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 3m82_1_A DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGXQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF E 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.824 175.800 0.040 0.000 0.967 3 F CA 0.000 58.017 58.000 0.028 0.000 1.383 3 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 4 F N -1.657 118.378 119.950 0.142 0.000 2.749 4 F HA 0.426 4.953 4.527 0.001 0.000 0.300 4 F C 0.515 176.320 175.800 0.007 0.000 1.103 4 F CA 0.102 58.143 58.000 0.068 0.000 1.342 4 F CB 0.094 39.131 39.000 0.062 0.000 1.098 4 F HN 0.091 nan 8.300 nan 0.000 0.586 5 D N 0.687 120.629 120.400 -0.762 0.000 2.588 5 D HA 0.368 5.009 4.640 0.001 0.000 0.268 5 D C -0.096 175.962 176.300 -0.403 0.000 1.176 5 D CA -0.625 52.987 54.000 -0.646 0.000 1.080 5 D CB 1.401 41.697 40.800 -0.840 0.000 1.186 5 D HN -0.002 nan 8.370 nan 0.000 0.619 6 L N 1.692 122.680 121.223 -0.392 0.000 2.514 6 L HA 0.120 4.460 4.340 0.001 0.000 0.280 6 L C -1.717 174.932 176.870 -0.368 0.000 1.223 6 L CA -1.159 53.473 54.840 -0.347 0.000 0.864 6 L CB -0.144 41.670 42.059 -0.409 0.000 1.118 6 L HN 0.262 nan 8.230 nan 0.000 0.494 7 P HA -0.094 nan 4.420 nan 0.000 0.267 7 P C 0.545 177.631 177.300 -0.355 0.000 1.201 7 P CA -0.299 62.631 63.100 -0.284 0.000 0.775 7 P CB 0.577 32.176 31.700 -0.167 0.000 0.854 8 L N 3.046 124.043 121.223 -0.376 0.000 2.042 8 L HA -0.246 4.094 4.340 0.001 0.000 0.210 8 L C 2.575 179.231 176.870 -0.355 0.000 1.076 8 L CA 2.820 57.413 54.840 -0.412 0.000 0.749 8 L CB -1.735 40.133 42.059 -0.318 0.000 0.893 8 L HN 0.525 nan 8.230 nan 0.000 0.432 9 E N -0.583 119.476 120.200 -0.235 0.000 2.153 9 E HA -0.244 4.106 4.350 0.001 0.000 0.194 9 E C 1.983 178.472 176.600 -0.185 0.000 0.988 9 E CA 1.554 57.850 56.400 -0.174 0.000 0.811 9 E CB -0.728 28.904 29.700 -0.113 0.000 0.746 9 E HN 0.781 nan 8.360 nan 0.000 0.466 10 E N -0.225 119.849 120.200 -0.209 0.000 2.076 10 E HA 0.025 4.375 4.350 0.001 0.000 0.190 10 E C 2.368 178.822 176.600 -0.243 0.000 0.979 10 E CA 0.714 57.000 56.400 -0.190 0.000 0.807 10 E CB -0.148 29.437 29.700 -0.191 0.000 0.761 10 E HN 0.471 nan 8.360 nan 0.000 0.454 11 L N 1.177 122.147 121.223 -0.423 0.000 2.043 11 L HA -0.256 4.085 4.340 0.001 0.000 0.212 11 L C 2.308 178.803 176.870 -0.625 0.000 1.075 11 L CA 1.453 55.902 54.840 -0.652 0.000 0.752 11 L CB -0.359 41.005 42.059 -1.159 0.000 0.891 11 L HN 0.049 nan 8.230 nan 0.000 0.432 12 K N -0.128 119.955 120.400 -0.528 0.000 2.362 12 K HA -0.131 4.190 4.320 0.001 0.000 0.200 12 K C 1.554 178.122 176.600 -0.053 0.000 1.046 12 K CA 0.938 57.099 56.287 -0.211 0.000 0.952 12 K CB 0.070 32.487 32.500 -0.138 0.000 0.753 12 K HN 0.324 nan 8.250 nan 0.000 0.466 13 K N -0.524 119.835 120.400 -0.069 0.000 2.374 13 K HA 0.034 4.355 4.320 0.001 0.000 0.202 13 K C -0.396 176.209 176.600 0.008 0.000 1.040 13 K CA -0.323 55.943 56.287 -0.035 0.000 1.085 13 K CB 0.408 32.883 32.500 -0.042 0.000 0.873 13 K HN -0.015 nan 8.250 nan 0.000 0.539 14 Y N 2.848 123.084 120.300 -0.107 0.000 2.650 14 Y HA 0.006 4.557 4.550 0.001 0.000 0.342 14 Y C -0.379 175.474 175.900 -0.078 0.000 1.110 14 Y CA -0.032 58.028 58.100 -0.067 0.000 1.438 14 Y CB 0.161 38.599 38.460 -0.038 0.000 1.181 14 Y HN -0.130 nan 8.280 nan 0.000 0.526 15 R N 7.396 127.675 120.500 -0.369 0.000 2.644 15 R HA 0.240 4.581 4.340 0.001 0.000 0.271 15 R C -2.565 173.548 176.300 -0.312 0.000 1.687 15 R CA -1.623 54.189 56.100 -0.479 0.000 1.655 15 R CB 0.628 30.637 30.300 -0.485 0.000 1.285 15 R HN 0.522 nan 8.270 nan 0.000 0.643 16 P HA -0.040 nan 4.420 nan 0.000 0.270 16 P C -0.403 176.854 177.300 -0.073 0.000 1.223 16 P CA -0.165 62.770 63.100 -0.275 0.000 0.785 16 P CB 0.902 32.370 31.700 -0.387 0.000 0.923 17 E N 1.961 122.130 120.200 -0.051 0.000 2.417 17 E HA -0.017 4.333 4.350 0.001 0.000 0.261 17 E C -0.058 176.475 176.600 -0.111 0.000 1.000 17 E CA -0.025 56.349 56.400 -0.044 0.000 0.919 17 E CB 0.398 30.080 29.700 -0.029 0.000 0.955 17 E HN 0.258 nan 8.360 nan 0.000 0.455 18 R N 2.976 123.362 120.500 -0.189 0.000 2.441 18 R HA 0.134 4.474 4.340 0.001 0.000 0.284 18 R C -0.626 175.604 176.300 -0.116 0.000 1.070 18 R CA -0.409 55.520 56.100 -0.285 0.000 1.047 18 R CB 0.664 30.648 30.300 -0.527 0.000 1.016 18 R HN 0.437 nan 8.270 nan 0.000 0.477 19 Y N 2.738 122.903 120.300 -0.225 0.000 2.328 19 Y HA 0.266 4.816 4.550 0.001 0.000 0.336 19 Y C -0.924 174.851 175.900 -0.209 0.000 0.960 19 Y CA -0.985 57.012 58.100 -0.172 0.000 1.134 19 Y CB 0.999 39.397 38.460 -0.103 0.000 1.166 19 Y HN 0.711 nan 8.280 nan 0.000 0.464 20 E N 3.648 123.425 120.200 -0.704 0.000 2.433 20 E HA 0.401 4.751 4.350 0.001 0.000 0.278 20 E C -1.329 174.911 176.600 -0.600 0.000 0.976 20 E CA -1.170 54.713 56.400 -0.861 0.000 0.793 20 E CB 1.741 31.038 29.700 -0.672 0.000 1.311 20 E HN 0.405 nan 8.360 nan 0.000 0.460 21 E N 0.946 120.795 120.200 -0.585 0.000 2.374 21 E HA 0.109 4.459 4.350 0.001 0.000 0.260 21 E C 0.204 176.736 176.600 -0.113 0.000 1.101 21 E CA -0.220 56.022 56.400 -0.265 0.000 0.907 21 E CB 1.090 30.644 29.700 -0.242 0.000 1.014 21 E HN 0.481 nan 8.360 nan 0.000 0.427 22 K N 0.677 121.068 120.400 -0.015 0.000 2.283 22 K HA -0.124 4.196 4.320 0.001 0.000 0.202 22 K C 0.791 177.435 176.600 0.072 0.000 1.048 22 K CA 1.230 57.527 56.287 0.018 0.000 0.948 22 K CB 0.153 32.669 32.500 0.027 0.000 0.742 22 K HN 0.384 nan 8.250 nan 0.000 0.458 23 D N -0.237 120.233 120.400 0.117 0.000 2.395 23 D HA -0.075 4.565 4.640 0.001 0.000 0.226 23 D C 1.141 177.621 176.300 0.300 0.000 1.146 23 D CA -0.338 53.772 54.000 0.183 0.000 0.830 23 D CB -0.357 40.544 40.800 0.170 0.000 0.958 23 D HN 0.047 nan 8.370 nan 0.000 0.501 24 F N 1.931 121.936 119.950 0.091 0.000 2.065 24 F HA -0.238 4.290 4.527 0.001 0.000 0.298 24 F C 1.589 177.577 175.800 0.313 0.000 1.112 24 F CA 1.843 59.928 58.000 0.141 0.000 1.212 24 F CB 0.066 38.995 39.000 -0.118 0.000 0.975 24 F HN -0.114 nan 8.300 nan 0.000 0.476 25 D N -0.068 120.628 120.400 0.493 0.000 2.144 25 D HA -0.141 4.499 4.640 0.001 0.000 0.200 25 D C 2.042 178.500 176.300 0.263 0.000 0.978 25 D CA 1.534 55.772 54.000 0.397 0.000 0.833 25 D CB -0.227 40.745 40.800 0.287 0.000 0.961 25 D HN 0.421 nan 8.370 nan 0.000 0.470 26 E N 0.449 120.770 120.200 0.203 0.000 2.051 26 E HA -0.138 4.212 4.350 0.001 0.000 0.192 26 E C 1.793 178.443 176.600 0.083 0.000 0.991 26 E CA 0.383 56.861 56.400 0.131 0.000 0.799 26 E CB -0.435 29.333 29.700 0.114 0.000 0.748 26 E HN 0.221 nan 8.360 nan 0.000 0.449 27 F N -0.306 119.598 119.950 -0.078 0.000 2.087 27 F HA -0.246 4.281 4.527 0.001 0.000 0.299 27 F C 1.564 177.133 175.800 -0.385 0.000 1.100 27 F CA 1.715 59.537 58.000 -0.297 0.000 1.226 27 F CB -0.382 38.330 39.000 -0.480 0.000 0.983 27 F HN 0.062 nan 8.300 nan 0.000 0.479 28 W N 0.693 121.944 121.300 -0.082 0.000 2.418 28 W HA -0.034 4.626 4.660 0.001 0.000 0.292 28 W C 2.432 178.909 176.519 -0.071 0.000 1.213 28 W CA 1.133 58.411 57.345 -0.111 0.000 1.283 28 W CB -0.488 28.992 29.460 0.033 0.000 1.119 28 W HN 0.021 nan 8.180 nan 0.000 0.542 29 E N 0.488 120.781 120.200 0.156 0.000 2.051 29 E HA -0.225 4.125 4.350 0.001 0.000 0.192 29 E C 1.840 178.450 176.600 0.015 0.000 0.991 29 E CA 1.623 58.081 56.400 0.096 0.000 0.799 29 E CB -0.276 29.479 29.700 0.091 0.000 0.748 29 E HN 0.396 nan 8.360 nan 0.000 0.449 30 E N 0.122 120.288 120.200 -0.057 0.000 2.077 30 E HA -0.147 4.203 4.350 0.001 0.000 0.193 30 E C 2.202 178.716 176.600 -0.144 0.000 0.989 30 E CA 1.427 57.766 56.400 -0.101 0.000 0.800 30 E CB -0.116 29.506 29.700 -0.129 0.000 0.746 30 E HN 0.202 nan 8.360 nan 0.000 0.452 31 T N 1.925 116.322 114.554 -0.262 0.000 2.652 31 T HA -0.149 4.202 4.350 0.001 0.000 0.267 31 T C 2.015 176.700 174.700 -0.025 0.000 1.039 31 T CA 0.965 62.931 62.100 -0.224 0.000 1.153 31 T CB -0.227 68.399 68.868 -0.403 0.000 0.863 31 T HN 0.087 nan 8.240 nan 0.000 0.428 32 L N 0.572 121.831 121.223 0.060 0.000 2.056 32 L HA -0.028 4.313 4.340 0.001 0.000 0.207 32 L C 3.093 179.993 176.870 0.049 0.000 1.078 32 L CA 1.098 55.997 54.840 0.099 0.000 0.749 32 L CB -0.731 41.409 42.059 0.135 0.000 0.901 32 L HN 0.251 nan 8.230 nan 0.000 0.433 33 A N 0.108 122.942 122.820 0.022 0.000 1.877 33 A HA -0.229 4.091 4.320 0.001 0.000 0.216 33 A C 2.155 179.734 177.584 -0.008 0.000 1.186 33 A CA 1.700 53.741 52.037 0.006 0.000 0.620 33 A CB -0.460 18.537 19.000 -0.005 0.000 0.822 33 A HN 0.444 nan 8.150 nan 0.000 0.443 34 E N -0.228 119.957 120.200 -0.024 0.000 2.077 34 E HA -0.126 4.225 4.350 0.001 0.000 0.193 34 E C 2.222 178.854 176.600 0.054 0.000 0.989 34 E CA 1.411 57.798 56.400 -0.022 0.000 0.800 34 E CB -0.163 29.501 29.700 -0.060 0.000 0.746 34 E HN 0.570 nan 8.360 nan 0.000 0.452 35 S N 0.670 116.389 115.700 0.032 0.000 2.436 35 S HA -0.086 4.385 4.470 0.001 0.000 0.228 35 S C 1.641 176.347 174.600 0.176 0.000 1.014 35 S CA 0.587 58.840 58.200 0.089 0.000 0.950 35 S CB -0.017 63.173 63.200 -0.017 0.000 0.784 35 S HN 0.229 nan 8.310 nan 0.000 0.504 36 E N 1.148 121.406 120.200 0.096 0.000 2.338 36 E HA -0.040 4.310 4.350 0.001 0.000 0.197 36 E C 1.703 178.324 176.600 0.034 0.000 1.007 36 E CA 0.612 57.055 56.400 0.071 0.000 0.849 36 E CB 0.048 29.772 29.700 0.040 0.000 0.774 36 E HN 0.390 nan 8.360 nan 0.000 0.506 37 K N -0.024 120.363 120.400 -0.023 0.000 2.362 37 K HA -0.044 4.277 4.320 0.001 0.000 0.200 37 K C -0.131 176.281 176.600 -0.314 0.000 1.046 37 K CA 0.435 56.605 56.287 -0.195 0.000 0.952 37 K CB 0.076 32.377 32.500 -0.332 0.000 0.753 37 K HN 0.033 nan 8.250 nan 0.000 0.466 38 F N 1.623 121.541 119.950 -0.054 0.000 2.404 38 F HA 0.247 4.774 4.527 0.001 0.000 0.339 38 F C -1.995 173.789 175.800 -0.025 0.000 1.105 38 F CA -3.326 54.643 58.000 -0.050 0.000 1.087 38 F CB 0.337 39.292 39.000 -0.075 0.000 1.143 38 F HN -0.193 nan 8.300 nan 0.000 0.491 39 P HA 0.015 nan 4.420 nan 0.000 0.268 39 P C 0.741 178.109 177.300 0.113 0.000 1.204 39 P CA -0.228 62.929 63.100 0.095 0.000 0.768 39 P CB 0.781 32.519 31.700 0.063 0.000 0.842 40 L N 2.963 124.250 121.223 0.107 0.000 2.043 40 L HA -0.183 4.158 4.340 0.001 0.000 0.212 40 L C 0.581 177.527 176.870 0.126 0.000 1.075 40 L CA 1.854 56.773 54.840 0.132 0.000 0.752 40 L CB -1.254 40.876 42.059 0.119 0.000 0.891 40 L HN 0.534 nan 8.230 nan 0.000 0.432 41 D N -0.659 119.799 120.400 0.097 0.000 2.740 41 D HA -0.140 4.501 4.640 0.001 0.000 0.231 41 D C -2.166 174.183 176.300 0.082 0.000 1.194 41 D CA 0.541 54.588 54.000 0.078 0.000 0.673 41 D CB -0.554 40.280 40.800 0.056 0.000 0.995 41 D HN 0.323 nan 8.370 nan 0.000 0.411 42 P HA 0.204 nan 4.420 nan 0.000 0.276 42 P C -0.514 176.764 177.300 -0.036 0.000 1.230 42 P CA -0.397 62.729 63.100 0.044 0.000 0.776 42 P CB 1.387 33.159 31.700 0.120 0.000 0.888 43 V N 4.161 123.946 119.914 -0.215 0.000 2.531 43 V HA 0.423 4.543 4.120 0.001 0.000 0.301 43 V C -0.448 175.444 176.094 -0.336 0.000 1.034 43 V CA -0.384 61.843 62.300 -0.122 0.000 0.865 43 V CB 1.230 33.035 31.823 -0.030 0.000 0.995 43 V HN 0.332 nan 8.190 nan 0.000 0.424 44 F N 2.134 122.183 119.950 0.165 0.000 2.427 44 F HA 0.576 5.104 4.527 0.001 0.000 0.348 44 F C 0.409 176.402 175.800 0.323 0.000 1.125 44 F CA -0.488 57.633 58.000 0.202 0.000 0.989 44 F CB 1.808 40.879 39.000 0.119 0.000 1.165 44 F HN 0.445 nan 8.300 nan 0.000 0.442 45 E N 2.327 122.818 120.200 0.484 0.000 2.186 45 E HA 0.326 4.676 4.350 0.001 0.000 0.255 45 E C -0.640 176.148 176.600 0.312 0.000 0.881 45 E CA -1.167 55.448 56.400 0.358 0.000 0.752 45 E CB 1.519 31.342 29.700 0.204 0.000 1.176 45 E HN 0.343 nan 8.360 nan 0.000 0.421 46 R N 3.229 123.847 120.500 0.196 0.000 2.522 46 R HA 0.117 4.457 4.340 0.001 0.000 0.284 46 R C -0.699 175.552 176.300 -0.081 0.000 1.032 46 R CA 0.475 56.438 56.100 -0.229 0.000 1.049 46 R CB 0.135 30.282 30.300 -0.255 0.000 0.956 46 R HN 0.455 nan 8.270 nan 0.000 0.422 47 M N 0.978 120.508 119.600 -0.117 0.000 2.598 47 M HA 0.455 4.936 4.480 0.001 0.000 0.317 47 M C -0.419 175.831 176.300 -0.085 0.000 1.179 47 M CA -0.834 54.442 55.300 -0.041 0.000 0.936 47 M CB 1.713 34.340 32.600 0.045 0.000 1.713 47 M HN 0.493 nan 8.290 nan 0.000 0.460 48 E N 1.110 121.270 120.200 -0.065 0.000 2.366 48 E HA 0.355 4.705 4.350 0.001 0.000 0.266 48 E C -1.095 175.424 176.600 -0.135 0.000 1.015 48 E CA 0.049 56.389 56.400 -0.101 0.000 0.906 48 E CB 0.644 30.289 29.700 -0.091 0.000 0.979 48 E HN 0.699 nan 8.360 nan 0.000 0.443 49 S N 2.548 118.142 115.700 -0.176 0.000 2.550 49 S HA 0.229 4.699 4.470 0.001 0.000 0.270 49 S C -0.509 173.963 174.600 -0.213 0.000 1.145 49 S CA -0.666 57.428 58.200 -0.177 0.000 0.852 49 S CB 0.923 64.057 63.200 -0.111 0.000 1.119 49 S HN 0.696 nan 8.310 nan 0.000 0.465 50 H N 1.552 120.580 119.070 -0.070 0.000 2.551 50 H HA 0.374 4.930 4.556 0.000 0.000 0.266 50 H C 0.099 175.388 175.328 -0.066 0.000 0.977 50 H CA 0.204 56.209 56.048 -0.071 0.000 1.163 50 H CB 0.050 29.756 29.762 -0.094 0.000 1.381 50 H HN 0.241 nan 8.280 nan 0.000 0.581 51 L N 1.429 122.671 121.223 0.032 0.000 2.455 51 L HA -0.021 4.320 4.340 0.001 0.000 0.272 51 L C 1.017 177.888 176.870 0.002 0.000 1.174 51 L CA 0.178 55.025 54.840 0.011 0.000 0.869 51 L CB 0.777 42.838 42.059 0.003 0.000 1.130 51 L HN 0.231 nan 8.230 nan 0.000 0.474 52 K N 0.751 121.154 120.400 0.006 0.000 2.399 52 K HA 0.069 4.389 4.320 0.001 0.000 0.196 52 K C 1.599 178.204 176.600 0.009 0.000 1.117 52 K CA 0.828 57.117 56.287 0.004 0.000 0.965 52 K CB 0.517 33.019 32.500 0.004 0.000 0.983 52 K HN 0.754 nan 8.250 nan 0.000 0.531 53 T N -1.592 112.970 114.554 0.013 0.000 3.086 53 T HA 0.225 4.575 4.350 0.001 0.000 0.250 53 T C 0.632 175.352 174.700 0.034 0.000 1.074 53 T CA -0.184 61.928 62.100 0.020 0.000 0.988 53 T CB 0.232 69.110 68.868 0.016 0.000 0.988 53 T HN -0.223 nan 8.240 nan 0.000 0.530 54 V N 1.047 120.982 119.914 0.035 0.000 2.841 54 V HA 0.417 4.537 4.120 0.001 0.000 0.310 54 V C -1.131 174.983 176.094 0.034 0.000 1.090 54 V CA -1.131 61.200 62.300 0.052 0.000 0.930 54 V CB 2.544 34.405 31.823 0.064 0.000 1.014 54 V HN 0.328 nan 8.190 nan 0.000 0.425 55 E N 2.538 122.771 120.200 0.056 0.000 2.174 55 E HA 0.692 5.042 4.350 0.001 0.000 0.282 55 E C -0.390 176.208 176.600 -0.003 0.000 0.992 55 E CA -0.371 56.031 56.400 0.003 0.000 0.803 55 E CB 1.856 31.599 29.700 0.073 0.000 1.090 55 E HN 0.816 nan 8.360 nan 0.000 0.396 56 A N 3.686 126.426 122.820 -0.133 0.000 2.304 56 A HA 0.570 4.891 4.320 0.001 0.000 0.323 56 A C -1.475 176.011 177.584 -0.163 0.000 1.195 56 A CA -0.493 51.505 52.037 -0.064 0.000 0.826 56 A CB 0.367 19.304 19.000 -0.104 0.000 1.184 56 A HN 0.552 nan 8.150 nan 0.000 0.496 57 Y N 0.595 120.976 120.300 0.134 0.000 2.409 57 Y HA 0.386 4.937 4.550 0.001 0.000 0.343 57 Y C 0.051 176.152 175.900 0.334 0.000 0.973 57 Y CA -0.932 57.294 58.100 0.211 0.000 1.064 57 Y CB 1.677 40.273 38.460 0.227 0.000 1.207 57 Y HN 0.712 nan 8.280 nan 0.000 0.452 58 D N 2.085 122.757 120.400 0.453 0.000 2.343 58 D HA 0.292 4.933 4.640 0.001 0.000 0.255 58 D C -0.947 175.416 176.300 0.106 0.000 1.187 58 D CA 0.219 54.411 54.000 0.320 0.000 0.875 58 D CB 0.911 41.857 40.800 0.244 0.000 1.136 58 D HN 0.250 nan 8.370 nan 0.000 0.469 59 V N 3.771 123.623 119.914 -0.103 0.000 2.547 59 V HA 0.538 4.658 4.120 0.001 0.000 0.299 59 V C 0.297 176.271 176.094 -0.199 0.000 1.040 59 V CA -0.495 61.651 62.300 -0.258 0.000 0.913 59 V CB 1.977 33.531 31.823 -0.448 0.000 0.992 59 V HN 0.664 nan 8.190 nan 0.000 0.449 60 T N 5.194 119.656 114.554 -0.152 0.000 2.921 60 T HA 0.786 5.137 4.350 0.001 0.000 0.297 60 T C -0.858 173.868 174.700 0.043 0.000 1.013 60 T CA -0.365 61.682 62.100 -0.089 0.000 0.990 60 T CB 1.409 70.216 68.868 -0.101 0.000 1.023 60 T HN 0.633 nan 8.240 nan 0.000 0.447 61 F N -1.070 118.824 119.950 -0.093 0.000 2.686 61 F HA 0.809 5.336 4.527 0.001 0.000 0.311 61 F C -0.846 174.936 175.800 -0.030 0.000 1.128 61 F CA -1.222 56.752 58.000 -0.044 0.000 0.946 61 F CB 0.982 39.992 39.000 0.017 0.000 1.336 61 F HN 0.349 nan 8.300 nan 0.000 0.457 62 S N 1.087 116.813 115.700 0.044 0.000 2.452 62 S HA 0.610 5.080 4.470 0.001 0.000 0.284 62 S C 0.386 174.989 174.600 0.006 0.000 1.171 62 S CA -0.035 58.118 58.200 -0.079 0.000 1.064 62 S CB 0.861 64.063 63.200 0.003 0.000 0.967 62 S HN 1.083 nan 8.310 nan 0.000 0.484 63 G N 1.427 110.135 108.800 -0.153 0.000 3.387 63 G HA2 0.241 4.201 3.960 0.001 0.000 0.195 63 G HA3 0.241 4.201 3.960 0.001 0.000 0.195 63 G C -0.503 174.415 174.900 0.030 0.000 1.853 63 G CA -0.406 44.713 45.100 0.030 0.000 0.879 63 G HN 0.621 nan 8.290 nan 0.000 0.651 64 Y N 2.043 122.290 120.300 -0.088 0.000 2.650 64 Y HA 0.240 4.791 4.550 0.001 0.000 0.331 64 Y C 1.276 177.021 175.900 -0.258 0.000 1.165 64 Y CA 0.349 58.385 58.100 -0.107 0.000 1.473 64 Y CB 0.107 38.517 38.460 -0.083 0.000 1.224 64 Y HN 0.493 nan 8.280 nan 0.000 0.533 65 R N 4.221 124.263 120.500 -0.763 0.000 3.405 65 R HA -0.241 4.099 4.340 0.001 0.000 0.258 65 R C 1.061 176.519 176.300 -1.403 0.000 1.030 65 R CA 0.804 56.290 56.100 -1.024 0.000 0.691 65 R CB -2.050 27.713 30.300 -0.895 0.000 1.093 65 R HN 1.312 nan 8.270 nan 0.000 0.448 66 G N -0.528 107.633 108.800 -1.065 0.000 2.184 66 G HA2 -0.379 3.581 3.960 0.001 0.000 0.264 66 G HA3 -0.379 3.581 3.960 0.001 0.000 0.264 66 G C 0.134 174.734 174.900 -0.501 0.000 0.975 66 G CA 0.691 45.322 45.100 -0.782 0.000 0.642 66 G HN 0.522 nan 8.290 nan 0.000 0.536 67 Q N 0.313 119.819 119.800 -0.490 0.000 2.332 67 Q HA 0.439 4.779 4.340 0.001 0.000 0.263 67 Q C 0.377 176.177 176.000 -0.334 0.000 0.979 67 Q CA -0.201 55.322 55.803 -0.467 0.000 0.885 67 Q CB 0.594 29.070 28.738 -0.437 0.000 1.218 67 Q HN 0.181 nan 8.270 nan 0.000 0.405 68 R N 2.498 122.829 120.500 -0.281 0.000 2.221 68 R HA 0.375 4.716 4.340 0.001 0.000 0.327 68 R C -0.452 175.672 176.300 -0.292 0.000 1.033 68 R CA -0.412 55.527 56.100 -0.268 0.000 0.887 68 R CB 0.447 30.641 30.300 -0.177 0.000 1.057 68 R HN 0.511 nan 8.270 nan 0.000 0.455 69 I N 3.107 123.356 120.570 -0.534 0.000 2.441 69 I HA 0.333 4.503 4.170 0.001 0.000 0.295 69 I C 0.601 176.454 176.117 -0.440 0.000 0.994 69 I CA -1.082 59.890 61.300 -0.546 0.000 1.144 69 I CB 1.323 38.794 38.000 -0.883 0.000 1.314 69 I HN 0.145 nan 8.210 nan 0.000 0.445 70 K N 3.173 123.404 120.400 -0.283 0.000 2.090 70 K HA 0.815 5.136 4.320 0.001 0.000 0.250 70 K C 0.274 176.705 176.600 -0.281 0.000 1.004 70 K CA -0.459 55.654 56.287 -0.289 0.000 0.919 70 K CB 1.750 34.039 32.500 -0.350 0.000 1.045 70 K HN 0.932 nan 8.250 nan 0.000 0.471 71 G N -0.258 108.265 108.800 -0.461 0.000 2.548 71 G HA2 0.541 4.501 3.960 0.001 0.000 0.301 71 G HA3 0.541 4.501 3.960 0.001 0.000 0.301 71 G C -1.964 172.473 174.900 -0.773 0.000 1.349 71 G CA -0.906 43.835 45.100 -0.598 0.000 0.792 71 G HN 0.468 nan 8.290 nan 0.000 0.481 72 W N -0.852 120.237 121.300 -0.350 0.000 2.761 72 W HA 0.697 5.357 4.660 0.000 0.000 0.340 72 W C -0.770 175.562 176.519 -0.311 0.000 1.072 72 W CA -0.936 56.275 57.345 -0.224 0.000 1.215 72 W CB 2.525 31.923 29.460 -0.103 0.000 1.420 72 W HN 0.428 nan 8.180 nan 0.000 0.519 73 L N 3.697 125.016 121.223 0.161 0.000 2.349 73 L HA 0.566 4.907 4.340 0.001 0.000 0.278 73 L C -1.125 175.845 176.870 0.168 0.000 0.996 73 L CA -0.543 54.331 54.840 0.055 0.000 0.825 73 L CB 0.848 42.862 42.059 -0.074 0.000 1.243 73 L HN 0.319 nan 8.230 nan 0.000 0.412 74 L N 6.202 127.500 121.223 0.126 0.000 2.298 74 L HA 0.573 4.914 4.340 0.001 0.000 0.284 74 L C -0.870 176.075 176.870 0.125 0.000 1.013 74 L CA -0.878 54.052 54.840 0.150 0.000 0.824 74 L CB 1.694 43.857 42.059 0.173 0.000 1.221 74 L HN 0.261 nan 8.230 nan 0.000 0.418 75 V N 4.998 124.998 119.914 0.143 0.000 2.357 75 V HA 0.346 4.466 4.120 0.001 0.000 0.284 75 V C -1.960 174.213 176.094 0.132 0.000 1.018 75 V CA -1.694 60.687 62.300 0.134 0.000 0.841 75 V CB 1.608 33.544 31.823 0.189 0.000 0.991 75 V HN 0.573 nan 8.190 nan 0.000 0.437 76 P HA 0.176 nan 4.420 nan 0.000 0.275 76 P C -0.645 176.704 177.300 0.081 0.000 1.227 76 P CA -0.458 62.699 63.100 0.094 0.000 0.781 76 P CB 0.841 32.597 31.700 0.093 0.000 0.906 77 K N 3.343 123.782 120.400 0.064 0.000 2.167 77 K HA 0.309 4.630 4.320 0.001 0.000 0.275 77 K C -0.132 176.492 176.600 0.041 0.000 1.103 77 K CA 0.025 56.345 56.287 0.054 0.000 0.963 77 K CB -0.357 32.168 32.500 0.041 0.000 1.243 77 K HN 0.466 nan 8.250 nan 0.000 0.407 78 L N 1.383 122.631 121.223 0.041 0.000 2.393 78 L HA 0.255 4.596 4.340 0.001 0.000 0.260 78 L C 0.896 177.779 176.870 0.022 0.000 1.002 78 L CA -0.710 54.146 54.840 0.027 0.000 0.818 78 L CB 2.185 44.258 42.059 0.023 0.000 1.369 78 L HN 0.404 nan 8.230 nan 0.000 0.412 79 E N 0.425 120.633 120.200 0.012 0.000 2.465 79 E HA 0.036 4.387 4.350 0.001 0.000 0.191 79 E C -0.154 176.445 176.600 -0.001 0.000 1.053 79 E CA 0.015 56.420 56.400 0.008 0.000 0.869 79 E CB 0.491 30.194 29.700 0.005 0.000 0.977 79 E HN 0.508 nan 8.360 nan 0.000 0.483 80 E N 1.140 121.337 120.200 -0.005 0.000 2.417 80 E HA -0.057 4.293 4.350 0.001 0.000 0.261 80 E C 0.635 177.225 176.600 -0.015 0.000 1.000 80 E CA 0.078 56.469 56.400 -0.016 0.000 0.919 80 E CB 0.770 30.454 29.700 -0.027 0.000 0.955 80 E HN -0.098 nan 8.360 nan 0.000 0.455 81 E N 3.156 123.342 120.200 -0.024 0.000 2.216 81 E HA -0.021 4.330 4.350 0.001 0.000 0.192 81 E C -0.240 176.337 176.600 -0.039 0.000 0.988 81 E CA 0.846 57.228 56.400 -0.029 0.000 0.834 81 E CB 0.354 30.032 29.700 -0.035 0.000 0.772 81 E HN 0.267 nan 8.360 nan 0.000 0.479 82 K N 0.089 120.461 120.400 -0.046 0.000 2.426 82 K HA 0.505 4.825 4.320 0.001 0.000 0.254 82 K C -0.758 175.802 176.600 -0.067 0.000 0.936 82 K CA -0.358 55.895 56.287 -0.056 0.000 0.801 82 K CB 2.085 34.543 32.500 -0.070 0.000 1.139 82 K HN 0.085 nan 8.250 nan 0.000 0.424 83 L N 3.749 124.937 121.223 -0.059 0.000 2.323 83 L HA 0.538 4.879 4.340 0.001 0.000 0.265 83 L C -2.169 174.620 176.870 -0.135 0.000 1.012 83 L CA -2.194 52.591 54.840 -0.091 0.000 0.820 83 L CB 2.270 44.307 42.059 -0.037 0.000 1.334 83 L HN 0.380 nan 8.230 nan 0.000 0.427 84 P HA 0.074 nan 4.420 nan 0.000 0.274 84 P C -1.210 176.057 177.300 -0.054 0.000 1.246 84 P CA -0.441 62.497 63.100 -0.270 0.000 0.795 84 P CB 1.391 32.762 31.700 -0.549 0.000 1.006 85 C N 1.983 121.315 119.300 0.053 0.000 2.535 85 C HA 0.523 4.984 4.460 0.001 0.000 0.319 85 C C -0.831 174.192 174.990 0.055 0.000 1.171 85 C CA -0.357 58.717 59.018 0.092 0.000 1.394 85 C CB 0.737 28.484 27.740 0.012 0.000 1.990 85 C HN 0.344 nan 8.230 nan 0.000 0.466 86 V N 6.525 126.425 119.914 -0.023 0.000 2.370 86 V HA 0.401 4.522 4.120 0.001 0.000 0.283 86 V C -0.030 175.959 176.094 -0.175 0.000 1.023 86 V CA -0.405 61.742 62.300 -0.256 0.000 0.857 86 V CB 1.551 32.922 31.823 -0.754 0.000 0.985 86 V HN 0.726 nan 8.190 nan 0.000 0.443 87 V N 5.033 124.809 119.914 -0.231 0.000 2.368 87 V HA 0.320 4.441 4.120 0.001 0.000 0.266 87 V C 0.064 175.841 176.094 -0.528 0.000 1.045 87 V CA -0.363 61.744 62.300 -0.322 0.000 0.899 87 V CB 1.203 32.785 31.823 -0.402 0.000 1.006 87 V HN 0.948 nan 8.190 nan 0.000 0.470 88 Q N 4.731 124.263 119.800 -0.448 0.000 2.314 88 Q HA 0.476 4.817 4.340 0.001 0.000 0.259 88 Q C -1.498 174.203 176.000 -0.498 0.000 0.951 88 Q CA -0.245 55.327 55.803 -0.385 0.000 0.909 88 Q CB 1.072 29.700 28.738 -0.185 0.000 1.236 88 Q HN 0.621 nan 8.270 nan 0.000 0.444 89 Y N 2.950 123.266 120.300 0.027 0.000 2.419 89 Y HA 0.558 5.109 4.550 0.001 0.000 0.328 89 Y C 0.016 175.998 175.900 0.136 0.000 1.162 89 Y CA -0.982 57.157 58.100 0.065 0.000 1.174 89 Y CB 1.094 39.602 38.460 0.080 0.000 1.228 89 Y HN 0.478 nan 8.280 nan 0.000 0.473 90 I N 1.144 121.915 120.570 0.336 0.000 2.562 90 I HA 0.536 4.706 4.170 0.001 0.000 0.301 90 I C 0.739 177.107 176.117 0.420 0.000 1.003 90 I CA -1.063 60.467 61.300 0.382 0.000 1.127 90 I CB 1.702 39.882 38.000 0.300 0.000 1.304 90 I HN 0.760 nan 8.210 nan 0.000 0.446 91 G N 2.552 111.674 108.800 0.538 0.000 2.606 91 G HA2 0.094 4.054 3.960 0.001 0.000 0.252 91 G HA3 0.094 4.054 3.960 0.001 0.000 0.252 91 G C -0.826 174.406 174.900 0.552 0.000 1.206 91 G CA -0.147 45.257 45.100 0.507 0.000 0.861 91 G HN 0.538 nan 8.290 nan 0.000 0.561 92 Y N 0.789 121.277 120.300 0.313 0.000 2.810 92 Y HA -0.067 4.484 4.550 0.001 0.000 0.332 92 Y C 1.351 177.452 175.900 0.336 0.000 1.243 92 Y CA 1.408 59.654 58.100 0.242 0.000 1.537 92 Y CB 0.334 38.842 38.460 0.079 0.000 1.265 92 Y HN 0.705 nan 8.280 nan 0.000 0.572 93 N N 1.738 120.313 118.700 -0.207 0.000 2.800 93 N HA -0.167 4.574 4.740 0.001 0.000 0.250 93 N C -0.266 175.136 175.510 -0.180 0.000 1.078 93 N CA 1.106 54.094 53.050 -0.104 0.000 0.804 93 N CB -1.248 37.352 38.487 0.189 0.000 1.135 93 N HN 0.866 nan 8.380 nan 0.000 0.565 94 G N -1.940 106.719 108.800 -0.235 0.000 2.552 94 G HA2 0.807 4.768 3.960 0.001 0.000 0.324 94 G HA3 0.807 4.768 3.960 0.001 0.000 0.324 94 G C 0.314 174.999 174.900 -0.358 0.000 1.217 94 G CA 0.113 44.809 45.100 -0.673 0.000 0.989 94 G HN 0.396 nan 8.290 nan 0.000 0.490 95 G N -1.611 106.979 108.800 -0.350 0.000 2.749 95 G HA2 0.454 4.414 3.960 0.001 0.000 0.300 95 G HA3 0.454 4.414 3.960 0.001 0.000 0.300 95 G C 0.677 175.554 174.900 -0.038 0.000 1.352 95 G CA -0.074 44.919 45.100 -0.180 0.000 0.789 95 G HN 0.757 nan 8.290 nan 0.000 0.509 96 R N -0.602 119.872 120.500 -0.044 0.000 2.237 96 R HA 0.305 4.646 4.340 0.001 0.000 0.219 96 R C 1.512 178.114 176.300 0.503 0.000 1.080 96 R CA 1.247 57.402 56.100 0.092 0.000 0.995 96 R CB -0.622 29.471 30.300 -0.345 0.000 0.875 96 R HN 1.717 nan 8.270 nan 0.000 0.462 97 G N 0.814 109.713 108.800 0.165 0.000 2.596 97 G HA2 -0.348 3.613 3.960 0.001 0.000 0.295 97 G HA3 -0.348 3.613 3.960 0.001 0.000 0.295 97 G C -0.340 174.582 174.900 0.037 0.000 1.240 97 G CA 0.504 45.579 45.100 -0.042 0.000 0.985 97 G HN 0.251 nan 8.290 nan 0.000 0.555 98 F N 1.518 121.550 119.950 0.137 0.000 2.470 98 F HA 0.570 5.097 4.527 0.000 0.000 0.329 98 F C -0.927 174.640 175.800 -0.389 0.000 1.072 98 F CA -1.638 56.272 58.000 -0.149 0.000 0.989 98 F CB 1.575 40.343 39.000 -0.387 0.000 1.193 98 F HN 0.124 nan 8.300 nan 0.000 0.481 99 P HA -0.230 nan 4.420 nan 0.000 0.217 99 P C 1.423 178.686 177.300 -0.061 0.000 1.151 99 P CA 1.917 64.690 63.100 -0.546 0.000 0.849 99 P CB -0.322 31.021 31.700 -0.594 0.000 0.787 100 H N -1.717 117.332 119.070 -0.036 0.000 2.563 100 H HA 0.027 4.584 4.556 0.001 0.000 0.272 100 H C 0.556 175.859 175.328 -0.043 0.000 1.005 100 H CA 0.661 56.698 56.048 -0.018 0.000 1.171 100 H CB -0.695 29.033 29.762 -0.056 0.000 1.351 100 H HN 0.159 nan 8.280 nan 0.000 0.602 101 D N 0.334 120.495 120.400 -0.397 0.000 2.363 101 D HA -0.067 4.574 4.640 0.001 0.000 0.220 101 D C -0.145 175.699 176.300 -0.761 0.000 0.994 101 D CA 0.461 54.083 54.000 -0.630 0.000 0.890 101 D CB -0.122 40.144 40.800 -0.891 0.000 0.906 101 D HN 0.622 nan 8.370 nan 0.000 0.530 102 W N 0.635 121.994 121.300 0.099 0.000 1.433 102 W HA 0.337 4.998 4.660 0.001 0.000 0.307 102 W C 1.058 177.677 176.519 0.166 0.000 0.846 102 W CA -0.390 57.051 57.345 0.159 0.000 2.535 102 W CB -0.288 29.282 29.460 0.182 0.000 1.570 102 W HN -0.209 nan 8.180 nan 0.000 0.544 103 L N 0.143 121.513 121.223 0.245 0.000 2.492 103 L HA -0.027 4.314 4.340 0.001 0.000 0.223 103 L C 2.280 179.240 176.870 0.149 0.000 1.132 103 L CA 0.737 55.685 54.840 0.181 0.000 0.850 103 L CB -0.376 41.748 42.059 0.108 0.000 0.966 103 L HN 0.210 nan 8.230 nan 0.000 0.454 104 F N 0.412 120.373 119.950 0.018 0.000 2.046 104 F HA -0.243 4.285 4.527 0.001 0.000 0.297 104 F C 2.048 177.729 175.800 -0.199 0.000 1.123 104 F CA 1.765 59.664 58.000 -0.168 0.000 1.199 104 F CB -0.351 38.440 39.000 -0.349 0.000 0.972 104 F HN -0.043 nan 8.300 nan 0.000 0.474 105 W N 0.712 122.167 121.300 0.259 0.000 2.355 105 W HA -0.096 4.564 4.660 0.001 0.000 0.309 105 W C -0.388 176.196 176.519 0.108 0.000 1.206 105 W CA 1.075 58.492 57.345 0.121 0.000 1.284 105 W CB -2.086 27.483 29.460 0.181 0.000 1.145 105 W HN 0.067 nan 8.180 nan 0.000 0.502 106 P HA -0.189 nan 4.420 nan 0.000 0.216 106 P C 1.426 178.795 177.300 0.115 0.000 1.153 106 P CA 2.432 65.664 63.100 0.220 0.000 0.858 106 P CB -0.261 31.549 31.700 0.185 0.000 0.789 107 S N -1.216 114.489 115.700 0.009 0.000 2.447 107 S HA -0.038 4.433 4.470 0.001 0.000 0.233 107 S C 1.542 176.083 174.600 -0.099 0.000 1.006 107 S CA 0.990 59.148 58.200 -0.069 0.000 0.957 107 S CB -0.665 62.456 63.200 -0.132 0.000 0.773 107 S HN 0.108 nan 8.310 nan 0.000 0.507 108 M N 0.437 119.969 119.600 -0.113 0.000 2.563 108 M HA 0.237 4.717 4.480 0.001 0.000 0.231 108 M C 1.489 177.960 176.300 0.285 0.000 1.136 108 M CA 0.331 55.642 55.300 0.018 0.000 1.026 108 M CB -1.001 31.522 32.600 -0.127 0.000 1.597 108 M HN 0.461 nan 8.290 nan 0.000 0.495 109 G N 0.579 109.507 108.800 0.214 0.000 2.136 109 G HA2 -0.271 3.689 3.960 0.001 0.000 0.242 109 G HA3 -0.271 3.689 3.960 0.001 0.000 0.242 109 G C -0.512 174.459 174.900 0.118 0.000 0.989 109 G CA -0.213 44.968 45.100 0.135 0.000 0.682 109 G HN 0.448 nan 8.290 nan 0.000 0.522 110 Y N -0.240 120.165 120.300 0.175 0.000 2.360 110 Y HA 0.657 5.207 4.550 0.001 0.000 0.337 110 Y C 1.223 177.212 175.900 0.149 0.000 1.039 110 Y CA -1.384 56.820 58.100 0.173 0.000 1.109 110 Y CB 0.985 39.603 38.460 0.263 0.000 1.201 110 Y HN 0.150 nan 8.280 nan 0.000 0.458 111 I N 2.716 123.416 120.570 0.216 0.000 2.692 111 I HA -0.000 4.170 4.170 0.001 0.000 0.284 111 I C -0.109 176.114 176.117 0.178 0.000 1.159 111 I CA 0.286 61.673 61.300 0.146 0.000 1.423 111 I CB 0.330 38.360 38.000 0.050 0.000 1.380 111 I HN 0.551 nan 8.210 nan 0.000 0.580 112 C N 7.628 127.026 119.300 0.164 0.000 2.346 112 C HA 0.441 4.902 4.460 0.001 0.000 0.326 112 C C -0.476 174.587 174.990 0.121 0.000 1.224 112 C CA -0.714 58.405 59.018 0.168 0.000 1.408 112 C CB 0.106 28.010 27.740 0.273 0.000 2.089 112 C HN 0.620 nan 8.230 nan 0.000 0.456 113 F N 6.606 126.511 119.950 -0.076 0.000 2.361 113 F HA 0.592 5.120 4.527 0.002 0.000 0.364 113 F C -0.184 175.488 175.800 -0.212 0.000 1.120 113 F CA -0.393 57.540 58.000 -0.112 0.000 1.102 113 F CB 1.093 40.010 39.000 -0.138 0.000 1.183 113 F HN 0.397 nan 8.300 nan 0.000 0.476 114 V N 8.061 127.822 119.914 -0.254 0.000 2.364 114 V HA 0.218 4.339 4.120 0.001 0.000 0.272 114 V C 0.284 176.185 176.094 -0.323 0.000 1.036 114 V CA -0.579 61.472 62.300 -0.415 0.000 0.880 114 V CB 1.198 32.549 31.823 -0.787 0.000 0.991 114 V HN 0.785 nan 8.190 nan 0.000 0.460 115 M N 4.197 123.734 119.600 -0.106 0.000 2.108 115 M HA 0.330 4.810 4.480 0.001 0.000 0.354 115 M C -0.132 176.161 176.300 -0.010 0.000 1.229 115 M CA -0.471 54.886 55.300 0.096 0.000 1.081 115 M CB 0.751 33.573 32.600 0.371 0.000 1.606 115 M HN 0.674 nan 8.290 nan 0.000 0.467 116 D N 3.126 123.477 120.400 -0.083 0.000 2.399 116 D HA 0.109 4.750 4.640 0.001 0.000 0.241 116 D C -0.772 175.503 176.300 -0.042 0.000 1.133 116 D CA 0.523 54.452 54.000 -0.118 0.000 0.890 116 D CB 1.002 41.673 40.800 -0.215 0.000 1.201 116 D HN 0.531 nan 8.370 nan 0.000 0.432 117 T N 3.604 118.120 114.554 -0.064 0.000 2.753 117 T HA 0.255 4.606 4.350 0.001 0.000 0.297 117 T C -0.166 174.465 174.700 -0.114 0.000 0.981 117 T CA -0.788 61.278 62.100 -0.056 0.000 0.956 117 T CB 0.348 69.188 68.868 -0.046 0.000 0.936 117 T HN 0.338 nan 8.240 nan 0.000 0.463 118 R N 2.204 122.649 120.500 -0.091 0.000 2.526 118 R HA 0.266 4.607 4.340 0.001 0.000 0.319 118 R C 1.231 177.500 176.300 -0.050 0.000 0.888 118 R CA 0.705 56.759 56.100 -0.077 0.000 1.127 118 R CB -0.807 29.450 30.300 -0.072 0.000 0.888 118 R HN 0.867 nan 8.270 nan 0.000 0.410 119 G N 1.463 110.216 108.800 -0.079 0.000 2.179 119 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 119 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 119 G C 0.358 175.198 174.900 -0.101 0.000 0.977 119 G CA 0.664 45.746 45.100 -0.029 0.000 0.641 119 G HN 0.697 nan 8.290 nan 0.000 0.533 120 Q N -0.909 118.689 119.800 -0.337 0.000 3.050 120 Q HA 0.470 4.810 4.340 0.001 0.000 0.256 120 Q C 1.746 177.608 176.000 -0.229 0.000 1.161 120 Q CA -0.129 55.394 55.803 -0.467 0.000 0.329 120 Q CB -0.328 27.973 28.738 -0.727 0.000 5.721 120 Q HN 1.341 nan 8.270 nan 0.000 0.326 121 G N 0.720 109.363 108.800 -0.261 0.000 2.341 121 G HA2 -0.253 3.708 3.960 0.001 0.000 0.292 121 G HA3 -0.253 3.708 3.960 0.001 0.000 0.292 121 G C 0.148 174.940 174.900 -0.181 0.000 1.021 121 G CA 0.760 45.718 45.100 -0.237 0.000 0.905 121 G HN 0.295 nan 8.290 nan 0.000 0.508 122 S N -1.980 113.636 115.700 -0.141 0.000 2.911 122 S HA 0.400 4.871 4.470 0.001 0.000 0.261 122 S C 1.802 176.386 174.600 -0.027 0.000 1.021 122 S CA 0.666 58.823 58.200 -0.072 0.000 1.222 122 S CB 0.857 64.039 63.200 -0.029 0.000 1.171 122 S HN 0.988 nan 8.310 nan 0.000 0.669 123 G N 1.263 110.047 108.800 -0.027 0.000 2.692 123 G HA2 0.120 4.080 3.960 0.001 0.000 0.209 123 G HA3 0.120 4.080 3.960 0.001 0.000 0.209 123 G C 1.003 176.010 174.900 0.178 0.000 1.166 123 G CA 0.445 45.606 45.100 0.103 0.000 0.844 123 G HN 0.597 nan 8.290 nan 0.000 0.596 124 W N -1.555 119.762 121.300 0.029 0.000 2.413 124 W HA 0.629 5.289 4.660 0.001 0.000 0.288 124 W C -1.162 175.370 176.519 0.022 0.000 0.958 124 W CA -0.228 57.135 57.345 0.029 0.000 1.333 124 W CB 0.474 29.958 29.460 0.040 0.000 1.002 124 W HN 0.039 nan 8.180 nan 0.000 0.562 125 L N 3.223 124.057 121.223 -0.648 0.000 2.543 125 L HA 0.335 4.675 4.340 0.001 0.000 0.265 125 L C 0.085 176.692 176.870 -0.437 0.000 0.945 125 L CA -1.035 53.456 54.840 -0.582 0.000 0.869 125 L CB 1.764 43.227 42.059 -0.992 0.000 1.294 125 L HN 0.088 nan 8.230 nan 0.000 0.405 126 K N 2.542 122.768 120.400 -0.291 0.000 2.380 126 K HA 0.642 4.963 4.320 0.001 0.000 0.267 126 K C -0.039 176.421 176.600 -0.233 0.000 0.990 126 K CA 0.162 56.306 56.287 -0.238 0.000 0.946 126 K CB 0.617 32.982 32.500 -0.225 0.000 0.937 126 K HN 0.671 nan 8.250 nan 0.000 0.491 127 G N 0.431 109.114 108.800 -0.195 0.000 2.680 127 G HA2 0.318 4.279 3.960 0.001 0.000 0.290 127 G HA3 0.318 4.279 3.960 0.001 0.000 0.290 127 G C -0.958 173.846 174.900 -0.161 0.000 1.355 127 G CA -0.713 44.277 45.100 -0.183 0.000 0.903 127 G HN 0.709 nan 8.290 nan 0.000 0.474 128 D N -0.432 119.865 120.400 -0.173 0.000 2.525 128 D HA 0.125 4.766 4.640 0.001 0.000 0.231 128 D C 0.061 176.272 176.300 -0.149 0.000 1.216 128 D CA 0.358 54.266 54.000 -0.155 0.000 0.813 128 D CB 1.261 41.955 40.800 -0.177 0.000 1.108 128 D HN 0.248 nan 8.370 nan 0.000 0.524 129 T N 3.622 118.084 114.554 -0.153 0.000 2.758 129 T HA 0.373 4.723 4.350 0.001 0.000 0.285 129 T C -2.459 172.167 174.700 -0.123 0.000 0.981 129 T CA -1.305 60.715 62.100 -0.135 0.000 0.965 129 T CB 2.539 71.321 68.868 -0.143 0.000 0.927 129 T HN -0.077 nan 8.240 nan 0.000 0.448 130 P HA 0.322 nan 4.420 nan 0.000 0.276 130 P C -0.499 176.689 177.300 -0.187 0.000 1.252 130 P CA -0.485 62.490 63.100 -0.209 0.000 0.802 130 P CB 0.788 32.271 31.700 -0.362 0.000 1.035 131 D N -0.292 119.999 120.400 -0.181 0.000 2.312 131 D HA 0.280 4.921 4.640 0.001 0.000 0.248 131 D C -1.188 174.934 176.300 -0.298 0.000 1.086 131 D CA -0.072 53.873 54.000 -0.092 0.000 0.948 131 D CB 0.250 41.074 40.800 0.039 0.000 1.162 131 D HN 0.196 nan 8.370 nan 0.000 0.446 132 Y N 1.334 121.613 120.300 -0.035 0.000 2.349 132 Y HA 0.315 4.866 4.550 0.001 0.000 0.324 132 Y C -1.875 174.015 175.900 -0.017 0.000 1.005 132 Y CA -1.725 56.360 58.100 -0.025 0.000 1.240 132 Y CB 1.876 40.321 38.460 -0.024 0.000 1.117 132 Y HN 0.193 nan 8.280 nan 0.000 0.463 133 P HA 0.087 nan 4.420 nan 0.000 0.276 133 P C -0.418 176.932 177.300 0.084 0.000 1.252 133 P CA -0.396 62.739 63.100 0.059 0.000 0.802 133 P CB 1.254 32.969 31.700 0.023 0.000 1.035 134 E N 1.156 121.396 120.200 0.067 0.000 1.858 134 E HA 0.161 4.511 4.350 0.001 0.000 0.278 134 E C 1.424 178.054 176.600 0.050 0.000 1.172 134 E CA 0.484 56.928 56.400 0.073 0.000 1.127 134 E CB -1.027 28.719 29.700 0.076 0.000 1.084 134 E HN 0.755 nan 8.360 nan 0.000 0.455 135 G N 4.960 113.789 108.800 0.049 0.000 2.677 135 G HA2 -0.313 3.647 3.960 0.001 0.000 0.321 135 G HA3 -0.313 3.647 3.960 0.001 0.000 0.321 135 G C -1.858 173.056 174.900 0.024 0.000 1.181 135 G CA -0.258 44.863 45.100 0.035 0.000 0.965 135 G HN 0.471 nan 8.290 nan 0.000 0.548 136 P HA 0.529 nan 4.420 nan 0.000 0.276 136 P C -0.395 176.912 177.300 0.011 0.000 1.235 136 P CA -0.401 62.707 63.100 0.014 0.000 0.772 136 P CB 1.520 33.229 31.700 0.016 0.000 0.871 137 V N 4.091 124.007 119.914 0.003 0.000 2.284 137 V HA 0.081 4.202 4.120 0.001 0.000 0.260 137 V C 0.411 176.508 176.094 0.004 0.000 1.084 137 V CA -0.443 61.854 62.300 -0.005 0.000 0.894 137 V CB -0.081 31.728 31.823 -0.023 0.000 1.119 137 V HN 0.524 nan 8.190 nan 0.000 0.484 138 D N 5.780 126.189 120.400 0.015 0.000 2.370 138 D HA 0.103 4.743 4.640 0.001 0.000 0.235 138 D C -2.047 174.285 176.300 0.053 0.000 1.228 138 D CA -0.770 53.249 54.000 0.032 0.000 0.884 138 D CB 0.342 41.163 40.800 0.036 0.000 1.201 138 D HN 0.302 nan 8.370 nan 0.000 0.456 139 P HA -0.021 nan 4.420 nan 0.000 0.261 139 P C -0.702 176.735 177.300 0.230 0.000 1.165 139 P CA 0.590 63.765 63.100 0.126 0.000 0.759 139 P CB 0.158 31.942 31.700 0.139 0.000 0.772 140 Q N 1.712 121.654 119.800 0.236 0.000 2.482 140 Q HA 0.440 4.781 4.340 0.001 0.000 0.286 140 Q C -1.490 174.694 176.000 0.306 0.000 1.007 140 Q CA -1.126 54.877 55.803 0.334 0.000 0.801 140 Q CB 0.878 29.690 28.738 0.123 0.000 1.455 140 Q HN 0.267 nan 8.270 nan 0.000 0.398 141 Y N 1.667 122.153 120.300 0.310 0.000 2.346 141 Y HA 0.327 4.878 4.550 0.001 0.000 0.330 141 Y C -2.161 173.783 175.900 0.073 0.000 1.178 141 Y CA -1.625 56.592 58.100 0.195 0.000 1.331 141 Y CB 0.980 39.592 38.460 0.254 0.000 1.253 141 Y HN 0.524 nan 8.280 nan 0.000 0.529 142 P HA 0.135 nan 4.420 nan 0.000 0.259 142 P C -0.134 177.110 177.300 -0.094 0.000 1.163 142 P CA 1.852 64.767 63.100 -0.308 0.000 0.760 142 P CB -0.004 31.450 31.700 -0.410 0.000 0.762 143 G N 2.067 110.706 108.800 -0.269 0.000 2.362 143 G HA2 -0.121 3.839 3.960 0.001 0.000 0.517 143 G HA3 -0.121 3.839 3.960 0.001 0.000 0.517 143 G C -0.230 174.235 174.900 -0.725 0.000 1.256 143 G CA -0.699 44.184 45.100 -0.362 0.000 1.027 143 G HN 0.271 nan 8.290 nan 0.000 0.491 144 F N 0.073 120.011 119.950 -0.020 0.000 2.694 144 F HA 0.315 4.842 4.527 0.000 0.000 0.292 144 F C 2.826 178.525 175.800 -0.169 0.000 1.121 144 F CA 0.422 58.177 58.000 -0.408 0.000 1.352 144 F CB 0.014 38.536 39.000 -0.796 0.000 1.107 144 F HN 0.195 nan 8.300 nan 0.000 0.597 145 M N 0.048 119.826 119.600 0.296 0.000 2.213 145 M HA -0.076 4.405 4.480 0.001 0.000 0.263 145 M C 1.931 178.379 176.300 0.247 0.000 1.062 145 M CA 1.812 57.340 55.300 0.379 0.000 1.105 145 M CB -1.759 31.056 32.600 0.358 0.000 1.385 145 M HN 0.241 nan 8.290 nan 0.000 0.417 146 T N -3.051 111.548 114.554 0.075 0.000 3.134 146 T HA 0.187 4.538 4.350 0.001 0.000 0.260 146 T C 0.744 175.393 174.700 -0.086 0.000 1.027 146 T CA -0.425 61.603 62.100 -0.119 0.000 0.913 146 T CB 0.034 68.710 68.868 -0.319 0.000 1.046 146 T HN 0.227 nan 8.240 nan 0.000 0.553 147 R N 1.413 121.876 120.500 -0.062 0.000 2.357 147 R HA 0.399 4.739 4.340 0.001 0.000 0.330 147 R C 1.212 177.503 176.300 -0.015 0.000 1.102 147 R CA 1.053 57.096 56.100 -0.096 0.000 0.974 147 R CB -0.819 29.350 30.300 -0.218 0.000 1.002 147 R HN 0.549 nan 8.270 nan 0.000 0.463 148 G N 4.318 113.127 108.800 0.014 0.000 2.143 148 G HA2 -0.278 3.682 3.960 0.001 0.000 0.248 148 G HA3 -0.278 3.682 3.960 0.001 0.000 0.248 148 G C 0.498 175.465 174.900 0.112 0.000 0.991 148 G CA 0.183 45.317 45.100 0.057 0.000 0.689 148 G HN 0.720 nan 8.290 nan 0.000 0.522 149 I N -0.004 120.579 120.570 0.022 0.000 3.083 149 I HA 0.094 4.264 4.170 0.001 0.000 0.273 149 I C 2.099 178.075 176.117 -0.236 0.000 1.297 149 I CA 0.649 61.824 61.300 -0.207 0.000 1.452 149 I CB 0.010 37.747 38.000 -0.437 0.000 1.078 149 I HN 0.357 nan 8.210 nan 0.000 0.484 150 L N -0.010 121.144 121.223 -0.116 0.000 2.599 150 L HA 0.113 4.454 4.340 0.001 0.000 0.230 150 L C -0.144 176.698 176.870 -0.046 0.000 1.141 150 L CA 0.283 55.084 54.840 -0.066 0.000 0.877 150 L CB -0.238 41.812 42.059 -0.015 0.000 1.009 150 L HN 0.198 nan 8.230 nan 0.000 0.447 151 D N -1.121 119.250 120.400 -0.048 0.000 2.871 151 D HA 0.144 4.784 4.640 0.001 0.000 0.209 151 D C -2.182 174.098 176.300 -0.033 0.000 1.292 151 D CA -1.290 52.684 54.000 -0.043 0.000 0.869 151 D CB 2.260 43.054 40.800 -0.011 0.000 1.663 151 D HN -0.332 nan 8.370 nan 0.000 0.557 152 P HA -0.081 nan 4.420 nan 0.000 0.220 152 P C 1.089 178.501 177.300 0.187 0.000 1.148 152 P CA 0.699 63.760 63.100 -0.065 0.000 0.803 152 P CB 0.493 31.658 31.700 -0.892 0.000 0.782 153 R N -0.142 120.435 120.500 0.129 0.000 2.148 153 R HA -0.029 4.312 4.340 0.001 0.000 0.227 153 R C 2.011 178.400 176.300 0.149 0.000 1.103 153 R CA 1.870 58.106 56.100 0.227 0.000 0.983 153 R CB -0.810 29.578 30.300 0.147 0.000 0.874 153 R HN 0.344 nan 8.270 nan 0.000 0.451 154 T N -3.512 111.103 114.554 0.102 0.000 3.069 154 T HA 0.028 4.378 4.350 0.001 0.000 0.252 154 T C 0.225 174.952 174.700 0.044 0.000 1.053 154 T CA -0.330 61.805 62.100 0.059 0.000 0.964 154 T CB -0.076 68.818 68.868 0.044 0.000 1.005 154 T HN 0.010 nan 8.240 nan 0.000 0.532 155 Y N 2.351 122.585 120.300 -0.110 0.000 2.442 155 Y HA 0.249 4.800 4.550 0.001 0.000 0.330 155 Y C 1.293 177.011 175.900 -0.303 0.000 1.129 155 Y CA -2.325 55.631 58.100 -0.241 0.000 1.365 155 Y CB 0.304 38.491 38.460 -0.454 0.000 1.233 155 Y HN 0.202 nan 8.280 nan 0.000 0.529 156 Y N 4.963 124.684 120.300 -0.965 0.000 2.096 156 Y HA -0.387 4.163 4.550 0.001 0.000 0.278 156 Y C 1.150 176.500 175.900 -0.917 0.000 1.192 156 Y CA 2.325 59.898 58.100 -0.878 0.000 1.143 156 Y CB -0.536 37.416 38.460 -0.846 0.000 0.963 156 Y HN 0.739 nan 8.280 nan 0.000 0.505 157 Y N -0.041 119.534 120.300 -1.208 0.000 2.561 157 Y HA -0.003 4.548 4.550 0.001 0.000 0.291 157 Y C 2.628 178.086 175.900 -0.737 0.000 1.141 157 Y CA 1.008 58.475 58.100 -1.055 0.000 1.303 157 Y CB -0.482 37.385 38.460 -0.988 0.000 1.015 157 Y HN 0.103 nan 8.280 nan 0.000 0.547 158 R N 0.723 121.064 120.500 -0.266 0.000 2.091 158 R HA -0.175 4.166 4.340 0.001 0.000 0.238 158 R C 2.056 178.310 176.300 -0.075 0.000 1.136 158 R CA 1.599 57.851 56.100 0.252 0.000 0.959 158 R CB 0.003 30.437 30.300 0.224 0.000 0.856 158 R HN 0.304 nan 8.270 nan 0.000 0.437 159 R N -0.342 119.821 120.500 -0.562 0.000 2.073 159 R HA -0.048 4.292 4.340 0.001 0.000 0.229 159 R C 2.335 178.457 176.300 -0.297 0.000 1.120 159 R CA 1.393 57.063 56.100 -0.717 0.000 0.967 159 R CB -0.341 29.439 30.300 -0.866 0.000 0.862 159 R HN 0.099 nan 8.270 nan 0.000 0.436 160 V N 1.016 120.685 119.914 -0.410 0.000 2.295 160 V HA -0.225 3.896 4.120 0.001 0.000 0.246 160 V C 2.165 178.359 176.094 0.166 0.000 1.049 160 V CA 1.656 63.845 62.300 -0.185 0.000 1.024 160 V CB -0.573 31.099 31.823 -0.253 0.000 0.648 160 V HN 0.119 nan 8.190 nan 0.000 0.447 161 F N 1.060 121.052 119.950 0.069 0.000 2.171 161 F HA -0.124 4.403 4.527 0.001 0.000 0.300 161 F C 2.618 178.458 175.800 0.067 0.000 1.090 161 F CA 1.553 59.574 58.000 0.035 0.000 1.293 161 F CB -1.878 37.169 39.000 0.079 0.000 1.013 161 F HN 0.174 nan 8.300 nan 0.000 0.486 162 T N -0.407 114.382 114.554 0.390 0.000 2.737 162 T HA -0.145 4.205 4.350 0.001 0.000 0.265 162 T C 1.474 176.330 174.700 0.260 0.000 1.038 162 T CA 1.482 63.786 62.100 0.340 0.000 1.144 162 T CB -0.345 68.801 68.868 0.463 0.000 0.866 162 T HN 0.085 nan 8.240 nan 0.000 0.434 163 D N 1.741 122.283 120.400 0.236 0.000 2.133 163 D HA -0.097 4.544 4.640 0.001 0.000 0.195 163 D C 2.284 178.793 176.300 0.348 0.000 0.997 163 D CA 1.422 55.591 54.000 0.281 0.000 0.840 163 D CB -0.498 40.410 40.800 0.180 0.000 0.947 163 D HN 0.442 nan 8.370 nan 0.000 0.452 164 A N 0.354 123.298 122.820 0.206 0.000 1.929 164 A HA -0.076 4.244 4.320 0.001 0.000 0.216 164 A C 2.506 180.132 177.584 0.070 0.000 1.176 164 A CA 0.911 53.016 52.037 0.114 0.000 0.628 164 A CB -0.503 18.337 19.000 -0.266 0.000 0.816 164 A HN 0.155 nan 8.150 nan 0.000 0.444 165 V N 0.257 120.194 119.914 0.039 0.000 2.358 165 V HA -0.187 3.933 4.120 0.001 0.000 0.246 165 V C 2.617 178.719 176.094 0.013 0.000 1.047 165 V CA 1.782 64.087 62.300 0.008 0.000 1.035 165 V CB -0.736 31.098 31.823 0.018 0.000 0.658 165 V HN 0.455 nan 8.190 nan 0.000 0.452 166 R N 0.384 120.935 120.500 0.086 0.000 2.148 166 R HA 0.002 4.343 4.340 0.001 0.000 0.227 166 R C 2.331 178.497 176.300 -0.224 0.000 1.103 166 R CA 1.325 57.469 56.100 0.073 0.000 0.983 166 R CB -0.919 29.555 30.300 0.290 0.000 0.874 166 R HN 0.533 nan 8.270 nan 0.000 0.451 167 A N 0.817 123.430 122.820 -0.345 0.000 1.972 167 A HA -0.091 4.229 4.320 0.001 0.000 0.219 167 A C 2.395 179.428 177.584 -0.919 0.000 1.169 167 A CA 1.312 52.785 52.037 -0.939 0.000 0.635 167 A CB -0.377 18.408 19.000 -0.357 0.000 0.810 167 A HN 0.094 nan 8.150 nan 0.000 0.446 168 V N 0.209 119.855 119.914 -0.446 0.000 2.427 168 V HA -0.194 3.926 4.120 0.001 0.000 0.248 168 V C 2.435 178.345 176.094 -0.307 0.000 1.051 168 V CA 1.933 64.020 62.300 -0.355 0.000 1.048 168 V CB -0.723 31.003 31.823 -0.161 0.000 0.666 168 V HN 0.514 nan 8.190 nan 0.000 0.456 169 E N 0.555 120.613 120.200 -0.236 0.000 2.106 169 E HA -0.146 4.205 4.350 0.001 0.000 0.192 169 E C 2.388 178.905 176.600 -0.139 0.000 0.984 169 E CA 1.434 57.752 56.400 -0.137 0.000 0.806 169 E CB -0.363 29.298 29.700 -0.064 0.000 0.750 169 E HN 0.580 nan 8.360 nan 0.000 0.458 170 A N 1.722 124.379 122.820 -0.272 0.000 1.873 170 A HA -0.072 4.248 4.320 0.001 0.000 0.215 170 A C 2.465 180.068 177.584 0.031 0.000 1.186 170 A CA 1.956 53.910 52.037 -0.139 0.000 0.616 170 A CB -0.639 18.137 19.000 -0.374 0.000 0.823 170 A HN 0.264 nan 8.150 nan 0.000 0.442 171 A N 0.068 122.655 122.820 -0.388 0.000 1.873 171 A HA 0.053 4.374 4.320 0.001 0.000 0.218 171 A C 2.514 180.094 177.584 -0.007 0.000 1.193 171 A CA 2.493 54.426 52.037 -0.172 0.000 0.629 171 A CB -1.189 17.539 19.000 -0.454 0.000 0.826 171 A HN 1.207 nan 8.150 nan 0.000 0.447 172 A N 0.038 122.814 122.820 -0.073 0.000 2.070 172 A HA -0.066 4.255 4.320 0.001 0.000 0.220 172 A C 2.404 179.993 177.584 0.010 0.000 1.159 172 A CA 2.195 54.212 52.037 -0.034 0.000 0.656 172 A CB -0.882 18.085 19.000 -0.056 0.000 0.800 172 A HN 1.114 nan 8.150 nan 0.000 0.453 173 S N -1.491 114.247 115.700 0.065 0.000 2.481 173 S HA 0.027 4.498 4.470 0.001 0.000 0.231 173 S C 0.497 175.128 174.600 0.051 0.000 0.996 173 S CA -0.107 58.149 58.200 0.092 0.000 0.942 173 S CB -0.552 62.761 63.200 0.190 0.000 0.768 173 S HN 0.347 nan 8.310 nan 0.000 0.520 174 F N 3.790 123.632 119.950 -0.179 0.000 2.504 174 F HA 0.377 4.904 4.527 0.001 0.000 0.369 174 F C -1.780 173.866 175.800 -0.257 0.000 1.082 174 F CA -2.349 55.393 58.000 -0.430 0.000 1.216 174 F CB 1.021 39.609 39.000 -0.687 0.000 1.108 174 F HN -0.010 nan 8.300 nan 0.000 0.554 175 P HA -0.207 nan 4.420 nan 0.000 0.218 175 P C 1.000 178.095 177.300 -0.341 0.000 1.149 175 P CA 1.271 64.079 63.100 -0.486 0.000 0.817 175 P CB 0.042 31.430 31.700 -0.520 0.000 0.785 176 Q N -0.407 119.166 119.800 -0.378 0.000 2.425 176 Q HA 0.054 4.395 4.340 0.001 0.000 0.204 176 Q C -0.023 175.987 176.000 0.018 0.000 0.933 176 Q CA 0.118 55.861 55.803 -0.099 0.000 0.939 176 Q CB 0.093 28.843 28.738 0.019 0.000 1.044 176 Q HN -0.024 nan 8.270 nan 0.000 0.513 177 V N 2.741 122.691 119.914 0.060 0.000 2.479 177 V HA -0.018 4.103 4.120 0.001 0.000 0.281 177 V C -0.074 175.995 176.094 -0.042 0.000 1.031 177 V CA -0.172 62.148 62.300 0.033 0.000 1.038 177 V CB 0.974 32.831 31.823 0.056 0.000 0.981 177 V HN 0.237 nan 8.190 nan 0.000 0.478 178 D N 4.440 124.795 120.400 -0.075 0.000 2.338 178 D HA 0.088 4.728 4.640 0.001 0.000 0.255 178 D C 1.073 177.300 176.300 -0.121 0.000 1.237 178 D CA 0.191 54.124 54.000 -0.111 0.000 0.883 178 D CB 1.172 41.878 40.800 -0.157 0.000 1.087 178 D HN 0.591 nan 8.370 nan 0.000 0.485 179 Q N 2.288 122.031 119.800 -0.095 0.000 2.369 179 Q HA -0.085 4.256 4.340 0.001 0.000 0.206 179 Q C 0.713 176.658 176.000 -0.092 0.000 0.963 179 Q CA 0.645 56.398 55.803 -0.082 0.000 0.894 179 Q CB 0.440 29.143 28.738 -0.059 0.000 0.965 179 Q HN 0.520 nan 8.270 nan 0.000 0.475 180 E N 0.455 120.583 120.200 -0.121 0.000 2.481 180 E HA -0.002 4.349 4.350 0.001 0.000 0.195 180 E C 0.354 176.799 176.600 -0.259 0.000 1.047 180 E CA 0.458 56.783 56.400 -0.126 0.000 0.867 180 E CB 0.303 29.941 29.700 -0.105 0.000 0.858 180 E HN 0.208 nan 8.360 nan 0.000 0.513 181 R N 0.460 120.732 120.500 -0.380 0.000 2.795 181 R HA 0.376 4.717 4.340 0.001 0.000 0.320 181 R C -0.330 175.782 176.300 -0.313 0.000 1.223 181 R CA -0.151 55.503 56.100 -0.744 0.000 1.305 181 R CB 0.488 30.173 30.300 -1.025 0.000 1.318 181 R HN -0.038 nan 8.270 nan 0.000 0.636 182 I N 1.516 122.019 120.570 -0.110 0.000 2.315 182 I HA 0.231 4.401 4.170 0.001 0.000 0.291 182 I C 0.038 176.194 176.117 0.064 0.000 1.006 182 I CA -0.833 60.450 61.300 -0.029 0.000 1.265 182 I CB 1.661 39.630 38.000 -0.053 0.000 1.387 182 I HN -0.151 nan 8.210 nan 0.000 0.475 183 V N 7.153 127.097 119.914 0.049 0.000 2.483 183 V HA 0.461 4.582 4.120 0.001 0.000 0.295 183 V C 0.104 176.156 176.094 -0.069 0.000 1.035 183 V CA -0.729 61.589 62.300 0.031 0.000 0.896 183 V CB 1.694 33.498 31.823 -0.030 0.000 0.986 183 V HN 0.540 nan 8.190 nan 0.000 0.447 184 I N 1.639 122.189 120.570 -0.033 0.000 2.412 184 I HA 0.973 5.144 4.170 0.001 0.000 0.296 184 I C -0.091 176.003 176.117 -0.038 0.000 0.987 184 I CA -0.576 60.711 61.300 -0.021 0.000 1.180 184 I CB 1.708 39.777 38.000 0.115 0.000 1.340 184 I HN 0.642 nan 8.210 nan 0.000 0.455 185 A N 4.064 126.853 122.820 -0.052 0.000 2.455 185 A HA 0.981 5.301 4.320 0.001 0.000 0.300 185 A C -0.406 177.230 177.584 0.086 0.000 1.040 185 A CA -0.268 51.749 52.037 -0.034 0.000 0.697 185 A CB 1.681 20.609 19.000 -0.119 0.000 1.265 185 A HN 1.267 nan 8.150 nan 0.000 0.407 186 G N -0.280 108.580 108.800 0.099 0.000 2.579 186 G HA2 0.682 4.642 3.960 0.001 0.000 0.292 186 G HA3 0.682 4.642 3.960 0.001 0.000 0.292 186 G C -0.411 174.550 174.900 0.102 0.000 1.484 186 G CA 0.299 45.497 45.100 0.163 0.000 0.813 186 G HN 1.452 nan 8.290 nan 0.000 0.515 190 G N 0.595 109.596 108.800 0.334 0.000 2.442 190 G HA2 -0.182 3.778 3.960 0.001 0.000 0.219 190 G HA3 -0.182 3.778 3.960 0.001 0.000 0.219 190 G C 1.110 176.133 174.900 0.206 0.000 1.141 190 G CA 1.160 46.442 45.100 0.303 0.000 0.763 190 G HN 0.458 nan 8.290 nan 0.000 0.554 191 G N 0.735 109.633 108.800 0.164 0.000 2.402 191 G HA2 0.077 4.037 3.960 0.001 0.000 0.216 191 G HA3 0.077 4.037 3.960 0.001 0.000 0.216 191 G C 1.759 176.679 174.900 0.033 0.000 1.162 191 G CA 1.314 46.454 45.100 0.066 0.000 0.777 191 G HN 0.560 nan 8.290 nan 0.000 0.539 192 G N 0.993 109.858 108.800 0.107 0.000 2.402 192 G HA2 -0.128 3.833 3.960 0.001 0.000 0.216 192 G HA3 -0.128 3.833 3.960 0.001 0.000 0.216 192 G C 1.773 176.597 174.900 -0.126 0.000 1.162 192 G CA 0.775 45.909 45.100 0.057 0.000 0.777 192 G HN 0.437 nan 8.290 nan 0.000 0.539 193 I N 1.487 122.009 120.570 -0.080 0.000 2.127 193 I HA -0.204 3.966 4.170 0.001 0.000 0.241 193 I C 3.306 179.070 176.117 -0.588 0.000 1.075 193 I CA 1.132 62.214 61.300 -0.363 0.000 1.334 193 I CB -0.267 37.586 38.000 -0.244 0.000 1.040 193 I HN 0.234 nan 8.210 nan 0.000 0.405 194 A N 0.486 123.107 122.820 -0.331 0.000 1.940 194 A HA -0.208 4.113 4.320 0.001 0.000 0.219 194 A C 2.237 179.686 177.584 -0.225 0.000 1.176 194 A CA 1.490 53.417 52.037 -0.185 0.000 0.631 194 A CB -0.749 18.281 19.000 0.050 0.000 0.814 194 A HN 0.356 nan 8.150 nan 0.000 0.446 195 L N -0.331 120.757 121.223 -0.225 0.000 2.046 195 L HA -0.063 4.278 4.340 0.001 0.000 0.208 195 L C 2.790 179.465 176.870 -0.326 0.000 1.077 195 L CA 1.998 56.756 54.840 -0.138 0.000 0.747 195 L CB -1.009 41.042 42.059 -0.014 0.000 0.896 195 L HN 0.374 nan 8.230 nan 0.000 0.432 196 A N -1.278 121.065 122.820 -0.795 0.000 1.908 196 A HA -0.169 4.151 4.320 0.001 0.000 0.218 196 A C 2.253 179.257 177.584 -0.967 0.000 1.181 196 A CA 2.069 53.156 52.037 -1.583 0.000 0.627 196 A CB -1.038 16.491 19.000 -2.451 0.000 0.818 196 A HN 0.283 nan 8.150 nan 0.000 0.445 197 V N 1.093 120.613 119.914 -0.657 0.000 2.407 197 V HA -0.233 3.887 4.120 0.001 0.000 0.248 197 V C 2.910 178.890 176.094 -0.191 0.000 1.055 197 V CA 2.200 64.279 62.300 -0.367 0.000 1.049 197 V CB -1.081 30.580 31.823 -0.269 0.000 0.662 197 V HN 0.824 nan 8.190 nan 0.000 0.455 198 S N 1.106 116.727 115.700 -0.132 0.000 2.419 198 S HA -0.129 4.341 4.470 0.001 0.000 0.235 198 S C 1.889 176.496 174.600 0.011 0.000 1.019 198 S CA 1.437 59.641 58.200 0.007 0.000 0.982 198 S CB -0.320 62.962 63.200 0.137 0.000 0.789 198 S HN 0.599 nan 8.310 nan 0.000 0.490 199 A N 0.839 123.639 122.820 -0.035 0.000 2.014 199 A HA 0.513 4.834 4.320 0.001 0.000 0.210 199 A C 2.103 179.691 177.584 0.007 0.000 1.188 199 A CA 0.332 52.388 52.037 0.032 0.000 0.731 199 A CB -0.269 18.853 19.000 0.202 0.000 0.858 199 A HN 0.502 nan 8.150 nan 0.000 0.464 200 L N -0.887 120.281 121.223 -0.091 0.000 2.463 200 L HA 0.152 4.492 4.340 0.001 0.000 0.219 200 L C 1.241 178.092 176.870 -0.031 0.000 1.088 200 L CA 0.171 54.972 54.840 -0.064 0.000 0.849 200 L CB 0.155 42.108 42.059 -0.178 0.000 1.012 200 L HN 0.296 nan 8.230 nan 0.000 0.468 201 S N -0.225 115.446 115.700 -0.048 0.000 2.586 201 S HA 0.197 4.668 4.470 0.001 0.000 0.274 201 S C 0.924 175.522 174.600 -0.004 0.000 1.281 201 S CA -0.534 57.651 58.200 -0.025 0.000 1.035 201 S CB 0.875 64.054 63.200 -0.035 0.000 0.962 201 S HN 0.038 nan 8.310 nan 0.000 0.512 202 K N 2.701 123.102 120.400 0.002 0.000 2.353 202 K HA 0.234 4.555 4.320 0.001 0.000 0.195 202 K C 1.012 177.615 176.600 0.004 0.000 1.031 202 K CA 0.193 56.485 56.287 0.008 0.000 1.079 202 K CB 0.174 32.681 32.500 0.011 0.000 0.857 202 K HN 0.467 nan 8.250 nan 0.000 0.535 203 K N 0.607 121.003 120.400 -0.007 0.000 2.334 203 K HA 0.191 4.512 4.320 0.001 0.000 0.195 203 K C 0.641 177.237 176.600 -0.007 0.000 1.045 203 K CA 0.033 56.311 56.287 -0.015 0.000 1.004 203 K CB 0.540 33.017 32.500 -0.037 0.000 0.837 203 K HN -0.024 nan 8.250 nan 0.000 0.510 204 A N 1.990 124.812 122.820 0.003 0.000 2.440 204 A HA 0.125 4.445 4.320 0.001 0.000 0.251 204 A C 0.851 178.473 177.584 0.064 0.000 1.089 204 A CA 0.165 52.218 52.037 0.026 0.000 0.779 204 A CB 0.426 19.442 19.000 0.026 0.000 1.022 204 A HN -0.004 nan 8.150 nan 0.000 0.492 205 K N 0.550 121.014 120.400 0.106 0.000 2.399 205 K HA 0.383 4.704 4.320 0.001 0.000 0.196 205 K C 0.314 177.040 176.600 0.210 0.000 1.103 205 K CA 1.114 57.504 56.287 0.170 0.000 0.986 205 K CB 0.757 33.392 32.500 0.225 0.000 0.952 205 K HN 0.827 nan 8.250 nan 0.000 0.541 206 A N 1.141 124.080 122.820 0.199 0.000 2.572 206 A HA 0.624 4.945 4.320 0.001 0.000 0.295 206 A C -1.867 175.786 177.584 0.115 0.000 1.072 206 A CA -0.720 51.417 52.037 0.167 0.000 0.691 206 A CB 1.445 20.533 19.000 0.147 0.000 1.291 206 A HN 0.082 nan 8.150 nan 0.000 0.404 207 L N 1.574 122.851 121.223 0.090 0.000 2.341 207 L HA 0.769 5.110 4.340 0.001 0.000 0.278 207 L C -1.463 175.331 176.870 -0.126 0.000 1.005 207 L CA -0.362 54.461 54.840 -0.028 0.000 0.818 207 L CB 1.271 43.286 42.059 -0.073 0.000 1.259 207 L HN 0.585 nan 8.230 nan 0.000 0.418 208 L N 5.546 126.676 121.223 -0.155 0.000 2.298 208 L HA 0.495 4.835 4.340 0.001 0.000 0.284 208 L C -0.865 175.846 176.870 -0.264 0.000 1.013 208 L CA -0.457 54.256 54.840 -0.211 0.000 0.824 208 L CB 1.604 43.605 42.059 -0.096 0.000 1.221 208 L HN 0.681 nan 8.230 nan 0.000 0.418 209 C N 3.080 122.108 119.300 -0.452 0.000 2.437 209 C HA 0.442 4.903 4.460 0.001 0.000 0.307 209 C C -0.652 174.128 174.990 -0.351 0.000 1.093 209 C CA -0.611 58.098 59.018 -0.515 0.000 1.463 209 C CB 0.086 27.152 27.740 -1.122 0.000 1.926 209 C HN 0.683 nan 8.230 nan 0.000 0.420 210 D N 3.382 123.693 120.400 -0.148 0.000 2.168 210 D HA 0.323 4.964 4.640 0.001 0.000 0.246 210 D C 0.777 177.067 176.300 -0.017 0.000 1.050 210 D CA 0.219 54.176 54.000 -0.072 0.000 0.857 210 D CB 1.968 42.730 40.800 -0.063 0.000 1.169 210 D HN 1.005 nan 8.370 nan 0.000 0.453 211 V N -0.169 119.753 119.914 0.013 0.000 5.404 211 V HA -0.167 3.954 4.120 0.001 0.000 0.249 211 V C -2.337 173.870 176.094 0.188 0.000 0.682 211 V CA -0.652 61.692 62.300 0.073 0.000 0.608 211 V CB -2.112 29.660 31.823 -0.085 0.000 0.311 211 V HN 0.493 nan 8.190 nan 0.000 0.680 212 P HA 0.304 nan 4.420 nan 0.000 0.268 212 P C -0.352 177.160 177.300 0.352 0.000 1.204 212 P CA 0.092 63.333 63.100 0.235 0.000 0.768 212 P CB 1.014 32.824 31.700 0.183 0.000 0.842 213 F N 4.608 124.659 119.950 0.168 0.000 2.411 213 F HA 0.381 4.909 4.527 0.001 0.000 0.324 213 F C 0.961 176.833 175.800 0.120 0.000 1.086 213 F CA -0.871 57.209 58.000 0.134 0.000 1.028 213 F CB 0.474 39.510 39.000 0.061 0.000 1.284 213 F HN 0.259 nan 8.300 nan 0.000 0.501 214 L N 1.684 122.502 121.223 -0.674 0.000 3.754 214 L HA -0.266 4.075 4.340 0.001 0.000 0.410 214 L C -1.190 175.390 176.870 -0.484 0.000 1.230 214 L CA -0.236 54.269 54.840 -0.559 0.000 0.901 214 L CB -2.516 39.462 42.059 -0.135 0.000 1.982 214 L HN 0.531 nan 8.230 nan 0.000 0.822 215 C N -0.527 118.530 119.300 -0.405 0.000 2.547 215 C HA 0.591 5.051 4.460 0.001 0.000 0.313 215 C C 1.102 175.982 174.990 -0.183 0.000 1.191 215 C CA -0.530 58.381 59.018 -0.179 0.000 1.474 215 C CB 1.218 29.009 27.740 0.085 0.000 2.081 215 C HN 0.554 nan 8.230 nan 0.000 0.476 216 H N 1.475 120.433 119.070 -0.187 0.000 2.604 216 H HA -0.166 4.390 4.556 0.001 0.000 0.321 216 H C 0.412 175.714 175.328 -0.044 0.000 1.132 216 H CA 0.235 56.258 56.048 -0.042 0.000 1.129 216 H CB -1.303 28.487 29.762 0.046 0.000 1.526 216 H HN 0.745 nan 8.280 nan 0.000 0.415 217 F N 0.545 120.638 119.950 0.238 0.000 2.115 217 F HA -0.257 4.271 4.527 0.001 0.000 0.300 217 F C 2.714 178.611 175.800 0.163 0.000 1.092 217 F CA 2.099 60.201 58.000 0.170 0.000 1.245 217 F CB -0.381 38.827 39.000 0.347 0.000 0.995 217 F HN 0.297 nan 8.300 nan 0.000 0.481 218 R N 0.615 121.329 120.500 0.357 0.000 2.081 218 R HA -0.150 4.191 4.340 0.001 0.000 0.235 218 R C 2.264 178.504 176.300 -0.099 0.000 1.131 218 R CA 1.526 57.612 56.100 -0.023 0.000 0.960 218 R CB -0.339 29.807 30.300 -0.256 0.000 0.856 218 R HN 0.151 nan 8.270 nan 0.000 0.436 219 R N 0.029 120.363 120.500 -0.275 0.000 2.062 219 R HA 0.102 4.442 4.340 0.001 0.000 0.229 219 R C 2.029 178.176 176.300 -0.254 0.000 1.128 219 R CA 1.664 57.527 56.100 -0.395 0.000 0.960 219 R CB -0.750 28.967 30.300 -0.972 0.000 0.855 219 R HN 0.268 nan 8.270 nan 0.000 0.432 220 A N 0.048 122.676 122.820 -0.319 0.000 1.892 220 A HA -0.162 4.158 4.320 0.001 0.000 0.218 220 A C 2.309 179.759 177.584 -0.223 0.000 1.188 220 A CA 2.030 53.803 52.037 -0.439 0.000 0.631 220 A CB -0.887 17.337 19.000 -1.293 0.000 0.822 220 A HN 0.235 nan 8.150 nan 0.000 0.447 221 V N 0.643 120.503 119.914 -0.089 0.000 2.871 221 V HA -0.202 3.919 4.120 0.001 0.000 0.256 221 V C 2.653 178.780 176.094 0.055 0.000 1.082 221 V CA 1.963 64.300 62.300 0.062 0.000 1.105 221 V CB -0.501 31.454 31.823 0.220 0.000 0.713 221 V HN 0.905 nan 8.190 nan 0.000 0.473 222 Q N -0.844 118.966 119.800 0.016 0.000 2.389 222 Q HA -0.016 4.325 4.340 0.001 0.000 0.204 222 Q C 2.047 178.056 176.000 0.016 0.000 0.944 222 Q CA 1.161 56.971 55.803 0.012 0.000 0.908 222 Q CB 0.161 28.892 28.738 -0.012 0.000 1.002 222 Q HN 0.570 nan 8.270 nan 0.000 0.493 223 L N 1.008 122.241 121.223 0.016 0.000 2.221 223 L HA 0.168 4.509 4.340 0.001 0.000 0.202 223 L C 0.766 177.687 176.870 0.085 0.000 1.074 223 L CA 0.391 55.273 54.840 0.071 0.000 0.795 223 L CB 1.070 43.186 42.059 0.096 0.000 0.960 223 L HN 0.227 nan 8.230 nan 0.000 0.458 224 V N -3.248 116.703 119.914 0.061 0.000 2.864 224 V HA 0.407 4.527 4.120 0.001 0.000 0.314 224 V C -0.485 175.633 176.094 0.040 0.000 1.073 224 V CA -0.619 61.701 62.300 0.033 0.000 0.956 224 V CB 1.722 33.581 31.823 0.059 0.000 1.023 224 V HN 0.297 nan 8.190 nan 0.000 0.435 225 D N 0.536 120.945 120.400 0.016 0.000 2.462 225 D HA 0.115 4.755 4.640 0.001 0.000 0.221 225 D C 0.712 177.032 176.300 0.033 0.000 1.173 225 D CA 0.498 54.510 54.000 0.020 0.000 0.831 225 D CB -0.037 40.772 40.800 0.015 0.000 1.001 225 D HN 0.849 nan 8.370 nan 0.000 0.499 226 T N -2.285 112.297 114.554 0.046 0.000 2.882 226 T HA 0.188 4.538 4.350 0.001 0.000 0.287 226 T C 0.392 175.135 174.700 0.071 0.000 1.014 226 T CA -0.516 61.631 62.100 0.077 0.000 1.049 226 T CB 1.093 69.982 68.868 0.035 0.000 1.001 226 T HN 0.097 nan 8.240 nan 0.000 0.525 227 H N 1.832 120.905 119.070 0.004 0.000 2.551 227 H HA 0.204 4.761 4.556 0.001 0.000 0.358 227 H C -1.456 173.757 175.328 -0.191 0.000 1.151 227 H CA -1.714 54.314 56.048 -0.034 0.000 1.374 227 H CB 1.355 31.117 29.762 -0.001 0.000 1.473 227 H HN 0.549 nan 8.280 nan 0.000 0.574 228 P HA -0.025 nan 4.420 nan 0.000 0.240 228 P C 0.785 178.089 177.300 0.007 0.000 1.190 228 P CA 0.517 63.487 63.100 -0.217 0.000 0.781 228 P CB 0.123 31.322 31.700 -0.835 0.000 0.931 229 Y N 1.238 121.656 120.300 0.196 0.000 2.256 229 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 229 Y C 2.589 178.499 175.900 0.017 0.000 1.155 229 Y CA 1.011 59.235 58.100 0.207 0.000 1.203 229 Y CB -1.595 37.008 38.460 0.239 0.000 0.980 229 Y HN -0.035 nan 8.280 nan 0.000 0.530 230 A N -0.022 122.782 122.820 -0.027 0.000 2.076 230 A HA -0.215 4.105 4.320 0.001 0.000 0.220 230 A C 2.072 179.458 177.584 -0.330 0.000 1.160 230 A CA 1.609 53.503 52.037 -0.238 0.000 0.653 230 A CB -0.579 18.151 19.000 -0.451 0.000 0.801 230 A HN 0.561 nan 8.150 nan 0.000 0.455 231 E N -0.284 119.769 120.200 -0.245 0.000 2.110 231 E HA -0.166 4.185 4.350 0.001 0.000 0.193 231 E C 1.754 178.297 176.600 -0.096 0.000 0.988 231 E CA 1.292 57.608 56.400 -0.140 0.000 0.804 231 E CB -0.277 29.536 29.700 0.188 0.000 0.745 231 E HN 0.752 nan 8.360 nan 0.000 0.458 232 I N 0.909 121.484 120.570 0.009 0.000 2.202 232 I HA -0.235 3.936 4.170 0.001 0.000 0.242 232 I C 2.405 178.539 176.117 0.029 0.000 1.091 232 I CA 1.176 62.482 61.300 0.010 0.000 1.368 232 I CB -0.465 37.554 38.000 0.032 0.000 1.058 232 I HN 0.086 nan 8.210 nan 0.000 0.410 233 T N 0.833 115.395 114.554 0.014 0.000 2.684 233 T HA -0.170 4.181 4.350 0.001 0.000 0.267 233 T C 1.720 176.399 174.700 -0.036 0.000 1.036 233 T CA 1.647 63.756 62.100 0.016 0.000 1.148 233 T CB -0.424 68.448 68.868 0.006 0.000 0.863 233 T HN 0.273 nan 8.240 nan 0.000 0.436 234 N N 0.744 119.332 118.700 -0.186 0.000 2.120 234 N HA -0.026 4.715 4.740 0.001 0.000 0.188 234 N C 1.497 176.932 175.510 -0.124 0.000 1.024 234 N CA 0.789 53.660 53.050 -0.300 0.000 0.852 234 N CB -0.681 37.273 38.487 -0.888 0.000 1.003 234 N HN 0.378 nan 8.380 nan 0.000 0.424 235 F N 1.560 121.411 119.950 -0.166 0.000 2.095 235 F HA -0.094 4.433 4.527 0.001 0.000 0.298 235 F C 2.036 177.894 175.800 0.095 0.000 1.104 235 F CA 1.176 59.219 58.000 0.071 0.000 1.232 235 F CB -0.259 38.786 39.000 0.075 0.000 0.987 235 F HN -0.043 nan 8.300 nan 0.000 0.475 236 L N 0.025 121.397 121.223 0.248 0.000 2.141 236 L HA -0.222 4.119 4.340 0.001 0.000 0.209 236 L C 2.379 179.277 176.870 0.047 0.000 1.094 236 L CA 1.337 56.270 54.840 0.155 0.000 0.763 236 L CB -0.654 41.495 42.059 0.150 0.000 0.908 236 L HN 0.066 nan 8.230 nan 0.000 0.437 237 K N -0.692 119.714 120.400 0.010 0.000 2.152 237 K HA -0.149 4.171 4.320 0.001 0.000 0.206 237 K C 1.979 178.535 176.600 -0.073 0.000 1.048 237 K CA 1.827 58.100 56.287 -0.022 0.000 0.933 237 K CB -0.177 32.306 32.500 -0.028 0.000 0.721 237 K HN 0.346 nan 8.250 nan 0.000 0.447 238 T N -0.435 114.029 114.554 -0.150 0.000 2.925 238 T HA -0.006 4.344 4.350 0.001 0.000 0.245 238 T C 0.641 175.108 174.700 -0.389 0.000 1.025 238 T CA 0.569 62.491 62.100 -0.296 0.000 1.149 238 T CB -0.019 68.590 68.868 -0.432 0.000 0.866 238 T HN 0.193 nan 8.240 nan 0.000 0.437 239 H N 2.361 121.262 119.070 -0.282 0.000 2.855 239 H HA 0.317 4.874 4.556 0.001 0.000 0.238 239 H C 1.009 176.279 175.328 -0.097 0.000 1.847 239 H CA -0.061 55.836 56.048 -0.252 0.000 1.368 239 H CB 0.094 29.556 29.762 -0.500 0.000 1.758 239 H HN 0.255 nan 8.280 nan 0.000 0.546 240 R N 0.562 121.063 120.500 0.002 0.000 2.189 240 R HA -0.084 4.257 4.340 0.001 0.000 0.223 240 R C 1.114 177.445 176.300 0.051 0.000 1.092 240 R CA 1.105 57.222 56.100 0.028 0.000 0.989 240 R CB 0.225 30.527 30.300 0.003 0.000 0.876 240 R HN 0.497 nan 8.270 nan 0.000 0.457 241 D N 0.024 120.457 120.400 0.055 0.000 2.349 241 D HA -0.085 4.556 4.640 0.001 0.000 0.224 241 D C 0.851 177.198 176.300 0.078 0.000 1.029 241 D CA 0.550 54.586 54.000 0.059 0.000 0.879 241 D CB 0.179 41.009 40.800 0.050 0.000 0.906 241 D HN -0.034 nan 8.370 nan 0.000 0.528 242 K N 0.464 120.928 120.400 0.106 0.000 2.387 242 K HA 0.091 4.412 4.320 0.001 0.000 0.203 242 K C 1.447 178.123 176.600 0.126 0.000 1.030 242 K CA -0.140 56.220 56.287 0.121 0.000 1.099 242 K CB 0.879 33.476 32.500 0.162 0.000 0.863 242 K HN 0.315 nan 8.250 nan 0.000 0.529 243 E N 1.890 122.172 120.200 0.136 0.000 2.058 243 E HA -0.242 4.109 4.350 0.001 0.000 0.194 243 E C 1.663 178.399 176.600 0.228 0.000 0.997 243 E CA 1.443 57.956 56.400 0.187 0.000 0.801 243 E CB 0.214 30.037 29.700 0.206 0.000 0.746 243 E HN 0.363 nan 8.360 nan 0.000 0.450 244 E N 0.234 120.533 120.200 0.165 0.000 2.051 244 E HA -0.194 4.157 4.350 0.001 0.000 0.192 244 E C 2.233 178.920 176.600 0.145 0.000 0.991 244 E CA 1.238 57.728 56.400 0.151 0.000 0.799 244 E CB -0.128 29.623 29.700 0.084 0.000 0.748 244 E HN 0.339 nan 8.360 nan 0.000 0.449 245 I N 0.317 120.945 120.570 0.097 0.000 2.208 245 I HA -0.278 3.892 4.170 0.001 0.000 0.245 245 I C 2.389 178.511 176.117 0.008 0.000 1.097 245 I CA 0.750 62.087 61.300 0.061 0.000 1.363 245 I CB -0.124 37.901 38.000 0.042 0.000 1.051 245 I HN 0.090 nan 8.210 nan 0.000 0.413 246 V N 0.306 120.188 119.914 -0.053 0.000 2.295 246 V HA -0.289 3.832 4.120 0.001 0.000 0.246 246 V C 2.158 178.070 176.094 -0.303 0.000 1.049 246 V CA 2.020 64.161 62.300 -0.266 0.000 1.024 246 V CB -0.563 31.023 31.823 -0.396 0.000 0.648 246 V HN 0.253 nan 8.190 nan 0.000 0.447 247 F N -0.048 119.915 119.950 0.022 0.000 2.325 247 F HA -0.001 4.527 4.527 0.001 0.000 0.299 247 F C 2.455 178.376 175.800 0.202 0.000 1.090 247 F CA 1.371 59.422 58.000 0.086 0.000 1.392 247 F CB -0.489 38.575 39.000 0.107 0.000 1.053 247 F HN -0.002 nan 8.300 nan 0.000 0.521 248 R N 0.076 120.785 120.500 0.348 0.000 2.070 248 R HA -0.146 4.194 4.340 0.001 0.000 0.233 248 R C 2.045 178.479 176.300 0.223 0.000 1.137 248 R CA 2.117 58.415 56.100 0.330 0.000 0.945 248 R CB -0.657 29.800 30.300 0.261 0.000 0.845 248 R HN 0.145 nan 8.270 nan 0.000 0.430 249 T N 1.804 116.427 114.554 0.115 0.000 2.652 249 T HA -0.153 4.198 4.350 0.001 0.000 0.267 249 T C 1.801 176.593 174.700 0.153 0.000 1.039 249 T CA 1.600 63.741 62.100 0.069 0.000 1.153 249 T CB -0.206 68.547 68.868 -0.191 0.000 0.863 249 T HN 0.200 nan 8.240 nan 0.000 0.428 250 L N 1.590 122.785 121.223 -0.048 0.000 2.191 250 L HA -0.122 4.219 4.340 0.001 0.000 0.212 250 L C 2.875 179.913 176.870 0.280 0.000 1.103 250 L CA 1.299 56.086 54.840 -0.089 0.000 0.769 250 L CB -0.721 41.022 42.059 -0.525 0.000 0.908 250 L HN 0.420 nan 8.230 nan 0.000 0.438 251 S N -0.772 115.040 115.700 0.188 0.000 2.400 251 S HA -0.235 4.235 4.470 0.001 0.000 0.232 251 S C 1.802 176.402 174.600 -0.001 0.000 1.025 251 S CA 1.004 59.202 58.200 -0.003 0.000 0.993 251 S CB -0.695 62.211 63.200 -0.489 0.000 0.808 251 S HN 0.463 nan 8.310 nan 0.000 0.478 252 Y N 0.390 120.654 120.300 -0.060 0.000 2.571 252 Y HA 0.246 4.796 4.550 0.001 0.000 0.294 252 Y C 0.945 176.699 175.900 -0.243 0.000 1.141 252 Y CA 0.381 58.281 58.100 -0.334 0.000 1.308 252 Y CB -0.217 37.621 38.460 -1.037 0.000 1.002 252 Y HN 0.343 nan 8.280 nan 0.000 0.551 253 F N -1.742 118.654 119.950 0.743 0.000 2.729 253 F HA 0.187 4.714 4.527 0.001 0.000 0.315 253 F C 0.268 176.653 175.800 0.975 0.000 1.102 253 F CA -0.830 57.793 58.000 1.037 0.000 1.204 253 F CB 0.349 39.836 39.000 0.813 0.000 1.052 253 F HN -0.234 nan 8.300 nan 0.000 0.551 254 D N 0.949 121.817 120.400 0.781 0.000 2.339 254 D HA 0.127 4.768 4.640 0.001 0.000 0.256 254 D C 1.521 178.043 176.300 0.370 0.000 1.214 254 D CA 0.352 54.661 54.000 0.516 0.000 0.877 254 D CB 1.817 42.825 40.800 0.347 0.000 1.111 254 D HN 0.326 nan 8.370 nan 0.000 0.478 255 G N 2.844 111.840 108.800 0.326 0.000 2.462 255 G HA2 -0.209 3.752 3.960 0.001 0.000 0.220 255 G HA3 -0.209 3.752 3.960 0.001 0.000 0.220 255 G C 1.640 176.674 174.900 0.223 0.000 1.121 255 G CA 0.542 45.836 45.100 0.323 0.000 0.758 255 G HN 0.494 nan 8.290 nan 0.000 0.559 256 V N 1.477 121.449 119.914 0.097 0.000 2.343 256 V HA -0.198 3.923 4.120 0.001 0.000 0.247 256 V C 2.597 178.586 176.094 -0.176 0.000 1.051 256 V CA 1.907 64.197 62.300 -0.017 0.000 1.036 256 V CB -0.421 31.328 31.823 -0.122 0.000 0.654 256 V HN 0.332 nan 8.190 nan 0.000 0.451 257 N N -0.186 118.361 118.700 -0.256 0.000 2.188 257 N HA -0.075 4.666 4.740 0.001 0.000 0.184 257 N C 1.622 176.855 175.510 -0.462 0.000 1.018 257 N CA 1.282 54.020 53.050 -0.520 0.000 0.858 257 N CB -0.415 37.618 38.487 -0.758 0.000 0.989 257 N HN 0.447 nan 8.380 nan 0.000 0.426 258 F N 1.434 121.360 119.950 -0.040 0.000 2.163 258 F HA 0.064 4.591 4.527 0.001 0.000 0.297 258 F C 2.394 178.179 175.800 -0.025 0.000 1.094 258 F CA 0.648 58.642 58.000 -0.009 0.000 1.290 258 F CB -0.865 38.123 39.000 -0.020 0.000 1.017 258 F HN -0.016 nan 8.300 nan 0.000 0.483 259 A N 0.330 123.280 122.820 0.215 0.000 1.917 259 A HA -0.181 4.139 4.320 0.001 0.000 0.219 259 A C 2.418 179.984 177.584 -0.031 0.000 1.182 259 A CA 2.020 54.185 52.037 0.215 0.000 0.633 259 A CB -1.398 17.802 19.000 0.333 0.000 0.819 259 A HN 0.310 nan 8.150 nan 0.000 0.448 260 A N -0.794 121.984 122.820 -0.071 0.000 2.076 260 A HA -0.144 4.177 4.320 0.001 0.000 0.220 260 A C 2.145 179.643 177.584 -0.144 0.000 1.160 260 A CA 1.620 53.584 52.037 -0.122 0.000 0.653 260 A CB -0.340 18.519 19.000 -0.235 0.000 0.801 260 A HN 0.600 nan 8.150 nan 0.000 0.455 261 R N -1.194 119.231 120.500 -0.125 0.000 2.335 261 R HA 0.355 4.696 4.340 0.001 0.000 0.210 261 R C 0.597 176.838 176.300 -0.100 0.000 0.892 261 R CA 0.400 56.449 56.100 -0.085 0.000 1.048 261 R CB 0.237 30.531 30.300 -0.011 0.000 1.067 261 R HN 0.371 nan 8.270 nan 0.000 0.524 262 A N 1.315 124.022 122.820 -0.189 0.000 2.363 262 A HA 0.240 4.560 4.320 0.001 0.000 0.270 262 A C 0.451 177.814 177.584 -0.368 0.000 1.121 262 A CA -0.125 51.768 52.037 -0.240 0.000 0.800 262 A CB 0.515 19.385 19.000 -0.216 0.000 1.052 262 A HN 0.003 nan 8.150 nan 0.000 0.493 263 K N 1.677 121.986 120.400 -0.152 0.000 2.464 263 K HA 0.167 4.488 4.320 0.001 0.000 0.206 263 K C 0.741 177.360 176.600 0.032 0.000 1.186 263 K CA 0.202 56.439 56.287 -0.084 0.000 0.990 263 K CB -0.028 32.450 32.500 -0.037 0.000 1.003 263 K HN 0.875 nan 8.250 nan 0.000 0.562 264 I N 1.033 121.671 120.570 0.114 0.000 2.720 264 I HA 0.266 4.437 4.170 0.001 0.000 0.287 264 I C -2.411 173.882 176.117 0.294 0.000 1.090 264 I CA -2.115 59.293 61.300 0.179 0.000 1.384 264 I CB 0.253 38.352 38.000 0.164 0.000 1.420 264 I HN -0.245 nan 8.210 nan 0.000 0.575 265 P HA 0.240 nan 4.420 nan 0.000 0.268 265 P C -1.067 176.431 177.300 0.329 0.000 1.205 265 P CA -0.108 63.166 63.100 0.288 0.000 0.771 265 P CB 0.866 32.672 31.700 0.177 0.000 0.858 266 A N 2.804 125.819 122.820 0.325 0.000 2.449 266 A HA 0.649 4.970 4.320 0.001 0.000 0.302 266 A C -1.670 175.869 177.584 -0.075 0.000 1.048 266 A CA -0.630 51.445 52.037 0.064 0.000 0.708 266 A CB 1.088 19.957 19.000 -0.217 0.000 1.274 266 A HN 0.492 nan 8.150 nan 0.000 0.410 267 L N 2.323 123.260 121.223 -0.477 0.000 2.298 267 L HA 0.791 5.132 4.340 0.001 0.000 0.284 267 L C -1.537 175.141 176.870 -0.319 0.000 1.013 267 L CA -0.278 54.200 54.840 -0.603 0.000 0.824 267 L CB 0.351 41.677 42.059 -1.221 0.000 1.221 267 L HN 0.572 nan 8.230 nan 0.000 0.418 268 F N 2.314 122.086 119.950 -0.298 0.000 2.408 268 F HA 0.752 5.280 4.527 0.001 0.000 0.325 268 F C 0.694 176.348 175.800 -0.244 0.000 1.082 268 F CA -0.148 57.700 58.000 -0.254 0.000 1.032 268 F CB 1.992 40.824 39.000 -0.281 0.000 1.259 268 F HN 0.567 nan 8.300 nan 0.000 0.503 269 S N 0.527 116.231 115.700 0.007 0.000 2.569 269 S HA 0.855 5.326 4.470 0.001 0.000 0.280 269 S C -1.535 173.071 174.600 0.009 0.000 1.111 269 S CA -0.765 57.450 58.200 0.025 0.000 0.887 269 S CB 1.772 65.050 63.200 0.129 0.000 1.095 269 S HN 0.715 nan 8.310 nan 0.000 0.476 270 V N 0.863 120.795 119.914 0.029 0.000 2.932 270 V HA 0.813 4.933 4.120 0.001 0.000 0.307 270 V C -0.086 176.090 176.094 0.136 0.000 1.147 270 V CA 0.087 62.400 62.300 0.020 0.000 0.951 270 V CB 1.922 33.645 31.823 -0.167 0.000 1.031 270 V HN 1.436 nan 8.190 nan 0.000 0.426 271 G N 4.792 113.676 108.800 0.140 0.000 2.370 271 G HA2 0.510 4.471 3.960 0.001 0.000 0.317 271 G HA3 0.510 4.471 3.960 0.001 0.000 0.317 271 G C 0.404 175.384 174.900 0.134 0.000 1.162 271 G CA -0.531 44.665 45.100 0.160 0.000 0.922 271 G HN 0.835 nan 8.290 nan 0.000 0.454 272 L N 1.894 123.165 121.223 0.080 0.000 2.376 272 L HA 0.057 4.398 4.340 0.001 0.000 0.219 272 L C 2.113 179.027 176.870 0.073 0.000 1.133 272 L CA 0.870 55.681 54.840 -0.048 0.000 0.816 272 L CB -0.070 41.809 42.059 -0.299 0.000 0.933 272 L HN 0.548 nan 8.230 nan 0.000 0.449 273 M N -1.215 118.536 119.600 0.251 0.000 2.475 273 M HA 0.111 4.592 4.480 0.001 0.000 0.283 273 M C -0.129 176.423 176.300 0.420 0.000 1.165 273 M CA -0.138 55.401 55.300 0.398 0.000 0.976 273 M CB 0.249 33.056 32.600 0.346 0.000 1.428 273 M HN -0.066 nan 8.290 nan 0.000 0.495 274 D N 2.368 122.997 120.400 0.381 0.000 2.346 274 D HA -0.001 4.639 4.640 0.001 0.000 0.260 274 D C 0.411 176.976 176.300 0.441 0.000 1.252 274 D CA 0.383 54.598 54.000 0.358 0.000 0.895 274 D CB 0.619 41.617 40.800 0.329 0.000 1.097 274 D HN 0.312 nan 8.370 nan 0.000 0.489 275 N N 4.437 123.250 118.700 0.188 0.000 2.230 275 N HA -0.043 4.697 4.740 0.001 0.000 0.202 275 N C 0.857 176.385 175.510 0.030 0.000 1.119 275 N CA -0.112 52.900 53.050 -0.062 0.000 0.851 275 N CB 0.233 38.480 38.487 -0.400 0.000 0.990 275 N HN 0.281 nan 8.380 nan 0.000 0.497 276 I N 0.406 121.013 120.570 0.062 0.000 2.512 276 I HA 0.105 4.276 4.170 0.001 0.000 0.247 276 I C 0.174 176.409 176.117 0.198 0.000 1.094 276 I CA 0.068 61.343 61.300 -0.043 0.000 1.427 276 I CB -0.744 36.938 38.000 -0.529 0.000 1.149 276 I HN 0.068 nan 8.210 nan 0.000 0.438 277 C N 3.870 123.340 119.300 0.285 0.000 2.357 277 C HA 0.416 4.877 4.460 0.001 0.000 0.300 277 C C -2.278 172.949 174.990 0.396 0.000 1.074 277 C CA -1.332 57.962 59.018 0.459 0.000 1.566 277 C CB 0.102 28.128 27.740 0.476 0.000 1.791 277 C HN 0.150 nan 8.230 nan 0.000 0.415 278 P HA 0.146 nan 4.420 nan 0.000 0.269 278 P C -1.902 175.524 177.300 0.210 0.000 1.209 278 P CA -0.874 62.433 63.100 0.345 0.000 0.776 278 P CB 0.338 32.232 31.700 0.322 0.000 0.876 279 P HA -0.221 nan 4.420 nan 0.000 0.216 279 P C 1.517 178.961 177.300 0.239 0.000 1.150 279 P CA 1.916 65.109 63.100 0.155 0.000 0.843 279 P CB -0.458 31.249 31.700 0.012 0.000 0.787 280 S N -1.029 114.711 115.700 0.067 0.000 2.399 280 S HA -0.160 4.311 4.470 0.001 0.000 0.231 280 S C 1.976 176.800 174.600 0.374 0.000 1.022 280 S CA 1.931 60.187 58.200 0.094 0.000 0.983 280 S CB -2.079 60.976 63.200 -0.241 0.000 0.803 280 S HN 0.350 nan 8.310 nan 0.000 0.480 281 T N 0.123 114.841 114.554 0.273 0.000 2.857 281 T HA 0.058 4.408 4.350 0.001 0.000 0.266 281 T C 1.792 176.673 174.700 0.301 0.000 1.048 281 T CA 1.031 63.312 62.100 0.302 0.000 1.139 281 T CB -0.905 68.063 68.868 0.167 0.000 0.874 281 T HN 0.236 nan 8.240 nan 0.000 0.455 282 V N 0.377 120.450 119.914 0.266 0.000 2.307 282 V HA 0.012 4.133 4.120 0.001 0.000 0.245 282 V C 2.397 178.577 176.094 0.144 0.000 1.045 282 V CA 1.500 63.921 62.300 0.201 0.000 1.024 282 V CB -0.955 30.940 31.823 0.121 0.000 0.651 282 V HN 0.360 nan 8.190 nan 0.000 0.449 283 F N 0.793 120.846 119.950 0.171 0.000 2.186 283 F HA -0.080 4.448 4.527 0.001 0.000 0.299 283 F C 2.435 178.352 175.800 0.196 0.000 1.090 283 F CA 1.277 59.378 58.000 0.168 0.000 1.307 283 F CB -0.789 38.290 39.000 0.131 0.000 1.019 283 F HN 0.070 nan 8.300 nan 0.000 0.489 284 A N 0.104 123.187 122.820 0.437 0.000 1.892 284 A HA -0.198 4.122 4.320 0.001 0.000 0.218 284 A C 2.433 180.158 177.584 0.234 0.000 1.188 284 A CA 2.125 54.308 52.037 0.243 0.000 0.631 284 A CB -1.390 17.735 19.000 0.209 0.000 0.822 284 A HN 0.330 nan 8.150 nan 0.000 0.447 285 A N -1.604 121.354 122.820 0.229 0.000 1.877 285 A HA -0.107 4.214 4.320 0.001 0.000 0.216 285 A C 2.185 179.840 177.584 0.119 0.000 1.186 285 A CA 1.754 53.928 52.037 0.228 0.000 0.620 285 A CB -0.919 18.258 19.000 0.296 0.000 0.822 285 A HN 0.773 nan 8.150 nan 0.000 0.443 286 Y N 1.547 121.710 120.300 -0.228 0.000 2.128 286 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 286 Y C 2.140 177.866 175.900 -0.290 0.000 1.154 286 Y CA 2.212 59.904 58.100 -0.679 0.000 1.149 286 Y CB -0.307 37.643 38.460 -0.850 0.000 0.976 286 Y HN 0.329 nan 8.280 nan 0.000 0.505 287 N N -0.862 117.714 118.700 -0.206 0.000 2.244 287 N HA -0.186 4.554 4.740 0.001 0.000 0.183 287 N C 1.472 176.767 175.510 -0.358 0.000 1.016 287 N CA 1.467 54.342 53.050 -0.292 0.000 0.866 287 N CB -0.681 37.707 38.487 -0.164 0.000 0.980 287 N HN 0.451 nan 8.380 nan 0.000 0.430 288 Y N -0.257 119.956 120.300 -0.146 0.000 2.516 288 Y HA 0.021 4.572 4.550 0.001 0.000 0.291 288 Y C 0.335 176.161 175.900 -0.123 0.000 1.131 288 Y CA -0.330 57.691 58.100 -0.133 0.000 1.281 288 Y CB -0.567 37.820 38.460 -0.122 0.000 1.013 288 Y HN 0.016 nan 8.280 nan 0.000 0.554 289 Y N 0.854 121.085 120.300 -0.115 0.000 2.802 289 Y HA 0.104 4.655 4.550 0.001 0.000 0.333 289 Y C 1.208 177.047 175.900 -0.101 0.000 1.244 289 Y CA -0.296 57.746 58.100 -0.096 0.000 1.558 289 Y CB 0.708 39.058 38.460 -0.182 0.000 1.233 289 Y HN 0.091 nan 8.280 nan 0.000 0.547 290 A N 4.631 127.124 122.820 -0.545 0.000 2.238 290 A HA 0.316 4.637 4.320 0.001 0.000 0.210 290 A C 1.171 178.597 177.584 -0.264 0.000 1.179 290 A CA 0.545 52.394 52.037 -0.313 0.000 0.827 290 A CB -0.563 18.291 19.000 -0.242 0.000 0.856 290 A HN 0.844 nan 8.150 nan 0.000 0.488 291 G N -0.129 108.452 108.800 -0.365 0.000 2.511 291 G HA2 0.515 4.475 3.960 0.001 0.000 0.316 291 G HA3 0.515 4.475 3.960 0.001 0.000 0.316 291 G C -2.986 172.033 174.900 0.198 0.000 1.210 291 G CA -1.751 43.352 45.100 0.004 0.000 0.969 291 G HN 0.044 nan 8.290 nan 0.000 0.492 292 P HA 0.184 nan 4.420 nan 0.000 0.265 292 P C -0.597 176.870 177.300 0.278 0.000 1.193 292 P CA 0.341 63.552 63.100 0.185 0.000 0.765 292 P CB 0.471 32.258 31.700 0.145 0.000 0.823 293 K N 1.107 121.645 120.400 0.231 0.000 2.546 293 K HA 0.642 4.962 4.320 0.001 0.000 0.264 293 K C -1.195 175.568 176.600 0.271 0.000 0.937 293 K CA -0.963 55.477 56.287 0.255 0.000 0.833 293 K CB 2.375 34.967 32.500 0.152 0.000 1.378 293 K HN 0.294 nan 8.250 nan 0.000 0.432 294 E N 1.767 122.133 120.200 0.276 0.000 2.367 294 E HA 0.520 4.870 4.350 0.001 0.000 0.273 294 E C -1.429 175.193 176.600 0.037 0.000 0.903 294 E CA -1.059 55.450 56.400 0.180 0.000 0.764 294 E CB 2.998 32.764 29.700 0.109 0.000 1.252 294 E HN 0.536 nan 8.360 nan 0.000 0.446 295 I N 1.097 121.543 120.570 -0.207 0.000 2.533 295 I HA 0.366 4.536 4.170 0.001 0.000 0.290 295 I C -1.208 174.737 176.117 -0.288 0.000 1.056 295 I CA -0.844 60.194 61.300 -0.438 0.000 1.057 295 I CB 1.012 38.340 38.000 -1.120 0.000 1.240 295 I HN 0.298 nan 8.210 nan 0.000 0.423 296 R N 7.840 128.196 120.500 -0.239 0.000 2.265 296 R HA 0.561 4.901 4.340 0.001 0.000 0.319 296 R C -1.074 174.963 176.300 -0.440 0.000 1.006 296 R CA -0.537 55.378 56.100 -0.308 0.000 0.880 296 R CB 1.143 31.334 30.300 -0.183 0.000 1.077 296 R HN 0.576 nan 8.270 nan 0.000 0.454 297 I N 3.797 124.043 120.570 -0.540 0.000 2.378 297 I HA 0.269 4.440 4.170 0.001 0.000 0.291 297 I C -0.691 175.092 176.117 -0.557 0.000 0.992 297 I CA -0.790 60.281 61.300 -0.381 0.000 1.154 297 I CB 1.118 39.018 38.000 -0.166 0.000 1.315 297 I HN 0.390 nan 8.210 nan 0.000 0.448 298 Y N 7.110 127.385 120.300 -0.041 0.000 2.712 298 Y HA 0.319 4.869 4.550 0.001 0.000 0.328 298 Y C -1.877 173.996 175.900 -0.045 0.000 0.995 298 Y CA -2.139 55.939 58.100 -0.037 0.000 1.283 298 Y CB 0.730 39.170 38.460 -0.032 0.000 1.092 298 Y HN 0.447 nan 8.280 nan 0.000 0.519 299 P HA -0.164 nan 4.420 nan 0.000 0.218 299 P C 0.345 177.499 177.300 -0.244 0.000 1.148 299 P CA 1.738 64.714 63.100 -0.208 0.000 0.822 299 P CB 0.121 31.534 31.700 -0.478 0.000 0.784 300 Y N -2.133 118.296 120.300 0.216 0.000 2.467 300 Y HA 0.238 4.789 4.550 0.001 0.000 0.250 300 Y C 0.475 176.454 175.900 0.131 0.000 1.155 300 Y CA -0.563 57.627 58.100 0.151 0.000 1.249 300 Y CB -0.786 37.709 38.460 0.058 0.000 1.146 300 Y HN -0.106 nan 8.280 nan 0.000 0.524 301 N N 0.285 119.114 118.700 0.216 0.000 2.487 301 N HA 0.199 4.940 4.740 0.001 0.000 0.292 301 N C -0.376 175.229 175.510 0.159 0.000 1.108 301 N CA -0.455 52.685 53.050 0.150 0.000 0.956 301 N CB 0.772 39.305 38.487 0.076 0.000 1.176 301 N HN 0.121 nan 8.380 nan 0.000 0.484 302 N N -0.326 118.455 118.700 0.134 0.000 2.592 302 N HA 0.076 4.817 4.740 0.001 0.000 0.290 302 N C 0.684 176.286 175.510 0.155 0.000 1.364 302 N CA -0.298 52.850 53.050 0.163 0.000 0.878 302 N CB -0.151 38.419 38.487 0.138 0.000 1.104 302 N HN 0.555 nan 8.380 nan 0.000 0.485 303 H N 0.399 119.500 119.070 0.051 0.000 2.521 303 H HA -0.022 4.535 4.556 0.001 0.000 0.286 303 H C 1.407 176.727 175.328 -0.014 0.000 1.034 303 H CA 1.043 57.108 56.048 0.028 0.000 1.278 303 H CB 0.031 29.799 29.762 0.009 0.000 1.386 303 H HN 0.515 nan 8.280 nan 0.000 0.567 304 E N 0.465 120.628 120.200 -0.062 0.000 2.265 304 E HA -0.073 4.277 4.350 0.001 0.000 0.196 304 E C 1.488 177.972 176.600 -0.194 0.000 0.996 304 E CA 0.908 57.224 56.400 -0.139 0.000 0.832 304 E CB -0.707 28.945 29.700 -0.081 0.000 0.756 304 E HN 0.533 nan 8.360 nan 0.000 0.491 305 G N 0.534 109.239 108.800 -0.159 0.000 2.574 305 G HA2 -0.364 3.597 3.960 0.001 0.000 0.286 305 G HA3 -0.364 3.597 3.960 0.001 0.000 0.286 305 G C 0.957 175.579 174.900 -0.463 0.000 1.212 305 G CA 0.930 45.910 45.100 -0.199 0.000 0.979 305 G HN 0.658 nan 8.290 nan 0.000 0.557 306 G N 0.567 108.873 108.800 -0.822 0.000 2.813 306 G HA2 0.494 4.454 3.960 0.001 0.000 0.209 306 G HA3 0.494 4.454 3.960 0.001 0.000 0.209 306 G C 1.885 176.502 174.900 -0.472 0.000 1.150 306 G CA 1.553 45.853 45.100 -1.334 0.000 0.785 306 G HN 2.524 nan 8.290 nan 0.000 0.535 307 G N 0.620 109.246 108.800 -0.290 0.000 2.634 307 G HA2 -0.373 3.588 3.960 0.001 0.000 0.309 307 G HA3 -0.373 3.588 3.960 0.001 0.000 0.309 307 G C 1.492 176.325 174.900 -0.111 0.000 1.265 307 G CA 0.826 45.835 45.100 -0.151 0.000 0.998 307 G HN 0.565 nan 8.290 nan 0.000 0.551 308 S N 0.162 115.829 115.700 -0.054 0.000 2.423 308 S HA 0.072 4.543 4.470 0.001 0.000 0.231 308 S C 2.038 176.589 174.600 -0.082 0.000 1.014 308 S CA 1.927 60.066 58.200 -0.102 0.000 0.965 308 S CB -0.272 62.860 63.200 -0.113 0.000 0.785 308 S HN 0.430 nan 8.310 nan 0.000 0.495 309 F N 1.912 121.808 119.950 -0.090 0.000 2.134 309 F HA -0.144 4.384 4.527 0.001 0.000 0.299 309 F C 2.731 178.535 175.800 0.006 0.000 1.097 309 F CA 1.315 59.303 58.000 -0.020 0.000 1.264 309 F CB -0.533 38.471 39.000 0.006 0.000 1.001 309 F HN 0.155 nan 8.300 nan 0.000 0.479 310 Q N 0.636 120.508 119.800 0.121 0.000 2.119 310 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 310 Q C 2.127 178.142 176.000 0.025 0.000 0.972 310 Q CA 1.611 57.470 55.803 0.093 0.000 0.847 310 Q CB -0.545 28.184 28.738 -0.015 0.000 0.903 310 Q HN 0.312 nan 8.270 nan 0.000 0.433 311 A N -0.521 122.242 122.820 -0.095 0.000 1.908 311 A HA -0.155 4.166 4.320 0.001 0.000 0.218 311 A C 2.251 179.841 177.584 0.011 0.000 1.181 311 A CA 1.775 53.672 52.037 -0.234 0.000 0.627 311 A CB -0.913 17.748 19.000 -0.565 0.000 0.818 311 A HN 0.267 nan 8.150 nan 0.000 0.445 312 V N 0.279 120.224 119.914 0.051 0.000 2.343 312 V HA -0.226 3.894 4.120 0.001 0.000 0.247 312 V C 2.559 178.746 176.094 0.154 0.000 1.051 312 V CA 2.117 64.481 62.300 0.106 0.000 1.036 312 V CB -0.786 31.062 31.823 0.042 0.000 0.654 312 V HN 0.504 nan 8.190 nan 0.000 0.451 313 E N 0.141 120.437 120.200 0.159 0.000 2.085 313 E HA -0.253 4.098 4.350 0.001 0.000 0.194 313 E C 2.283 179.014 176.600 0.219 0.000 0.994 313 E CA 1.457 57.965 56.400 0.180 0.000 0.801 313 E CB -0.318 29.483 29.700 0.170 0.000 0.743 313 E HN 0.714 nan 8.360 nan 0.000 0.453 314 Q N 0.115 120.047 119.800 0.219 0.000 2.046 314 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 314 Q C 2.418 178.705 176.000 0.477 0.000 0.975 314 Q CA 1.257 57.255 55.803 0.324 0.000 0.836 314 Q CB -0.077 28.876 28.738 0.359 0.000 0.896 314 Q HN 0.096 nan 8.270 nan 0.000 0.428 315 V N 1.568 121.746 119.914 0.440 0.000 2.287 315 V HA -0.296 3.824 4.120 0.001 0.000 0.248 315 V C 2.055 178.351 176.094 0.336 0.000 1.053 315 V CA 1.937 64.491 62.300 0.423 0.000 1.027 315 V CB -0.457 31.532 31.823 0.277 0.000 0.646 315 V HN 0.315 nan 8.190 nan 0.000 0.447 316 K N -0.786 119.775 120.400 0.268 0.000 2.097 316 K HA -0.175 4.146 4.320 0.001 0.000 0.206 316 K C 2.099 178.829 176.600 0.217 0.000 1.049 316 K CA 1.763 58.177 56.287 0.212 0.000 0.933 316 K CB -0.371 32.236 32.500 0.178 0.000 0.717 316 K HN 0.456 nan 8.250 nan 0.000 0.442 317 F N 1.906 121.922 119.950 0.109 0.000 2.102 317 F HA -0.179 4.349 4.527 0.001 0.000 0.298 317 F C 1.756 177.558 175.800 0.003 0.000 1.105 317 F CA 1.392 59.425 58.000 0.056 0.000 1.239 317 F CB -0.152 38.882 39.000 0.057 0.000 0.991 317 F HN -0.118 nan 8.300 nan 0.000 0.474 318 L N 0.174 121.445 121.223 0.080 0.000 2.109 318 L HA -0.174 4.167 4.340 0.001 0.000 0.207 318 L C 2.563 179.419 176.870 -0.024 0.000 1.086 318 L CA 1.537 56.321 54.840 -0.094 0.000 0.760 318 L CB -0.741 41.476 42.059 0.264 0.000 0.910 318 L HN 0.132 nan 8.230 nan 0.000 0.437 319 K N 0.979 121.471 120.400 0.154 0.000 2.032 319 K HA -0.275 4.046 4.320 0.001 0.000 0.209 319 K C 2.242 178.870 176.600 0.047 0.000 1.048 319 K CA 1.822 58.204 56.287 0.158 0.000 0.927 319 K CB -0.026 32.575 32.500 0.169 0.000 0.712 319 K HN 0.077 nan 8.250 nan 0.000 0.441 320 K N 0.447 120.828 120.400 -0.031 0.000 2.057 320 K HA -0.160 4.161 4.320 0.001 0.000 0.206 320 K C 2.228 178.730 176.600 -0.164 0.000 1.050 320 K CA 1.214 57.456 56.287 -0.076 0.000 0.935 320 K CB -0.184 32.271 32.500 -0.076 0.000 0.715 320 K HN 0.163 nan 8.250 nan 0.000 0.439 321 L N 0.457 121.455 121.223 -0.376 0.000 2.012 321 L HA -0.114 4.226 4.340 0.001 0.000 0.210 321 L C 1.570 178.287 176.870 -0.254 0.000 1.073 321 L CA 1.792 56.340 54.840 -0.487 0.000 0.748 321 L CB -0.426 41.075 42.059 -0.931 0.000 0.891 321 L HN 0.134 nan 8.230 nan 0.000 0.431 322 F N -0.204 119.709 119.950 -0.062 0.000 2.797 322 F HA 0.233 4.760 4.527 0.001 0.000 0.302 322 F C 1.451 177.238 175.800 -0.022 0.000 1.130 322 F CA -0.536 57.447 58.000 -0.029 0.000 1.387 322 F CB -0.726 38.270 39.000 -0.008 0.000 1.107 322 F HN 0.184 nan 8.300 nan 0.000 0.577 323 E N 0.000 120.273 120.200 0.122 0.000 2.725 323 E HA 0.000 4.351 4.350 0.001 0.000 0.291 323 E CA 0.000 56.443 56.400 0.072 0.000 0.976 323 E CB 0.000 29.727 29.700 0.046 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440