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 3le2_1_A DATA FIRST_RESID -1 DATA SEQUENCE AGMDVRESIS LQNQVSMNLA KHVITTVSQN SNVIFSPASI NVVLSIIAAG DATA SEQUENCE SAGATKDQIL SFLKFSSTDQ LNSFSSEIVS AVLADGSANG GPKLSVANGA DATA SEQUENCE WIDKSLSFKP SFKQLLEDSY KAASNQADFQ SKAVEVIAEV NSWAEKETNG DATA SEQUENCE LITEVLPEGS ADSMTKLIFA NALYFKGTWN EKFDESLTQE GEFHLLDGNK DATA SEQUENCE VTAPFMTSKK KQYVSAYDGF KVLGLPYLQG QDKRQFSMYF YLPDANNGLS DATA SEQUENCE DLLDKIVSTP GFLDNHIPRR QVKVREFKIP KFKFSFGFDA SNVLKGLGLT DATA SEQUENCE SPFSGEEGLT EMVESPEMGK NLCVSNIFHK ACIEVNEEGT EAAAASAGVI DATA SEQUENCE KLRGLLMEED EIDFVADHPF LLVVTENITG VVLFIGQVVD PLH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 -1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 -1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 0 G N -0.817 107.973 108.800 -0.017 0.000 2.380 0 G HA2 0.652 4.614 3.960 0.003 0.000 0.305 0 G HA3 0.652 4.614 3.960 0.003 0.000 0.305 0 G C -1.115 173.761 174.900 -0.039 0.000 1.672 0 G CA 0.442 45.533 45.100 -0.015 0.000 0.904 0 G HN 1.758 nan 8.290 nan 0.000 0.686 1 M N 1.490 121.060 119.600 -0.051 0.000 2.605 1 M HA 0.407 4.889 4.480 0.003 0.000 0.281 1 M C -2.049 174.196 176.300 -0.092 0.000 1.166 1 M CA -0.698 54.549 55.300 -0.088 0.000 0.875 1 M CB 2.096 34.609 32.600 -0.145 0.000 1.732 1 M HN 0.621 nan 8.290 nan 0.000 0.504 2 D N 1.427 121.774 120.400 -0.088 0.000 2.345 2 D HA 0.203 4.845 4.640 0.003 0.000 0.247 2 D C 0.823 177.062 176.300 -0.102 0.000 1.108 2 D CA 0.135 54.097 54.000 -0.063 0.000 0.894 2 D CB 1.715 42.489 40.800 -0.044 0.000 1.203 2 D HN 0.413 nan 8.370 nan 0.000 0.430 3 V N 5.051 124.943 119.914 -0.036 0.000 2.392 3 V HA -0.231 3.891 4.120 0.003 0.000 0.249 3 V C 2.160 178.226 176.094 -0.047 0.000 1.059 3 V CA 1.710 63.998 62.300 -0.020 0.000 1.051 3 V CB -0.437 31.476 31.823 0.149 0.000 0.658 3 V HN 0.579 nan 8.190 nan 0.000 0.455 4 R N 0.571 121.060 120.500 -0.019 0.000 2.091 4 R HA -0.180 4.162 4.340 0.003 0.000 0.238 4 R C 2.159 178.421 176.300 -0.064 0.000 1.136 4 R CA 2.063 58.153 56.100 -0.017 0.000 0.959 4 R CB -0.768 29.526 30.300 -0.009 0.000 0.856 4 R HN 0.877 nan 8.270 nan 0.000 0.437 5 E N -0.049 120.089 120.200 -0.103 0.000 2.112 5 E HA -0.015 4.337 4.350 0.003 0.000 0.190 5 E C 1.934 178.413 176.600 -0.202 0.000 0.979 5 E CA 0.796 57.120 56.400 -0.127 0.000 0.814 5 E CB -0.230 29.401 29.700 -0.115 0.000 0.762 5 E HN 0.002 nan 8.360 nan 0.000 0.460 6 S N 1.456 116.959 115.700 -0.328 0.000 2.359 6 S HA -0.150 4.322 4.470 0.003 0.000 0.223 6 S C 2.037 176.429 174.600 -0.348 0.000 1.039 6 S CA 1.315 59.182 58.200 -0.555 0.000 1.042 6 S CB -0.309 62.197 63.200 -1.156 0.000 0.915 6 S HN 0.245 nan 8.310 nan 0.000 0.439 7 I N 0.676 121.122 120.570 -0.208 0.000 2.226 7 I HA -0.177 3.995 4.170 0.003 0.000 0.245 7 I C 2.637 178.735 176.117 -0.031 0.000 1.100 7 I CA 1.083 62.360 61.300 -0.038 0.000 1.374 7 I CB -0.409 37.638 38.000 0.079 0.000 1.057 7 I HN 0.285 nan 8.210 nan 0.000 0.413 8 S N 0.908 116.575 115.700 -0.055 0.000 2.368 8 S HA -0.096 4.376 4.470 0.003 0.000 0.224 8 S C 2.044 176.610 174.600 -0.057 0.000 1.029 8 S CA 1.163 59.340 58.200 -0.039 0.000 0.988 8 S CB -0.226 62.950 63.200 -0.039 0.000 0.838 8 S HN 0.297 nan 8.310 nan 0.000 0.462 9 L N 1.110 122.271 121.223 -0.103 0.000 2.017 9 L HA -0.139 4.203 4.340 0.003 0.000 0.208 9 L C 2.921 179.719 176.870 -0.120 0.000 1.073 9 L CA 1.405 56.174 54.840 -0.118 0.000 0.745 9 L CB -0.659 41.304 42.059 -0.160 0.000 0.894 9 L HN 0.377 nan 8.230 nan 0.000 0.432 10 Q N -0.017 119.713 119.800 -0.117 0.000 2.061 10 Q HA -0.214 4.128 4.340 0.003 0.000 0.204 10 Q C 2.029 178.003 176.000 -0.043 0.000 0.984 10 Q CA 1.601 57.354 55.803 -0.082 0.000 0.846 10 Q CB -0.236 28.501 28.738 -0.001 0.000 0.902 10 Q HN 0.536 nan 8.270 nan 0.000 0.421 11 N N 0.604 119.297 118.700 -0.012 0.000 2.223 11 N HA -0.183 4.559 4.740 0.003 0.000 0.185 11 N C 1.647 177.152 175.510 -0.008 0.000 1.016 11 N CA 1.070 54.126 53.050 0.011 0.000 0.863 11 N CB -0.236 38.270 38.487 0.031 0.000 0.983 11 N HN 0.370 nan 8.380 nan 0.000 0.429 12 Q N 0.824 120.606 119.800 -0.029 0.000 2.046 12 Q HA -0.055 4.287 4.340 0.003 0.000 0.200 12 Q C 1.720 177.682 176.000 -0.064 0.000 0.975 12 Q CA 1.214 56.994 55.803 -0.039 0.000 0.836 12 Q CB 0.052 28.767 28.738 -0.039 0.000 0.896 12 Q HN 0.049 nan 8.270 nan 0.000 0.428 13 V N 0.900 120.748 119.914 -0.109 0.000 2.392 13 V HA -0.265 3.857 4.120 0.003 0.000 0.249 13 V C 2.366 178.417 176.094 -0.071 0.000 1.059 13 V CA 1.955 64.157 62.300 -0.164 0.000 1.051 13 V CB -0.603 31.001 31.823 -0.364 0.000 0.658 13 V HN 0.374 nan 8.190 nan 0.000 0.455 14 S N -0.602 115.091 115.700 -0.012 0.000 2.382 14 S HA -0.183 4.289 4.470 0.003 0.000 0.228 14 S C 1.973 176.651 174.600 0.130 0.000 1.027 14 S CA 1.508 59.772 58.200 0.107 0.000 0.991 14 S CB -0.295 62.964 63.200 0.097 0.000 0.823 14 S HN 0.399 nan 8.310 nan 0.000 0.469 15 M N 1.570 121.191 119.600 0.035 0.000 2.175 15 M HA -0.011 4.471 4.480 0.003 0.000 0.264 15 M C 1.927 178.238 176.300 0.019 0.000 1.063 15 M CA 1.099 56.399 55.300 0.000 0.000 1.119 15 M CB -1.713 30.828 32.600 -0.097 0.000 1.377 15 M HN 0.245 nan 8.290 nan 0.000 0.415 16 N N 1.019 119.724 118.700 0.009 0.000 2.142 16 N HA -0.119 4.623 4.740 0.003 0.000 0.186 16 N C 1.598 177.144 175.510 0.059 0.000 1.023 16 N CA 0.788 53.858 53.050 0.034 0.000 0.852 16 N CB -0.234 38.245 38.487 -0.014 0.000 0.998 16 N HN 0.193 nan 8.380 nan 0.000 0.424 17 L N 0.855 122.103 121.223 0.041 0.000 2.013 17 L HA -0.061 4.281 4.340 0.003 0.000 0.212 17 L C 2.097 178.991 176.870 0.040 0.000 1.073 17 L CA 2.229 57.096 54.840 0.045 0.000 0.753 17 L CB -1.288 40.866 42.059 0.159 0.000 0.890 17 L HN 0.196 nan 8.230 nan 0.000 0.432 18 A N -0.625 122.310 122.820 0.191 0.000 1.940 18 A HA -0.302 4.020 4.320 0.003 0.000 0.219 18 A C 2.463 180.073 177.584 0.043 0.000 1.176 18 A CA 2.124 54.283 52.037 0.204 0.000 0.631 18 A CB -0.696 18.512 19.000 0.346 0.000 0.814 18 A HN 0.578 nan 8.150 nan 0.000 0.446 19 K N -1.013 119.424 120.400 0.063 0.000 2.026 19 K HA -0.209 4.113 4.320 0.003 0.000 0.208 19 K C 1.959 178.576 176.600 0.029 0.000 1.048 19 K CA 1.695 58.003 56.287 0.034 0.000 0.929 19 K CB -0.375 32.166 32.500 0.068 0.000 0.713 19 K HN 0.743 nan 8.250 nan 0.000 0.439 20 H N -0.493 118.530 119.070 -0.077 0.000 2.389 20 H HA -0.091 4.466 4.556 0.001 0.000 0.299 20 H C 2.210 177.455 175.328 -0.138 0.000 1.081 20 H CA 1.359 57.356 56.048 -0.085 0.000 1.345 20 H CB 0.197 29.926 29.762 -0.054 0.000 1.393 20 H HN 0.052 nan 8.280 nan 0.000 0.520 21 V N 1.459 121.309 119.914 -0.106 0.000 2.295 21 V HA -0.247 3.875 4.120 0.003 0.000 0.246 21 V C 2.554 178.529 176.094 -0.200 0.000 1.049 21 V CA 1.590 63.718 62.300 -0.287 0.000 1.024 21 V CB -0.469 30.971 31.823 -0.638 0.000 0.648 21 V HN 0.325 nan 8.190 nan 0.000 0.447 22 I N 0.106 120.575 120.570 -0.168 0.000 2.335 22 I HA -0.260 3.912 4.170 0.003 0.000 0.251 22 I C 2.441 178.496 176.117 -0.104 0.000 1.129 22 I CA 1.752 62.969 61.300 -0.138 0.000 1.402 22 I CB -0.639 37.291 38.000 -0.117 0.000 1.069 22 I HN 0.320 nan 8.210 nan 0.000 0.424 23 T N -0.370 114.122 114.554 -0.103 0.000 2.881 23 T HA -0.140 4.212 4.350 0.003 0.000 0.270 23 T C 1.860 176.516 174.700 -0.073 0.000 1.068 23 T CA 1.886 63.925 62.100 -0.101 0.000 1.131 23 T CB -0.353 68.426 68.868 -0.148 0.000 0.871 23 T HN 0.569 nan 8.240 nan 0.000 0.479 24 T N -0.008 114.510 114.554 -0.061 0.000 3.129 24 T HA 0.241 4.593 4.350 0.003 0.000 0.251 24 T C 0.703 175.400 174.700 -0.005 0.000 1.117 24 T CA -0.087 61.995 62.100 -0.030 0.000 1.034 24 T CB -0.610 68.248 68.868 -0.016 0.000 0.968 24 T HN 0.283 nan 8.240 nan 0.000 0.526 25 V N -0.162 119.746 119.914 -0.011 0.000 3.096 25 V HA 0.836 4.958 4.120 0.003 0.000 0.319 25 V C 0.344 176.428 176.094 -0.017 0.000 1.103 25 V CA -0.948 61.361 62.300 0.015 0.000 1.016 25 V CB 1.361 33.221 31.823 0.061 0.000 1.090 25 V HN 0.414 nan 8.190 nan 0.000 0.449 26 S N 0.533 116.223 115.700 -0.015 0.000 2.589 26 S HA 0.106 4.578 4.470 0.003 0.000 0.265 26 S C 1.078 175.651 174.600 -0.045 0.000 1.342 26 S CA 0.770 58.952 58.200 -0.031 0.000 1.005 26 S CB 0.733 63.912 63.200 -0.034 0.000 0.909 26 S HN 1.044 nan 8.310 nan 0.000 0.555 27 Q N 1.562 121.338 119.800 -0.041 0.000 2.096 27 Q HA -0.262 4.080 4.340 0.003 0.000 0.208 27 Q C 0.955 176.926 176.000 -0.048 0.000 0.993 27 Q CA 2.319 58.099 55.803 -0.039 0.000 0.862 27 Q CB -0.408 28.315 28.738 -0.025 0.000 0.915 27 Q HN 0.914 nan 8.270 nan 0.000 0.416 28 N N -0.191 118.476 118.700 -0.056 0.000 2.279 28 N HA 0.115 4.857 4.740 0.003 0.000 0.226 28 N C -1.138 174.301 175.510 -0.119 0.000 1.126 28 N CA -0.435 52.573 53.050 -0.071 0.000 0.846 28 N CB 0.874 39.326 38.487 -0.057 0.000 1.050 28 N HN -0.061 nan 8.380 nan 0.000 0.502 29 S N 1.287 116.918 115.700 -0.115 0.000 2.430 29 S HA 0.216 4.688 4.470 0.003 0.000 0.289 29 S C 0.103 174.571 174.600 -0.219 0.000 1.143 29 S CA -0.805 57.318 58.200 -0.127 0.000 1.067 29 S CB 0.416 63.594 63.200 -0.036 0.000 0.964 29 S HN 0.251 nan 8.310 nan 0.000 0.485 30 N N 1.770 120.250 118.700 -0.367 0.000 2.416 30 N HA 0.207 4.949 4.740 0.003 0.000 0.246 30 N C -0.500 174.719 175.510 -0.486 0.000 1.260 30 N CA 0.101 52.776 53.050 -0.626 0.000 0.897 30 N CB 0.549 38.188 38.487 -1.413 0.000 1.110 30 N HN 0.271 nan 8.380 nan 0.000 0.439 31 V N 1.995 121.654 119.914 -0.425 0.000 2.789 31 V HA 0.563 4.685 4.120 0.003 0.000 0.311 31 V C -0.439 175.634 176.094 -0.034 0.000 1.073 31 V CA -0.770 61.174 62.300 -0.593 0.000 0.921 31 V CB 1.999 33.466 31.823 -0.593 0.000 1.009 31 V HN 0.517 nan 8.190 nan 0.000 0.426 32 I N 5.336 125.933 120.570 0.045 0.000 2.644 32 I HA 0.806 4.978 4.170 0.003 0.000 0.291 32 I C -1.432 175.007 176.117 0.536 0.000 1.180 32 I CA -0.406 61.048 61.300 0.256 0.000 1.040 32 I CB 1.815 39.876 38.000 0.101 0.000 1.255 32 I HN 0.630 nan 8.210 nan 0.000 0.422 33 F N 3.917 124.116 119.950 0.416 0.000 2.713 33 F HA 0.724 5.254 4.527 0.006 0.000 0.311 33 F C -1.395 174.775 175.800 0.617 0.000 1.141 33 F CA -1.000 57.412 58.000 0.686 0.000 0.939 33 F CB 1.267 40.696 39.000 0.715 0.000 1.325 33 F HN 0.344 nan 8.300 nan 0.000 0.453 34 S N 2.574 118.634 115.700 0.600 0.000 2.461 34 S HA 0.497 4.969 4.470 0.003 0.000 0.322 34 S C -2.083 172.529 174.600 0.020 0.000 1.063 34 S CA -1.565 56.664 58.200 0.049 0.000 1.120 34 S CB 0.851 64.064 63.200 0.022 0.000 0.968 34 S HN 0.517 nan 8.310 nan 0.000 0.467 35 P HA -0.031 nan 4.420 nan 0.000 0.217 35 P C 1.447 178.810 177.300 0.105 0.000 1.150 35 P CA 1.210 64.392 63.100 0.137 0.000 0.832 35 P CB 0.058 31.791 31.700 0.055 0.000 0.787 36 A N -0.203 122.635 122.820 0.030 0.000 1.883 36 A HA -0.218 4.104 4.320 0.003 0.000 0.217 36 A C 2.357 179.979 177.584 0.064 0.000 1.186 36 A CA 2.521 54.591 52.037 0.054 0.000 0.624 36 A CB -1.647 17.349 19.000 -0.007 0.000 0.822 36 A HN 0.172 nan 8.150 nan 0.000 0.444 37 S N -0.029 115.696 115.700 0.041 0.000 2.382 37 S HA -0.098 4.374 4.470 0.003 0.000 0.228 37 S C 1.794 176.419 174.600 0.042 0.000 1.027 37 S CA 1.319 59.566 58.200 0.077 0.000 0.991 37 S CB -0.371 62.934 63.200 0.174 0.000 0.823 37 S HN 0.474 nan 8.310 nan 0.000 0.469 38 I N 2.723 123.292 120.570 -0.001 0.000 2.179 38 I HA -0.132 4.040 4.170 0.003 0.000 0.242 38 I C 1.795 177.952 176.117 0.067 0.000 1.088 38 I CA 1.269 62.578 61.300 0.014 0.000 1.357 38 I CB -1.479 36.583 38.000 0.103 0.000 1.051 38 I HN 0.256 nan 8.210 nan 0.000 0.409 39 N N 0.676 119.453 118.700 0.129 0.000 2.309 39 N HA -0.086 4.656 4.740 0.003 0.000 0.182 39 N C 2.004 177.586 175.510 0.121 0.000 1.018 39 N CA 0.683 53.833 53.050 0.167 0.000 0.876 39 N CB -0.389 38.238 38.487 0.233 0.000 0.972 39 N HN 0.151 nan 8.380 nan 0.000 0.434 40 V N 0.499 120.473 119.914 0.100 0.000 2.343 40 V HA -0.167 3.955 4.120 0.003 0.000 0.247 40 V C 2.307 178.364 176.094 -0.062 0.000 1.051 40 V CA 1.128 63.482 62.300 0.090 0.000 1.036 40 V CB -0.382 31.511 31.823 0.118 0.000 0.654 40 V HN 0.067 nan 8.190 nan 0.000 0.451 41 V N -0.211 119.646 119.914 -0.096 0.000 2.295 41 V HA -0.255 3.867 4.120 0.003 0.000 0.246 41 V C 2.293 178.167 176.094 -0.367 0.000 1.049 41 V CA 1.984 64.112 62.300 -0.287 0.000 1.024 41 V CB -0.578 31.095 31.823 -0.250 0.000 0.648 41 V HN 0.444 nan 8.190 nan 0.000 0.447 42 L N -0.068 121.040 121.223 -0.192 0.000 2.083 42 L HA -0.161 4.181 4.340 0.003 0.000 0.209 42 L C 2.613 179.414 176.870 -0.114 0.000 1.083 42 L CA 1.568 56.316 54.840 -0.153 0.000 0.752 42 L CB -0.664 41.375 42.059 -0.033 0.000 0.899 42 L HN 0.311 nan 8.230 nan 0.000 0.433 43 S N 0.160 115.822 115.700 -0.064 0.000 2.368 43 S HA -0.127 4.345 4.470 0.003 0.000 0.225 43 S C 1.970 176.473 174.600 -0.161 0.000 1.030 43 S CA 1.216 59.404 58.200 -0.020 0.000 0.999 43 S CB -0.262 63.019 63.200 0.136 0.000 0.844 43 S HN 0.300 nan 8.310 nan 0.000 0.459 44 I N 1.273 121.582 120.570 -0.433 0.000 2.208 44 I HA -0.198 3.974 4.170 0.003 0.000 0.245 44 I C 1.997 178.030 176.117 -0.140 0.000 1.097 44 I CA 1.266 62.265 61.300 -0.501 0.000 1.363 44 I CB -0.396 37.249 38.000 -0.593 0.000 1.051 44 I HN 0.257 nan 8.210 nan 0.000 0.413 45 I N 0.592 121.028 120.570 -0.222 0.000 2.252 45 I HA -0.234 3.938 4.170 0.003 0.000 0.245 45 I C 2.803 178.894 176.117 -0.043 0.000 1.102 45 I CA 1.133 62.359 61.300 -0.124 0.000 1.385 45 I CB -0.484 37.351 38.000 -0.275 0.000 1.064 45 I HN 0.156 nan 8.210 nan 0.000 0.414 46 A N 0.934 123.724 122.820 -0.049 0.000 1.908 46 A HA -0.197 4.125 4.320 0.003 0.000 0.218 46 A C 2.514 180.127 177.584 0.048 0.000 1.181 46 A CA 1.940 53.976 52.037 -0.002 0.000 0.627 46 A CB -0.808 18.203 19.000 0.019 0.000 0.818 46 A HN 0.436 nan 8.150 nan 0.000 0.445 47 A N -0.944 121.927 122.820 0.086 0.000 2.067 47 A HA 0.212 4.534 4.320 0.003 0.000 0.219 47 A C 2.013 179.737 177.584 0.233 0.000 1.158 47 A CA 1.561 53.690 52.037 0.154 0.000 0.661 47 A CB -0.777 18.315 19.000 0.154 0.000 0.801 47 A HN 0.832 nan 8.150 nan 0.000 0.452 48 G N -0.622 108.320 108.800 0.237 0.000 3.337 48 G HA2 0.386 4.348 3.960 0.003 0.000 0.246 48 G HA3 0.386 4.348 3.960 0.003 0.000 0.246 48 G C 0.473 175.355 174.900 -0.031 0.000 1.131 48 G CA 0.770 45.905 45.100 0.059 0.000 0.773 48 G HN 0.742 nan 8.290 nan 0.000 0.544 49 S N -1.264 114.440 115.700 0.008 0.000 2.745 49 S HA 0.928 5.400 4.470 0.003 0.000 0.306 49 S C -0.447 174.153 174.600 -0.001 0.000 1.137 49 S CA -0.103 58.085 58.200 -0.019 0.000 0.900 49 S CB 2.524 65.702 63.200 -0.037 0.000 1.176 49 S HN 1.098 nan 8.310 nan 0.000 0.520 50 A N -0.837 121.978 122.820 -0.009 0.000 2.536 50 A HA 0.913 5.235 4.320 0.003 0.000 0.293 50 A C 0.477 178.059 177.584 -0.003 0.000 1.119 50 A CA -0.045 51.993 52.037 0.001 0.000 0.654 50 A CB -0.002 19.002 19.000 0.006 0.000 1.291 50 A HN 2.706 nan 8.150 nan 0.000 0.439 51 G N -0.766 108.036 108.800 0.003 0.000 2.552 51 G HA2 0.195 4.157 3.960 0.003 0.000 0.265 51 G HA3 0.195 4.157 3.960 0.003 0.000 0.265 51 G C 1.297 176.199 174.900 0.003 0.000 1.234 51 G CA 1.597 46.698 45.100 0.002 0.000 0.944 51 G HN 2.364 nan 8.290 nan 0.000 0.568 52 A N -1.654 121.166 122.820 0.001 0.000 2.125 52 A HA 0.179 4.501 4.320 0.003 0.000 0.219 52 A C 2.514 180.097 177.584 -0.002 0.000 1.156 52 A CA 2.972 55.011 52.037 0.003 0.000 0.671 52 A CB -0.748 18.254 19.000 0.003 0.000 0.794 52 A HN 1.224 nan 8.150 nan 0.000 0.459 53 T N -0.650 113.895 114.554 -0.014 0.000 2.770 53 T HA -0.070 4.282 4.350 0.003 0.000 0.258 53 T C 1.985 176.672 174.700 -0.022 0.000 1.039 53 T CA 1.380 63.461 62.100 -0.031 0.000 1.143 53 T CB -0.148 68.688 68.868 -0.054 0.000 0.866 53 T HN 0.576 nan 8.240 nan 0.000 0.428 54 K N 0.842 121.236 120.400 -0.010 0.000 2.044 54 K HA -0.213 4.109 4.320 0.003 0.000 0.210 54 K C 1.829 178.443 176.600 0.025 0.000 1.049 54 K CA 1.901 58.193 56.287 0.008 0.000 0.927 54 K CB -0.152 32.359 32.500 0.018 0.000 0.713 54 K HN 0.190 nan 8.250 nan 0.000 0.443 55 D N 0.179 120.593 120.400 0.024 0.000 2.117 55 D HA -0.184 4.458 4.640 0.003 0.000 0.197 55 D C 1.916 178.244 176.300 0.047 0.000 0.987 55 D CA 1.021 55.042 54.000 0.036 0.000 0.829 55 D CB -0.111 40.705 40.800 0.028 0.000 0.961 55 D HN 0.391 nan 8.370 nan 0.000 0.460 56 Q N -0.032 119.790 119.800 0.036 0.000 2.167 56 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 56 Q C 2.250 178.300 176.000 0.083 0.000 0.970 56 Q CA 0.751 56.585 55.803 0.051 0.000 0.855 56 Q CB 0.088 28.841 28.738 0.025 0.000 0.911 56 Q HN 0.309 nan 8.270 nan 0.000 0.438 57 I N 0.086 120.688 120.570 0.054 0.000 2.333 57 I HA -0.251 3.921 4.170 0.003 0.000 0.246 57 I C 2.131 178.342 176.117 0.156 0.000 1.106 57 I CA 0.533 61.881 61.300 0.079 0.000 1.411 57 I CB -0.184 37.818 38.000 0.002 0.000 1.082 57 I HN 0.209 nan 8.210 nan 0.000 0.420 58 L N 0.252 121.544 121.223 0.114 0.000 2.043 58 L HA -0.256 4.086 4.340 0.003 0.000 0.212 58 L C 2.627 179.578 176.870 0.135 0.000 1.075 58 L CA 1.501 56.419 54.840 0.129 0.000 0.752 58 L CB -0.521 41.596 42.059 0.095 0.000 0.891 58 L HN 0.231 nan 8.230 nan 0.000 0.432 59 S N -0.854 114.916 115.700 0.117 0.000 2.406 59 S HA -0.130 4.342 4.470 0.003 0.000 0.228 59 S C 1.687 176.351 174.600 0.108 0.000 1.020 59 S CA 0.770 59.022 58.200 0.087 0.000 0.965 59 S CB -0.271 62.971 63.200 0.070 0.000 0.798 59 S HN 0.353 nan 8.310 nan 0.000 0.488 60 F N 1.843 121.809 119.950 0.026 0.000 2.234 60 F HA 0.107 4.637 4.527 0.004 0.000 0.299 60 F C 1.476 177.302 175.800 0.043 0.000 1.087 60 F CA 1.150 59.166 58.000 0.027 0.000 1.340 60 F CB -0.022 38.997 39.000 0.032 0.000 1.031 60 F HN 0.086 nan 8.300 nan 0.000 0.500 61 L N 0.065 121.416 121.223 0.213 0.000 2.585 61 L HA 0.077 4.418 4.340 0.003 0.000 0.226 61 L C 0.331 177.290 176.870 0.147 0.000 1.113 61 L CA 0.070 55.035 54.840 0.208 0.000 0.876 61 L CB -0.087 42.160 42.059 0.313 0.000 1.072 61 L HN -0.062 nan 8.230 nan 0.000 0.468 62 K N -0.490 119.920 120.400 0.017 0.000 3.218 62 K HA -0.164 4.158 4.320 0.003 0.000 0.276 62 K C -0.847 175.523 176.600 -0.384 0.000 1.173 62 K CA 0.798 56.975 56.287 -0.184 0.000 0.812 62 K CB -2.457 29.862 32.500 -0.302 0.000 1.275 62 K HN 0.151 nan 8.250 nan 0.000 0.504 63 F N -1.065 118.846 119.950 -0.066 0.000 2.588 63 F HA 0.282 4.811 4.527 0.003 0.000 0.314 63 F C 1.668 177.456 175.800 -0.021 0.000 1.069 63 F CA -0.699 57.264 58.000 -0.062 0.000 0.931 63 F CB 1.993 40.955 39.000 -0.064 0.000 1.260 63 F HN -0.205 nan 8.300 nan 0.000 0.465 64 S N -0.107 115.693 115.700 0.166 0.000 2.425 64 S HA 0.021 4.493 4.470 0.003 0.000 0.225 64 S C 0.336 174.995 174.600 0.099 0.000 1.024 64 S CA 0.714 58.971 58.200 0.094 0.000 0.951 64 S CB -0.010 63.224 63.200 0.057 0.000 0.796 64 S HN 0.620 nan 8.310 nan 0.000 0.498 65 S N -0.188 115.584 115.700 0.120 0.000 2.627 65 S HA 0.369 4.841 4.470 0.003 0.000 0.283 65 S C 0.911 175.559 174.600 0.079 0.000 1.127 65 S CA -0.129 58.123 58.200 0.086 0.000 0.863 65 S CB 1.304 64.544 63.200 0.067 0.000 1.121 65 S HN 0.177 nan 8.310 nan 0.000 0.479 66 T N -0.948 113.645 114.554 0.065 0.000 2.833 66 T HA -0.109 4.243 4.350 0.003 0.000 0.269 66 T C 0.916 175.644 174.700 0.046 0.000 1.054 66 T CA 1.737 63.873 62.100 0.061 0.000 1.135 66 T CB -0.813 68.096 68.868 0.068 0.000 0.869 66 T HN 0.598 nan 8.240 nan 0.000 0.466 67 D N 1.388 121.812 120.400 0.041 0.000 2.117 67 D HA -0.064 4.578 4.640 0.003 0.000 0.197 67 D C 2.480 178.786 176.300 0.009 0.000 0.987 67 D CA 1.033 55.048 54.000 0.025 0.000 0.829 67 D CB -0.342 40.476 40.800 0.029 0.000 0.961 67 D HN 0.524 nan 8.370 nan 0.000 0.460 68 Q N -0.077 119.740 119.800 0.028 0.000 2.050 68 Q HA -0.102 4.240 4.340 0.003 0.000 0.202 68 Q C 2.513 178.406 176.000 -0.178 0.000 0.980 68 Q CA 0.738 56.553 55.803 0.020 0.000 0.840 68 Q CB -0.138 28.709 28.738 0.182 0.000 0.898 68 Q HN 0.322 nan 8.270 nan 0.000 0.424 69 L N 0.863 121.968 121.223 -0.196 0.000 1.989 69 L HA -0.263 4.079 4.340 0.003 0.000 0.211 69 L C 2.091 178.899 176.870 -0.104 0.000 1.071 69 L CA 1.060 55.745 54.840 -0.257 0.000 0.749 69 L CB -0.654 41.368 42.059 -0.062 0.000 0.890 69 L HN 0.275 nan 8.230 nan 0.000 0.431 70 N N -0.240 118.436 118.700 -0.040 0.000 2.060 70 N HA -0.179 4.563 4.740 0.003 0.000 0.195 70 N C 1.987 177.370 175.510 -0.212 0.000 1.028 70 N CA 1.869 54.847 53.050 -0.119 0.000 0.861 70 N CB -0.456 37.993 38.487 -0.063 0.000 1.029 70 N HN 0.240 nan 8.380 nan 0.000 0.428 71 S N 0.459 116.089 115.700 -0.117 0.000 2.371 71 S HA -0.048 4.424 4.470 0.003 0.000 0.224 71 S C 1.707 176.265 174.600 -0.070 0.000 1.029 71 S CA 0.399 58.546 58.200 -0.088 0.000 0.978 71 S CB -0.424 62.762 63.200 -0.022 0.000 0.833 71 S HN 0.381 nan 8.310 nan 0.000 0.466 72 F N 2.441 122.258 119.950 -0.221 0.000 2.161 72 F HA -0.127 4.401 4.527 0.002 0.000 0.300 72 F C 2.550 178.251 175.800 -0.164 0.000 1.089 72 F CA 1.359 59.236 58.000 -0.204 0.000 1.282 72 F CB -0.748 37.980 39.000 -0.454 0.000 1.010 72 F HN 0.168 nan 8.300 nan 0.000 0.485 73 S N -0.393 115.144 115.700 -0.272 0.000 2.343 73 S HA -0.190 4.282 4.470 0.003 0.000 0.219 73 S C 2.379 176.780 174.600 -0.333 0.000 1.033 73 S CA 1.921 59.923 58.200 -0.330 0.000 1.014 73 S CB -0.815 62.222 63.200 -0.271 0.000 0.915 73 S HN 0.630 nan 8.310 nan 0.000 0.435 74 S N 0.731 116.236 115.700 -0.325 0.000 2.406 74 S HA 0.041 4.513 4.470 0.003 0.000 0.228 74 S C 1.612 176.106 174.600 -0.177 0.000 1.020 74 S CA 0.673 58.722 58.200 -0.252 0.000 0.965 74 S CB -0.397 62.651 63.200 -0.252 0.000 0.798 74 S HN 0.464 nan 8.310 nan 0.000 0.488 75 E N 1.086 121.187 120.200 -0.165 0.000 2.102 75 E HA 0.181 4.533 4.350 0.003 0.000 0.190 75 E C 1.958 178.481 176.600 -0.129 0.000 0.971 75 E CA 0.588 56.922 56.400 -0.110 0.000 0.821 75 E CB -0.148 29.517 29.700 -0.059 0.000 0.777 75 E HN 0.486 nan 8.360 nan 0.000 0.460 76 I N -0.035 120.399 120.570 -0.226 0.000 3.196 76 I HA -0.031 4.141 4.170 0.003 0.000 0.248 76 I C 2.408 178.338 176.117 -0.311 0.000 1.105 76 I CA 0.398 61.541 61.300 -0.262 0.000 1.482 76 I CB -1.208 36.606 38.000 -0.310 0.000 1.400 76 I HN -0.136 nan 8.210 nan 0.000 0.464 77 V N 1.124 120.739 119.914 -0.498 0.000 2.287 77 V HA -0.230 3.892 4.120 0.003 0.000 0.248 77 V C 2.663 178.663 176.094 -0.156 0.000 1.053 77 V CA 2.121 64.219 62.300 -0.337 0.000 1.027 77 V CB -0.867 30.737 31.823 -0.366 0.000 0.646 77 V HN 0.340 nan 8.190 nan 0.000 0.447 78 S N 0.133 115.745 115.700 -0.146 0.000 2.382 78 S HA -0.149 4.322 4.470 0.003 0.000 0.228 78 S C 2.184 176.760 174.600 -0.040 0.000 1.027 78 S CA 1.365 59.522 58.200 -0.072 0.000 0.991 78 S CB -0.460 62.692 63.200 -0.080 0.000 0.823 78 S HN 0.661 nan 8.310 nan 0.000 0.469 79 A N 0.771 123.556 122.820 -0.059 0.000 1.969 79 A HA 0.001 4.323 4.320 0.003 0.000 0.218 79 A C 2.243 179.836 177.584 0.016 0.000 1.169 79 A CA 1.165 53.188 52.037 -0.023 0.000 0.635 79 A CB -0.578 18.399 19.000 -0.039 0.000 0.810 79 A HN 0.362 nan 8.150 nan 0.000 0.445 80 V N -0.229 119.687 119.914 0.003 0.000 2.591 80 V HA -0.101 4.021 4.120 0.003 0.000 0.249 80 V C 2.182 178.376 176.094 0.167 0.000 1.053 80 V CA 1.391 63.734 62.300 0.071 0.000 1.068 80 V CB -0.421 31.414 31.823 0.019 0.000 0.689 80 V HN 0.554 nan 8.190 nan 0.000 0.462 81 L N 0.008 121.280 121.223 0.082 0.000 2.558 81 L HA 0.305 4.647 4.340 0.003 0.000 0.225 81 L C 1.336 178.256 176.870 0.084 0.000 1.128 81 L CA -0.054 54.834 54.840 0.080 0.000 0.868 81 L CB -0.379 41.703 42.059 0.038 0.000 1.006 81 L HN 0.294 nan 8.230 nan 0.000 0.454 82 A N 0.407 123.276 122.820 0.083 0.000 2.483 82 A HA -0.000 4.322 4.320 0.003 0.000 0.238 82 A C -0.057 177.573 177.584 0.076 0.000 1.070 82 A CA -0.232 51.844 52.037 0.065 0.000 0.770 82 A CB 0.079 19.109 19.000 0.051 0.000 1.008 82 A HN 0.185 nan 8.150 nan 0.000 0.497 83 D N 0.763 121.189 120.400 0.043 0.000 2.424 83 D HA 0.344 4.985 4.640 0.003 0.000 0.244 83 D C 1.124 177.443 176.300 0.031 0.000 1.134 83 D CA 1.177 55.190 54.000 0.021 0.000 0.881 83 D CB 0.945 41.748 40.800 0.004 0.000 1.191 83 D HN 0.435 nan 8.370 nan 0.000 0.445 84 G N 1.027 109.836 108.800 0.015 0.000 3.192 84 G HA2 -0.052 3.910 3.960 0.003 0.000 0.239 84 G HA3 -0.052 3.910 3.960 0.003 0.000 0.239 84 G C 1.322 176.226 174.900 0.006 0.000 1.084 84 G CA 0.432 45.559 45.100 0.045 0.000 0.784 84 G HN 0.505 nan 8.290 nan 0.000 0.540 85 S N 1.331 117.014 115.700 -0.029 0.000 2.382 85 S HA 0.014 4.486 4.470 0.003 0.000 0.228 85 S C 2.587 177.177 174.600 -0.017 0.000 1.027 85 S CA 1.334 59.511 58.200 -0.039 0.000 0.991 85 S CB -0.447 62.720 63.200 -0.055 0.000 0.823 85 S HN 0.495 nan 8.310 nan 0.000 0.469 86 A N 2.440 125.254 122.820 -0.009 0.000 2.032 86 A HA -0.119 4.203 4.320 0.003 0.000 0.221 86 A C 1.813 179.399 177.584 0.004 0.000 1.165 86 A CA 1.730 53.765 52.037 -0.004 0.000 0.645 86 A CB -0.844 18.155 19.000 -0.001 0.000 0.807 86 A HN 0.764 nan 8.150 nan 0.000 0.453 87 N N -2.188 116.519 118.700 0.012 0.000 2.204 87 N HA 0.367 5.109 4.740 0.003 0.000 0.219 87 N C 0.790 176.315 175.510 0.024 0.000 1.151 87 N CA 0.447 53.509 53.050 0.020 0.000 0.867 87 N CB 0.710 39.215 38.487 0.030 0.000 1.043 87 N HN 0.536 nan 8.380 nan 0.000 0.516 88 G N -0.103 108.705 108.800 0.015 0.000 2.175 88 G HA2 -0.219 3.743 3.960 0.003 0.000 0.244 88 G HA3 -0.219 3.743 3.960 0.003 0.000 0.244 88 G C 0.449 175.363 174.900 0.024 0.000 0.982 88 G CA -0.153 44.956 45.100 0.015 0.000 0.641 88 G HN 0.490 nan 8.290 nan 0.000 0.527 89 G N -0.005 108.815 108.800 0.034 0.000 2.532 89 G HA2 0.697 4.659 3.960 0.003 0.000 0.291 89 G HA3 0.697 4.659 3.960 0.003 0.000 0.291 89 G C -2.100 172.768 174.900 -0.053 0.000 1.349 89 G CA -0.786 44.348 45.100 0.057 0.000 1.038 89 G HN 0.226 nan 8.290 nan 0.000 0.518 90 P HA 0.209 nan 4.420 nan 0.000 0.271 90 P C -0.593 176.473 177.300 -0.391 0.000 1.233 90 P CA -0.278 62.539 63.100 -0.471 0.000 0.789 90 P CB 0.522 31.651 31.700 -0.950 0.000 0.951 91 K N 1.667 121.789 120.400 -0.464 0.000 2.227 91 K HA 0.490 4.812 4.320 0.003 0.000 0.280 91 K C -1.408 175.040 176.600 -0.254 0.000 1.041 91 K CA -0.016 56.123 56.287 -0.245 0.000 0.905 91 K CB -0.311 32.117 32.500 -0.119 0.000 1.068 91 K HN 0.206 nan 8.250 nan 0.000 0.470 92 L N 2.341 123.517 121.223 -0.080 0.000 2.401 92 L HA 0.574 4.916 4.340 0.003 0.000 0.266 92 L C -0.804 176.126 176.870 0.099 0.000 0.991 92 L CA -0.326 54.535 54.840 0.036 0.000 0.818 92 L CB 2.316 44.397 42.059 0.037 0.000 1.321 92 L HN 0.671 nan 8.230 nan 0.000 0.413 93 S N 1.296 117.099 115.700 0.172 0.000 2.575 93 S HA 0.861 5.333 4.470 0.003 0.000 0.278 93 S C -1.439 173.232 174.600 0.118 0.000 1.139 93 S CA -0.450 57.814 58.200 0.107 0.000 0.954 93 S CB 1.442 64.677 63.200 0.058 0.000 1.054 93 S HN 0.272 nan 8.310 nan 0.000 0.483 94 V N 3.244 123.201 119.914 0.071 0.000 2.555 94 V HA 0.902 5.024 4.120 0.003 0.000 0.302 94 V C 0.037 176.165 176.094 0.057 0.000 1.038 94 V CA -0.605 61.751 62.300 0.093 0.000 0.887 94 V CB 1.580 33.461 31.823 0.097 0.000 0.991 94 V HN 1.052 nan 8.190 nan 0.000 0.434 95 A N 3.660 126.544 122.820 0.106 0.000 2.319 95 A HA 0.848 5.170 4.320 0.003 0.000 0.310 95 A C -0.696 177.115 177.584 0.378 0.000 1.152 95 A CA -0.528 51.571 52.037 0.103 0.000 0.783 95 A CB 0.948 19.946 19.000 -0.003 0.000 1.184 95 A HN 0.753 nan 8.150 nan 0.000 0.474 96 N N 1.077 120.122 118.700 0.575 0.000 2.549 96 N HA 0.626 5.368 4.740 0.003 0.000 0.290 96 N C -0.600 175.220 175.510 0.517 0.000 1.122 96 N CA 0.480 53.835 53.050 0.508 0.000 0.885 96 N CB 1.851 40.520 38.487 0.303 0.000 1.455 96 N HN 1.029 nan 8.380 nan 0.000 0.521 97 G N 0.601 109.640 108.800 0.398 0.000 2.698 97 G HA2 0.784 4.746 3.960 0.003 0.000 0.293 97 G HA3 0.784 4.746 3.960 0.003 0.000 0.293 97 G C -1.815 173.138 174.900 0.089 0.000 1.437 97 G CA -0.500 44.596 45.100 -0.006 0.000 0.852 97 G HN 0.621 nan 8.290 nan 0.000 0.499 98 A N 0.413 123.054 122.820 -0.298 0.000 2.371 98 A HA 0.846 5.168 4.320 0.003 0.000 0.311 98 A C -1.313 176.117 177.584 -0.257 0.000 1.068 98 A CA -0.631 51.259 52.037 -0.246 0.000 0.744 98 A CB 1.300 20.074 19.000 -0.376 0.000 1.239 98 A HN 0.622 nan 8.150 nan 0.000 0.435 99 W N 2.058 123.325 121.300 -0.054 0.000 2.785 99 W HA 0.622 5.293 4.660 0.018 0.000 0.333 99 W C -0.948 175.707 176.519 0.227 0.000 1.062 99 W CA -0.453 56.964 57.345 0.119 0.000 1.233 99 W CB 2.127 31.655 29.460 0.113 0.000 1.413 99 W HN 0.631 nan 8.180 nan 0.000 0.489 100 I N 2.015 122.796 120.570 0.352 0.000 2.689 100 I HA 0.135 4.307 4.170 0.003 0.000 0.299 100 I C -0.252 175.998 176.117 0.221 0.000 1.059 100 I CA -0.593 60.800 61.300 0.156 0.000 1.055 100 I CB 1.918 39.692 38.000 -0.376 0.000 1.243 100 I HN 0.254 nan 8.210 nan 0.000 0.425 101 D N 4.463 125.036 120.400 0.289 0.000 2.493 101 D HA -0.051 4.591 4.640 0.003 0.000 0.240 101 D C 1.052 177.373 176.300 0.034 0.000 1.142 101 D CA 0.344 54.503 54.000 0.265 0.000 0.872 101 D CB 0.944 41.879 40.800 0.224 0.000 1.173 101 D HN 0.515 nan 8.370 nan 0.000 0.467 102 K N 1.157 121.558 120.400 0.001 0.000 2.519 102 K HA -0.134 4.188 4.320 0.003 0.000 0.196 102 K C 1.276 177.847 176.600 -0.049 0.000 1.041 102 K CA 1.090 57.349 56.287 -0.047 0.000 0.954 102 K CB -0.152 32.321 32.500 -0.045 0.000 0.774 102 K HN 0.297 nan 8.250 nan 0.000 0.480 103 S N 0.207 115.888 115.700 -0.031 0.000 2.595 103 S HA 0.032 4.504 4.470 0.003 0.000 0.235 103 S C 0.663 175.223 174.600 -0.068 0.000 0.974 103 S CA -0.024 58.153 58.200 -0.038 0.000 0.942 103 S CB -0.498 62.690 63.200 -0.020 0.000 0.766 103 S HN 0.292 nan 8.310 nan 0.000 0.536 104 L N 0.643 121.802 121.223 -0.107 0.000 2.230 104 L HA 0.718 5.060 4.340 0.003 0.000 0.255 104 L C -0.593 176.139 176.870 -0.229 0.000 1.039 104 L CA -0.887 53.852 54.840 -0.167 0.000 0.846 104 L CB 2.180 44.112 42.059 -0.212 0.000 1.419 104 L HN 0.195 nan 8.230 nan 0.000 0.435 105 S N -0.802 114.730 115.700 -0.281 0.000 2.535 105 S HA 0.628 5.100 4.470 0.003 0.000 0.272 105 S C -1.087 173.344 174.600 -0.282 0.000 1.149 105 S CA -0.814 57.216 58.200 -0.282 0.000 0.888 105 S CB 1.012 64.143 63.200 -0.114 0.000 1.110 105 S HN 0.235 nan 8.310 nan 0.000 0.463 106 F N 1.946 121.887 119.950 -0.014 0.000 2.418 106 F HA 0.379 4.907 4.527 0.001 0.000 0.341 106 F C 1.313 177.132 175.800 0.032 0.000 1.120 106 F CA -0.497 57.507 58.000 0.006 0.000 1.232 106 F CB 0.621 39.704 39.000 0.138 0.000 1.175 106 F HN 0.452 nan 8.300 nan 0.000 0.569 107 K N 3.859 124.397 120.400 0.231 0.000 2.447 107 K HA 0.003 4.325 4.320 0.003 0.000 0.281 107 K C -1.692 175.039 176.600 0.218 0.000 1.031 107 K CA -0.974 55.416 56.287 0.172 0.000 1.019 107 K CB 0.314 32.901 32.500 0.145 0.000 0.918 107 K HN 0.270 nan 8.250 nan 0.000 0.476 108 P HA -0.300 nan 4.420 nan 0.000 0.218 108 P C 1.164 178.526 177.300 0.104 0.000 1.154 108 P CA 1.599 64.766 63.100 0.110 0.000 0.872 108 P CB 0.155 31.896 31.700 0.070 0.000 0.790 109 S N -1.259 114.508 115.700 0.112 0.000 2.356 109 S HA -0.225 4.247 4.470 0.003 0.000 0.223 109 S C 1.898 176.567 174.600 0.115 0.000 1.032 109 S CA 1.072 59.330 58.200 0.096 0.000 1.005 109 S CB -1.918 61.340 63.200 0.096 0.000 0.867 109 S HN 0.072 nan 8.310 nan 0.000 0.449 110 F N 3.005 122.971 119.950 0.027 0.000 2.120 110 F HA -0.066 4.462 4.527 0.002 0.000 0.300 110 F C 2.233 178.001 175.800 -0.052 0.000 1.095 110 F CA 1.592 59.595 58.000 0.005 0.000 1.249 110 F CB -0.318 38.704 39.000 0.037 0.000 0.995 110 F HN 0.084 nan 8.300 nan 0.000 0.480 111 K N -0.562 119.847 120.400 0.014 0.000 2.147 111 K HA -0.232 4.090 4.320 0.003 0.000 0.205 111 K C 2.056 178.570 176.600 -0.145 0.000 1.049 111 K CA 1.469 57.684 56.287 -0.120 0.000 0.936 111 K CB -0.238 32.266 32.500 0.008 0.000 0.722 111 K HN 0.293 nan 8.250 nan 0.000 0.446 112 Q N 1.091 120.842 119.800 -0.082 0.000 2.062 112 Q HA -0.073 4.269 4.340 0.003 0.000 0.196 112 Q C 1.928 177.876 176.000 -0.086 0.000 0.967 112 Q CA 0.864 56.628 55.803 -0.064 0.000 0.832 112 Q CB -0.215 28.509 28.738 -0.024 0.000 0.899 112 Q HN 0.179 nan 8.270 nan 0.000 0.442 113 L N 0.075 121.234 121.223 -0.107 0.000 2.013 113 L HA -0.178 4.164 4.340 0.003 0.000 0.212 113 L C 1.906 178.734 176.870 -0.070 0.000 1.073 113 L CA 1.854 56.640 54.840 -0.089 0.000 0.753 113 L CB -0.814 41.187 42.059 -0.098 0.000 0.890 113 L HN 0.375 nan 8.230 nan 0.000 0.432 114 L N -0.564 120.509 121.223 -0.250 0.000 2.079 114 L HA -0.249 4.093 4.340 0.003 0.000 0.210 114 L C 2.607 179.448 176.870 -0.048 0.000 1.081 114 L CA 2.051 56.772 54.840 -0.198 0.000 0.752 114 L CB -0.714 41.079 42.059 -0.443 0.000 0.896 114 L HN 0.529 nan 8.230 nan 0.000 0.433 115 E N -0.140 120.011 120.200 -0.083 0.000 2.152 115 E HA -0.194 4.158 4.350 0.003 0.000 0.192 115 E C 1.455 178.039 176.600 -0.027 0.000 0.983 115 E CA 1.208 57.581 56.400 -0.044 0.000 0.818 115 E CB 0.280 29.949 29.700 -0.051 0.000 0.758 115 E HN 0.449 nan 8.360 nan 0.000 0.467 116 D N -0.448 119.927 120.400 -0.042 0.000 2.320 116 D HA 0.017 4.659 4.640 0.003 0.000 0.228 116 D C 1.942 178.176 176.300 -0.110 0.000 0.978 116 D CA 0.835 54.798 54.000 -0.061 0.000 0.905 116 D CB -0.185 40.580 40.800 -0.059 0.000 1.051 116 D HN 0.018 nan 8.370 nan 0.000 0.471 117 S N -0.401 115.196 115.700 -0.172 0.000 2.489 117 S HA -0.028 4.444 4.470 0.003 0.000 0.228 117 S C 1.018 175.268 174.600 -0.583 0.000 0.995 117 S CA 0.549 58.498 58.200 -0.419 0.000 0.934 117 S CB 0.115 62.956 63.200 -0.599 0.000 0.771 117 S HN 0.289 nan 8.310 nan 0.000 0.522 118 Y N 0.136 120.388 120.300 -0.079 0.000 2.425 118 Y HA 0.338 4.891 4.550 0.005 0.000 0.261 118 Y C 0.467 176.348 175.900 -0.032 0.000 1.084 118 Y CA -0.772 57.291 58.100 -0.062 0.000 1.248 118 Y CB 0.187 38.598 38.460 -0.082 0.000 1.270 118 Y HN -0.052 nan 8.280 nan 0.000 0.524 119 K N 0.345 120.793 120.400 0.080 0.000 3.148 119 K HA -0.149 4.173 4.320 0.003 0.000 0.267 119 K C -0.281 176.382 176.600 0.105 0.000 0.996 119 K CA 0.505 56.831 56.287 0.064 0.000 0.737 119 K CB -1.517 31.012 32.500 0.047 0.000 1.308 119 K HN 0.262 nan 8.250 nan 0.000 0.470 120 A N 0.372 123.244 122.820 0.087 0.000 2.331 120 A HA 0.782 5.104 4.320 0.003 0.000 0.320 120 A C 0.111 177.682 177.584 -0.022 0.000 1.138 120 A CA -0.083 52.002 52.037 0.079 0.000 0.790 120 A CB 1.336 20.364 19.000 0.046 0.000 1.206 120 A HN 0.409 nan 8.150 nan 0.000 0.470 121 A N 1.730 124.538 122.820 -0.020 0.000 2.332 121 A HA 0.691 5.013 4.320 0.003 0.000 0.258 121 A C 0.514 177.831 177.584 -0.444 0.000 1.087 121 A CA 0.332 52.246 52.037 -0.204 0.000 0.802 121 A CB 0.054 18.916 19.000 -0.230 0.000 1.042 121 A HN 1.980 nan 8.150 nan 0.000 0.489 122 S N 1.610 117.023 115.700 -0.479 0.000 2.575 122 S HA 0.718 5.190 4.470 0.003 0.000 0.278 122 S C -0.992 173.362 174.600 -0.410 0.000 1.139 122 S CA -1.005 56.854 58.200 -0.569 0.000 0.954 122 S CB 1.393 64.177 63.200 -0.693 0.000 1.054 122 S HN 0.724 nan 8.310 nan 0.000 0.483 123 N N 1.246 119.693 118.700 -0.423 0.000 2.610 123 N HA 0.346 5.088 4.740 0.003 0.000 0.264 123 N C -1.414 174.053 175.510 -0.072 0.000 1.348 123 N CA -0.614 52.238 53.050 -0.330 0.000 0.819 123 N CB 2.278 40.335 38.487 -0.717 0.000 1.521 123 N HN 0.703 nan 8.380 nan 0.000 0.497 124 Q N 0.409 120.188 119.800 -0.035 0.000 2.205 124 Q HA 0.806 5.148 4.340 0.003 0.000 0.249 124 Q C -0.829 175.174 176.000 0.006 0.000 0.948 124 Q CA -0.753 55.038 55.803 -0.020 0.000 0.895 124 Q CB 1.846 30.549 28.738 -0.059 0.000 1.249 124 Q HN 0.669 nan 8.270 nan 0.000 0.458 125 A N 0.833 123.611 122.820 -0.070 0.000 2.587 125 A HA 0.346 4.668 4.320 0.003 0.000 0.293 125 A C -1.425 175.976 177.584 -0.305 0.000 1.087 125 A CA -0.652 51.230 52.037 -0.258 0.000 0.692 125 A CB 1.582 20.222 19.000 -0.600 0.000 1.291 125 A HN 0.669 nan 8.150 nan 0.000 0.407 126 D N 1.157 121.388 120.400 -0.281 0.000 2.896 126 D HA 0.316 4.958 4.640 0.003 0.000 0.240 126 D C 0.366 176.583 176.300 -0.138 0.000 1.193 126 D CA -0.273 53.636 54.000 -0.150 0.000 0.983 126 D CB -0.824 39.920 40.800 -0.093 0.000 1.074 126 D HN 0.399 nan 8.370 nan 0.000 0.496 127 F N 0.371 120.319 119.950 -0.003 0.000 2.161 127 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 127 F C 2.524 178.318 175.800 -0.010 0.000 1.089 127 F CA 0.845 58.840 58.000 -0.008 0.000 1.282 127 F CB -0.067 38.932 39.000 -0.001 0.000 1.010 127 F HN 0.259 nan 8.300 nan 0.000 0.485 128 Q N -0.126 119.772 119.800 0.164 0.000 2.112 128 Q HA -0.192 4.150 4.340 0.003 0.000 0.206 128 Q C 1.808 177.841 176.000 0.054 0.000 0.987 128 Q CA 2.281 58.138 55.803 0.090 0.000 0.858 128 Q CB -0.060 28.712 28.738 0.057 0.000 0.905 128 Q HN 0.248 nan 8.270 nan 0.000 0.420 129 S N -1.546 114.174 115.700 0.032 0.000 2.549 129 S HA 0.217 4.689 4.470 0.003 0.000 0.225 129 S C 0.184 174.786 174.600 0.004 0.000 1.039 129 S CA -0.213 57.995 58.200 0.014 0.000 0.942 129 S CB 0.662 63.864 63.200 0.002 0.000 0.881 129 S HN 0.167 nan 8.310 nan 0.000 0.503 130 K N 1.138 121.535 120.400 -0.006 0.000 2.972 130 K HA 0.435 4.757 4.320 0.003 0.000 0.209 130 K C 1.005 177.585 176.600 -0.034 0.000 1.128 130 K CA 0.019 56.289 56.287 -0.028 0.000 1.024 130 K CB 0.835 33.303 32.500 -0.054 0.000 0.754 130 K HN 0.170 nan 8.250 nan 0.000 0.454 131 A N 0.737 123.572 122.820 0.025 0.000 1.917 131 A HA -0.156 4.166 4.320 0.003 0.000 0.219 131 A C 2.094 179.686 177.584 0.014 0.000 1.182 131 A CA 1.762 53.847 52.037 0.080 0.000 0.633 131 A CB -0.481 18.603 19.000 0.140 0.000 0.819 131 A HN 0.139 nan 8.150 nan 0.000 0.448 132 V N 0.225 120.136 119.914 -0.005 0.000 2.407 132 V HA -0.220 3.902 4.120 0.003 0.000 0.248 132 V C 2.435 178.500 176.094 -0.049 0.000 1.055 132 V CA 2.068 64.353 62.300 -0.025 0.000 1.049 132 V CB -0.797 31.014 31.823 -0.020 0.000 0.662 132 V HN 0.523 nan 8.190 nan 0.000 0.455 133 E N 0.268 120.434 120.200 -0.056 0.000 2.107 133 E HA -0.091 4.261 4.350 0.003 0.000 0.191 133 E C 2.356 178.889 176.600 -0.111 0.000 0.982 133 E CA 1.025 57.383 56.400 -0.071 0.000 0.809 133 E CB -0.456 29.206 29.700 -0.063 0.000 0.756 133 E HN 0.520 nan 8.360 nan 0.000 0.459 134 V N 1.941 121.762 119.914 -0.155 0.000 2.295 134 V HA -0.242 3.880 4.120 0.003 0.000 0.246 134 V C 2.469 178.409 176.094 -0.256 0.000 1.049 134 V CA 1.407 63.550 62.300 -0.263 0.000 1.024 134 V CB -0.584 30.970 31.823 -0.448 0.000 0.648 134 V HN 0.174 nan 8.190 nan 0.000 0.447 135 I N 0.805 121.273 120.570 -0.170 0.000 2.151 135 I HA -0.323 3.849 4.170 0.003 0.000 0.243 135 I C 2.699 178.709 176.117 -0.179 0.000 1.080 135 I CA 1.871 63.058 61.300 -0.189 0.000 1.339 135 I CB -0.670 37.246 38.000 -0.140 0.000 1.039 135 I HN 0.315 nan 8.210 nan 0.000 0.409 136 A N 0.125 122.871 122.820 -0.124 0.000 1.898 136 A HA -0.260 4.062 4.320 0.003 0.000 0.216 136 A C 2.332 179.870 177.584 -0.077 0.000 1.181 136 A CA 1.883 53.867 52.037 -0.088 0.000 0.620 136 A CB -0.665 18.299 19.000 -0.059 0.000 0.819 136 A HN 0.542 nan 8.150 nan 0.000 0.442 137 E N -0.064 120.077 120.200 -0.097 0.000 2.051 137 E HA -0.153 4.199 4.350 0.003 0.000 0.192 137 E C 1.830 178.397 176.600 -0.056 0.000 0.991 137 E CA 1.658 58.025 56.400 -0.055 0.000 0.799 137 E CB -0.157 29.502 29.700 -0.070 0.000 0.748 137 E HN 0.312 nan 8.360 nan 0.000 0.449 138 V N 1.889 121.636 119.914 -0.278 0.000 2.343 138 V HA -0.244 3.878 4.120 0.003 0.000 0.247 138 V C 2.119 178.191 176.094 -0.037 0.000 1.051 138 V CA 1.847 63.892 62.300 -0.425 0.000 1.036 138 V CB -0.694 30.623 31.823 -0.844 0.000 0.654 138 V HN 0.318 nan 8.190 nan 0.000 0.451 139 N N 0.307 118.963 118.700 -0.073 0.000 2.120 139 N HA -0.129 4.613 4.740 0.003 0.000 0.188 139 N C 2.131 177.670 175.510 0.048 0.000 1.024 139 N CA 1.810 54.854 53.050 -0.009 0.000 0.852 139 N CB -0.439 38.013 38.487 -0.058 0.000 1.003 139 N HN 0.388 nan 8.380 nan 0.000 0.424 140 S N 0.060 115.792 115.700 0.054 0.000 2.368 140 S HA -0.145 4.327 4.470 0.003 0.000 0.225 140 S C 1.609 176.281 174.600 0.119 0.000 1.030 140 S CA 0.885 59.123 58.200 0.064 0.000 0.999 140 S CB -0.355 62.881 63.200 0.059 0.000 0.844 140 S HN 0.576 nan 8.310 nan 0.000 0.459 141 W N 2.509 123.824 121.300 0.024 0.000 2.335 141 W HA -0.215 4.443 4.660 -0.003 0.000 0.311 141 W C 2.401 178.973 176.519 0.088 0.000 1.213 141 W CA 1.590 58.992 57.345 0.095 0.000 1.274 141 W CB -0.685 28.909 29.460 0.223 0.000 1.148 141 W HN 0.238 nan 8.180 nan 0.000 0.498 142 A N -0.022 122.877 122.820 0.132 0.000 1.933 142 A HA -0.255 4.067 4.320 0.003 0.000 0.218 142 A C 1.987 179.441 177.584 -0.216 0.000 1.175 142 A CA 1.943 53.875 52.037 -0.175 0.000 0.628 142 A CB -1.066 18.019 19.000 0.142 0.000 0.814 142 A HN 0.573 nan 8.150 nan 0.000 0.444 143 E N -0.175 119.959 120.200 -0.111 0.000 2.072 143 E HA -0.226 4.126 4.350 0.003 0.000 0.191 143 E C 2.067 178.571 176.600 -0.159 0.000 0.985 143 E CA 1.415 57.747 56.400 -0.113 0.000 0.801 143 E CB -0.126 29.536 29.700 -0.064 0.000 0.750 143 E HN 0.636 nan 8.360 nan 0.000 0.452 144 K N 0.289 120.581 120.400 -0.181 0.000 2.057 144 K HA -0.164 4.158 4.320 0.003 0.000 0.207 144 K C 1.979 178.423 176.600 -0.259 0.000 1.049 144 K CA 1.339 57.514 56.287 -0.187 0.000 0.931 144 K CB 0.115 32.525 32.500 -0.149 0.000 0.714 144 K HN 0.037 nan 8.250 nan 0.000 0.440 145 E N -0.026 119.916 120.200 -0.430 0.000 2.150 145 E HA -0.100 4.252 4.350 0.003 0.000 0.193 145 E C 1.435 177.884 176.600 -0.251 0.000 0.985 145 E CA 1.530 57.681 56.400 -0.417 0.000 0.814 145 E CB 0.064 29.341 29.700 -0.705 0.000 0.752 145 E HN 0.487 nan 8.360 nan 0.000 0.466 146 T N -0.936 113.481 114.554 -0.228 0.000 3.251 146 T HA 0.104 4.456 4.350 0.003 0.000 0.259 146 T C 0.222 174.801 174.700 -0.201 0.000 0.998 146 T CA -0.439 61.554 62.100 -0.178 0.000 0.905 146 T CB -0.320 68.458 68.868 -0.149 0.000 1.067 146 T HN -0.020 nan 8.240 nan 0.000 0.569 147 N N 1.541 120.137 118.700 -0.174 0.000 2.710 147 N HA -0.233 4.509 4.740 0.003 0.000 0.249 147 N C 1.182 176.592 175.510 -0.168 0.000 1.059 147 N CA 1.105 54.062 53.050 -0.156 0.000 0.720 147 N CB -1.743 36.654 38.487 -0.149 0.000 0.983 147 N HN 1.067 nan 8.380 nan 0.000 0.544 148 G N -1.197 107.507 108.800 -0.161 0.000 2.179 148 G HA2 -0.363 3.599 3.960 0.003 0.000 0.260 148 G HA3 -0.363 3.599 3.960 0.003 0.000 0.260 148 G C 0.954 175.745 174.900 -0.181 0.000 0.977 148 G CA 0.575 45.589 45.100 -0.143 0.000 0.641 148 G HN 0.420 nan 8.290 nan 0.000 0.533 149 L N -0.432 120.625 121.223 -0.278 0.000 2.044 149 L HA 0.301 4.643 4.340 0.003 0.000 0.205 149 L C 1.587 178.329 176.870 -0.213 0.000 1.075 149 L CA 0.982 55.569 54.840 -0.421 0.000 0.747 149 L CB -0.119 41.361 42.059 -0.966 0.000 0.903 149 L HN 0.278 nan 8.230 nan 0.000 0.435 150 I N -1.243 119.248 120.570 -0.132 0.000 2.412 150 I HA 0.112 4.284 4.170 0.003 0.000 0.296 150 I C 0.800 176.895 176.117 -0.036 0.000 0.987 150 I CA -0.010 61.273 61.300 -0.027 0.000 1.180 150 I CB 2.069 40.089 38.000 0.033 0.000 1.340 150 I HN -0.181 nan 8.210 nan 0.000 0.455 151 T N 2.804 117.349 114.554 -0.015 0.000 2.964 151 T HA 0.124 4.476 4.350 0.003 0.000 0.250 151 T C 0.348 175.038 174.700 -0.017 0.000 0.982 151 T CA 0.313 62.400 62.100 -0.023 0.000 0.959 151 T CB 0.247 69.102 68.868 -0.022 0.000 1.141 151 T HN 0.654 nan 8.240 nan 0.000 0.494 152 E N 1.095 121.288 120.200 -0.010 0.000 3.544 152 E HA 0.300 4.652 4.350 0.003 0.000 0.264 152 E C 0.592 177.173 176.600 -0.032 0.000 1.225 152 E CA -0.109 56.274 56.400 -0.028 0.000 1.045 152 E CB 0.365 30.047 29.700 -0.029 0.000 1.338 152 E HN 0.052 nan 8.360 nan 0.000 0.395 153 V N 1.304 121.205 119.914 -0.022 0.000 2.343 153 V HA -0.134 3.988 4.120 0.003 0.000 0.247 153 V C 0.899 176.923 176.094 -0.117 0.000 1.051 153 V CA 1.122 63.414 62.300 -0.013 0.000 1.036 153 V CB -0.372 31.489 31.823 0.064 0.000 0.654 153 V HN 0.454 nan 8.190 nan 0.000 0.451 154 L N 1.508 122.576 121.223 -0.259 0.000 2.275 154 L HA 0.452 4.794 4.340 0.003 0.000 0.288 154 L C -2.376 174.319 176.870 -0.292 0.000 1.046 154 L CA -1.717 52.816 54.840 -0.511 0.000 0.805 154 L CB 0.638 42.271 42.059 -0.709 0.000 1.193 154 L HN 0.057 nan 8.230 nan 0.000 0.426 155 P HA 0.136 nan 4.420 nan 0.000 0.274 155 P C -0.614 176.619 177.300 -0.111 0.000 1.237 155 P CA -0.659 62.374 63.100 -0.112 0.000 0.793 155 P CB 0.462 32.133 31.700 -0.047 0.000 0.977 156 E N 0.766 120.924 120.200 -0.071 0.000 2.502 156 E HA 0.131 4.483 4.350 0.003 0.000 0.261 156 E C 1.117 177.694 176.600 -0.040 0.000 0.974 156 E CA 1.070 57.437 56.400 -0.056 0.000 0.936 156 E CB -0.326 29.352 29.700 -0.036 0.000 0.926 156 E HN 0.811 nan 8.360 nan 0.000 0.459 157 G N 2.394 111.173 108.800 -0.034 0.000 2.155 157 G HA2 -0.376 3.586 3.960 0.003 0.000 0.257 157 G HA3 -0.376 3.586 3.960 0.003 0.000 0.257 157 G C 0.929 175.833 174.900 0.007 0.000 0.983 157 G CA 0.798 45.892 45.100 -0.010 0.000 0.676 157 G HN 0.617 nan 8.290 nan 0.000 0.528 158 S N -1.317 114.373 115.700 -0.017 0.000 2.470 158 S HA 0.642 5.113 4.470 0.003 0.000 0.225 158 S C 1.176 175.856 174.600 0.134 0.000 1.006 158 S CA 1.360 59.592 58.200 0.054 0.000 0.934 158 S CB 0.386 63.552 63.200 -0.057 0.000 0.778 158 S HN 1.927 nan 8.310 nan 0.000 0.517 159 A N 1.503 124.356 122.820 0.055 0.000 2.374 159 A HA 0.745 5.067 4.320 0.003 0.000 0.317 159 A C -0.619 177.009 177.584 0.073 0.000 1.094 159 A CA -0.503 51.581 52.037 0.079 0.000 0.765 159 A CB 1.366 20.442 19.000 0.126 0.000 1.268 159 A HN 0.489 nan 8.150 nan 0.000 0.438 160 D N -0.726 119.702 120.400 0.048 0.000 2.904 160 D HA 0.319 4.961 4.640 0.003 0.000 0.290 160 D C 0.953 177.297 176.300 0.074 0.000 1.180 160 D CA 0.431 54.465 54.000 0.058 0.000 1.065 160 D CB -0.079 40.738 40.800 0.028 0.000 1.386 160 D HN 0.447 nan 8.370 nan 0.000 0.599 161 S N -1.267 114.466 115.700 0.055 0.000 2.481 161 S HA -0.068 4.404 4.470 0.003 0.000 0.231 161 S C 1.465 176.088 174.600 0.039 0.000 0.996 161 S CA 0.441 58.678 58.200 0.062 0.000 0.942 161 S CB -0.405 62.820 63.200 0.040 0.000 0.768 161 S HN 0.407 nan 8.310 nan 0.000 0.520 162 M N 1.763 121.367 119.600 0.006 0.000 2.502 162 M HA 0.219 4.701 4.480 0.003 0.000 0.243 162 M C 0.237 176.493 176.300 -0.073 0.000 1.130 162 M CA 0.373 55.661 55.300 -0.021 0.000 1.055 162 M CB -1.075 31.513 32.600 -0.021 0.000 1.457 162 M HN 0.123 nan 8.290 nan 0.000 0.488 163 T N 2.027 116.500 114.554 -0.136 0.000 2.853 163 T HA 0.109 4.461 4.350 0.003 0.000 0.298 163 T C 1.340 175.795 174.700 -0.408 0.000 0.978 163 T CA 0.262 62.142 62.100 -0.367 0.000 1.152 163 T CB 1.349 69.794 68.868 -0.705 0.000 0.914 163 T HN 0.130 nan 8.240 nan 0.000 0.539 164 K N 1.692 121.902 120.400 -0.316 0.000 2.325 164 K HA 0.296 4.618 4.320 0.003 0.000 0.203 164 K C -0.085 176.429 176.600 -0.144 0.000 1.128 164 K CA 0.133 56.324 56.287 -0.160 0.000 0.931 164 K CB 0.254 32.701 32.500 -0.089 0.000 1.125 164 K HN 0.390 nan 8.250 nan 0.000 0.487 165 L N 1.836 122.956 121.223 -0.172 0.000 2.476 165 L HA 0.486 4.828 4.340 0.003 0.000 0.269 165 L C -1.187 175.613 176.870 -0.117 0.000 0.965 165 L CA -0.683 54.097 54.840 -0.101 0.000 0.845 165 L CB 1.451 43.475 42.059 -0.058 0.000 1.259 165 L HN 0.167 nan 8.230 nan 0.000 0.403 166 I N 0.123 120.635 120.570 -0.097 0.000 2.892 166 I HA 0.687 4.859 4.170 0.003 0.000 0.306 166 I C -1.528 174.498 176.117 -0.152 0.000 1.078 166 I CA -0.679 60.620 61.300 -0.002 0.000 1.032 166 I CB 2.364 40.492 38.000 0.214 0.000 1.229 166 I HN 0.457 nan 8.210 nan 0.000 0.435 167 F N 2.797 122.893 119.950 0.244 0.000 2.520 167 F HA 0.810 5.336 4.527 -0.001 0.000 0.322 167 F C 0.202 176.206 175.800 0.341 0.000 1.103 167 F CA -0.637 57.526 58.000 0.271 0.000 0.926 167 F CB 2.273 41.366 39.000 0.155 0.000 1.154 167 F HN 0.673 nan 8.300 nan 0.000 0.453 168 A N 3.308 126.456 122.820 0.547 0.000 2.330 168 A HA 0.646 4.968 4.320 0.003 0.000 0.313 168 A C -1.233 176.651 177.584 0.500 0.000 1.124 168 A CA -0.575 51.751 52.037 0.481 0.000 0.774 168 A CB 1.078 20.279 19.000 0.336 0.000 1.198 168 A HN 0.702 nan 8.150 nan 0.000 0.465 169 N N 1.123 120.084 118.700 0.433 0.000 2.260 169 N HA 0.733 5.475 4.740 0.003 0.000 0.293 169 N C -1.313 174.408 175.510 0.352 0.000 1.058 169 N CA 0.086 53.389 53.050 0.422 0.000 0.824 169 N CB 2.366 41.099 38.487 0.410 0.000 1.551 169 N HN 0.951 nan 8.380 nan 0.000 0.475 170 A N 2.150 125.144 122.820 0.290 0.000 2.515 170 A HA 0.699 5.021 4.320 0.003 0.000 0.298 170 A C -1.947 175.768 177.584 0.218 0.000 1.059 170 A CA -0.572 51.569 52.037 0.173 0.000 0.698 170 A CB 1.517 20.597 19.000 0.134 0.000 1.289 170 A HN 0.513 nan 8.150 nan 0.000 0.404 171 L N 1.607 122.975 121.223 0.242 0.000 2.404 171 L HA 0.624 4.966 4.340 0.003 0.000 0.272 171 L C -1.494 175.605 176.870 0.382 0.000 0.980 171 L CA -0.354 54.656 54.840 0.284 0.000 0.836 171 L CB 1.417 43.613 42.059 0.228 0.000 1.238 171 L HN 0.719 nan 8.230 nan 0.000 0.408 172 Y N 5.571 125.987 120.300 0.194 0.000 2.342 172 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 172 Y C -1.618 174.420 175.900 0.230 0.000 1.067 172 Y CA -0.630 57.573 58.100 0.171 0.000 1.128 172 Y CB 1.384 39.873 38.460 0.048 0.000 1.200 172 Y HN 0.603 nan 8.280 nan 0.000 0.464 173 F N 6.692 126.290 119.950 -0.588 0.000 2.569 173 F HA 0.563 5.091 4.527 0.002 0.000 0.312 173 F C -1.729 173.555 175.800 -0.860 0.000 1.109 173 F CA -0.787 56.909 58.000 -0.506 0.000 0.919 173 F CB 1.368 40.324 39.000 -0.073 0.000 1.211 173 F HN 0.495 nan 8.300 nan 0.000 0.446 174 K N 4.465 124.137 120.400 -1.213 0.000 2.581 174 K HA 0.695 5.017 4.320 0.003 0.000 0.249 174 K C -1.403 174.518 176.600 -1.131 0.000 0.966 174 K CA -0.700 55.009 56.287 -0.964 0.000 0.811 174 K CB 1.884 34.081 32.500 -0.504 0.000 1.223 174 K HN 0.919 nan 8.250 nan 0.000 0.438 175 G N 1.434 109.590 108.800 -1.073 0.000 2.563 175 G HA2 0.441 4.403 3.960 0.003 0.000 0.302 175 G HA3 0.441 4.403 3.960 0.003 0.000 0.302 175 G C -1.100 173.563 174.900 -0.396 0.000 1.301 175 G CA -0.489 44.100 45.100 -0.852 0.000 0.965 175 G HN 0.425 nan 8.290 nan 0.000 0.480 176 T N 1.357 115.800 114.554 -0.184 0.000 2.845 176 T HA 0.288 4.640 4.350 0.003 0.000 0.288 176 T C -0.139 174.624 174.700 0.104 0.000 0.980 176 T CA 0.029 62.074 62.100 -0.091 0.000 1.071 176 T CB 0.551 69.408 68.868 -0.019 0.000 0.941 176 T HN 0.406 nan 8.240 nan 0.000 0.487 177 W N 2.307 123.735 121.300 0.214 0.000 2.170 177 W HA 0.102 4.764 4.660 0.003 0.000 0.342 177 W C 1.761 178.334 176.519 0.091 0.000 1.294 177 W CA -0.689 56.733 57.345 0.129 0.000 1.246 177 W CB 0.251 29.779 29.460 0.113 0.000 1.156 177 W HN 0.629 nan 8.180 nan 0.000 0.572 178 N N 1.003 119.913 118.700 0.349 0.000 2.223 178 N HA -0.151 4.591 4.740 0.003 0.000 0.185 178 N C -0.193 175.390 175.510 0.122 0.000 1.016 178 N CA 1.253 54.421 53.050 0.197 0.000 0.863 178 N CB 0.131 38.716 38.487 0.164 0.000 0.983 178 N HN 0.304 nan 8.380 nan 0.000 0.429 179 E N 0.887 121.140 120.200 0.088 0.000 2.235 179 E HA 0.077 4.429 4.350 0.003 0.000 0.252 179 E C -0.657 175.904 176.600 -0.065 0.000 0.886 179 E CA -0.491 55.882 56.400 -0.046 0.000 0.767 179 E CB 1.428 31.012 29.700 -0.193 0.000 1.205 179 E HN 0.398 nan 8.360 nan 0.000 0.421 180 K N 1.805 122.227 120.400 0.037 0.000 2.336 180 K HA 0.216 4.538 4.320 0.003 0.000 0.262 180 K C -0.470 176.100 176.600 -0.050 0.000 0.992 180 K CA 0.046 56.413 56.287 0.132 0.000 0.927 180 K CB 0.470 33.060 32.500 0.150 0.000 0.956 180 K HN 0.107 nan 8.250 nan 0.000 0.495 181 F N 0.279 120.297 119.950 0.112 0.000 2.399 181 F HA 0.098 4.628 4.527 0.004 0.000 0.328 181 F C 0.743 176.587 175.800 0.073 0.000 1.084 181 F CA -0.699 57.344 58.000 0.073 0.000 1.053 181 F CB 1.107 40.151 39.000 0.073 0.000 1.209 181 F HN 0.584 nan 8.300 nan 0.000 0.502 182 D N 2.356 122.891 120.400 0.226 0.000 2.352 182 D HA -0.024 4.618 4.640 0.003 0.000 0.245 182 D C 0.968 177.361 176.300 0.154 0.000 1.224 182 D CA 0.273 54.362 54.000 0.149 0.000 0.879 182 D CB 0.713 41.572 40.800 0.099 0.000 1.057 182 D HN 0.748 nan 8.370 nan 0.000 0.491 183 E N 1.932 122.211 120.200 0.132 0.000 2.267 183 E HA -0.165 4.187 4.350 0.003 0.000 0.197 183 E C 1.085 177.733 176.600 0.080 0.000 0.998 183 E CA 0.727 57.190 56.400 0.103 0.000 0.830 183 E CB 0.340 30.090 29.700 0.084 0.000 0.751 183 E HN 0.392 nan 8.360 nan 0.000 0.491 184 S N 0.474 116.219 115.700 0.075 0.000 2.442 184 S HA -0.091 4.381 4.470 0.003 0.000 0.236 184 S C 1.780 176.420 174.600 0.066 0.000 1.007 184 S CA 0.646 58.882 58.200 0.061 0.000 0.965 184 S CB -0.057 63.174 63.200 0.052 0.000 0.773 184 S HN 0.318 nan 8.310 nan 0.000 0.504 185 L N 1.005 122.279 121.223 0.084 0.000 2.477 185 L HA 0.087 4.428 4.340 0.003 0.000 0.220 185 L C 0.489 177.415 176.870 0.093 0.000 1.106 185 L CA 0.211 55.105 54.840 0.090 0.000 0.851 185 L CB -0.665 41.460 42.059 0.111 0.000 0.994 185 L HN 0.150 nan 8.230 nan 0.000 0.462 186 T N 2.254 116.862 114.554 0.090 0.000 2.908 186 T HA 0.093 4.445 4.350 0.003 0.000 0.301 186 T C 0.115 174.864 174.700 0.082 0.000 1.019 186 T CA 0.268 62.417 62.100 0.081 0.000 1.152 186 T CB 0.545 69.446 68.868 0.055 0.000 0.966 186 T HN 0.084 nan 8.240 nan 0.000 0.540 187 Q N 1.563 121.427 119.800 0.107 0.000 2.456 187 Q HA 0.327 4.669 4.340 0.003 0.000 0.284 187 Q C -0.489 175.600 176.000 0.149 0.000 1.061 187 Q CA -0.945 54.920 55.803 0.104 0.000 0.799 187 Q CB 1.732 30.523 28.738 0.089 0.000 1.445 187 Q HN 0.554 nan 8.270 nan 0.000 0.411 188 E N 0.449 120.724 120.200 0.124 0.000 2.404 188 E HA 0.585 4.937 4.350 0.003 0.000 0.261 188 E C 0.004 176.731 176.600 0.213 0.000 1.074 188 E CA 0.100 56.593 56.400 0.154 0.000 0.917 188 E CB 0.833 30.591 29.700 0.098 0.000 0.965 188 E HN 0.739 nan 8.360 nan 0.000 0.433 189 G N 0.992 109.984 108.800 0.321 0.000 2.576 189 G HA2 0.274 4.236 3.960 0.003 0.000 0.290 189 G HA3 0.274 4.236 3.960 0.003 0.000 0.290 189 G C -1.226 173.905 174.900 0.385 0.000 1.442 189 G CA -0.694 44.585 45.100 0.298 0.000 0.792 189 G HN 0.193 nan 8.290 nan 0.000 0.491 190 E N 0.130 120.450 120.200 0.201 0.000 2.229 190 E HA 0.372 4.724 4.350 0.003 0.000 0.283 190 E C -1.280 175.474 176.600 0.256 0.000 1.030 190 E CA -0.405 56.076 56.400 0.135 0.000 0.836 190 E CB 1.980 31.628 29.700 -0.086 0.000 1.068 190 E HN 0.314 nan 8.360 nan 0.000 0.401 191 F N 2.568 122.620 119.950 0.171 0.000 2.420 191 F HA 0.223 4.752 4.527 0.005 0.000 0.342 191 F C -0.128 175.682 175.800 0.017 0.000 1.113 191 F CA -0.759 57.387 58.000 0.242 0.000 1.059 191 F CB 0.780 39.917 39.000 0.229 0.000 1.128 191 F HN 0.361 nan 8.300 nan 0.000 0.475 192 H N 6.156 125.070 119.070 -0.259 0.000 2.690 192 H HA 0.346 4.904 4.556 0.003 0.000 0.289 192 H C -0.535 174.766 175.328 -0.044 0.000 1.089 192 H CA -0.584 55.407 56.048 -0.096 0.000 1.299 192 H CB 0.626 30.313 29.762 -0.125 0.000 1.405 192 H HN 0.416 nan 8.280 nan 0.000 0.463 193 L N 3.083 124.442 121.223 0.227 0.000 2.452 193 L HA -0.000 4.342 4.340 0.003 0.000 0.267 193 L C 1.285 178.241 176.870 0.143 0.000 1.188 193 L CA 0.338 55.325 54.840 0.245 0.000 0.821 193 L CB 0.463 42.636 42.059 0.191 0.000 1.102 193 L HN 0.742 nan 8.230 nan 0.000 0.470 194 L N 0.995 122.290 121.223 0.120 0.000 2.191 194 L HA -0.164 4.178 4.340 0.003 0.000 0.212 194 L C 1.364 178.262 176.870 0.046 0.000 1.103 194 L CA 0.876 55.757 54.840 0.067 0.000 0.769 194 L CB -0.443 41.644 42.059 0.047 0.000 0.908 194 L HN 0.801 nan 8.230 nan 0.000 0.438 195 D N -0.528 119.901 120.400 0.048 0.000 2.371 195 D HA -0.001 4.641 4.640 0.003 0.000 0.234 195 D C 1.489 177.811 176.300 0.036 0.000 1.049 195 D CA 0.845 54.865 54.000 0.032 0.000 0.907 195 D CB 0.075 40.890 40.800 0.025 0.000 0.891 195 D HN 0.297 nan 8.370 nan 0.000 0.531 196 G N -0.371 108.459 108.800 0.050 0.000 2.258 196 G HA2 -0.291 3.671 3.960 0.003 0.000 0.233 196 G HA3 -0.291 3.671 3.960 0.003 0.000 0.233 196 G C 0.147 175.085 174.900 0.063 0.000 1.006 196 G CA -0.010 45.119 45.100 0.050 0.000 0.620 196 G HN 0.548 nan 8.290 nan 0.000 0.511 197 N N 0.325 119.062 118.700 0.062 0.000 2.408 197 N HA 0.614 5.356 4.740 0.003 0.000 0.260 197 N C -0.156 175.392 175.510 0.063 0.000 1.242 197 N CA -0.201 52.884 53.050 0.057 0.000 0.959 197 N CB 0.515 39.032 38.487 0.050 0.000 1.201 197 N HN 0.203 nan 8.380 nan 0.000 0.511 198 K N -0.024 120.393 120.400 0.027 0.000 2.281 198 K HA 0.684 5.006 4.320 0.003 0.000 0.242 198 K C -1.205 175.418 176.600 0.038 0.000 0.971 198 K CA -0.822 55.451 56.287 -0.023 0.000 0.834 198 K CB 1.943 34.353 32.500 -0.151 0.000 1.181 198 K HN 0.379 nan 8.250 nan 0.000 0.435 199 V N -2.707 117.254 119.914 0.078 0.000 3.049 199 V HA 0.614 4.736 4.120 0.003 0.000 0.309 199 V C -0.769 175.391 176.094 0.109 0.000 1.148 199 V CA -0.839 61.515 62.300 0.089 0.000 0.990 199 V CB 1.990 33.871 31.823 0.097 0.000 1.039 199 V HN 0.670 nan 8.190 nan 0.000 0.430 200 T N 2.926 117.527 114.554 0.078 0.000 2.771 200 T HA 0.826 5.178 4.350 0.003 0.000 0.291 200 T C 0.058 174.800 174.700 0.070 0.000 0.954 200 T CA 0.424 62.581 62.100 0.096 0.000 1.045 200 T CB 1.056 69.964 68.868 0.068 0.000 0.917 200 T HN 1.548 nan 8.240 nan 0.000 0.484 201 A N 4.935 127.814 122.820 0.099 0.000 2.587 201 A HA 0.811 5.133 4.320 0.003 0.000 0.293 201 A C -3.048 174.514 177.584 -0.037 0.000 1.087 201 A CA -2.064 49.954 52.037 -0.032 0.000 0.692 201 A CB 1.308 20.210 19.000 -0.163 0.000 1.291 201 A HN 0.485 nan 8.150 nan 0.000 0.407 202 P HA 0.402 nan 4.420 nan 0.000 0.270 202 P C -1.157 176.051 177.300 -0.155 0.000 1.242 202 P CA 0.547 63.620 63.100 -0.044 0.000 0.768 202 P CB -0.186 31.487 31.700 -0.045 0.000 0.820 203 F N 2.926 122.892 119.950 0.027 0.000 2.427 203 F HA 0.410 4.940 4.527 0.005 0.000 0.346 203 F C 1.032 176.802 175.800 -0.050 0.000 1.120 203 F CA -0.701 57.299 58.000 -0.000 0.000 1.033 203 F CB 1.026 40.035 39.000 0.015 0.000 1.126 203 F HN 0.079 nan 8.300 nan 0.000 0.462 204 M N 2.382 121.992 119.600 0.017 0.000 2.241 204 M HA 0.351 4.833 4.480 0.003 0.000 0.335 204 M C 0.214 176.518 176.300 0.006 0.000 1.122 204 M CA 0.225 55.477 55.300 -0.080 0.000 1.164 204 M CB 1.203 33.520 32.600 -0.472 0.000 1.459 204 M HN 0.622 nan 8.290 nan 0.000 0.461 205 T N 0.044 114.696 114.554 0.164 0.000 2.841 205 T HA 0.654 5.006 4.350 0.003 0.000 0.296 205 T C -1.577 173.374 174.700 0.418 0.000 1.166 205 T CA -0.531 61.719 62.100 0.250 0.000 1.007 205 T CB 1.932 70.900 68.868 0.166 0.000 1.253 205 T HN 0.770 nan 8.240 nan 0.000 0.511 206 S N 0.168 116.131 115.700 0.439 0.000 2.567 206 S HA 0.503 4.975 4.470 0.003 0.000 0.270 206 S C -0.682 173.984 174.600 0.111 0.000 1.152 206 S CA -0.578 57.765 58.200 0.238 0.000 0.835 206 S CB 1.704 64.981 63.200 0.129 0.000 1.115 206 S HN 0.726 nan 8.310 nan 0.000 0.459 207 K N 0.820 121.218 120.400 -0.003 0.000 2.374 207 K HA 0.263 4.585 4.320 0.003 0.000 0.202 207 K C 0.088 176.613 176.600 -0.125 0.000 1.040 207 K CA -0.176 56.083 56.287 -0.047 0.000 1.085 207 K CB 0.350 32.838 32.500 -0.020 0.000 0.873 207 K HN 0.442 nan 8.250 nan 0.000 0.539 208 K N 1.633 121.930 120.400 -0.172 0.000 2.230 208 K HA 0.065 4.387 4.320 0.003 0.000 0.253 208 K C -0.025 176.387 176.600 -0.313 0.000 1.008 208 K CA 0.370 56.522 56.287 -0.225 0.000 0.910 208 K CB 0.469 32.821 32.500 -0.247 0.000 0.994 208 K HN -0.068 nan 8.250 nan 0.000 0.495 209 K N 1.918 122.136 120.400 -0.303 0.000 2.237 209 K HA 0.070 4.392 4.320 0.003 0.000 0.270 209 K C 0.038 176.353 176.600 -0.474 0.000 1.015 209 K CA -0.247 55.830 56.287 -0.350 0.000 0.949 209 K CB 0.593 32.919 32.500 -0.290 0.000 0.976 209 K HN 0.345 nan 8.250 nan 0.000 0.472 210 Q N 1.488 120.981 119.800 -0.512 0.000 2.413 210 Q HA 0.221 4.563 4.340 0.003 0.000 0.276 210 Q C -0.963 174.778 176.000 -0.432 0.000 1.099 210 Q CA -0.808 54.665 55.803 -0.550 0.000 0.814 210 Q CB 1.092 29.392 28.738 -0.730 0.000 1.379 210 Q HN 0.459 nan 8.270 nan 0.000 0.436 211 Y N 0.549 120.720 120.300 -0.215 0.000 2.576 211 Y HA 0.206 4.758 4.550 0.003 0.000 0.348 211 Y C 0.083 175.905 175.900 -0.130 0.000 1.212 211 Y CA -0.111 57.913 58.100 -0.126 0.000 1.683 211 Y CB -0.071 38.351 38.460 -0.063 0.000 1.484 211 Y HN 0.075 nan 8.280 nan 0.000 0.477 212 V N 1.976 121.878 119.914 -0.020 0.000 2.588 212 V HA 0.516 4.638 4.120 0.003 0.000 0.304 212 V C -0.268 175.828 176.094 0.003 0.000 1.042 212 V CA -0.883 61.404 62.300 -0.022 0.000 0.877 212 V CB 2.140 33.931 31.823 -0.054 0.000 0.996 212 V HN 0.507 nan 8.190 nan 0.000 0.425 213 S N 2.476 118.190 115.700 0.025 0.000 2.513 213 S HA 0.863 5.335 4.470 0.003 0.000 0.299 213 S C -0.120 174.328 174.600 -0.254 0.000 1.087 213 S CA -0.478 57.628 58.200 -0.158 0.000 1.012 213 S CB 1.940 65.003 63.200 -0.229 0.000 1.044 213 S HN 1.097 nan 8.310 nan 0.000 0.485 214 A N 2.105 124.678 122.820 -0.411 0.000 2.312 214 A HA 0.862 5.184 4.320 0.003 0.000 0.326 214 A C -1.426 175.725 177.584 -0.722 0.000 1.172 214 A CA -0.390 51.427 52.037 -0.366 0.000 0.821 214 A CB 0.383 19.284 19.000 -0.165 0.000 1.166 214 A HN 0.751 nan 8.150 nan 0.000 0.493 215 Y N -0.589 119.514 120.300 -0.328 0.000 2.790 215 Y HA 0.411 4.963 4.550 0.003 0.000 0.323 215 Y C -0.033 175.644 175.900 -0.373 0.000 1.230 215 Y CA -0.943 56.894 58.100 -0.438 0.000 1.121 215 Y CB 0.938 38.885 38.460 -0.856 0.000 1.328 215 Y HN 0.630 nan 8.280 nan 0.000 0.514 216 D N 0.378 120.759 120.400 -0.032 0.000 2.367 216 D HA 0.337 4.979 4.640 0.003 0.000 0.255 216 D C 0.833 177.222 176.300 0.149 0.000 1.300 216 D CA 1.605 55.641 54.000 0.060 0.000 0.959 216 D CB -0.132 40.745 40.800 0.128 0.000 1.064 216 D HN 0.773 nan 8.370 nan 0.000 0.509 217 G N 2.874 111.755 108.800 0.136 0.000 2.195 217 G HA2 -0.170 3.792 3.960 0.003 0.000 0.224 217 G HA3 -0.170 3.792 3.960 0.003 0.000 0.224 217 G C 0.116 175.269 174.900 0.421 0.000 0.990 217 G CA 0.225 45.488 45.100 0.271 0.000 0.639 217 G HN 0.682 nan 8.290 nan 0.000 0.514 218 F N -1.578 118.506 119.950 0.225 0.000 2.817 218 F HA 0.854 5.384 4.527 0.005 0.000 0.317 218 F C -0.799 175.205 175.800 0.341 0.000 1.168 218 F CA -1.817 56.342 58.000 0.265 0.000 0.911 218 F CB 0.678 39.855 39.000 0.295 0.000 1.337 218 F HN 0.043 nan 8.300 nan 0.000 0.464 219 K N 0.875 121.591 120.400 0.527 0.000 2.443 219 K HA 0.837 5.159 4.320 0.003 0.000 0.251 219 K C -1.883 175.166 176.600 0.748 0.000 0.972 219 K CA -1.235 55.354 56.287 0.503 0.000 0.833 219 K CB 3.068 35.816 32.500 0.414 0.000 1.317 219 K HN 0.527 nan 8.250 nan 0.000 0.441 220 V N 2.333 122.621 119.914 0.624 0.000 2.588 220 V HA 0.427 4.549 4.120 0.003 0.000 0.304 220 V C -1.241 174.961 176.094 0.179 0.000 1.042 220 V CA -0.952 61.607 62.300 0.432 0.000 0.877 220 V CB 1.635 33.681 31.823 0.371 0.000 0.996 220 V HN 0.562 nan 8.190 nan 0.000 0.425 221 L N 4.002 125.202 121.223 -0.039 0.000 2.341 221 L HA 0.974 5.316 4.340 0.003 0.000 0.278 221 L C 0.228 177.141 176.870 0.072 0.000 1.005 221 L CA 0.176 54.840 54.840 -0.293 0.000 0.818 221 L CB 1.720 43.111 42.059 -1.113 0.000 1.259 221 L HN 0.721 nan 8.230 nan 0.000 0.418 222 G N 5.587 114.439 108.800 0.087 0.000 2.372 222 G HA2 0.605 4.567 3.960 0.003 0.000 0.323 222 G HA3 0.605 4.567 3.960 0.003 0.000 0.323 222 G C -1.312 173.529 174.900 -0.098 0.000 1.152 222 G CA -0.540 44.531 45.100 -0.047 0.000 0.906 222 G HN 0.611 nan 8.290 nan 0.000 0.460 223 L N 4.018 125.120 121.223 -0.201 0.000 2.366 223 L HA 0.308 4.650 4.340 0.003 0.000 0.266 223 L C -2.310 174.454 176.870 -0.177 0.000 1.010 223 L CA -1.972 52.724 54.840 -0.240 0.000 0.879 223 L CB 2.492 44.210 42.059 -0.569 0.000 1.228 223 L HN 0.318 nan 8.230 nan 0.000 0.439 224 P HA 0.068 nan 4.420 nan 0.000 0.271 224 P C -1.160 176.242 177.300 0.170 0.000 1.216 224 P CA 0.071 63.194 63.100 0.037 0.000 0.776 224 P CB 0.339 32.080 31.700 0.067 0.000 0.881 225 Y N 1.279 121.811 120.300 0.387 0.000 2.310 225 Y HA 0.263 4.815 4.550 0.003 0.000 0.326 225 Y C 0.943 176.991 175.900 0.248 0.000 1.151 225 Y CA -0.760 57.550 58.100 0.350 0.000 1.195 225 Y CB 0.472 39.129 38.460 0.329 0.000 1.210 225 Y HN 0.243 nan 8.280 nan 0.000 0.483 226 L N 2.737 124.170 121.223 0.350 0.000 2.593 226 L HA -0.132 4.210 4.340 0.003 0.000 0.287 226 L C 0.913 177.909 176.870 0.211 0.000 1.243 226 L CA 0.986 55.960 54.840 0.223 0.000 0.890 226 L CB 0.447 42.600 42.059 0.156 0.000 1.134 226 L HN 0.868 nan 8.230 nan 0.000 0.502 227 Q N 3.119 123.017 119.800 0.164 0.000 2.462 227 Q HA 0.230 4.572 4.340 0.003 0.000 0.224 227 Q C 1.240 177.304 176.000 0.106 0.000 0.911 227 Q CA 0.616 56.511 55.803 0.153 0.000 0.925 227 Q CB 0.262 29.074 28.738 0.124 0.000 1.063 227 Q HN 1.105 nan 8.270 nan 0.000 0.572 228 G N 1.067 109.916 108.800 0.081 0.000 2.622 228 G HA2 -0.361 3.601 3.960 0.003 0.000 0.307 228 G HA3 -0.361 3.601 3.960 0.003 0.000 0.307 228 G C 0.343 175.274 174.900 0.052 0.000 1.226 228 G CA 0.652 45.787 45.100 0.057 0.000 0.997 228 G HN 0.384 nan 8.290 nan 0.000 0.551 229 Q N 1.219 121.045 119.800 0.044 0.000 2.319 229 Q HA 0.198 4.540 4.340 0.003 0.000 0.202 229 Q C 0.633 176.658 176.000 0.042 0.000 0.896 229 Q CA 0.294 56.119 55.803 0.037 0.000 0.942 229 Q CB 0.135 28.889 28.738 0.027 0.000 1.083 229 Q HN 0.617 nan 8.270 nan 0.000 0.510 230 D N 1.205 121.640 120.400 0.059 0.000 2.425 230 D HA 0.008 4.650 4.640 0.003 0.000 0.247 230 D C 0.749 177.080 176.300 0.051 0.000 1.147 230 D CA 0.259 54.301 54.000 0.071 0.000 0.879 230 D CB 0.978 41.852 40.800 0.123 0.000 1.179 230 D HN -0.097 nan 8.370 nan 0.000 0.456 231 K N 2.586 123.003 120.400 0.029 0.000 2.217 231 K HA -0.003 4.319 4.320 0.003 0.000 0.202 231 K C 0.631 177.212 176.600 -0.031 0.000 1.051 231 K CA 0.379 56.668 56.287 0.004 0.000 0.952 231 K CB 0.228 32.727 32.500 -0.002 0.000 0.736 231 K HN 0.317 nan 8.250 nan 0.000 0.453 232 R N 1.428 121.892 120.500 -0.061 0.000 2.643 232 R HA 0.024 4.366 4.340 0.003 0.000 0.270 232 R C 0.110 176.272 176.300 -0.230 0.000 1.061 232 R CA 0.012 55.975 56.100 -0.229 0.000 1.107 232 R CB 0.332 30.392 30.300 -0.400 0.000 0.999 232 R HN -0.091 nan 8.270 nan 0.000 0.460 233 Q N 2.957 122.578 119.800 -0.298 0.000 2.363 233 Q HA 0.274 4.616 4.340 0.003 0.000 0.265 233 Q C -1.675 174.237 176.000 -0.147 0.000 1.032 233 Q CA -0.206 55.525 55.803 -0.119 0.000 0.746 233 Q CB 0.563 29.285 28.738 -0.026 0.000 1.237 233 Q HN 0.402 nan 8.270 nan 0.000 0.475 234 F N 1.212 121.307 119.950 0.243 0.000 2.397 234 F HA 0.709 5.238 4.527 0.004 0.000 0.331 234 F C 0.515 176.557 175.800 0.403 0.000 1.090 234 F CA -0.271 57.930 58.000 0.334 0.000 1.065 234 F CB 1.963 41.216 39.000 0.422 0.000 1.184 234 F HN 0.395 nan 8.300 nan 0.000 0.499 235 S N 2.483 118.472 115.700 0.481 0.000 2.618 235 S HA 0.583 5.055 4.470 0.003 0.000 0.277 235 S C -1.137 173.509 174.600 0.076 0.000 1.138 235 S CA -0.916 57.359 58.200 0.126 0.000 0.844 235 S CB 2.178 65.223 63.200 -0.259 0.000 1.127 235 S HN 0.660 nan 8.310 nan 0.000 0.474 236 M N 2.316 121.855 119.600 -0.102 0.000 2.294 236 M HA 0.590 5.072 4.480 0.003 0.000 0.335 236 M C -2.214 173.925 176.300 -0.269 0.000 1.079 236 M CA -0.468 54.831 55.300 -0.001 0.000 0.982 236 M CB 0.936 33.700 32.600 0.273 0.000 1.651 236 M HN 0.741 nan 8.290 nan 0.000 0.437 237 Y N 3.750 124.114 120.300 0.108 0.000 2.377 237 Y HA 0.546 5.098 4.550 0.002 0.000 0.339 237 Y C -1.240 174.626 175.900 -0.055 0.000 1.011 237 Y CA -0.365 57.772 58.100 0.062 0.000 1.093 237 Y CB 1.494 39.975 38.460 0.036 0.000 1.201 237 Y HN 0.527 nan 8.280 nan 0.000 0.455 238 F N 2.622 122.630 119.950 0.097 0.000 2.426 238 F HA 0.447 4.977 4.527 0.004 0.000 0.348 238 F C -1.055 174.849 175.800 0.172 0.000 1.124 238 F CA -1.089 57.066 58.000 0.259 0.000 1.008 238 F CB 0.949 40.070 39.000 0.203 0.000 1.139 238 F HN 0.358 nan 8.300 nan 0.000 0.452 239 Y N 4.399 125.056 120.300 0.594 0.000 2.402 239 Y HA 0.488 5.040 4.550 0.003 0.000 0.332 239 Y C -0.605 175.565 175.900 0.450 0.000 0.960 239 Y CA -0.944 57.455 58.100 0.499 0.000 1.228 239 Y CB 1.265 39.900 38.460 0.293 0.000 1.120 239 Y HN 0.397 nan 8.280 nan 0.000 0.491 240 L N 7.351 128.898 121.223 0.540 0.000 2.295 240 L HA 0.620 4.962 4.340 0.003 0.000 0.281 240 L C -2.724 174.345 176.870 0.332 0.000 1.018 240 L CA -2.665 52.347 54.840 0.287 0.000 0.841 240 L CB 0.874 42.842 42.059 -0.153 0.000 1.218 240 L HN 0.260 nan 8.230 nan 0.000 0.424 241 P HA 0.106 nan 4.420 nan 0.000 0.267 241 P C -0.231 177.264 177.300 0.325 0.000 1.200 241 P CA -0.028 63.268 63.100 0.326 0.000 0.772 241 P CB 0.715 32.561 31.700 0.244 0.000 0.855 242 D N 0.755 121.297 120.400 0.236 0.000 2.117 242 D HA -0.072 4.570 4.640 0.003 0.000 0.197 242 D C 0.853 177.157 176.300 0.006 0.000 0.987 242 D CA 1.251 55.327 54.000 0.127 0.000 0.829 242 D CB -0.476 40.377 40.800 0.087 0.000 0.961 242 D HN 0.400 nan 8.370 nan 0.000 0.460 243 A N 0.810 123.630 122.820 0.001 0.000 2.363 243 A HA 0.160 4.482 4.320 0.003 0.000 0.270 243 A C 1.103 178.565 177.584 -0.203 0.000 1.121 243 A CA -0.490 51.479 52.037 -0.113 0.000 0.800 243 A CB 0.447 19.421 19.000 -0.044 0.000 1.052 243 A HN -0.051 nan 8.150 nan 0.000 0.493 244 N N 1.665 120.126 118.700 -0.398 0.000 2.137 244 N HA -0.169 4.573 4.740 0.003 0.000 0.190 244 N C 0.835 176.308 175.510 -0.062 0.000 1.017 244 N CA 1.905 54.713 53.050 -0.403 0.000 0.859 244 N CB -0.159 38.107 38.487 -0.370 0.000 1.002 244 N HN 0.848 nan 8.380 nan 0.000 0.428 245 N N -0.730 117.943 118.700 -0.044 0.000 2.320 245 N HA 0.135 4.877 4.740 0.003 0.000 0.237 245 N C 1.023 176.547 175.510 0.024 0.000 1.129 245 N CA 0.011 53.065 53.050 0.006 0.000 0.854 245 N CB -0.329 38.153 38.487 -0.009 0.000 1.083 245 N HN 0.038 nan 8.380 nan 0.000 0.504 246 G N 0.154 108.986 108.800 0.053 0.000 2.813 246 G HA2 -0.066 3.896 3.960 0.003 0.000 0.209 246 G HA3 -0.066 3.896 3.960 0.003 0.000 0.209 246 G C 1.202 176.133 174.900 0.051 0.000 1.150 246 G CA -0.068 45.067 45.100 0.057 0.000 0.785 246 G HN 0.264 nan 8.290 nan 0.000 0.535 247 L N 1.345 122.603 121.223 0.060 0.000 1.990 247 L HA -0.109 4.233 4.340 0.003 0.000 0.213 247 L C 2.879 179.736 176.870 -0.023 0.000 1.072 247 L CA 2.454 57.314 54.840 0.033 0.000 0.755 247 L CB -0.954 41.125 42.059 0.033 0.000 0.889 247 L HN 0.232 nan 8.230 nan 0.000 0.432 248 S N -1.168 114.516 115.700 -0.026 0.000 2.370 248 S HA -0.202 4.270 4.470 0.003 0.000 0.226 248 S C 1.699 176.261 174.600 -0.064 0.000 1.033 248 S CA 1.591 59.761 58.200 -0.050 0.000 1.011 248 S CB -0.396 62.779 63.200 -0.042 0.000 0.852 248 S HN 0.595 nan 8.310 nan 0.000 0.457 249 D N 0.842 121.214 120.400 -0.046 0.000 2.144 249 D HA -0.034 4.608 4.640 0.003 0.000 0.200 249 D C 1.861 178.105 176.300 -0.094 0.000 0.978 249 D CA 0.674 54.644 54.000 -0.051 0.000 0.833 249 D CB -0.526 40.264 40.800 -0.016 0.000 0.961 249 D HN 0.355 nan 8.370 nan 0.000 0.470 250 L N 0.474 121.633 121.223 -0.106 0.000 2.046 250 L HA -0.108 4.234 4.340 0.003 0.000 0.208 250 L C 1.966 178.637 176.870 -0.332 0.000 1.077 250 L CA 1.346 56.051 54.840 -0.225 0.000 0.747 250 L CB -0.612 41.334 42.059 -0.188 0.000 0.896 250 L HN 0.017 nan 8.230 nan 0.000 0.432 251 L N -0.605 120.473 121.223 -0.242 0.000 2.093 251 L HA -0.135 4.207 4.340 0.003 0.000 0.208 251 L C 2.017 178.744 176.870 -0.238 0.000 1.085 251 L CA 1.618 56.300 54.840 -0.264 0.000 0.755 251 L CB -0.935 41.021 42.059 -0.171 0.000 0.904 251 L HN 0.291 nan 8.230 nan 0.000 0.435 252 D N -0.180 120.118 120.400 -0.172 0.000 2.104 252 D HA -0.248 4.394 4.640 0.003 0.000 0.194 252 D C 2.083 178.286 176.300 -0.162 0.000 0.994 252 D CA 1.490 55.410 54.000 -0.134 0.000 0.830 252 D CB -0.074 40.673 40.800 -0.088 0.000 0.959 252 D HN 0.391 nan 8.370 nan 0.000 0.452 253 K N 0.705 120.987 120.400 -0.197 0.000 2.009 253 K HA -0.147 4.175 4.320 0.003 0.000 0.210 253 K C 2.283 178.677 176.600 -0.343 0.000 1.049 253 K CA 1.046 57.209 56.287 -0.207 0.000 0.929 253 K CB -0.268 32.114 32.500 -0.196 0.000 0.714 253 K HN 0.083 nan 8.250 nan 0.000 0.440 254 I N 0.916 121.100 120.570 -0.643 0.000 2.163 254 I HA -0.298 3.874 4.170 0.003 0.000 0.243 254 I C 2.300 178.172 176.117 -0.408 0.000 1.085 254 I CA 1.179 61.926 61.300 -0.922 0.000 1.347 254 I CB -0.274 37.049 38.000 -1.129 0.000 1.044 254 I HN 0.038 nan 8.210 nan 0.000 0.408 255 V N 0.825 120.573 119.914 -0.277 0.000 2.490 255 V HA -0.235 3.887 4.120 0.003 0.000 0.250 255 V C 2.335 178.375 176.094 -0.089 0.000 1.061 255 V CA 2.225 64.439 62.300 -0.145 0.000 1.064 255 V CB -0.625 31.141 31.823 -0.095 0.000 0.670 255 V HN 0.611 nan 8.190 nan 0.000 0.461 256 S N -1.877 113.771 115.700 -0.087 0.000 2.575 256 S HA 0.049 4.520 4.470 0.003 0.000 0.215 256 S C 0.792 175.388 174.600 -0.006 0.000 0.966 256 S CA 0.008 58.185 58.200 -0.038 0.000 0.911 256 S CB -0.021 63.160 63.200 -0.031 0.000 0.780 256 S HN 0.502 nan 8.310 nan 0.000 0.514 257 T N 4.631 119.189 114.554 0.006 0.000 2.874 257 T HA 0.456 4.808 4.350 0.003 0.000 0.321 257 T C -2.958 171.802 174.700 0.101 0.000 1.075 257 T CA -1.571 60.579 62.100 0.084 0.000 0.966 257 T CB 1.323 70.305 68.868 0.191 0.000 1.001 257 T HN 0.058 nan 8.240 nan 0.000 0.476 258 P HA 0.159 nan 4.420 nan 0.000 0.265 258 P C 1.163 178.506 177.300 0.071 0.000 1.187 258 P CA 0.830 63.957 63.100 0.045 0.000 0.766 258 P CB 0.288 31.999 31.700 0.019 0.000 0.820 259 G N 2.265 111.100 108.800 0.058 0.000 2.187 259 G HA2 -0.367 3.595 3.960 0.003 0.000 0.261 259 G HA3 -0.367 3.595 3.960 0.003 0.000 0.261 259 G C 0.767 175.729 174.900 0.103 0.000 1.000 259 G CA 0.409 45.542 45.100 0.055 0.000 0.718 259 G HN 0.538 nan 8.290 nan 0.000 0.519 260 F N 0.416 120.381 119.950 0.026 0.000 2.087 260 F HA -0.126 4.403 4.527 0.004 0.000 0.299 260 F C 2.517 178.407 175.800 0.150 0.000 1.100 260 F CA 2.443 60.490 58.000 0.080 0.000 1.226 260 F CB -0.206 38.757 39.000 -0.062 0.000 0.983 260 F HN 0.242 nan 8.300 nan 0.000 0.479 261 L N 0.056 121.434 121.223 0.258 0.000 2.046 261 L HA -0.249 4.093 4.340 0.003 0.000 0.208 261 L C 1.918 178.791 176.870 0.004 0.000 1.077 261 L CA 1.824 56.755 54.840 0.152 0.000 0.747 261 L CB -0.957 41.184 42.059 0.136 0.000 0.896 261 L HN 0.132 nan 8.230 nan 0.000 0.432 262 D N -0.375 120.021 120.400 -0.006 0.000 2.265 262 D HA -0.163 4.479 4.640 0.003 0.000 0.208 262 D C 1.523 177.761 176.300 -0.103 0.000 0.977 262 D CA 0.928 54.902 54.000 -0.044 0.000 0.871 262 D CB -0.193 40.591 40.800 -0.027 0.000 0.925 262 D HN 0.306 nan 8.370 nan 0.000 0.485 263 N N -0.541 118.059 118.700 -0.167 0.000 2.205 263 N HA 0.013 4.755 4.740 0.003 0.000 0.201 263 N C -0.327 174.785 175.510 -0.663 0.000 1.128 263 N CA 0.178 53.025 53.050 -0.339 0.000 0.867 263 N CB 0.491 38.768 38.487 -0.349 0.000 0.996 263 N HN 0.272 nan 8.380 nan 0.000 0.503 264 H N 0.071 118.941 119.070 -0.332 0.000 2.551 264 H HA 0.404 4.962 4.556 0.004 0.000 0.238 264 H C -0.614 174.654 175.328 -0.099 0.000 1.345 264 H CA -0.112 55.768 56.048 -0.281 0.000 1.105 264 H CB 0.332 29.759 29.762 -0.557 0.000 1.805 264 H HN -0.022 nan 8.280 nan 0.000 0.553 265 I N 2.671 123.216 120.570 -0.042 0.000 2.359 265 I HA 0.272 4.444 4.170 0.003 0.000 0.284 265 I C -2.323 173.831 176.117 0.062 0.000 1.018 265 I CA -2.131 59.119 61.300 -0.084 0.000 1.173 265 I CB 1.701 39.619 38.000 -0.136 0.000 1.326 265 I HN 0.088 nan 8.210 nan 0.000 0.462 266 P HA 0.268 nan 4.420 nan 0.000 0.276 266 P C -0.012 177.380 177.300 0.154 0.000 1.253 266 P CA -0.260 62.940 63.100 0.166 0.000 0.766 266 P CB 0.752 32.575 31.700 0.206 0.000 0.845 267 R N 1.877 122.462 120.500 0.142 0.000 2.404 267 R HA 0.191 4.533 4.340 0.003 0.000 0.237 267 R C 0.476 176.951 176.300 0.290 0.000 0.907 267 R CA -0.086 56.098 56.100 0.140 0.000 1.063 267 R CB 0.571 30.908 30.300 0.062 0.000 1.134 267 R HN 0.416 nan 8.270 nan 0.000 0.529 268 R N 1.254 121.901 120.500 0.245 0.000 2.445 268 R HA 0.236 4.578 4.340 0.003 0.000 0.308 268 R C -0.588 175.696 176.300 -0.027 0.000 0.961 268 R CA -0.482 55.690 56.100 0.119 0.000 0.862 268 R CB 1.854 32.168 30.300 0.022 0.000 1.144 268 R HN 0.010 nan 8.270 nan 0.000 0.447 269 Q N 2.094 121.709 119.800 -0.307 0.000 2.293 269 Q HA 0.224 4.566 4.340 0.003 0.000 0.263 269 Q C 0.050 175.884 176.000 -0.278 0.000 1.002 269 Q CA -0.274 55.225 55.803 -0.507 0.000 0.910 269 Q CB 1.344 29.692 28.738 -0.650 0.000 1.185 269 Q HN 0.412 nan 8.270 nan 0.000 0.401 270 V N -0.376 119.388 119.914 -0.249 0.000 3.113 270 V HA 0.523 4.645 4.120 0.003 0.000 0.316 270 V C -0.501 175.477 176.094 -0.194 0.000 1.125 270 V CA -1.297 60.896 62.300 -0.177 0.000 1.026 270 V CB 1.849 33.597 31.823 -0.124 0.000 1.080 270 V HN 0.648 nan 8.190 nan 0.000 0.444 271 K N 1.403 121.716 120.400 -0.145 0.000 2.368 271 K HA 0.510 4.831 4.320 0.003 0.000 0.282 271 K C -0.424 176.101 176.600 -0.125 0.000 1.035 271 K CA -0.219 55.987 56.287 -0.135 0.000 0.973 271 K CB 1.017 33.460 32.500 -0.095 0.000 0.957 271 K HN 0.988 nan 8.250 nan 0.000 0.474 272 V N 2.077 121.903 119.914 -0.147 0.000 2.547 272 V HA 0.443 4.565 4.120 0.003 0.000 0.299 272 V C 0.758 176.832 176.094 -0.034 0.000 1.040 272 V CA -0.745 61.498 62.300 -0.095 0.000 0.913 272 V CB 1.683 33.397 31.823 -0.182 0.000 0.992 272 V HN 0.985 nan 8.190 nan 0.000 0.449 273 R N 2.194 122.701 120.500 0.012 0.000 2.024 273 R HA 0.317 4.659 4.340 0.003 0.000 0.216 273 R C 0.697 177.033 176.300 0.060 0.000 1.259 273 R CA 0.148 56.261 56.100 0.022 0.000 1.001 273 R CB 0.147 30.456 30.300 0.014 0.000 0.881 273 R HN 0.854 nan 8.270 nan 0.000 0.459 274 E N 0.388 120.635 120.200 0.079 0.000 2.174 274 E HA 0.155 4.507 4.350 0.003 0.000 0.282 274 E C -1.696 175.031 176.600 0.212 0.000 0.992 274 E CA -0.406 56.054 56.400 0.102 0.000 0.803 274 E CB 1.378 31.104 29.700 0.044 0.000 1.090 274 E HN 0.169 nan 8.360 nan 0.000 0.396 275 F N 4.489 124.454 119.950 0.027 0.000 2.745 275 F HA 0.318 4.847 4.527 0.004 0.000 0.343 275 F C -1.249 174.595 175.800 0.073 0.000 1.196 275 F CA -0.804 57.234 58.000 0.064 0.000 1.021 275 F CB 0.696 39.722 39.000 0.044 0.000 1.297 275 F HN 0.096 nan 8.300 nan 0.000 0.486 276 K N 7.760 127.945 120.400 -0.359 0.000 2.507 276 K HA 0.531 4.853 4.320 0.003 0.000 0.252 276 K C -1.360 175.116 176.600 -0.206 0.000 0.943 276 K CA -0.537 55.593 56.287 -0.262 0.000 0.808 276 K CB 2.582 34.935 32.500 -0.246 0.000 1.142 276 K HN 0.436 nan 8.250 nan 0.000 0.426 277 I N 4.912 125.384 120.570 -0.162 0.000 2.410 277 I HA 0.281 4.453 4.170 0.003 0.000 0.286 277 I C -2.296 173.857 176.117 0.060 0.000 1.009 277 I CA -2.879 58.340 61.300 -0.135 0.000 1.111 277 I CB 1.519 39.234 38.000 -0.476 0.000 1.262 277 I HN 0.183 nan 8.210 nan 0.000 0.443 278 P HA 0.161 nan 4.420 nan 0.000 0.271 278 P C -0.378 176.972 177.300 0.084 0.000 1.216 278 P CA -0.377 62.598 63.100 -0.209 0.000 0.776 278 P CB 1.004 32.594 31.700 -0.184 0.000 0.881 279 K N 2.614 122.979 120.400 -0.058 0.000 2.319 279 K HA 0.408 4.730 4.320 0.003 0.000 0.265 279 K C 0.144 176.838 176.600 0.157 0.000 1.000 279 K CA 0.314 56.577 56.287 -0.039 0.000 0.943 279 K CB 0.078 32.529 32.500 -0.081 0.000 0.950 279 K HN 0.513 nan 8.250 nan 0.000 0.485 280 F N -1.495 118.492 119.950 0.062 0.000 2.719 280 F HA 0.523 5.051 4.527 0.002 0.000 0.309 280 F C -1.327 174.536 175.800 0.106 0.000 1.138 280 F CA -1.267 56.790 58.000 0.096 0.000 0.943 280 F CB 1.464 40.573 39.000 0.181 0.000 1.304 280 F HN 0.289 nan 8.300 nan 0.000 0.445 281 K N 2.612 123.210 120.400 0.330 0.000 2.588 281 K HA 0.624 4.946 4.320 0.003 0.000 0.250 281 K C -2.256 174.533 176.600 0.316 0.000 0.972 281 K CA -0.522 55.858 56.287 0.155 0.000 0.821 281 K CB 2.051 34.579 32.500 0.045 0.000 1.249 281 K HN 0.857 nan 8.250 nan 0.000 0.442 282 F N -0.196 119.833 119.950 0.131 0.000 2.741 282 F HA 0.592 5.119 4.527 -0.001 0.000 0.311 282 F C -1.125 174.749 175.800 0.123 0.000 1.149 282 F CA -0.897 57.178 58.000 0.124 0.000 0.930 282 F CB 1.018 40.099 39.000 0.136 0.000 1.312 282 F HN 0.312 nan 8.300 nan 0.000 0.450 283 S N 1.032 116.944 115.700 0.353 0.000 2.689 283 S HA 0.898 5.370 4.470 0.003 0.000 0.306 283 S C -1.542 173.361 174.600 0.504 0.000 1.104 283 S CA -0.635 57.733 58.200 0.280 0.000 0.973 283 S CB 2.396 65.703 63.200 0.178 0.000 1.121 283 S HN 1.210 nan 8.310 nan 0.000 0.523 284 F N -0.443 119.665 119.950 0.264 0.000 2.635 284 F HA 0.664 5.214 4.527 0.037 0.000 0.314 284 F C -0.417 175.561 175.800 0.298 0.000 1.119 284 F CA 0.043 58.223 58.000 0.299 0.000 1.000 284 F CB 1.549 40.775 39.000 0.375 0.000 1.278 284 F HN 1.088 nan 8.300 nan 0.000 0.446 285 G N 3.994 112.540 108.800 -0.423 0.000 2.659 285 G HA2 0.724 4.686 3.960 0.003 0.000 0.296 285 G HA3 0.724 4.686 3.960 0.003 0.000 0.296 285 G C -2.164 172.667 174.900 -0.114 0.000 1.369 285 G CA -0.675 44.370 45.100 -0.092 0.000 0.937 285 G HN 1.022 nan 8.290 nan 0.000 0.485 286 F N -0.521 119.400 119.950 -0.049 0.000 2.741 286 F HA 0.673 5.193 4.527 -0.012 0.000 0.311 286 F C -1.854 174.020 175.800 0.123 0.000 1.149 286 F CA -1.719 56.282 58.000 0.001 0.000 0.930 286 F CB 1.671 40.687 39.000 0.027 0.000 1.312 286 F HN 0.420 nan 8.300 nan 0.000 0.450 287 D N 1.700 122.111 120.400 0.018 0.000 2.347 287 D HA 0.486 5.128 4.640 0.003 0.000 0.235 287 D C 0.844 177.029 176.300 -0.193 0.000 1.149 287 D CA 0.183 54.046 54.000 -0.228 0.000 0.850 287 D CB 1.759 42.419 40.800 -0.233 0.000 1.061 287 D HN 0.892 nan 8.370 nan 0.000 0.487 288 A N 3.141 125.723 122.820 -0.397 0.000 2.172 288 A HA -0.112 4.210 4.320 0.003 0.000 0.216 288 A C 2.114 179.602 177.584 -0.159 0.000 1.154 288 A CA 1.388 53.332 52.037 -0.156 0.000 0.701 288 A CB -0.459 18.417 19.000 -0.207 0.000 0.789 288 A HN 0.625 nan 8.150 nan 0.000 0.465 289 S N 1.046 116.558 115.700 -0.314 0.000 2.359 289 S HA -0.242 4.230 4.470 0.003 0.000 0.224 289 S C 1.740 175.927 174.600 -0.688 0.000 1.035 289 S CA 1.617 59.391 58.200 -0.709 0.000 1.018 289 S CB -0.615 62.223 63.200 -0.603 0.000 0.876 289 S HN 0.554 nan 8.310 nan 0.000 0.448 290 N N 1.892 120.389 118.700 -0.339 0.000 2.106 290 N HA -0.048 4.694 4.740 0.003 0.000 0.188 290 N C 2.068 177.495 175.510 -0.138 0.000 1.029 290 N CA 1.692 54.609 53.050 -0.221 0.000 0.848 290 N CB -1.006 37.414 38.487 -0.112 0.000 1.007 290 N HN 0.602 nan 8.380 nan 0.000 0.423 291 V N -0.707 119.173 119.914 -0.056 0.000 2.490 291 V HA -0.100 4.022 4.120 0.003 0.000 0.250 291 V C 2.128 178.194 176.094 -0.046 0.000 1.061 291 V CA 1.268 63.570 62.300 0.004 0.000 1.064 291 V CB -0.930 30.916 31.823 0.039 0.000 0.670 291 V HN 0.130 nan 8.190 nan 0.000 0.461 292 L N -0.275 120.874 121.223 -0.124 0.000 2.027 292 L HA -0.133 4.209 4.340 0.003 0.000 0.206 292 L C 2.902 179.685 176.870 -0.145 0.000 1.074 292 L CA 2.174 56.920 54.840 -0.156 0.000 0.745 292 L CB -0.593 41.361 42.059 -0.176 0.000 0.898 292 L HN 0.256 nan 8.230 nan 0.000 0.433 293 K N -0.017 120.254 120.400 -0.216 0.000 2.074 293 K HA -0.175 4.147 4.320 0.003 0.000 0.209 293 K C 2.085 178.664 176.600 -0.036 0.000 1.048 293 K CA 1.410 57.629 56.287 -0.114 0.000 0.926 293 K CB -0.587 31.809 32.500 -0.172 0.000 0.713 293 K HN 0.424 nan 8.250 nan 0.000 0.444 294 G N 1.018 109.807 108.800 -0.018 0.000 2.442 294 G HA2 -0.229 3.733 3.960 0.003 0.000 0.219 294 G HA3 -0.229 3.733 3.960 0.003 0.000 0.219 294 G C 1.215 176.165 174.900 0.082 0.000 1.141 294 G CA 0.707 45.852 45.100 0.074 0.000 0.763 294 G HN 0.170 nan 8.290 nan 0.000 0.554 295 L N 0.704 121.913 121.223 -0.023 0.000 2.627 295 L HA 0.287 4.629 4.340 0.003 0.000 0.233 295 L C 2.006 178.912 176.870 0.059 0.000 1.144 295 L CA 0.463 55.276 54.840 -0.044 0.000 0.892 295 L CB 0.002 42.038 42.059 -0.038 0.000 1.039 295 L HN 0.377 nan 8.230 nan 0.000 0.442 296 G N 0.224 109.049 108.800 0.043 0.000 2.176 296 G HA2 -0.294 3.668 3.960 0.003 0.000 0.253 296 G HA3 -0.294 3.668 3.960 0.003 0.000 0.253 296 G C 0.100 175.027 174.900 0.044 0.000 0.979 296 G CA -0.083 45.049 45.100 0.053 0.000 0.641 296 G HN 0.174 nan 8.290 nan 0.000 0.530 297 L N 3.138 124.357 121.223 -0.006 0.000 2.423 297 L HA 0.547 4.889 4.340 0.003 0.000 0.249 297 L C 1.818 178.751 176.870 0.105 0.000 1.276 297 L CA 1.119 55.929 54.840 -0.050 0.000 1.199 297 L CB -0.161 41.684 42.059 -0.356 0.000 1.407 297 L HN 0.321 nan 8.230 nan 0.000 0.410 298 T N -3.280 111.335 114.554 0.102 0.000 3.044 298 T HA -0.044 4.308 4.350 0.003 0.000 0.255 298 T C 1.890 176.680 174.700 0.151 0.000 1.073 298 T CA 0.740 62.939 62.100 0.165 0.000 1.125 298 T CB -0.133 68.784 68.868 0.081 0.000 0.908 298 T HN 0.529 nan 8.240 nan 0.000 0.480 299 S N 2.937 118.657 115.700 0.034 0.000 2.382 299 S HA 0.003 4.475 4.470 0.003 0.000 0.228 299 S C -0.534 173.985 174.600 -0.135 0.000 1.027 299 S CA 0.686 58.867 58.200 -0.031 0.000 0.991 299 S CB -1.681 61.497 63.200 -0.038 0.000 0.823 299 S HN 0.366 nan 8.310 nan 0.000 0.469 300 P HA 0.013 nan 4.420 nan 0.000 0.221 300 P C 0.448 177.336 177.300 -0.687 0.000 1.145 300 P CA 0.919 63.657 63.100 -0.604 0.000 0.795 300 P CB -0.240 30.871 31.700 -0.982 0.000 0.775 301 F N -2.190 117.733 119.950 -0.046 0.000 2.653 301 F HA 0.266 4.797 4.527 0.007 0.000 0.304 301 F C 1.134 176.912 175.800 -0.037 0.000 1.092 301 F CA -0.193 57.782 58.000 -0.043 0.000 1.279 301 F CB -0.097 38.870 39.000 -0.056 0.000 1.044 301 F HN -0.235 nan 8.300 nan 0.000 0.564 302 S N -0.165 115.574 115.700 0.065 0.000 2.501 302 S HA 0.557 5.029 4.470 0.003 0.000 0.301 302 S C 1.257 175.857 174.600 0.001 0.000 1.096 302 S CA -0.213 58.011 58.200 0.039 0.000 1.063 302 S CB 1.472 64.693 63.200 0.035 0.000 1.042 302 S HN 0.284 nan 8.310 nan 0.000 0.494 303 G N 2.273 111.073 108.800 0.001 0.000 2.509 303 G HA2 -0.107 3.855 3.960 0.003 0.000 0.218 303 G HA3 -0.107 3.855 3.960 0.003 0.000 0.218 303 G C 1.051 175.942 174.900 -0.015 0.000 1.124 303 G CA 0.768 45.860 45.100 -0.012 0.000 0.776 303 G HN 0.881 nan 8.290 nan 0.000 0.547 304 E N 0.292 120.487 120.200 -0.009 0.000 2.045 304 E HA -0.238 4.114 4.350 0.003 0.000 0.212 304 E C 2.134 178.725 176.600 -0.015 0.000 1.039 304 E CA 1.612 58.007 56.400 -0.009 0.000 0.860 304 E CB -0.112 29.586 29.700 -0.003 0.000 0.776 304 E HN 0.360 nan 8.360 nan 0.000 0.467 305 E N -0.091 120.097 120.200 -0.020 0.000 2.011 305 E HA 0.100 4.452 4.350 0.003 0.000 0.191 305 E C 1.114 177.694 176.600 -0.033 0.000 0.980 305 E CA 1.055 57.440 56.400 -0.025 0.000 0.814 305 E CB -0.290 29.393 29.700 -0.029 0.000 0.775 305 E HN 0.477 nan 8.360 nan 0.000 0.454 306 G N 0.191 108.963 108.800 -0.046 0.000 2.631 306 G HA2 -0.188 3.774 3.960 0.003 0.000 0.504 306 G HA3 -0.188 3.774 3.960 0.003 0.000 0.504 306 G C -0.869 173.992 174.900 -0.064 0.000 1.306 306 G CA -0.313 44.754 45.100 -0.055 0.000 0.897 306 G HN 0.132 nan 8.290 nan 0.000 0.520 307 L N 1.403 122.583 121.223 -0.071 0.000 2.387 307 L HA 0.397 4.739 4.340 0.003 0.000 0.259 307 L C 1.721 178.541 176.870 -0.085 0.000 1.050 307 L CA 0.005 54.796 54.840 -0.081 0.000 0.922 307 L CB 1.125 43.130 42.059 -0.090 0.000 1.280 307 L HN 0.906 nan 8.230 nan 0.000 0.449 308 T N -3.905 110.610 114.554 -0.064 0.000 3.088 308 T HA 0.053 4.405 4.350 0.003 0.000 0.259 308 T C 1.048 175.715 174.700 -0.054 0.000 1.122 308 T CA 0.337 62.405 62.100 -0.054 0.000 1.095 308 T CB 0.132 68.979 68.868 -0.035 0.000 0.930 308 T HN 0.268 nan 8.240 nan 0.000 0.508 309 E N -0.052 120.110 120.200 -0.063 0.000 2.465 309 E HA 0.365 4.717 4.350 0.003 0.000 0.195 309 E C 1.210 177.728 176.600 -0.136 0.000 1.028 309 E CA -0.050 56.321 56.400 -0.048 0.000 0.899 309 E CB 0.407 30.109 29.700 0.004 0.000 1.032 309 E HN 0.549 nan 8.360 nan 0.000 0.468 310 M N 0.008 119.460 119.600 -0.246 0.000 2.800 310 M HA 0.035 4.517 4.480 0.003 0.000 0.257 310 M C 0.904 177.042 176.300 -0.270 0.000 1.309 310 M CA 0.436 55.404 55.300 -0.552 0.000 1.202 310 M CB 0.719 32.989 32.600 -0.550 0.000 1.273 310 M HN -0.056 nan 8.290 nan 0.000 0.528 311 V N -2.287 117.532 119.914 -0.157 0.000 3.420 311 V HA 0.414 4.536 4.120 0.003 0.000 0.295 311 V C 0.411 176.469 176.094 -0.061 0.000 1.201 311 V CA -0.481 61.750 62.300 -0.115 0.000 0.995 311 V CB 0.870 32.600 31.823 -0.155 0.000 1.244 311 V HN 0.320 nan 8.190 nan 0.000 0.466 312 E N -0.304 119.861 120.200 -0.058 0.000 2.290 312 E HA 0.163 4.515 4.350 0.003 0.000 0.199 312 E C 0.756 177.336 176.600 -0.033 0.000 0.912 312 E CA 0.423 56.805 56.400 -0.030 0.000 0.924 312 E CB 0.626 30.314 29.700 -0.020 0.000 0.901 312 E HN 0.585 nan 8.360 nan 0.000 0.487 313 S N 1.871 117.543 115.700 -0.046 0.000 2.416 313 S HA 0.119 4.591 4.470 0.003 0.000 0.287 313 S C -1.963 172.614 174.600 -0.039 0.000 1.139 313 S CA -1.660 56.517 58.200 -0.039 0.000 1.058 313 S CB 0.712 63.886 63.200 -0.043 0.000 0.967 313 S HN -0.092 nan 8.310 nan 0.000 0.495 314 P HA -0.112 nan 4.420 nan 0.000 0.221 314 P C 1.137 178.420 177.300 -0.028 0.000 1.145 314 P CA 0.693 63.776 63.100 -0.028 0.000 0.795 314 P CB 0.220 31.908 31.700 -0.019 0.000 0.775 315 E N -0.938 119.245 120.200 -0.027 0.000 2.158 315 E HA -0.111 4.241 4.350 0.003 0.000 0.191 315 E C 1.570 178.151 176.600 -0.032 0.000 0.982 315 E CA 0.948 57.333 56.400 -0.026 0.000 0.823 315 E CB -0.165 29.521 29.700 -0.023 0.000 0.766 315 E HN 0.031 nan 8.360 nan 0.000 0.468 316 M N -0.117 119.459 119.600 -0.040 0.000 2.287 316 M HA 0.068 4.550 4.480 0.003 0.000 0.266 316 M C 2.394 178.660 176.300 -0.056 0.000 1.079 316 M CA 1.245 56.515 55.300 -0.050 0.000 1.146 316 M CB -1.161 31.402 32.600 -0.061 0.000 1.374 316 M HN 0.195 nan 8.290 nan 0.000 0.435 317 G N 0.717 109.482 108.800 -0.058 0.000 2.432 317 G HA2 -0.153 3.809 3.960 0.003 0.000 0.219 317 G HA3 -0.153 3.809 3.960 0.003 0.000 0.219 317 G C 0.809 175.678 174.900 -0.050 0.000 1.135 317 G CA 0.212 45.275 45.100 -0.062 0.000 0.767 317 G HN 0.367 nan 8.290 nan 0.000 0.550 318 K N 0.818 121.194 120.400 -0.040 0.000 2.402 318 K HA 0.152 4.474 4.320 0.003 0.000 0.285 318 K C 0.574 177.155 176.600 -0.033 0.000 1.054 318 K CA 0.421 56.688 56.287 -0.033 0.000 1.001 318 K CB 0.350 32.834 32.500 -0.026 0.000 0.946 318 K HN 0.232 nan 8.250 nan 0.000 0.473 319 N N 1.404 120.085 118.700 -0.032 0.000 2.994 319 N HA -0.178 4.563 4.740 0.003 0.000 0.221 319 N C -0.953 174.536 175.510 -0.035 0.000 0.900 319 N CA 0.437 53.469 53.050 -0.029 0.000 1.008 319 N CB -0.951 37.522 38.487 -0.024 0.000 1.053 319 N HN 0.437 nan 8.380 nan 0.000 0.580 320 L N 1.636 122.832 121.223 -0.045 0.000 2.319 320 L HA 0.569 4.911 4.340 0.003 0.000 0.280 320 L C 0.517 177.354 176.870 -0.054 0.000 1.099 320 L CA -0.365 54.443 54.840 -0.053 0.000 0.828 320 L CB 0.329 42.346 42.059 -0.068 0.000 1.150 320 L HN 0.394 nan 8.230 nan 0.000 0.442 321 C N 2.499 121.771 119.300 -0.047 0.000 3.285 321 C HA 0.751 5.213 4.460 0.003 0.000 0.320 321 C C -0.053 174.919 174.990 -0.030 0.000 1.411 321 C CA -1.156 57.829 59.018 -0.055 0.000 1.429 321 C CB 0.960 28.675 27.740 -0.041 0.000 1.812 321 C HN 0.600 nan 8.230 nan 0.000 0.454 322 V N 2.989 122.875 119.914 -0.046 0.000 2.508 322 V HA 0.241 4.363 4.120 0.003 0.000 0.281 322 V C 1.097 177.272 176.094 0.136 0.000 1.041 322 V CA 0.671 63.007 62.300 0.060 0.000 1.016 322 V CB 0.902 32.740 31.823 0.027 0.000 0.984 322 V HN 1.064 nan 8.190 nan 0.000 0.478 323 S N 3.817 119.551 115.700 0.057 0.000 2.371 323 S HA 0.069 4.541 4.470 0.003 0.000 0.221 323 S C 0.422 175.006 174.600 -0.027 0.000 1.036 323 S CA 0.658 58.858 58.200 -0.001 0.000 0.965 323 S CB -0.032 63.102 63.200 -0.110 0.000 0.845 323 S HN 0.913 nan 8.310 nan 0.000 0.475 324 N N -0.834 117.826 118.700 -0.067 0.000 2.484 324 N HA 0.508 5.250 4.740 0.003 0.000 0.269 324 N C -1.759 173.631 175.510 -0.200 0.000 1.237 324 N CA -0.445 52.405 53.050 -0.333 0.000 0.838 324 N CB 1.700 39.638 38.487 -0.914 0.000 1.593 324 N HN -0.026 nan 8.380 nan 0.000 0.485 325 I N 1.664 122.053 120.570 -0.301 0.000 2.495 325 I HA 0.344 4.516 4.170 0.003 0.000 0.277 325 I C -1.087 174.874 176.117 -0.259 0.000 1.045 325 I CA -0.424 60.818 61.300 -0.096 0.000 1.135 325 I CB 0.495 38.508 38.000 0.021 0.000 1.241 325 I HN 0.365 nan 8.210 nan 0.000 0.469 326 F N 4.475 124.473 119.950 0.079 0.000 2.424 326 F HA 0.316 4.833 4.527 -0.016 0.000 0.356 326 F C 0.471 176.313 175.800 0.069 0.000 1.110 326 F CA -0.199 57.813 58.000 0.020 0.000 1.161 326 F CB 0.452 39.475 39.000 0.038 0.000 1.115 326 F HN 0.457 nan 8.300 nan 0.000 0.507 327 H N 2.822 121.897 119.070 0.008 0.000 2.600 327 H HA 0.578 5.136 4.556 0.002 0.000 0.357 327 H C -1.357 174.058 175.328 0.145 0.000 1.106 327 H CA -1.086 54.982 56.048 0.033 0.000 1.193 327 H CB 1.576 31.259 29.762 -0.132 0.000 1.594 327 H HN 0.534 nan 8.280 nan 0.000 0.526 328 K N 3.130 123.281 120.400 -0.414 0.000 2.464 328 K HA 0.837 5.159 4.320 0.003 0.000 0.253 328 K C -1.931 174.524 176.600 -0.242 0.000 0.933 328 K CA -0.381 55.788 56.287 -0.198 0.000 0.801 328 K CB 1.793 34.287 32.500 -0.011 0.000 1.271 328 K HN 0.715 nan 8.250 nan 0.000 0.430 329 A N 1.753 124.608 122.820 0.059 0.000 2.556 329 A HA 0.776 5.098 4.320 0.003 0.000 0.294 329 A C -1.223 176.452 177.584 0.152 0.000 1.091 329 A CA -0.530 51.637 52.037 0.217 0.000 0.704 329 A CB 0.572 19.858 19.000 0.478 0.000 1.300 329 A HN 1.146 nan 8.150 nan 0.000 0.406 330 C N -0.013 119.290 119.300 0.005 0.000 3.090 330 C HA 0.951 5.413 4.460 0.003 0.000 0.305 330 C C -1.052 173.679 174.990 -0.432 0.000 1.292 330 C CA -0.695 58.240 59.018 -0.137 0.000 1.482 330 C CB 0.565 28.302 27.740 -0.005 0.000 1.897 330 C HN 1.270 nan 8.230 nan 0.000 0.469 331 I N 0.858 121.113 120.570 -0.524 0.000 2.994 331 I HA 0.800 4.972 4.170 0.003 0.000 0.306 331 I C -1.026 174.849 176.117 -0.403 0.000 1.195 331 I CA -0.222 60.748 61.300 -0.550 0.000 1.001 331 I CB 2.163 39.801 38.000 -0.603 0.000 1.244 331 I HN 1.075 nan 8.210 nan 0.000 0.437 332 E N 4.703 124.715 120.200 -0.313 0.000 2.335 332 E HA 0.648 5.000 4.350 0.003 0.000 0.280 332 E C -2.166 174.222 176.600 -0.354 0.000 0.918 332 E CA -0.630 55.589 56.400 -0.301 0.000 0.765 332 E CB 2.150 31.721 29.700 -0.214 0.000 1.218 332 E HN 0.387 nan 8.360 nan 0.000 0.425 333 V N 4.754 124.329 119.914 -0.564 0.000 2.443 333 V HA 0.450 4.572 4.120 0.003 0.000 0.293 333 V C -0.542 175.427 176.094 -0.207 0.000 1.021 333 V CA -0.566 61.509 62.300 -0.375 0.000 0.848 333 V CB 1.187 32.582 31.823 -0.713 0.000 0.998 333 V HN 0.798 nan 8.190 nan 0.000 0.424 334 N N 3.071 121.771 118.700 0.000 0.000 3.479 334 N HA 0.398 5.140 4.740 0.003 0.000 0.336 334 N C 0.292 175.915 175.510 0.187 0.000 1.623 334 N CA -0.806 52.254 53.050 0.016 0.000 0.759 334 N CB 0.969 39.444 38.487 -0.019 0.000 2.016 334 N HN 0.175 nan 8.380 nan 0.000 0.637 335 E N -0.545 119.749 120.200 0.156 0.000 2.371 335 E HA 0.007 4.359 4.350 0.003 0.000 0.194 335 E C -0.415 176.458 176.600 0.454 0.000 1.012 335 E CA 0.270 56.863 56.400 0.321 0.000 0.860 335 E CB -0.071 29.761 29.700 0.221 0.000 0.811 335 E HN 0.632 nan 8.360 nan 0.000 0.502 336 E N 0.724 121.085 120.200 0.268 0.000 2.493 336 E HA 0.157 4.509 4.350 0.003 0.000 0.255 336 E C -0.091 176.655 176.600 0.244 0.000 0.999 336 E CA 0.024 56.531 56.400 0.177 0.000 0.934 336 E CB 0.174 29.896 29.700 0.038 0.000 0.940 336 E HN 0.187 nan 8.360 nan 0.000 0.473 337 G N 2.577 111.517 108.800 0.233 0.000 2.730 337 G HA2 0.259 4.221 3.960 0.003 0.000 0.289 337 G HA3 0.259 4.221 3.960 0.003 0.000 0.289 337 G C -0.704 174.276 174.900 0.134 0.000 1.341 337 G CA -0.642 44.602 45.100 0.240 0.000 0.932 337 G HN 0.455 nan 8.290 nan 0.000 0.481 338 T N -0.265 114.362 114.554 0.122 0.000 2.940 338 T HA 0.172 4.524 4.350 0.003 0.000 0.309 338 T C 0.706 175.442 174.700 0.061 0.000 1.056 338 T CA 0.172 62.321 62.100 0.080 0.000 1.137 338 T CB 0.527 69.442 68.868 0.079 0.000 0.976 338 T HN 0.384 nan 8.240 nan 0.000 0.547 339 E N 2.910 123.137 120.200 0.046 0.000 2.474 339 E HA 0.220 4.572 4.350 0.003 0.000 0.195 339 E C 1.127 177.744 176.600 0.028 0.000 1.039 339 E CA 0.095 56.517 56.400 0.036 0.000 0.881 339 E CB 0.507 30.225 29.700 0.030 0.000 0.970 339 E HN 0.660 nan 8.360 nan 0.000 0.486 340 A N 0.581 123.420 122.820 0.031 0.000 2.564 340 A HA 0.524 4.846 4.320 0.003 0.000 0.279 340 A C 0.923 178.522 177.584 0.025 0.000 1.232 340 A CA -0.042 52.011 52.037 0.025 0.000 0.950 340 A CB 0.217 19.232 19.000 0.025 0.000 1.138 340 A HN 0.085 nan 8.150 nan 0.000 0.526 341 A N 0.658 123.493 122.820 0.026 0.000 2.477 341 A HA 0.566 4.888 4.320 0.003 0.000 0.246 341 A C 0.819 178.412 177.584 0.014 0.000 1.078 341 A CA 0.361 52.412 52.037 0.023 0.000 0.770 341 A CB -0.137 18.875 19.000 0.020 0.000 1.011 341 A HN 1.388 nan 8.150 nan 0.000 0.494 342 A N 2.302 125.130 122.820 0.013 0.000 2.440 342 A HA 0.549 4.871 4.320 0.003 0.000 0.251 342 A C 0.951 178.536 177.584 0.001 0.000 1.089 342 A CA 0.215 52.257 52.037 0.007 0.000 0.779 342 A CB -0.286 18.719 19.000 0.008 0.000 1.022 342 A HN 2.149 nan 8.150 nan 0.000 0.492 343 A N 2.578 125.397 122.820 -0.003 0.000 2.466 343 A HA 0.490 4.812 4.320 0.003 0.000 0.238 343 A C 1.006 178.583 177.584 -0.013 0.000 1.074 343 A CA 0.391 52.422 52.037 -0.009 0.000 0.774 343 A CB -0.241 18.754 19.000 -0.009 0.000 1.015 343 A HN 1.953 nan 8.150 nan 0.000 0.498 344 S N 0.874 116.562 115.700 -0.020 0.000 2.584 344 S HA 0.494 4.966 4.470 0.003 0.000 0.273 344 S C 1.093 175.680 174.600 -0.022 0.000 1.311 344 S CA -0.163 58.022 58.200 -0.024 0.000 1.034 344 S CB 1.397 64.575 63.200 -0.037 0.000 0.939 344 S HN 1.571 nan 8.310 nan 0.000 0.513 345 A N 2.367 125.175 122.820 -0.020 0.000 1.898 345 A HA 0.390 4.712 4.320 0.003 0.000 0.216 345 A C 1.802 179.373 177.584 -0.022 0.000 1.181 345 A CA 1.059 53.085 52.037 -0.018 0.000 0.620 345 A CB -1.540 17.451 19.000 -0.016 0.000 0.819 345 A HN 2.379 nan 8.150 nan 0.000 0.442 346 G N -2.492 106.291 108.800 -0.028 0.000 2.135 346 G HA2 -0.187 3.775 3.960 0.003 0.000 0.183 346 G HA3 -0.187 3.775 3.960 0.003 0.000 0.183 346 G C 0.758 175.638 174.900 -0.032 0.000 1.004 346 G CA 0.461 45.541 45.100 -0.033 0.000 0.677 346 G HN 0.705 nan 8.290 nan 0.000 0.512 347 V N 0.720 120.615 119.914 -0.030 0.000 2.295 347 V HA -0.166 3.956 4.120 0.003 0.000 0.246 347 V C 2.783 178.857 176.094 -0.034 0.000 1.049 347 V CA 2.273 64.556 62.300 -0.028 0.000 1.024 347 V CB -0.556 31.253 31.823 -0.024 0.000 0.648 347 V HN 0.557 nan 8.190 nan 0.000 0.447 348 I N -0.395 120.150 120.570 -0.041 0.000 2.394 348 I HA -0.220 3.952 4.170 0.003 0.000 0.251 348 I C 2.576 178.662 176.117 -0.052 0.000 1.136 348 I CA 1.483 62.754 61.300 -0.049 0.000 1.425 348 I CB -0.362 37.600 38.000 -0.062 0.000 1.079 348 I HN 0.281 nan 8.210 nan 0.000 0.425 349 K N 0.927 121.296 120.400 -0.052 0.000 2.057 349 K HA -0.214 4.108 4.320 0.003 0.000 0.207 349 K C 2.152 178.728 176.600 -0.040 0.000 1.049 349 K CA 1.314 57.571 56.287 -0.051 0.000 0.931 349 K CB -0.060 32.410 32.500 -0.050 0.000 0.714 349 K HN 0.068 nan 8.250 nan 0.000 0.440 350 L N 1.643 122.845 121.223 -0.034 0.000 1.994 350 L HA -0.171 4.171 4.340 0.003 0.000 0.208 350 L C 2.406 179.259 176.870 -0.028 0.000 1.071 350 L CA 1.793 56.616 54.840 -0.028 0.000 0.745 350 L CB -0.629 41.415 42.059 -0.024 0.000 0.892 350 L HN 0.155 nan 8.230 nan 0.000 0.431 351 R N -0.632 119.850 120.500 -0.030 0.000 2.133 351 R HA -0.173 4.169 4.340 0.003 0.000 0.247 351 R C 2.062 178.344 176.300 -0.031 0.000 1.151 351 R CA 1.687 57.770 56.100 -0.029 0.000 0.971 351 R CB -0.973 29.309 30.300 -0.031 0.000 0.866 351 R HN 0.498 nan 8.270 nan 0.000 0.447 352 G N 0.675 109.454 108.800 -0.036 0.000 2.509 352 G HA2 -0.148 3.814 3.960 0.003 0.000 0.218 352 G HA3 -0.148 3.814 3.960 0.003 0.000 0.218 352 G C 1.342 176.223 174.900 -0.032 0.000 1.124 352 G CA 0.455 45.533 45.100 -0.037 0.000 0.776 352 G HN 0.291 nan 8.290 nan 0.000 0.547 353 L N -0.454 120.752 121.223 -0.028 0.000 2.552 353 L HA 0.231 4.573 4.340 0.003 0.000 0.227 353 L C 2.130 178.987 176.870 -0.021 0.000 1.146 353 L CA 0.267 55.093 54.840 -0.024 0.000 0.858 353 L CB -0.049 41.997 42.059 -0.022 0.000 0.969 353 L HN 0.229 nan 8.230 nan 0.000 0.451 354 L N -1.625 119.585 121.223 -0.022 0.000 2.749 354 L HA 0.210 4.552 4.340 0.003 0.000 0.242 354 L C 0.494 177.352 176.870 -0.020 0.000 1.103 354 L CA -0.105 54.723 54.840 -0.019 0.000 0.906 354 L CB 0.460 42.508 42.059 -0.018 0.000 1.228 354 L HN 0.152 nan 8.230 nan 0.000 0.517 355 M N -0.233 119.353 119.600 -0.023 0.000 2.705 355 M HA 0.306 4.788 4.480 0.003 0.000 0.311 355 M C -0.413 175.872 176.300 -0.025 0.000 1.214 355 M CA -0.258 55.028 55.300 -0.024 0.000 0.920 355 M CB 1.223 33.807 32.600 -0.027 0.000 1.687 355 M HN -0.078 nan 8.290 nan 0.000 0.481 356 E N 1.283 121.468 120.200 -0.024 0.000 1.998 356 E HA 0.233 4.585 4.350 0.003 0.000 0.257 356 E C -0.867 175.716 176.600 -0.030 0.000 1.038 356 E CA -0.145 56.240 56.400 -0.025 0.000 0.869 356 E CB 0.299 29.986 29.700 -0.022 0.000 1.135 356 E HN 0.439 nan 8.360 nan 0.000 0.430 357 E N 2.312 122.491 120.200 -0.034 0.000 2.290 357 E HA 0.050 4.402 4.350 0.003 0.000 0.277 357 E C -0.616 175.960 176.600 -0.041 0.000 1.035 357 E CA -0.454 55.921 56.400 -0.041 0.000 0.873 357 E CB 0.691 30.362 29.700 -0.049 0.000 1.029 357 E HN 0.286 nan 8.360 nan 0.000 0.419 358 D N 3.432 123.807 120.400 -0.041 0.000 2.424 358 D HA 0.000 4.642 4.640 0.003 0.000 0.244 358 D C 0.097 176.371 176.300 -0.044 0.000 1.134 358 D CA 0.269 54.246 54.000 -0.039 0.000 0.881 358 D CB 0.604 41.381 40.800 -0.038 0.000 1.191 358 D HN 0.384 nan 8.370 nan 0.000 0.445 359 E N 1.388 121.567 120.200 -0.036 0.000 2.222 359 E HA 0.709 5.061 4.350 0.003 0.000 0.267 359 E C -0.561 176.025 176.600 -0.023 0.000 0.963 359 E CA -0.933 55.445 56.400 -0.036 0.000 0.837 359 E CB 2.229 31.910 29.700 -0.031 0.000 1.183 359 E HN 0.332 nan 8.360 nan 0.000 0.403 360 I N 0.616 121.177 120.570 -0.014 0.000 2.894 360 I HA 0.263 4.435 4.170 0.003 0.000 0.302 360 I C -1.648 174.503 176.117 0.058 0.000 1.188 360 I CA -0.982 60.327 61.300 0.014 0.000 1.014 360 I CB 2.380 40.385 38.000 0.009 0.000 1.242 360 I HN 0.573 nan 8.210 nan 0.000 0.430 361 D N 5.374 125.825 120.400 0.084 0.000 2.185 361 D HA 0.371 5.013 4.640 0.003 0.000 0.247 361 D C -1.359 175.077 176.300 0.226 0.000 1.027 361 D CA 0.274 54.352 54.000 0.130 0.000 0.861 361 D CB 2.163 43.002 40.800 0.065 0.000 1.202 361 D HN 0.275 nan 8.370 nan 0.000 0.453 362 F N 2.104 122.134 119.950 0.135 0.000 2.771 362 F HA 0.296 4.825 4.527 0.002 0.000 0.365 362 F C -1.365 174.433 175.800 -0.002 0.000 1.169 362 F CA -0.557 57.508 58.000 0.110 0.000 1.093 362 F CB 0.942 40.069 39.000 0.211 0.000 1.363 362 F HN 0.008 nan 8.300 nan 0.000 0.496 363 V N 5.507 125.288 119.914 -0.223 0.000 2.304 363 V HA 0.484 4.606 4.120 0.003 0.000 0.278 363 V C 0.335 176.260 176.094 -0.282 0.000 1.018 363 V CA -0.525 61.655 62.300 -0.201 0.000 0.814 363 V CB 1.263 33.008 31.823 -0.129 0.000 1.021 363 V HN 0.812 nan 8.190 nan 0.000 0.440 364 A N 3.417 126.090 122.820 -0.245 0.000 3.168 364 A HA 0.347 4.669 4.320 0.003 0.000 0.260 364 A C 0.822 178.544 177.584 0.229 0.000 1.598 364 A CA -0.316 51.589 52.037 -0.219 0.000 1.285 364 A CB -0.453 18.336 19.000 -0.352 0.000 1.149 364 A HN 0.855 nan 8.150 nan 0.000 0.630 365 D N 0.211 120.671 120.400 0.100 0.000 2.395 365 D HA 0.053 4.695 4.640 0.003 0.000 0.226 365 D C 0.317 176.531 176.300 -0.143 0.000 1.146 365 D CA 0.038 54.183 54.000 0.242 0.000 0.830 365 D CB -0.323 40.531 40.800 0.090 0.000 0.958 365 D HN 0.654 nan 8.370 nan 0.000 0.501 366 H N -3.609 115.231 119.070 -0.384 0.000 2.948 366 H HA 0.471 5.028 4.556 0.003 0.000 0.315 366 H C -3.349 171.964 175.328 -0.025 0.000 1.360 366 H CA -2.085 53.580 56.048 -0.637 0.000 1.125 366 H CB -0.168 29.436 29.762 -0.263 0.000 1.844 366 H HN -0.308 nan 8.280 nan 0.000 0.529 367 P HA 0.089 nan 4.420 nan 0.000 0.265 367 P C -0.801 176.621 177.300 0.205 0.000 1.193 367 P CA 0.542 63.769 63.100 0.211 0.000 0.765 367 P CB -0.033 31.753 31.700 0.144 0.000 0.823 368 F N 0.740 120.771 119.950 0.136 0.000 2.629 368 F HA 0.635 5.166 4.527 0.007 0.000 0.316 368 F C -1.142 174.752 175.800 0.156 0.000 1.081 368 F CA -1.584 56.512 58.000 0.160 0.000 0.954 368 F CB 0.717 39.859 39.000 0.236 0.000 1.337 368 F HN -0.030 nan 8.300 nan 0.000 0.474 369 L N 2.095 123.559 121.223 0.403 0.000 2.416 369 L HA 0.621 4.963 4.340 0.003 0.000 0.262 369 L C -0.719 176.432 176.870 0.469 0.000 1.093 369 L CA -1.118 53.885 54.840 0.273 0.000 0.801 369 L CB 1.819 43.955 42.059 0.129 0.000 1.191 369 L HN 0.776 nan 8.230 nan 0.000 0.459 370 L N 1.534 122.924 121.223 0.278 0.000 2.436 370 L HA 0.712 5.054 4.340 0.003 0.000 0.268 370 L C -1.611 175.401 176.870 0.236 0.000 0.974 370 L CA -0.493 54.487 54.840 0.234 0.000 0.826 370 L CB 2.064 44.192 42.059 0.116 0.000 1.291 370 L HN 0.284 nan 8.230 nan 0.000 0.406 371 V N 5.090 125.209 119.914 0.341 0.000 2.686 371 V HA 0.470 4.592 4.120 0.003 0.000 0.306 371 V C -0.668 175.631 176.094 0.341 0.000 1.065 371 V CA -0.598 61.902 62.300 0.333 0.000 0.894 371 V CB 2.175 34.258 31.823 0.433 0.000 1.004 371 V HN 0.497 nan 8.190 nan 0.000 0.424 372 V N 4.198 124.269 119.914 0.262 0.000 2.384 372 V HA 0.749 4.871 4.120 0.003 0.000 0.287 372 V C 0.222 176.454 176.094 0.230 0.000 1.020 372 V CA -0.185 62.263 62.300 0.248 0.000 0.850 372 V CB 1.965 33.881 31.823 0.155 0.000 0.987 372 V HN 1.070 nan 8.190 nan 0.000 0.436 373 T N 0.816 115.565 114.554 0.325 0.000 2.906 373 T HA 0.582 4.934 4.350 0.003 0.000 0.295 373 T C -0.836 174.031 174.700 0.280 0.000 1.075 373 T CA -0.769 61.498 62.100 0.279 0.000 1.005 373 T CB 2.396 71.448 68.868 0.306 0.000 1.136 373 T HN 0.494 nan 8.240 nan 0.000 0.498 374 E N 1.414 121.699 120.200 0.142 0.000 2.115 374 E HA 0.249 4.601 4.350 0.003 0.000 0.282 374 E C 0.261 176.846 176.600 -0.024 0.000 0.987 374 E CA -0.473 55.873 56.400 -0.089 0.000 0.797 374 E CB 0.890 30.461 29.700 -0.215 0.000 1.086 374 E HN 0.618 nan 8.360 nan 0.000 0.397 375 N N 4.518 123.205 118.700 -0.023 0.000 2.331 375 N HA -0.104 4.638 4.740 0.003 0.000 0.180 375 N C 1.500 177.008 175.510 -0.003 0.000 1.019 375 N CA 0.575 53.643 53.050 0.030 0.000 0.881 375 N CB 0.238 38.758 38.487 0.055 0.000 0.972 375 N HN 0.493 nan 8.380 nan 0.000 0.435 376 I N 1.140 121.684 120.570 -0.044 0.000 2.202 376 I HA -0.162 4.010 4.170 0.003 0.000 0.242 376 I C 2.368 178.482 176.117 -0.005 0.000 1.091 376 I CA 1.491 62.774 61.300 -0.029 0.000 1.368 376 I CB -1.720 36.251 38.000 -0.049 0.000 1.058 376 I HN 0.201 nan 8.210 nan 0.000 0.410 377 T N -2.187 112.365 114.554 -0.004 0.000 3.057 377 T HA 0.273 4.625 4.350 0.003 0.000 0.254 377 T C 1.662 176.400 174.700 0.063 0.000 1.094 377 T CA 0.651 62.773 62.100 0.037 0.000 1.088 377 T CB 0.147 69.037 68.868 0.037 0.000 0.934 377 T HN 0.487 nan 8.240 nan 0.000 0.497 378 G N 1.092 109.922 108.800 0.050 0.000 2.189 378 G HA2 -0.259 3.703 3.960 0.003 0.000 0.267 378 G HA3 -0.259 3.703 3.960 0.003 0.000 0.267 378 G C 0.177 175.132 174.900 0.091 0.000 0.975 378 G CA 0.159 45.299 45.100 0.067 0.000 0.644 378 G HN 0.711 nan 8.290 nan 0.000 0.537 379 V N 0.716 120.688 119.914 0.097 0.000 2.655 379 V HA 0.315 4.437 4.120 0.003 0.000 0.300 379 V C 1.086 177.235 176.094 0.092 0.000 1.044 379 V CA -0.066 62.301 62.300 0.113 0.000 1.095 379 V CB 1.675 33.555 31.823 0.095 0.000 0.952 379 V HN 0.250 nan 8.190 nan 0.000 0.485 380 V N 7.019 126.979 119.914 0.077 0.000 2.364 380 V HA 0.169 4.291 4.120 0.003 0.000 0.272 380 V C 0.763 176.828 176.094 -0.048 0.000 1.036 380 V CA -0.234 62.093 62.300 0.045 0.000 0.880 380 V CB 1.158 33.003 31.823 0.037 0.000 0.991 380 V HN 0.716 nan 8.190 nan 0.000 0.460 381 L N 5.096 126.251 121.223 -0.113 0.000 2.095 381 L HA 0.238 4.580 4.340 0.003 0.000 0.204 381 L C 0.121 176.571 176.870 -0.699 0.000 1.080 381 L CA 1.737 56.321 54.840 -0.426 0.000 0.759 381 L CB -0.190 41.531 42.059 -0.564 0.000 0.914 381 L HN 0.464 nan 8.230 nan 0.000 0.439 382 F N -1.556 118.315 119.950 -0.130 0.000 2.591 382 F HA 0.548 5.075 4.527 0.001 0.000 0.309 382 F C -0.369 175.300 175.800 -0.219 0.000 1.098 382 F CA -1.127 56.757 58.000 -0.194 0.000 0.937 382 F CB 1.491 40.397 39.000 -0.157 0.000 1.250 382 F HN -0.369 nan 8.300 nan 0.000 0.447 383 I N 1.503 121.945 120.570 -0.214 0.000 2.608 383 I HA 0.872 5.044 4.170 0.003 0.000 0.295 383 I C 0.015 176.081 176.117 -0.085 0.000 1.049 383 I CA -0.616 60.575 61.300 -0.180 0.000 1.063 383 I CB 2.206 40.032 38.000 -0.290 0.000 1.248 383 I HN 0.721 nan 8.210 nan 0.000 0.424 384 G N 3.825 112.639 108.800 0.024 0.000 2.649 384 G HA2 0.627 4.589 3.960 0.003 0.000 0.290 384 G HA3 0.627 4.589 3.960 0.003 0.000 0.290 384 G C -2.085 172.815 174.900 -0.000 0.000 1.426 384 G CA -0.546 44.584 45.100 0.050 0.000 0.794 384 G HN 0.617 nan 8.290 nan 0.000 0.483 385 Q N -0.876 118.882 119.800 -0.070 0.000 2.347 385 Q HA 0.677 5.019 4.340 0.003 0.000 0.271 385 Q C -1.688 174.114 176.000 -0.330 0.000 1.064 385 Q CA -0.959 54.736 55.803 -0.179 0.000 0.800 385 Q CB 2.723 31.363 28.738 -0.163 0.000 1.304 385 Q HN 0.366 nan 8.270 nan 0.000 0.438 386 V N 3.936 123.492 119.914 -0.596 0.000 2.311 386 V HA 0.178 4.300 4.120 0.003 0.000 0.275 386 V C 0.680 176.433 176.094 -0.569 0.000 1.022 386 V CA -0.282 61.541 62.300 -0.795 0.000 0.830 386 V CB 0.922 31.918 31.823 -1.379 0.000 1.012 386 V HN 0.831 nan 8.190 nan 0.000 0.452 387 V N 0.068 119.751 119.914 -0.384 0.000 3.661 387 V HA 0.453 4.575 4.120 0.003 0.000 0.271 387 V C 0.270 176.279 176.094 -0.141 0.000 1.315 387 V CA 0.446 62.668 62.300 -0.131 0.000 1.072 387 V CB 0.618 32.379 31.823 -0.103 0.000 0.830 387 V HN 0.749 nan 8.190 nan 0.000 0.443 388 D N 0.467 120.631 120.400 -0.394 0.000 2.354 388 D HA 0.363 5.005 4.640 0.003 0.000 0.230 388 D C -2.531 173.501 176.300 -0.447 0.000 1.361 388 D CA -1.318 52.435 54.000 -0.412 0.000 0.992 388 D CB 2.143 42.864 40.800 -0.132 0.000 1.409 388 D HN 0.028 nan 8.370 nan 0.000 0.573 389 P HA 0.027 nan 4.420 nan 0.000 0.225 389 P C 1.461 178.653 177.300 -0.179 0.000 1.148 389 P CA 0.494 63.386 63.100 -0.348 0.000 0.779 389 P CB 0.397 31.830 31.700 -0.445 0.000 0.780 390 L N -2.811 118.277 121.223 -0.225 0.000 2.558 390 L HA 0.044 4.386 4.340 0.003 0.000 0.225 390 L C 0.723 177.324 176.870 -0.449 0.000 1.128 390 L CA 0.484 55.155 54.840 -0.282 0.000 0.868 390 L CB -0.383 41.493 42.059 -0.305 0.000 1.006 390 L HN 0.137 nan 8.230 nan 0.000 0.454 391 H N 0.000 119.019 119.070 -0.085 0.000 2.539 391 H HA 0.000 4.559 4.556 0.005 0.000 0.296 391 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 391 H CB 0.000 29.712 29.762 -0.083 0.000 1.292 391 H HN 0.000 nan 8.280 nan 0.000 0.496