.967 286 D HN 0.239 nan 8.370 nan 0.000 0.464 287 L N 0.079 121.352 121.223 0.084 0.000 2.083 287 L HA -0.114 4.227 4.340 0.001 0.000 0.209 287 L C 2.612 179.578 176.870 0.160 0.000 1.083 287 L CA 0.922 55.883 54.840 0.203 0.000 0.752 287 L CB -0.499 41.706 42.059 0.243 0.000 0.899 287 L HN 0.052 nan 8.230 nan 0.000 0.433 288 K N 0.656 121.111 120.400 0.091 0.000 2.057 288 K HA -0.172 4.149 4.320 0.001 0.000 0.207 288 K C 2.107 178.719 176.600 0.020 0.000 1.049 288 K CA 1.475 57.806 56.287 0.072 0.000 0.931 288 K CB -0.044 32.485 32.500 0.049 0.000 0.714 288 K HN 0.269 nan 8.250 nan 0.000 0.440 289 A N 1.549 124.355 122.820 -0.023 0.000 1.902 289 A HA -0.173 4.148 4.320 0.001 0.000 0.217 289 A C 2.025 179.524 177.584 -0.141 0.000 1.181 289 A CA 1.711 53.711 52.037 -0.062 0.000 0.623 289 A CB -0.279 18.684 19.000 -0.062 0.000 0.818 289 A HN 0.328 nan 8.150 nan 0.000 0.443 290 K N -1.937 118.291 120.400 -0.285 0.000 2.116 290 K HA 0.027 4.348 4.320 0.001 0.000 0.203 290 K C 0.885 177.080 176.600 -0.675 0.000 1.052 290 K CA 1.427 57.340 56.287 -0.622 0.000 0.952 290 K CB -0.102 31.720 32.500 -1.131 0.000 0.729 290 K HN 0.538 nan 8.250 nan 0.000 0.446 291 F N -0.862 119.110 119.950 0.038 0.000 2.784 291 F HA 0.258 4.786 4.527 0.002 0.000 0.323 291 F C 0.867 176.697 175.800 0.050 0.000 1.085 291 F CA -0.077 57.950 58.000 0.046 0.000 1.196 291 F CB 0.621 39.653 39.000 0.053 0.000 1.053 291 F HN -0.204 nan 8.300 nan 0.000 0.578 292 L N -0.653 120.674 121.223 0.172 0.000 3.347 292 L HA 0.346 4.687 4.340 0.001 0.000 0.306 292 L C -0.028 176.892 176.870 0.083 0.000 1.301 292 L CA 0.115 55.036 54.840 0.135 0.000 0.985 292 L CB 0.254 42.398 42.059 0.142 0.000 1.400 292 L HN -0.094 nan 8.230 nan 0.000 0.601 293 S N 0.000 115.733 115.700 0.054 0.000 2.498 293 S HA 0.000 4.471 4.470 0.001 0.000 0.327 293 S CA 0.000 58.219 58.200 0.032 0.000 1.107 293 S CB 0.000 63.204 63.200 0.007 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517