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 1s4e_1_E DATA FIRST_RESID 3 DATA SEQUENCE KITVKSPGRV NLIGEHTDYT YGYVXPXAID LYTIITAEKY DKVQLYSEHF DATA SEQUENCE NEEKTFTLDN LTKXGSWIDY VKGVLWVLIQ EGYKIGGLKG KITGDLPLGA DATA SEQUENCE GLSSSASFEV GILEVLNQLY NLNIDPLKKA LLAKKAENEF VGVPCGILDQ DATA SEQUENCE FAVVFGKKDN VIFLDTQTLQ YEYIPFPKDV SVLVFYTGVK XELASSEYAE DATA SEQUENCE RKRIAEESLR ILGKESSKEV TEKDLGKLPP LHRKFFSYIV RENARVLEVR DATA SEQUENCE DALKEGDIEK VGKILTTAHW DLAENYRVSC EELDFFVKKA XELGAYGARL DATA SEQUENCE TGAGFGGSAI ALVDKDKAKT IGDAILXXYL AKFSWKAKYF VVKPSDGVGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.574 176.600 -0.043 0.000 0.988 3 K CA 0.000 56.261 56.287 -0.044 0.000 0.838 3 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 4 I N -0.709 119.836 120.570 -0.041 0.000 2.934 4 I HA 0.782 4.952 4.170 -0.000 0.000 0.306 4 I C -0.271 175.826 176.117 -0.033 0.000 1.110 4 I CA -0.689 60.586 61.300 -0.041 0.000 1.019 4 I CB 2.927 40.897 38.000 -0.049 0.000 1.227 4 I HN 0.437 nan 8.210 nan 0.000 0.434 5 T N 3.719 118.250 114.554 -0.038 0.000 2.786 5 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 5 T C -0.549 174.125 174.700 -0.045 0.000 0.992 5 T CA -0.394 61.684 62.100 -0.038 0.000 0.954 5 T CB 1.530 70.370 68.868 -0.046 0.000 0.934 5 T HN 0.408 nan 8.240 nan 0.000 0.440 6 V N 5.396 125.290 119.914 -0.032 0.000 2.417 6 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 6 V C -0.127 175.946 176.094 -0.035 0.000 1.024 6 V CA -0.918 61.361 62.300 -0.034 0.000 0.861 6 V CB 1.588 33.402 31.823 -0.016 0.000 0.985 6 V HN 0.741 nan 8.190 nan 0.000 0.436 7 K N 2.875 123.233 120.400 -0.069 0.000 2.185 7 K HA 0.649 4.969 4.320 -0.000 0.000 0.269 7 K C -0.463 176.174 176.600 0.062 0.000 0.987 7 K CA -0.340 55.903 56.287 -0.075 0.000 0.865 7 K CB 1.917 34.194 32.500 -0.372 0.000 1.090 7 K HN 0.490 nan 8.250 nan 0.000 0.450 8 S N 3.796 119.596 115.700 0.168 0.000 2.640 8 S HA 0.389 4.859 4.470 -0.000 0.000 0.320 8 S C -2.466 172.244 174.600 0.182 0.000 1.097 8 S CA -1.763 56.527 58.200 0.150 0.000 1.092 8 S CB 0.766 64.017 63.200 0.084 0.000 0.988 8 S HN 0.414 nan 8.310 nan 0.000 0.470 9 P HA 0.299 nan 4.420 nan 0.000 0.274 9 P C 0.500 177.698 177.300 -0.170 0.000 1.246 9 P CA -0.144 62.854 63.100 -0.170 0.000 0.795 9 P CB 0.450 32.051 31.700 -0.165 0.000 1.006 10 G N 0.892 109.525 108.800 -0.278 0.000 2.510 10 G HA2 0.619 4.579 3.960 -0.000 0.000 0.280 10 G HA3 0.619 4.579 3.960 -0.000 0.000 0.280 10 G C -0.416 174.382 174.900 -0.170 0.000 1.386 10 G CA -0.628 44.344 45.100 -0.214 0.000 1.047 10 G HN 0.767 nan 8.290 nan 0.000 0.527 11 R N -3.084 117.330 120.500 -0.142 0.000 2.710 11 R HA 0.704 5.044 4.340 -0.000 0.000 0.270 11 R C -2.059 174.188 176.300 -0.088 0.000 1.021 11 R CA -0.755 55.289 56.100 -0.094 0.000 0.889 11 R CB 1.578 31.854 30.300 -0.039 0.000 1.243 11 R HN 0.544 nan 8.270 nan 0.000 0.464 12 V N 1.445 121.321 119.914 -0.063 0.000 2.841 12 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 12 V C -1.226 174.858 176.094 -0.016 0.000 1.090 12 V CA -0.923 61.350 62.300 -0.046 0.000 0.930 12 V CB 2.380 34.169 31.823 -0.057 0.000 1.014 12 V HN 0.835 nan 8.190 nan 0.000 0.425 13 N N 2.473 121.173 118.700 -0.000 0.000 2.426 13 N HA 0.307 5.047 4.740 -0.000 0.000 0.275 13 N C 0.385 175.916 175.510 0.035 0.000 1.019 13 N CA -0.404 52.657 53.050 0.019 0.000 0.941 13 N CB 1.630 40.125 38.487 0.013 0.000 1.123 13 N HN 0.604 nan 8.380 nan 0.000 0.486 14 L N 3.899 125.154 121.223 0.053 0.000 2.044 14 L HA 0.358 4.698 4.340 -0.000 0.000 0.205 14 L C 0.537 177.460 176.870 0.089 0.000 1.075 14 L CA 1.181 56.069 54.840 0.080 0.000 0.747 14 L CB -0.044 42.085 42.059 0.117 0.000 0.903 14 L HN 0.493 nan 8.230 nan 0.000 0.435 15 I N -2.599 118.020 120.570 0.081 0.000 3.099 15 I HA 0.561 4.731 4.170 -0.000 0.000 0.308 15 I C -0.007 176.140 176.117 0.051 0.000 1.405 15 I CA -0.196 61.147 61.300 0.071 0.000 0.953 15 I CB 1.181 39.229 38.000 0.081 0.000 1.324 15 I HN 0.512 nan 8.210 nan 0.000 0.495 16 G N 2.834 111.650 108.800 0.026 0.000 2.288 16 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.205 16 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.205 16 G C -0.480 174.394 174.900 -0.043 0.000 1.071 16 G CA 0.208 45.300 45.100 -0.013 0.000 0.788 16 G HN 1.079 nan 8.290 nan 0.000 0.491 17 E N 0.445 120.645 120.200 -0.001 0.000 2.331 17 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 17 E C 1.120 177.729 176.600 0.014 0.000 1.036 17 E CA -0.217 56.187 56.400 0.006 0.000 0.864 17 E CB 0.181 29.945 29.700 0.106 0.000 1.035 17 E HN 0.371 nan 8.360 nan 0.000 0.408 18 H N 2.125 121.129 119.070 -0.110 0.000 2.819 18 H HA -0.154 4.402 4.556 -0.000 0.000 0.323 18 H C 0.071 175.031 175.328 -0.614 0.000 1.243 18 H CA 1.143 57.024 56.048 -0.279 0.000 1.163 18 H CB -1.251 28.281 29.762 -0.383 0.000 1.493 18 H HN 0.485 nan 8.280 nan 0.000 0.434 19 T N -1.299 112.921 114.554 -0.557 0.000 3.098 19 T HA -0.051 4.299 4.350 -0.000 0.000 0.256 19 T C 1.599 175.993 174.700 -0.510 0.000 0.921 19 T CA 0.487 62.282 62.100 -0.508 0.000 0.916 19 T CB 0.374 69.058 68.868 -0.306 0.000 1.246 19 T HN 0.480 nan 8.240 nan 0.000 0.511 20 D N 1.677 121.836 120.400 -0.402 0.000 2.144 20 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 20 D C 1.690 177.781 176.300 -0.349 0.000 0.984 20 D CA 1.460 55.296 54.000 -0.272 0.000 0.834 20 D CB -0.978 39.754 40.800 -0.114 0.000 0.955 20 D HN 0.702 nan 8.370 nan 0.000 0.465 21 Y N 0.581 120.727 120.300 -0.257 0.000 2.616 21 Y HA 0.190 4.740 4.550 -0.000 0.000 0.296 21 Y C 1.424 177.008 175.900 -0.526 0.000 1.154 21 Y CA 0.769 58.652 58.100 -0.363 0.000 1.325 21 Y CB -0.941 37.407 38.460 -0.187 0.000 1.007 21 Y HN 0.079 nan 8.280 nan 0.000 0.542 22 T N -4.602 109.637 114.554 -0.525 0.000 3.228 22 T HA 0.192 4.542 4.350 -0.000 0.000 0.278 22 T C -0.365 174.183 174.700 -0.254 0.000 1.014 22 T CA -0.528 61.366 62.100 -0.344 0.000 0.904 22 T CB -1.473 67.292 68.868 -0.172 0.000 1.110 22 T HN 0.457 nan 8.240 nan 0.000 0.541 23 Y N -0.049 120.172 120.300 -0.131 0.000 3.389 23 Y HA -0.217 4.333 4.550 -0.000 0.000 0.213 23 Y C 1.254 176.988 175.900 -0.278 0.000 1.272 23 Y CA -0.114 57.888 58.100 -0.164 0.000 1.444 23 Y CB -1.961 36.441 38.460 -0.098 0.000 1.445 23 Y HN 0.644 nan 8.280 nan 0.000 0.583 24 G N -1.126 107.511 108.800 -0.273 0.000 2.606 24 G HA2 0.529 4.489 3.960 -0.000 0.000 0.262 24 G HA3 0.529 4.489 3.960 -0.000 0.000 0.262 24 G C -0.774 173.823 174.900 -0.506 0.000 1.394 24 G CA -0.888 43.930 45.100 -0.470 0.000 1.044 24 G HN 0.228 nan 8.290 nan 0.000 0.553 25 Y N -2.057 118.136 120.300 -0.179 0.000 2.335 25 Y HA 0.591 5.141 4.550 -0.000 0.000 0.323 25 Y C 0.565 176.327 175.900 -0.231 0.000 1.224 25 Y CA -0.469 57.478 58.100 -0.254 0.000 1.241 25 Y CB 1.832 40.204 38.460 -0.147 0.000 1.235 25 Y HN 0.301 nan 8.280 nan 0.000 0.492 31 I N -0.771 119.693 120.570 -0.177 0.000 2.707 31 I HA 0.688 4.858 4.170 -0.000 0.000 0.309 31 I C 0.019 175.900 176.117 -0.392 0.000 1.001 31 I CA -0.778 60.384 61.300 -0.230 0.000 1.129 31 I CB 1.847 39.710 38.000 -0.229 0.000 1.308 31 I HN 0.628 nan 8.210 nan 0.000 0.466 32 D N 5.277 125.480 120.400 -0.329 0.000 2.994 32 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 32 D C -0.562 175.437 176.300 -0.502 0.000 1.195 32 D CA 0.012 53.762 54.000 -0.417 0.000 0.957 32 D CB 0.068 40.859 40.800 -0.015 0.000 1.105 32 D HN 0.479 nan 8.370 nan 0.000 0.477 33 L N 1.253 122.005 121.223 -0.786 0.000 2.439 33 L HA 0.391 4.731 4.340 -0.000 0.000 0.270 33 L C -1.148 175.357 176.870 -0.609 0.000 0.972 33 L CA -1.015 53.510 54.840 -0.526 0.000 0.836 33 L CB 1.412 43.202 42.059 -0.449 0.000 1.255 33 L HN 0.003 nan 8.230 nan 0.000 0.404 34 Y N 0.317 120.539 120.300 -0.129 0.000 2.587 34 Y HA 0.525 5.075 4.550 -0.000 0.000 0.337 34 Y C 0.473 176.305 175.900 -0.114 0.000 1.065 34 Y CA -0.909 57.128 58.100 -0.105 0.000 1.126 34 Y CB 2.075 40.491 38.460 -0.074 0.000 1.279 34 Y HN 0.303 nan 8.280 nan 0.000 0.489 35 T N 3.375 117.977 114.554 0.079 0.000 2.749 35 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 35 T C -0.362 174.380 174.700 0.069 0.000 0.970 35 T CA -0.408 61.707 62.100 0.025 0.000 0.980 35 T CB -0.119 68.758 68.868 0.015 0.000 0.924 35 T HN 0.314 nan 8.240 nan 0.000 0.456 36 I N 4.524 125.113 120.570 0.032 0.000 2.336 36 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 36 I C -0.172 175.966 176.117 0.035 0.000 0.991 36 I CA -0.659 60.651 61.300 0.017 0.000 1.227 36 I CB 1.253 39.245 38.000 -0.013 0.000 1.366 36 I HN 0.445 nan 8.210 nan 0.000 0.466 37 I N 5.665 126.262 120.570 0.045 0.000 2.420 37 I HA 0.241 4.411 4.170 -0.000 0.000 0.282 37 I C -0.409 175.729 176.117 0.036 0.000 1.019 37 I CA -0.340 61.000 61.300 0.067 0.000 1.130 37 I CB 1.490 39.551 38.000 0.102 0.000 1.262 37 I HN 0.484 nan 8.210 nan 0.000 0.454 38 T N 5.525 120.100 114.554 0.034 0.000 2.744 38 T HA 0.746 5.096 4.350 -0.000 0.000 0.291 38 T C 0.032 174.745 174.700 0.023 0.000 0.957 38 T CA -0.446 61.663 62.100 0.015 0.000 1.002 38 T CB 1.482 70.354 68.868 0.006 0.000 0.919 38 T HN 0.756 nan 8.240 nan 0.000 0.468 39 A N 3.343 126.167 122.820 0.007 0.000 2.601 39 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 39 A C -1.036 176.538 177.584 -0.017 0.000 1.075 39 A CA -1.146 50.895 52.037 0.007 0.000 0.671 39 A CB 1.448 20.470 19.000 0.036 0.000 1.277 39 A HN 0.814 nan 8.150 nan 0.000 0.417 40 E N 0.734 120.921 120.200 -0.021 0.000 2.378 40 E HA 0.583 4.932 4.350 -0.000 0.000 0.265 40 E C -0.931 175.662 176.600 -0.012 0.000 0.932 40 E CA -1.082 55.295 56.400 -0.038 0.000 0.795 40 E CB 1.340 31.013 29.700 -0.045 0.000 1.296 40 E HN 0.473 nan 8.360 nan 0.000 0.438 41 K N 0.433 120.808 120.400 -0.042 0.000 2.355 41 K HA 0.165 4.485 4.320 -0.000 0.000 0.270 41 K C -1.203 175.509 176.600 0.187 0.000 1.003 41 K CA 0.146 56.439 56.287 0.010 0.000 0.957 41 K CB 0.281 32.710 32.500 -0.118 0.000 0.939 41 K HN 0.391 nan 8.250 nan 0.000 0.482 42 Y N 0.933 121.277 120.300 0.072 0.000 2.609 42 Y HA 0.039 4.589 4.550 -0.000 0.000 0.336 42 Y C 0.091 176.029 175.900 0.063 0.000 1.129 42 Y CA -1.434 56.693 58.100 0.045 0.000 1.040 42 Y CB 1.268 39.734 38.460 0.009 0.000 1.310 42 Y HN 0.688 nan 8.280 nan 0.000 0.460 43 D N 1.258 121.438 120.400 -0.367 0.000 2.194 43 D HA -0.004 4.636 4.640 -0.000 0.000 0.204 43 D C 0.006 176.082 176.300 -0.373 0.000 0.964 43 D CA 1.057 54.871 54.000 -0.311 0.000 0.846 43 D CB 0.828 41.451 40.800 -0.294 0.000 0.962 43 D HN 0.396 nan 8.370 nan 0.000 0.490 44 K N -0.106 119.888 120.400 -0.678 0.000 2.400 44 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 44 K C -0.734 175.705 176.600 -0.268 0.000 1.069 44 K CA -0.899 55.124 56.287 -0.440 0.000 0.965 44 K CB 2.272 34.512 32.500 -0.434 0.000 1.365 44 K HN -0.250 nan 8.250 nan 0.000 0.539 45 V N 1.180 120.873 119.914 -0.368 0.000 2.555 45 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 45 V C -0.936 175.041 176.094 -0.195 0.000 1.038 45 V CA -0.544 61.517 62.300 -0.399 0.000 0.887 45 V CB 1.411 32.535 31.823 -1.165 0.000 0.991 45 V HN 0.601 nan 8.190 nan 0.000 0.434 46 Q N 4.689 124.499 119.800 0.018 0.000 2.526 46 Q HA 0.536 4.876 4.340 -0.000 0.000 0.238 46 Q C -2.177 173.895 176.000 0.120 0.000 0.866 46 Q CA -0.362 55.487 55.803 0.076 0.000 0.801 46 Q CB 1.651 30.442 28.738 0.088 0.000 1.380 46 Q HN 0.722 nan 8.270 nan 0.000 0.446 47 L N 3.482 124.836 121.223 0.219 0.000 2.356 47 L HA 0.493 4.832 4.340 -0.000 0.000 0.277 47 L C -0.899 176.224 176.870 0.421 0.000 0.996 47 L CA -1.050 53.987 54.840 0.328 0.000 0.822 47 L CB 1.508 43.843 42.059 0.460 0.000 1.256 47 L HN 0.559 nan 8.230 nan 0.000 0.413 48 Y N 2.652 123.073 120.300 0.201 0.000 2.304 48 Y HA 0.403 4.953 4.550 -0.000 0.000 0.328 48 Y C 0.188 176.136 175.900 0.079 0.000 1.123 48 Y CA -0.194 58.000 58.100 0.157 0.000 1.218 48 Y CB 1.665 40.172 38.460 0.079 0.000 1.207 48 Y HN 0.516 nan 8.280 nan 0.000 0.495 49 S N 5.400 120.702 115.700 -0.664 0.000 2.474 49 S HA 0.200 4.670 4.470 -0.000 0.000 0.321 49 S C 0.638 174.640 174.600 -0.996 0.000 1.080 49 S CA -0.645 57.101 58.200 -0.758 0.000 1.106 49 S CB 0.942 63.508 63.200 -1.056 0.000 0.984 49 S HN 0.985 nan 8.310 nan 0.000 0.464 50 E N 2.853 122.665 120.200 -0.648 0.000 2.208 50 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 50 E C 1.223 177.654 176.600 -0.282 0.000 0.988 50 E CA 0.933 57.115 56.400 -0.363 0.000 0.828 50 E CB -0.085 29.598 29.700 -0.028 0.000 0.763 50 E HN 0.969 nan 8.360 nan 0.000 0.478 51 H N -1.165 117.658 119.070 -0.412 0.000 2.389 51 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 51 H C 1.201 176.198 175.328 -0.553 0.000 1.081 51 H CA 1.801 57.556 56.048 -0.489 0.000 1.345 51 H CB -0.016 29.355 29.762 -0.652 0.000 1.393 51 H HN 0.104 nan 8.280 nan 0.000 0.520 52 F N -0.400 119.346 119.950 -0.339 0.000 2.749 52 F HA 0.160 4.687 4.527 -0.000 0.000 0.300 52 F C 0.932 176.618 175.800 -0.190 0.000 1.103 52 F CA -0.045 57.802 58.000 -0.256 0.000 1.342 52 F CB 0.207 39.042 39.000 -0.276 0.000 1.098 52 F HN 0.059 nan 8.300 nan 0.000 0.586 53 N N 2.382 121.012 118.700 -0.116 0.000 2.707 53 N HA -0.235 4.505 4.740 -0.000 0.000 0.253 53 N C -0.530 175.066 175.510 0.145 0.000 0.998 53 N CA 0.904 53.970 53.050 0.027 0.000 0.751 53 N CB -0.876 37.672 38.487 0.102 0.000 0.920 53 N HN 0.496 nan 8.380 nan 0.000 0.539 54 E N 0.021 120.260 120.200 0.064 0.000 2.293 54 E HA 0.321 4.671 4.350 -0.000 0.000 0.270 54 E C -0.783 176.004 176.600 0.313 0.000 0.879 54 E CA -0.531 56.014 56.400 0.241 0.000 0.756 54 E CB 1.867 31.777 29.700 0.351 0.000 1.208 54 E HN 0.130 nan 8.360 nan 0.000 0.428 55 E N 2.001 122.417 120.200 0.360 0.000 2.207 55 E HA 0.345 4.695 4.350 -0.000 0.000 0.250 55 E C -1.115 175.650 176.600 0.275 0.000 0.890 55 E CA -0.396 56.228 56.400 0.374 0.000 0.749 55 E CB 0.764 30.664 29.700 0.333 0.000 1.193 55 E HN 0.418 nan 8.360 nan 0.000 0.423 56 K N 1.335 121.902 120.400 0.277 0.000 2.098 56 K HA 0.599 4.919 4.320 -0.000 0.000 0.258 56 K C -0.037 176.629 176.600 0.110 0.000 0.973 56 K CA -0.290 56.047 56.287 0.082 0.000 0.898 56 K CB 1.535 33.901 32.500 -0.223 0.000 1.057 56 K HN 0.543 nan 8.250 nan 0.000 0.447 57 T N -1.635 112.983 114.554 0.106 0.000 2.883 57 T HA 0.858 5.208 4.350 -0.000 0.000 0.301 57 T C -0.691 174.120 174.700 0.185 0.000 1.158 57 T CA -0.383 61.761 62.100 0.075 0.000 1.007 57 T CB 0.679 69.589 68.868 0.069 0.000 1.186 57 T HN 1.546 nan 8.240 nan 0.000 0.499 58 F N -1.606 118.353 119.950 0.016 0.000 2.770 58 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 58 F C -0.497 175.299 175.800 -0.007 0.000 1.154 58 F CA -0.818 57.179 58.000 -0.005 0.000 0.923 58 F CB 0.806 39.791 39.000 -0.025 0.000 1.301 58 F HN 0.871 nan 8.300 nan 0.000 0.449 59 T N -0.519 114.160 114.554 0.208 0.000 2.943 59 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 59 T C 0.243 175.082 174.700 0.232 0.000 1.015 59 T CA -0.645 61.509 62.100 0.091 0.000 1.042 59 T CB 1.568 70.460 68.868 0.039 0.000 1.055 59 T HN 0.681 nan 8.240 nan 0.000 0.500 60 L N 1.517 122.808 121.223 0.114 0.000 2.478 60 L HA 0.144 4.484 4.340 -0.000 0.000 0.223 60 L C 1.847 178.781 176.870 0.107 0.000 1.140 60 L CA 1.135 56.058 54.840 0.138 0.000 0.842 60 L CB -0.615 41.470 42.059 0.044 0.000 0.953 60 L HN 0.875 nan 8.230 nan 0.000 0.452 61 D N -1.620 118.829 120.400 0.082 0.000 2.358 61 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 61 D C 0.329 176.670 176.300 0.069 0.000 1.123 61 D CA -0.047 53.990 54.000 0.062 0.000 0.833 61 D CB -0.446 40.374 40.800 0.034 0.000 0.946 61 D HN 0.405 nan 8.370 nan 0.000 0.505 62 N N 0.973 119.728 118.700 0.091 0.000 2.710 62 N HA 0.100 4.840 4.740 -0.000 0.000 0.244 62 N C -0.983 174.548 175.510 0.035 0.000 1.321 62 N CA -0.383 52.705 53.050 0.063 0.000 0.758 62 N CB 0.484 39.006 38.487 0.059 0.000 1.284 62 N HN -0.043 nan 8.380 nan 0.000 0.530 63 L N 2.135 123.387 121.223 0.049 0.000 3.048 63 L HA 0.277 4.617 4.340 -0.000 0.000 0.234 63 L C 0.338 177.266 176.870 0.096 0.000 1.318 63 L CA -0.174 54.693 54.840 0.045 0.000 1.109 63 L CB 0.347 42.503 42.059 0.161 0.000 1.480 63 L HN 0.332 nan 8.230 nan 0.000 0.495 64 T N 0.594 115.135 114.554 -0.022 0.000 2.899 64 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 64 T C 0.744 175.370 174.700 -0.123 0.000 1.033 64 T CA -0.238 61.803 62.100 -0.099 0.000 1.084 64 T CB 1.218 70.029 68.868 -0.094 0.000 0.979 64 T HN 0.485 nan 8.240 nan 0.000 0.532 68 S N 0.648 116.296 115.700 -0.087 0.000 2.694 68 S HA 0.552 5.022 4.470 -0.000 0.000 0.273 68 S C 0.894 175.495 174.600 0.001 0.000 1.180 68 S CA -0.163 57.998 58.200 -0.065 0.000 0.864 68 S CB 0.083 63.180 63.200 -0.171 0.000 1.198 68 S HN 1.266 nan 8.310 nan 0.000 0.499 69 W N 0.419 121.698 121.300 -0.035 0.000 2.374 69 W HA 0.014 4.674 4.660 -0.000 0.000 0.288 69 W C 1.347 178.039 176.519 0.289 0.000 1.218 69 W CA 1.042 58.468 57.345 0.134 0.000 1.245 69 W CB -0.953 28.392 29.460 -0.190 0.000 1.126 69 W HN 0.556 nan 8.180 nan 0.000 0.545 70 I N 2.883 123.118 120.570 -0.559 0.000 2.423 70 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 70 I C 1.784 177.826 176.117 -0.125 0.000 1.151 70 I CA 1.832 62.857 61.300 -0.459 0.000 1.421 70 I CB -0.664 36.907 38.000 -0.715 0.000 1.079 70 I HN -0.186 nan 8.210 nan 0.000 0.431 71 D N -0.474 119.872 120.400 -0.091 0.000 2.182 71 D HA -0.240 4.400 4.640 -0.000 0.000 0.201 71 D C 2.059 178.317 176.300 -0.071 0.000 0.986 71 D CA 1.511 55.478 54.000 -0.054 0.000 0.847 71 D CB -0.393 40.372 40.800 -0.059 0.000 0.942 71 D HN 0.447 nan 8.370 nan 0.000 0.467 72 Y N 0.494 120.832 120.300 0.062 0.000 2.224 72 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 72 Y C 2.510 178.310 175.900 -0.167 0.000 1.146 72 Y CA 0.575 58.682 58.100 0.013 0.000 1.182 72 Y CB -0.333 38.225 38.460 0.164 0.000 0.983 72 Y HN -0.130 nan 8.280 nan 0.000 0.524 73 V N -0.127 119.788 119.914 0.001 0.000 2.346 73 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 73 V C 2.023 178.061 176.094 -0.093 0.000 1.037 73 V CA 1.692 63.960 62.300 -0.053 0.000 1.029 73 V CB -0.525 31.376 31.823 0.131 0.000 0.663 73 V HN 0.298 nan 8.190 nan 0.000 0.454 74 K N 0.674 120.899 120.400 -0.292 0.000 2.103 74 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 74 K C 2.209 178.260 176.600 -0.914 0.000 1.048 74 K CA 1.535 57.456 56.287 -0.611 0.000 0.930 74 K CB -0.633 31.403 32.500 -0.773 0.000 0.716 74 K HN 0.561 nan 8.250 nan 0.000 0.444 75 G N 0.748 108.941 108.800 -1.012 0.000 2.408 75 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 75 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 75 G C 1.551 176.327 174.900 -0.207 0.000 1.150 75 G CA 0.532 45.080 45.100 -0.920 0.000 0.776 75 G HN 0.093 nan 8.290 nan 0.000 0.542 76 V N 0.505 120.335 119.914 -0.139 0.000 2.307 76 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 76 V C 2.847 178.928 176.094 -0.021 0.000 1.045 76 V CA 1.264 63.542 62.300 -0.037 0.000 1.024 76 V CB -0.362 31.428 31.823 -0.055 0.000 0.651 76 V HN 0.256 nan 8.190 nan 0.000 0.449 77 L N -1.116 120.090 121.223 -0.028 0.000 2.083 77 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 77 L C 2.149 179.026 176.870 0.011 0.000 1.083 77 L CA 2.215 57.060 54.840 0.008 0.000 0.752 77 L CB -0.749 41.358 42.059 0.080 0.000 0.899 77 L HN 0.612 nan 8.230 nan 0.000 0.433 78 W N -0.856 120.324 121.300 -0.202 0.000 2.355 78 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 78 W C 2.408 178.897 176.519 -0.050 0.000 1.206 78 W CA 1.636 58.897 57.345 -0.141 0.000 1.284 78 W CB -0.486 28.829 29.460 -0.241 0.000 1.145 78 W HN -0.103 nan 8.180 nan 0.000 0.502 79 V N 1.348 121.181 119.914 -0.135 0.000 2.427 79 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 79 V C 2.350 178.310 176.094 -0.223 0.000 1.051 79 V CA 2.120 64.211 62.300 -0.349 0.000 1.048 79 V CB -0.620 31.213 31.823 0.017 0.000 0.666 79 V HN 0.285 nan 8.190 nan 0.000 0.456 80 L N -0.921 120.257 121.223 -0.075 0.000 2.083 80 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 80 L C 2.275 179.155 176.870 0.016 0.000 1.083 80 L CA 1.711 56.589 54.840 0.062 0.000 0.752 80 L CB -0.396 41.683 42.059 0.034 0.000 0.899 80 L HN 0.294 nan 8.230 nan 0.000 0.433 81 I N -0.935 119.568 120.570 -0.110 0.000 2.286 81 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 81 I C 2.635 178.630 176.117 -0.203 0.000 1.104 81 I CA 0.758 61.981 61.300 -0.127 0.000 1.397 81 I CB -0.231 37.706 38.000 -0.105 0.000 1.072 81 I HN 0.301 nan 8.210 nan 0.000 0.417 82 Q N 0.521 120.111 119.800 -0.349 0.000 2.124 82 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 82 Q C 2.056 177.896 176.000 -0.268 0.000 0.977 82 Q CA 1.216 56.805 55.803 -0.357 0.000 0.850 82 Q CB -0.409 27.979 28.738 -0.583 0.000 0.901 82 Q HN 0.451 nan 8.270 nan 0.000 0.429 83 E N -0.504 119.541 120.200 -0.259 0.000 2.118 83 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 83 E C 1.274 177.662 176.600 -0.353 0.000 0.992 83 E CA 1.355 57.586 56.400 -0.282 0.000 0.804 83 E CB -0.089 29.436 29.700 -0.292 0.000 0.741 83 E HN 0.577 nan 8.360 nan 0.000 0.458 84 G N -0.820 107.799 108.800 -0.302 0.000 2.205 84 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.180 84 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.180 84 G C -0.044 174.714 174.900 -0.237 0.000 1.004 84 G CA -0.042 44.904 45.100 -0.257 0.000 0.670 84 G HN 0.210 nan 8.290 nan 0.000 0.496 85 Y N 0.783 121.032 120.300 -0.084 0.000 2.805 85 Y HA 0.314 4.864 4.550 -0.000 0.000 0.337 85 Y C 1.140 176.983 175.900 -0.094 0.000 1.252 85 Y CA 0.563 58.618 58.100 -0.076 0.000 1.515 85 Y CB 0.492 38.909 38.460 -0.073 0.000 1.305 85 Y HN -0.010 nan 8.280 nan 0.000 0.600 86 K N 4.842 125.295 120.400 0.088 0.000 2.257 86 K HA 0.379 4.699 4.320 -0.000 0.000 0.270 86 K C -1.033 175.508 176.600 -0.098 0.000 1.098 86 K CA -0.069 56.212 56.287 -0.010 0.000 0.943 86 K CB -0.165 32.340 32.500 0.007 0.000 1.316 86 K HN 0.496 nan 8.250 nan 0.000 0.447 87 I N -1.193 119.238 120.570 -0.231 0.000 2.892 87 I HA 0.751 4.921 4.170 -0.000 0.000 0.306 87 I C 0.382 176.120 176.117 -0.632 0.000 1.078 87 I CA -1.156 59.766 61.300 -0.630 0.000 1.032 87 I CB 2.157 39.821 38.000 -0.560 0.000 1.229 87 I HN 0.388 nan 8.210 nan 0.000 0.435 88 G N 1.814 109.950 108.800 -1.107 0.000 2.630 88 G HA2 0.716 4.676 3.960 -0.000 0.000 0.223 88 G HA3 0.716 4.676 3.960 -0.000 0.000 0.223 88 G C -0.166 174.553 174.900 -0.301 0.000 1.434 88 G CA -0.291 44.538 45.100 -0.450 0.000 1.057 88 G HN 0.994 nan 8.290 nan 0.000 0.570 89 G N -1.670 107.131 108.800 0.001 0.000 3.107 89 G HA2 0.663 4.623 3.960 -0.000 0.000 0.232 89 G HA3 0.663 4.623 3.960 -0.000 0.000 0.232 89 G C -1.290 173.746 174.900 0.227 0.000 1.339 89 G CA -0.278 44.860 45.100 0.063 0.000 1.033 89 G HN 1.098 nan 8.290 nan 0.000 0.567 90 L N -4.438 116.884 121.223 0.165 0.000 2.424 90 L HA 0.971 5.311 4.340 -0.000 0.000 0.258 90 L C -0.321 176.649 176.870 0.167 0.000 0.995 90 L CA -2.343 52.606 54.840 0.180 0.000 0.821 90 L CB 0.670 42.808 42.059 0.132 0.000 1.383 90 L HN 0.886 nan 8.230 nan 0.000 0.410 91 K N -0.113 120.335 120.400 0.079 0.000 2.345 91 K HA 1.012 5.332 4.320 -0.000 0.000 0.255 91 K C -0.088 176.503 176.600 -0.016 0.000 0.934 91 K CA -0.063 56.194 56.287 -0.050 0.000 0.801 91 K CB 1.488 33.765 32.500 -0.373 0.000 1.137 91 K HN 1.845 nan 8.250 nan 0.000 0.424 92 G N -0.946 107.872 108.800 0.030 0.000 2.342 92 G HA2 0.685 4.645 3.960 -0.000 0.000 0.297 92 G HA3 0.685 4.645 3.960 -0.000 0.000 0.297 92 G C -1.188 173.785 174.900 0.122 0.000 1.313 92 G CA 0.195 45.329 45.100 0.057 0.000 0.830 92 G HN 1.119 nan 8.290 nan 0.000 0.506 93 K N -0.588 119.889 120.400 0.127 0.000 2.328 93 K HA 0.857 5.177 4.320 -0.000 0.000 0.246 93 K C -0.664 176.015 176.600 0.133 0.000 0.955 93 K CA -0.762 55.640 56.287 0.192 0.000 0.817 93 K CB 1.749 34.377 32.500 0.214 0.000 1.208 93 K HN 0.766 nan 8.250 nan 0.000 0.432 94 I N 3.187 123.810 120.570 0.087 0.000 2.371 94 I HA 0.262 4.432 4.170 -0.000 0.000 0.282 94 I C 0.847 176.937 176.117 -0.044 0.000 1.031 94 I CA -0.615 60.692 61.300 0.012 0.000 1.180 94 I CB 1.459 39.419 38.000 -0.067 0.000 1.336 94 I HN 0.897 nan 8.210 nan 0.000 0.467 95 T N 1.993 116.542 114.554 -0.008 0.000 2.888 95 T HA 0.949 5.299 4.350 -0.000 0.000 0.283 95 T C 0.236 174.907 174.700 -0.048 0.000 1.013 95 T CA -0.613 61.473 62.100 -0.023 0.000 0.938 95 T CB 1.989 70.860 68.868 0.006 0.000 1.298 95 T HN 0.829 nan 8.240 nan 0.000 0.580 96 G N -0.689 108.085 108.800 -0.043 0.000 2.350 96 G HA2 0.279 4.239 3.960 -0.000 0.000 0.305 96 G HA3 0.279 4.239 3.960 -0.000 0.000 0.305 96 G C -0.401 174.470 174.900 -0.048 0.000 1.479 96 G CA -0.332 44.744 45.100 -0.039 0.000 0.949 96 G HN 0.569 nan 8.290 nan 0.000 0.651 97 D N -0.968 119.412 120.400 -0.033 0.000 2.213 97 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 97 D C 1.310 177.519 176.300 -0.153 0.000 0.961 97 D CA 0.392 54.357 54.000 -0.059 0.000 0.853 97 D CB 0.238 41.024 40.800 -0.023 0.000 0.967 97 D HN 0.252 nan 8.370 nan 0.000 0.496 98 L N 2.162 123.267 121.223 -0.197 0.000 2.360 98 L HA 0.254 4.594 4.340 -0.000 0.000 0.276 98 L C -2.219 174.458 176.870 -0.322 0.000 1.121 98 L CA -1.295 53.365 54.840 -0.300 0.000 0.845 98 L CB 0.603 42.498 42.059 -0.272 0.000 1.143 98 L HN -0.227 nan 8.230 nan 0.000 0.452 99 P HA 0.083 nan 4.420 nan 0.000 0.265 99 P C -1.089 175.971 177.300 -0.401 0.000 1.187 99 P CA -0.079 62.812 63.100 -0.349 0.000 0.766 99 P CB 0.432 31.898 31.700 -0.390 0.000 0.820 100 L N 1.927 122.884 121.223 -0.443 0.000 2.322 100 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 100 L C 1.498 178.164 176.870 -0.341 0.000 1.036 100 L CA 0.633 55.203 54.840 -0.449 0.000 0.807 100 L CB 0.333 41.995 42.059 -0.661 0.000 1.226 100 L HN 0.728 nan 8.230 nan 0.000 0.433 101 G N 1.619 110.266 108.800 -0.255 0.000 2.187 101 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.261 101 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.261 101 G C 0.410 175.183 174.900 -0.212 0.000 1.000 101 G CA 0.548 45.549 45.100 -0.165 0.000 0.718 101 G HN 0.986 nan 8.290 nan 0.000 0.519 102 A N -0.762 121.816 122.820 -0.402 0.000 2.621 102 A HA 0.831 5.151 4.320 -0.000 0.000 0.267 102 A C 1.534 179.002 177.584 -0.194 0.000 1.506 102 A CA 0.569 52.311 52.037 -0.492 0.000 0.873 102 A CB 0.316 18.759 19.000 -0.930 0.000 1.577 102 A HN 1.505 nan 8.150 nan 0.000 0.536 103 G N -0.880 107.855 108.800 -0.108 0.000 3.814 103 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 103 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 103 G C 0.238 175.079 174.900 -0.098 0.000 1.243 103 G CA -0.116 44.946 45.100 -0.064 0.000 1.053 103 G HN 0.386 nan 8.290 nan 0.000 0.562 104 L N -0.339 120.788 121.223 -0.161 0.000 2.728 104 L HA 0.287 4.627 4.340 -0.000 0.000 0.238 104 L C 1.364 178.139 176.870 -0.158 0.000 1.143 104 L CA -0.095 54.640 54.840 -0.175 0.000 0.937 104 L CB 0.375 42.278 42.059 -0.261 0.000 1.225 104 L HN 0.250 nan 8.230 nan 0.000 0.507 105 S N 0.575 116.193 115.700 -0.136 0.000 3.884 105 S HA -0.180 4.290 4.470 -0.000 0.000 0.374 105 S C 1.510 176.037 174.600 -0.122 0.000 0.971 105 S CA 0.419 58.557 58.200 -0.105 0.000 1.152 105 S CB -0.895 62.267 63.200 -0.063 0.000 0.877 105 S HN 0.703 nan 8.310 nan 0.000 0.491 106 S N 0.979 116.575 115.700 -0.173 0.000 2.374 106 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 106 S C 2.199 176.715 174.600 -0.140 0.000 1.037 106 S CA 1.849 59.934 58.200 -0.191 0.000 1.024 106 S CB -1.228 61.803 63.200 -0.282 0.000 0.861 106 S HN 1.585 nan 8.310 nan 0.000 0.456 107 S N 3.620 119.224 115.700 -0.160 0.000 2.378 107 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 107 S C 2.124 176.724 174.600 0.001 0.000 1.052 107 S CA 1.393 59.500 58.200 -0.154 0.000 1.084 107 S CB -1.324 61.872 63.200 -0.006 0.000 0.950 107 S HN 0.944 nan 8.310 nan 0.000 0.440 108 A N 0.984 123.816 122.820 0.019 0.000 1.970 108 A HA 0.125 4.445 4.320 -0.000 0.000 0.216 108 A C 2.374 179.979 177.584 0.036 0.000 1.170 108 A CA 1.485 53.549 52.037 0.045 0.000 0.645 108 A CB -1.155 17.868 19.000 0.039 0.000 0.816 108 A HN 0.555 nan 8.150 nan 0.000 0.447 109 S N -1.261 114.447 115.700 0.013 0.000 2.370 109 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 109 S C 1.748 176.412 174.600 0.108 0.000 1.033 109 S CA 1.706 59.920 58.200 0.024 0.000 1.011 109 S CB -0.479 62.701 63.200 -0.033 0.000 0.852 109 S HN 0.596 nan 8.310 nan 0.000 0.457 110 F N 1.329 121.228 119.950 -0.085 0.000 2.053 110 F HA -0.048 4.479 4.527 -0.000 0.000 0.292 110 F C 2.368 178.173 175.800 0.009 0.000 1.125 110 F CA 1.567 59.530 58.000 -0.061 0.000 1.193 110 F CB -0.351 38.564 39.000 -0.141 0.000 0.996 110 F HN 0.251 nan 8.300 nan 0.000 0.470 111 E N -0.024 120.154 120.200 -0.038 0.000 2.095 111 E HA -0.354 3.996 4.350 -0.000 0.000 0.212 111 E C 2.079 178.651 176.600 -0.046 0.000 1.044 111 E CA 2.516 58.879 56.400 -0.061 0.000 0.857 111 E CB -0.646 29.094 29.700 0.067 0.000 0.764 111 E HN 0.485 nan 8.360 nan 0.000 0.462 112 V N -0.632 119.281 119.914 -0.002 0.000 2.788 112 V HA 0.060 4.180 4.120 -0.000 0.000 0.251 112 V C 1.974 178.058 176.094 -0.017 0.000 1.068 112 V CA 1.822 64.115 62.300 -0.012 0.000 1.090 112 V CB -0.503 31.313 31.823 -0.011 0.000 0.710 112 V HN 0.310 nan 8.190 nan 0.000 0.467 113 G N 1.004 109.811 108.800 0.011 0.000 2.529 113 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 113 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 113 G C 1.528 176.432 174.900 0.006 0.000 1.177 113 G CA 1.510 46.628 45.100 0.030 0.000 0.773 113 G HN 0.466 nan 8.290 nan 0.000 0.573 114 I N 0.642 121.190 120.570 -0.038 0.000 2.226 114 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 114 I C 2.725 178.822 176.117 -0.032 0.000 1.100 114 I CA 0.855 62.125 61.300 -0.050 0.000 1.374 114 I CB -0.983 36.927 38.000 -0.149 0.000 1.057 114 I HN 0.204 nan 8.210 nan 0.000 0.413 115 L N 0.670 121.865 121.223 -0.046 0.000 2.083 115 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 115 L C 2.524 179.362 176.870 -0.054 0.000 1.083 115 L CA 1.580 56.390 54.840 -0.049 0.000 0.752 115 L CB -0.163 41.865 42.059 -0.052 0.000 0.899 115 L HN 0.131 nan 8.230 nan 0.000 0.433 116 E N -0.490 119.681 120.200 -0.048 0.000 2.072 116 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 116 E C 2.014 178.592 176.600 -0.037 0.000 0.985 116 E CA 1.675 58.044 56.400 -0.053 0.000 0.801 116 E CB -0.363 29.306 29.700 -0.050 0.000 0.750 116 E HN 0.334 nan 8.360 nan 0.000 0.452 117 V N 0.888 120.792 119.914 -0.017 0.000 2.231 117 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 117 V C 2.547 178.646 176.094 0.009 0.000 1.054 117 V CA 2.142 64.439 62.300 -0.005 0.000 1.015 117 V CB -0.628 31.205 31.823 0.018 0.000 0.638 117 V HN 0.327 nan 8.190 nan 0.000 0.444 118 L N 0.202 121.448 121.223 0.039 0.000 2.079 118 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 118 L C 2.390 179.311 176.870 0.086 0.000 1.081 118 L CA 2.126 57.039 54.840 0.122 0.000 0.752 118 L CB -0.785 41.324 42.059 0.083 0.000 0.896 118 L HN 0.492 nan 8.230 nan 0.000 0.433 119 N N -0.585 118.103 118.700 -0.021 0.000 2.223 119 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 119 N C 1.882 177.365 175.510 -0.046 0.000 1.016 119 N CA 1.250 54.257 53.050 -0.071 0.000 0.863 119 N CB 0.148 38.567 38.487 -0.114 0.000 0.983 119 N HN 0.354 nan 8.380 nan 0.000 0.429 120 Q N -0.294 119.479 119.800 -0.045 0.000 2.134 120 Q HA 0.044 4.384 4.340 -0.000 0.000 0.195 120 Q C 2.222 178.167 176.000 -0.092 0.000 0.958 120 Q CA 0.639 56.406 55.803 -0.060 0.000 0.840 120 Q CB -0.099 28.602 28.738 -0.061 0.000 0.918 120 Q HN 0.414 nan 8.270 nan 0.000 0.467 121 L N -0.276 120.864 121.223 -0.138 0.000 2.042 121 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 121 L C 1.426 178.027 176.870 -0.448 0.000 1.076 121 L CA 1.471 56.118 54.840 -0.322 0.000 0.749 121 L CB -0.344 41.448 42.059 -0.444 0.000 0.893 121 L HN 0.221 nan 8.230 nan 0.000 0.432 122 Y N -0.788 119.492 120.300 -0.032 0.000 2.571 122 Y HA 0.180 4.730 4.550 -0.000 0.000 0.275 122 Y C 0.502 176.383 175.900 -0.032 0.000 1.179 122 Y CA -0.750 57.333 58.100 -0.027 0.000 1.242 122 Y CB -0.306 38.139 38.460 -0.026 0.000 1.126 122 Y HN 0.153 nan 8.280 nan 0.000 0.524 123 N N 1.345 120.065 118.700 0.033 0.000 2.689 123 N HA -0.232 4.508 4.740 -0.000 0.000 0.263 123 N C 0.454 175.977 175.510 0.023 0.000 0.987 123 N CA 0.778 53.836 53.050 0.014 0.000 0.782 123 N CB -1.037 37.456 38.487 0.011 0.000 0.903 123 N HN 0.531 nan 8.380 nan 0.000 0.547 124 L N -0.356 120.857 121.223 -0.017 0.000 2.418 124 L HA 0.066 4.406 4.340 -0.000 0.000 0.218 124 L C 1.015 177.856 176.870 -0.048 0.000 1.125 124 L CA 0.082 54.883 54.840 -0.065 0.000 0.835 124 L CB -0.142 41.732 42.059 -0.308 0.000 0.953 124 L HN 0.285 nan 8.230 nan 0.000 0.454 125 N N 1.284 119.955 118.700 -0.048 0.000 2.727 125 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 125 N C -0.167 175.331 175.510 -0.020 0.000 1.048 125 N CA 0.638 53.674 53.050 -0.023 0.000 0.714 125 N CB -1.023 37.471 38.487 0.012 0.000 0.959 125 N HN 0.299 nan 8.380 nan 0.000 0.544 126 I N 0.983 121.506 120.570 -0.079 0.000 2.533 126 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 126 I C 1.063 177.166 176.117 -0.024 0.000 1.109 126 I CA -0.244 61.023 61.300 -0.056 0.000 1.412 126 I CB 0.341 38.244 38.000 -0.161 0.000 1.396 126 I HN 0.140 nan 8.210 nan 0.000 0.543 127 D N 9.148 129.563 120.400 0.025 0.000 2.493 127 D HA 0.009 4.649 4.640 -0.000 0.000 0.240 127 D C -1.678 174.620 176.300 -0.002 0.000 1.142 127 D CA -1.074 52.944 54.000 0.028 0.000 0.872 127 D CB 1.039 41.881 40.800 0.070 0.000 1.173 127 D HN 0.212 nan 8.370 nan 0.000 0.467 128 P HA -0.161 nan 4.420 nan 0.000 0.216 128 P C 1.550 178.792 177.300 -0.098 0.000 1.150 128 P CA 0.765 63.734 63.100 -0.220 0.000 0.843 128 P CB 0.053 31.472 31.700 -0.469 0.000 0.787 129 L N -0.643 120.676 121.223 0.160 0.000 2.056 129 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 129 L C 2.385 179.358 176.870 0.173 0.000 1.078 129 L CA 1.658 56.676 54.840 0.297 0.000 0.749 129 L CB -0.376 41.873 42.059 0.315 0.000 0.901 129 L HN -0.151 nan 8.230 nan 0.000 0.433 130 K N -0.154 120.317 120.400 0.118 0.000 2.152 130 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 130 K C 2.093 178.736 176.600 0.072 0.000 1.048 130 K CA 1.423 57.770 56.287 0.100 0.000 0.933 130 K CB 0.083 32.647 32.500 0.105 0.000 0.721 130 K HN 0.339 nan 8.250 nan 0.000 0.447 131 K N -0.160 120.254 120.400 0.023 0.000 2.002 131 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 131 K C 2.159 178.772 176.600 0.021 0.000 1.048 131 K CA 1.325 57.603 56.287 -0.015 0.000 0.930 131 K CB -0.170 32.276 32.500 -0.089 0.000 0.714 131 K HN 0.121 nan 8.250 nan 0.000 0.438 132 A N 1.447 124.294 122.820 0.045 0.000 1.902 132 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 132 A C 2.149 179.812 177.584 0.131 0.000 1.181 132 A CA 1.340 53.437 52.037 0.100 0.000 0.623 132 A CB -0.653 18.457 19.000 0.184 0.000 0.818 132 A HN 0.171 nan 8.150 nan 0.000 0.443 133 L N -0.890 120.417 121.223 0.139 0.000 2.093 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 133 L C 2.550 179.488 176.870 0.114 0.000 1.085 133 L CA 0.831 55.751 54.840 0.133 0.000 0.755 133 L CB -0.434 41.701 42.059 0.127 0.000 0.904 133 L HN 0.369 nan 8.230 nan 0.000 0.435 134 L N -0.531 120.750 121.223 0.097 0.000 2.046 134 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 134 L C 2.851 179.780 176.870 0.098 0.000 1.077 134 L CA 1.203 56.096 54.840 0.089 0.000 0.747 134 L CB -0.645 41.458 42.059 0.073 0.000 0.896 134 L HN 0.233 nan 8.230 nan 0.000 0.432 135 A N -0.115 122.755 122.820 0.084 0.000 1.902 135 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 135 A C 2.377 180.031 177.584 0.117 0.000 1.181 135 A CA 1.910 53.999 52.037 0.087 0.000 0.623 135 A CB -0.456 18.583 19.000 0.065 0.000 0.818 135 A HN 0.320 nan 8.150 nan 0.000 0.443 136 K N -0.167 120.306 120.400 0.122 0.000 2.103 136 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 136 K C 2.164 178.850 176.600 0.144 0.000 1.048 136 K CA 1.828 58.193 56.287 0.131 0.000 0.930 136 K CB -0.160 32.420 32.500 0.135 0.000 0.716 136 K HN 0.449 nan 8.250 nan 0.000 0.444 137 K N -0.111 120.383 120.400 0.157 0.000 2.103 137 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 137 K C 1.949 178.714 176.600 0.274 0.000 1.052 137 K CA 0.958 57.365 56.287 0.199 0.000 0.945 137 K CB -0.075 32.536 32.500 0.185 0.000 0.722 137 K HN 0.212 nan 8.250 nan 0.000 0.443 138 A N 1.413 124.388 122.820 0.258 0.000 1.865 138 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 138 A C 1.999 179.692 177.584 0.182 0.000 1.191 138 A CA 1.888 54.089 52.037 0.273 0.000 0.623 138 A CB -0.606 18.498 19.000 0.174 0.000 0.826 138 A HN 0.527 nan 8.150 nan 0.000 0.444 139 E N -0.196 120.092 120.200 0.146 0.000 2.077 139 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 139 E C 1.824 178.465 176.600 0.069 0.000 0.989 139 E CA 1.429 57.895 56.400 0.109 0.000 0.800 139 E CB -0.200 29.582 29.700 0.138 0.000 0.746 139 E HN 0.788 nan 8.360 nan 0.000 0.452 140 N N -0.512 118.242 118.700 0.091 0.000 2.244 140 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 140 N C 1.415 176.944 175.510 0.033 0.000 1.016 140 N CA 1.132 54.222 53.050 0.067 0.000 0.866 140 N CB 0.156 38.700 38.487 0.096 0.000 0.980 140 N HN 0.170 nan 8.380 nan 0.000 0.430 141 E N -1.277 118.951 120.200 0.046 0.000 2.391 141 E HA 0.080 4.430 4.350 -0.000 0.000 0.206 141 E C 0.839 177.307 176.600 -0.219 0.000 0.851 141 E CA -0.114 56.271 56.400 -0.025 0.000 1.059 141 E CB 0.314 30.084 29.700 0.116 0.000 1.065 141 E HN 0.171 nan 8.360 nan 0.000 0.512 142 F N 1.713 121.447 119.950 -0.359 0.000 2.202 142 F HA 0.081 4.608 4.527 -0.000 0.000 0.279 142 F C 0.896 176.481 175.800 -0.359 0.000 1.077 142 F CA 0.182 57.868 58.000 -0.522 0.000 1.193 142 F CB 0.158 38.834 39.000 -0.540 0.000 1.090 142 F HN -0.331 nan 8.300 nan 0.000 0.516 143 V N 0.952 120.881 119.914 0.025 0.000 2.999 143 V HA 0.132 4.252 4.120 -0.000 0.000 0.307 143 V C 1.129 177.126 176.094 -0.161 0.000 1.084 143 V CA 0.613 62.808 62.300 -0.175 0.000 1.155 143 V CB 0.401 32.046 31.823 -0.296 0.000 0.975 143 V HN 0.470 nan 8.190 nan 0.000 0.490 144 G N 2.324 111.026 108.800 -0.163 0.000 4.125 144 G HA2 0.428 4.388 3.960 -0.000 0.000 0.301 144 G HA3 0.428 4.388 3.960 -0.000 0.000 0.301 144 G C -0.321 174.538 174.900 -0.068 0.000 1.273 144 G CA -0.084 44.944 45.100 -0.120 0.000 1.095 144 G HN 0.460 nan 8.290 nan 0.000 0.582 145 V N 1.639 121.525 119.914 -0.046 0.000 2.370 145 V HA 0.295 4.415 4.120 -0.000 0.000 0.279 145 V C -1.740 174.355 176.094 0.000 0.000 1.029 145 V CA -1.654 60.632 62.300 -0.024 0.000 0.870 145 V CB 2.038 33.856 31.823 -0.007 0.000 0.984 145 V HN 0.163 nan 8.190 nan 0.000 0.451 146 P HA 0.397 nan 4.420 nan 0.000 0.285 146 P C -0.525 176.798 177.300 0.037 0.000 1.282 146 P CA -0.117 63.016 63.100 0.056 0.000 0.778 146 P CB 0.338 32.111 31.700 0.122 0.000 1.222 147 C N -5.362 114.009 119.300 0.117 0.000 2.084 147 C HA 0.405 4.865 4.460 -0.000 0.000 0.287 147 C C 0.318 175.397 174.990 0.148 0.000 1.011 147 C CA -0.687 58.394 59.018 0.106 0.000 0.924 147 C CB -1.457 26.285 27.740 0.002 0.000 1.467 147 C HN 0.848 nan 8.230 nan 0.000 0.634 148 G N 0.898 109.807 108.800 0.181 0.000 2.504 148 G HA2 0.560 4.520 3.960 -0.000 0.000 0.257 148 G HA3 0.560 4.520 3.960 -0.000 0.000 0.257 148 G C 0.666 175.633 174.900 0.112 0.000 1.451 148 G CA -0.183 45.002 45.100 0.142 0.000 1.059 148 G HN 1.516 nan 8.290 nan 0.000 0.550 149 I N -0.308 120.317 120.570 0.091 0.000 3.059 149 I HA 0.067 4.237 4.170 -0.000 0.000 0.270 149 I C 2.423 178.605 176.117 0.108 0.000 1.238 149 I CA 0.048 61.412 61.300 0.106 0.000 1.478 149 I CB -0.069 37.980 38.000 0.082 0.000 1.097 149 I HN 0.383 nan 8.210 nan 0.000 0.455 150 L N 0.898 122.153 121.223 0.053 0.000 1.997 150 L HA -0.384 3.956 4.340 -0.000 0.000 0.227 150 L C 2.004 178.935 176.870 0.101 0.000 1.087 150 L CA 2.447 57.314 54.840 0.046 0.000 0.797 150 L CB -0.674 41.393 42.059 0.014 0.000 0.902 150 L HN 0.335 nan 8.230 nan 0.000 0.441 151 D N -0.776 119.673 120.400 0.082 0.000 2.078 151 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 151 D C 2.205 178.566 176.300 0.101 0.000 0.990 151 D CA 1.364 55.405 54.000 0.069 0.000 0.827 151 D CB -0.334 40.491 40.800 0.042 0.000 0.975 151 D HN 0.385 nan 8.370 nan 0.000 0.451 152 Q N -0.570 119.304 119.800 0.124 0.000 2.170 152 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 152 Q C 1.910 178.007 176.000 0.162 0.000 0.976 152 Q CA 0.566 56.443 55.803 0.123 0.000 0.858 152 Q CB -0.328 28.486 28.738 0.127 0.000 0.907 152 Q HN 0.278 nan 8.270 nan 0.000 0.433 153 F N 0.422 120.423 119.950 0.085 0.000 2.113 153 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 153 F C 2.065 177.967 175.800 0.171 0.000 1.103 153 F CA 1.234 59.314 58.000 0.133 0.000 1.248 153 F CB -0.376 38.617 39.000 -0.012 0.000 0.999 153 F HN 0.078 nan 8.300 nan 0.000 0.475 154 A N -0.418 122.569 122.820 0.278 0.000 1.908 154 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 154 A C 2.256 179.893 177.584 0.090 0.000 1.181 154 A CA 2.005 54.154 52.037 0.187 0.000 0.627 154 A CB -1.352 17.726 19.000 0.129 0.000 0.818 154 A HN 0.251 nan 8.150 nan 0.000 0.445 155 V N -0.674 119.269 119.914 0.049 0.000 2.427 155 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 155 V C 2.463 178.532 176.094 -0.042 0.000 1.051 155 V CA 1.893 64.195 62.300 0.002 0.000 1.048 155 V CB -0.469 31.355 31.823 0.002 0.000 0.666 155 V HN 0.371 nan 8.190 nan 0.000 0.456 156 V N -1.643 118.213 119.914 -0.098 0.000 2.535 156 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 156 V C 1.718 177.568 176.094 -0.407 0.000 1.045 156 V CA 1.625 63.755 62.300 -0.282 0.000 1.058 156 V CB -0.343 31.235 31.823 -0.408 0.000 0.689 156 V HN 0.509 nan 8.190 nan 0.000 0.461 157 F N 0.379 120.164 119.950 -0.276 0.000 2.678 157 F HA 0.452 4.979 4.527 -0.000 0.000 0.305 157 F C 1.612 177.470 175.800 0.097 0.000 1.090 157 F CA -0.181 57.697 58.000 -0.204 0.000 1.272 157 F CB -0.158 38.455 39.000 -0.645 0.000 1.060 157 F HN 0.142 nan 8.300 nan 0.000 0.576 158 G N 1.726 110.635 108.800 0.183 0.000 2.414 158 G HA2 0.168 4.128 3.960 -0.000 0.000 0.236 158 G HA3 0.168 4.128 3.960 -0.000 0.000 0.236 158 G C -0.521 174.442 174.900 0.106 0.000 1.293 158 G CA -0.219 44.989 45.100 0.180 0.000 0.869 158 G HN 0.201 nan 8.290 nan 0.000 0.556 159 K N 1.115 121.539 120.400 0.040 0.000 2.318 159 K HA 0.391 4.711 4.320 -0.000 0.000 0.249 159 K C 1.443 178.005 176.600 -0.064 0.000 0.942 159 K CA -0.834 55.362 56.287 -0.152 0.000 0.808 159 K CB 1.862 33.984 32.500 -0.630 0.000 1.189 159 K HN 0.245 nan 8.250 nan 0.000 0.428 160 K N 1.589 121.955 120.400 -0.056 0.000 2.032 160 K HA -0.170 4.150 4.320 -0.000 0.000 0.218 160 K C 0.024 176.633 176.600 0.016 0.000 1.054 160 K CA 2.532 58.815 56.287 -0.007 0.000 0.941 160 K CB -0.471 32.025 32.500 -0.006 0.000 0.720 160 K HN 0.762 nan 8.250 nan 0.000 0.449 161 D N 0.369 120.784 120.400 0.024 0.000 2.886 161 D HA 0.390 5.030 4.640 -0.000 0.000 0.355 161 D C -1.005 175.366 176.300 0.119 0.000 1.274 161 D CA -0.188 53.857 54.000 0.075 0.000 0.836 161 D CB -0.172 40.677 40.800 0.082 0.000 1.109 161 D HN 0.286 nan 8.370 nan 0.000 0.488 162 N N -0.290 118.480 118.700 0.117 0.000 2.610 162 N HA 0.427 5.167 4.740 -0.000 0.000 0.264 162 N C -0.915 174.722 175.510 0.211 0.000 1.348 162 N CA -0.598 52.563 53.050 0.186 0.000 0.819 162 N CB 3.062 41.644 38.487 0.157 0.000 1.521 162 N HN -0.085 nan 8.380 nan 0.000 0.497 163 V N -1.299 118.779 119.914 0.274 0.000 2.919 163 V HA 0.697 4.817 4.120 -0.000 0.000 0.316 163 V C -0.179 176.115 176.094 0.332 0.000 1.077 163 V CA -0.825 61.629 62.300 0.256 0.000 0.977 163 V CB 1.595 33.554 31.823 0.227 0.000 1.039 163 V HN 0.504 nan 8.190 nan 0.000 0.441 164 I N 3.016 123.764 120.570 0.297 0.000 2.336 164 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 164 I C -0.675 175.580 176.117 0.230 0.000 0.991 164 I CA -0.192 61.274 61.300 0.276 0.000 1.227 164 I CB 1.425 39.595 38.000 0.284 0.000 1.366 164 I HN 0.714 nan 8.210 nan 0.000 0.466 165 F N 8.052 128.042 119.950 0.065 0.000 2.385 165 F HA 0.563 5.090 4.527 -0.000 0.000 0.360 165 F C -1.139 174.658 175.800 -0.006 0.000 1.122 165 F CA -0.508 57.505 58.000 0.022 0.000 1.090 165 F CB 0.628 39.627 39.000 -0.001 0.000 1.150 165 F HN 0.278 nan 8.300 nan 0.000 0.472 166 L N 6.797 127.628 121.223 -0.654 0.000 2.372 166 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 166 L C -0.976 175.521 176.870 -0.622 0.000 0.988 166 L CA -0.697 53.784 54.840 -0.597 0.000 0.833 166 L CB 1.232 42.916 42.059 -0.625 0.000 1.236 166 L HN 0.561 nan 8.230 nan 0.000 0.410 167 D N 2.843 122.965 120.400 -0.463 0.000 2.359 167 D HA 0.007 4.647 4.640 -0.000 0.000 0.250 167 D C 1.301 177.452 176.300 -0.248 0.000 1.264 167 D CA -0.064 53.798 54.000 -0.229 0.000 0.911 167 D CB 1.349 42.128 40.800 -0.036 0.000 1.056 167 D HN 0.661 nan 8.370 nan 0.000 0.499 168 T N 0.655 115.060 114.554 -0.247 0.000 3.072 168 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 168 T C 1.488 176.164 174.700 -0.039 0.000 1.127 168 T CA 0.716 62.718 62.100 -0.163 0.000 1.107 168 T CB 0.193 68.995 68.868 -0.110 0.000 0.910 168 T HN 0.421 nan 8.240 nan 0.000 0.513 169 Q N 1.447 121.206 119.800 -0.070 0.000 2.033 169 Q HA -0.092 4.248 4.340 -0.000 0.000 0.196 169 Q C 2.319 178.245 176.000 -0.124 0.000 0.970 169 Q CA 1.844 57.581 55.803 -0.110 0.000 0.828 169 Q CB -0.129 28.549 28.738 -0.100 0.000 0.895 169 Q HN 0.769 nan 8.270 nan 0.000 0.440 170 T N -2.211 112.289 114.554 -0.090 0.000 3.065 170 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 170 T C 1.059 175.729 174.700 -0.050 0.000 1.099 170 T CA 0.282 62.348 62.100 -0.058 0.000 1.063 170 T CB -0.004 68.850 68.868 -0.024 0.000 0.948 170 T HN 0.415 nan 8.240 nan 0.000 0.506 171 L N -0.670 120.496 121.223 -0.094 0.000 4.179 171 L HA -0.211 4.129 4.340 -0.000 0.000 0.418 171 L C 0.733 177.588 176.870 -0.025 0.000 1.168 171 L CA 0.491 55.259 54.840 -0.120 0.000 0.972 171 L CB -2.831 39.201 42.059 -0.044 0.000 2.005 171 L HN 0.672 nan 8.230 nan 0.000 0.935 172 Q N 0.579 120.369 119.800 -0.016 0.000 2.286 172 Q HA 0.550 4.890 4.340 -0.000 0.000 0.257 172 Q C -0.536 175.490 176.000 0.044 0.000 0.941 172 Q CA 0.244 56.069 55.803 0.037 0.000 0.912 172 Q CB 0.931 29.680 28.738 0.018 0.000 1.192 172 Q HN 0.454 nan 8.270 nan 0.000 0.410 173 Y N -1.897 118.337 120.300 -0.110 0.000 2.634 173 Y HA 0.835 5.385 4.550 -0.000 0.000 0.340 173 Y C -0.323 175.535 175.900 -0.070 0.000 1.058 173 Y CA -1.253 56.767 58.100 -0.134 0.000 1.081 173 Y CB 1.928 40.264 38.460 -0.206 0.000 1.295 173 Y HN 0.764 nan 8.280 nan 0.000 0.487 174 E N 1.238 121.449 120.200 0.017 0.000 2.347 174 E HA 0.300 4.650 4.350 -0.000 0.000 0.285 174 E C -2.241 174.367 176.600 0.015 0.000 0.925 174 E CA -0.705 55.665 56.400 -0.051 0.000 0.779 174 E CB 1.552 31.296 29.700 0.074 0.000 1.233 174 E HN 0.777 nan 8.360 nan 0.000 0.414 175 Y N 3.165 123.571 120.300 0.177 0.000 2.309 175 Y HA 0.414 4.964 4.550 -0.000 0.000 0.327 175 Y C 0.362 176.338 175.900 0.125 0.000 1.172 175 Y CA -0.328 57.882 58.100 0.182 0.000 1.280 175 Y CB 1.039 39.600 38.460 0.168 0.000 1.234 175 Y HN 0.382 nan 8.280 nan 0.000 0.512 176 I N 5.207 125.966 120.570 0.314 0.000 2.497 176 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 176 I C -2.661 173.571 176.117 0.192 0.000 1.060 176 I CA -2.419 58.995 61.300 0.189 0.000 1.071 176 I CB 2.019 40.109 38.000 0.150 0.000 1.216 176 I HN 0.313 nan 8.210 nan 0.000 0.442 177 P HA 0.051 nan 4.420 nan 0.000 0.268 177 P C -0.985 176.406 177.300 0.152 0.000 1.204 177 P CA 0.194 63.375 63.100 0.134 0.000 0.768 177 P CB 0.322 32.067 31.700 0.075 0.000 0.842 178 F N 5.277 125.255 119.950 0.047 0.000 2.436 178 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 178 F C -2.160 173.656 175.800 0.028 0.000 1.113 178 F CA -2.793 55.230 58.000 0.038 0.000 1.022 178 F CB 1.090 40.121 39.000 0.053 0.000 1.128 178 F HN 0.244 nan 8.300 nan 0.000 0.466 179 P HA 0.073 nan 4.420 nan 0.000 0.265 179 P C -0.269 177.089 177.300 0.096 0.000 1.193 179 P CA 0.075 63.100 63.100 -0.124 0.000 0.765 179 P CB 0.661 32.197 31.700 -0.272 0.000 0.823 180 K N 1.751 122.208 120.400 0.095 0.000 2.365 180 K HA -0.079 4.241 4.320 -0.000 0.000 0.199 180 K C 0.926 177.596 176.600 0.116 0.000 1.045 180 K CA 1.099 57.460 56.287 0.125 0.000 0.962 180 K CB -0.023 32.527 32.500 0.083 0.000 0.759 180 K HN 0.612 nan 8.250 nan 0.000 0.469 181 D N 0.317 120.768 120.400 0.085 0.000 2.340 181 D HA -0.016 4.624 4.640 -0.000 0.000 0.217 181 D C 0.008 176.385 176.300 0.127 0.000 1.081 181 D CA 0.035 54.089 54.000 0.089 0.000 0.842 181 D CB 0.244 41.079 40.800 0.059 0.000 0.934 181 D HN -0.182 nan 8.370 nan 0.000 0.511 182 V N 0.873 120.883 119.914 0.161 0.000 2.384 182 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 182 V C 0.102 176.430 176.094 0.391 0.000 1.020 182 V CA -0.800 61.652 62.300 0.255 0.000 0.850 182 V CB 1.626 33.529 31.823 0.135 0.000 0.987 182 V HN -0.005 nan 8.190 nan 0.000 0.436 183 S N 3.212 119.090 115.700 0.298 0.000 2.489 183 S HA 0.538 5.008 4.470 -0.000 0.000 0.291 183 S C -0.136 174.596 174.600 0.219 0.000 1.151 183 S CA -0.510 57.827 58.200 0.228 0.000 1.082 183 S CB 1.766 65.064 63.200 0.164 0.000 1.019 183 S HN 0.489 nan 8.310 nan 0.000 0.492 184 V N 3.708 123.684 119.914 0.103 0.000 2.427 184 V HA 0.199 4.319 4.120 -0.000 0.000 0.268 184 V C 0.210 176.374 176.094 0.116 0.000 1.046 184 V CA -0.465 61.882 62.300 0.078 0.000 0.970 184 V CB 0.810 32.589 31.823 -0.073 0.000 1.001 184 V HN 0.669 nan 8.190 nan 0.000 0.476 185 L N 8.042 129.364 121.223 0.166 0.000 2.261 185 L HA 0.566 4.906 4.340 -0.000 0.000 0.289 185 L C -0.169 176.833 176.870 0.220 0.000 1.059 185 L CA -0.154 54.809 54.840 0.206 0.000 0.816 185 L CB 1.165 43.341 42.059 0.195 0.000 1.191 185 L HN 0.615 nan 8.230 nan 0.000 0.431 186 V N 6.167 126.224 119.914 0.238 0.000 2.439 186 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 186 V C -0.323 175.927 176.094 0.260 0.000 1.039 186 V CA -0.416 62.006 62.300 0.203 0.000 0.913 186 V CB 1.387 33.319 31.823 0.182 0.000 0.983 186 V HN 0.799 nan 8.190 nan 0.000 0.460 187 F N 5.784 125.662 119.950 -0.119 0.000 2.612 187 F HA 0.478 5.005 4.527 -0.000 0.000 0.332 187 F C -1.037 174.633 175.800 -0.216 0.000 1.167 187 F CA -0.857 56.983 58.000 -0.267 0.000 0.970 187 F CB 1.103 39.592 39.000 -0.851 0.000 1.234 187 F HN 0.557 nan 8.300 nan 0.000 0.453 188 Y N 5.717 125.735 120.300 -0.471 0.000 2.383 188 Y HA 0.235 4.785 4.550 -0.000 0.000 0.344 188 Y C 1.391 177.039 175.900 -0.419 0.000 0.986 188 Y CA -0.276 57.645 58.100 -0.297 0.000 1.175 188 Y CB 1.321 39.706 38.460 -0.124 0.000 1.152 188 Y HN 0.746 nan 8.280 nan 0.000 0.511 189 T N 1.330 115.543 114.554 -0.567 0.000 2.881 189 T HA 0.035 4.385 4.350 -0.000 0.000 0.270 189 T C 1.518 175.826 174.700 -0.653 0.000 1.068 189 T CA 0.918 62.761 62.100 -0.430 0.000 1.131 189 T CB -0.705 68.030 68.868 -0.221 0.000 0.871 189 T HN 1.554 nan 8.240 nan 0.000 0.479 190 G N 0.257 108.190 108.800 -1.446 0.000 2.137 190 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 190 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 190 G C -0.058 174.423 174.900 -0.698 0.000 1.002 190 G CA -0.066 44.451 45.100 -0.972 0.000 0.702 190 G HN 0.848 nan 8.290 nan 0.000 0.515 191 V N -0.296 119.150 119.914 -0.780 0.000 2.444 191 V HA 0.876 4.996 4.120 -0.000 0.000 0.294 191 V C 0.505 176.405 176.094 -0.323 0.000 1.022 191 V CA -0.062 61.755 62.300 -0.805 0.000 0.850 191 V CB 1.129 32.398 31.823 -0.924 0.000 0.992 191 V HN 0.804 nan 8.190 nan 0.000 0.426 195 L N 1.244 122.387 121.223 -0.133 0.000 2.633 195 L HA 0.730 5.070 4.340 -0.000 0.000 0.235 195 L C 2.826 179.478 176.870 -0.365 0.000 1.163 195 L CA 2.301 57.014 54.840 -0.211 0.000 0.859 195 L CB -1.718 40.212 42.059 -0.216 0.000 0.973 195 L HN 1.133 nan 8.230 nan 0.000 0.451 196 A N -1.082 121.529 122.820 -0.349 0.000 1.940 196 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 196 A C 2.746 180.213 177.584 -0.195 0.000 1.176 196 A CA 1.922 53.713 52.037 -0.410 0.000 0.631 196 A CB -0.606 18.343 19.000 -0.085 0.000 0.814 196 A HN 0.596 nan 8.150 nan 0.000 0.446 197 S N 0.114 115.745 115.700 -0.116 0.000 2.345 197 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 197 S C 2.452 177.035 174.600 -0.029 0.000 1.031 197 S CA 1.809 59.981 58.200 -0.047 0.000 0.996 197 S CB -0.438 62.734 63.200 -0.047 0.000 0.882 197 S HN 0.923 nan 8.310 nan 0.000 0.445 198 S N 1.553 117.204 115.700 -0.082 0.000 2.402 198 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 198 S C 1.616 176.162 174.600 -0.090 0.000 1.021 198 S CA 0.801 58.958 58.200 -0.072 0.000 0.974 198 S CB -0.384 62.769 63.200 -0.078 0.000 0.800 198 S HN 0.337 nan 8.310 nan 0.000 0.484 199 E N 0.539 120.631 120.200 -0.179 0.000 2.106 199 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 199 E C 1.725 178.310 176.600 -0.025 0.000 0.984 199 E CA 1.083 57.379 56.400 -0.172 0.000 0.806 199 E CB -0.565 28.833 29.700 -0.504 0.000 0.750 199 E HN 0.790 nan 8.360 nan 0.000 0.458 200 Y N 1.506 121.768 120.300 -0.062 0.000 2.145 200 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 200 Y C 2.330 178.163 175.900 -0.112 0.000 1.145 200 Y CA 1.815 59.915 58.100 0.001 0.000 1.148 200 Y CB -0.291 38.183 38.460 0.024 0.000 0.981 200 Y HN 0.025 nan 8.280 nan 0.000 0.507 201 A N 0.009 122.854 122.820 0.042 0.000 1.933 201 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 201 A C 2.124 179.635 177.584 -0.122 0.000 1.175 201 A CA 1.749 53.756 52.037 -0.049 0.000 0.628 201 A CB -0.583 18.417 19.000 -0.000 0.000 0.814 201 A HN 0.483 nan 8.150 nan 0.000 0.444 202 E N -0.028 120.110 120.200 -0.103 0.000 2.058 202 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 202 E C 2.302 178.813 176.600 -0.150 0.000 0.997 202 E CA 0.914 57.258 56.400 -0.093 0.000 0.801 202 E CB -0.320 29.346 29.700 -0.057 0.000 0.746 202 E HN 0.382 nan 8.360 nan 0.000 0.450 203 R N 0.846 121.183 120.500 -0.272 0.000 2.070 203 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 203 R C 2.344 178.497 176.300 -0.245 0.000 1.137 203 R CA 1.176 57.055 56.100 -0.368 0.000 0.945 203 R CB -0.838 29.204 30.300 -0.430 0.000 0.845 203 R HN 0.170 nan 8.270 nan 0.000 0.430 204 K N 0.665 120.731 120.400 -0.557 0.000 2.044 204 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 204 K C 2.255 178.762 176.600 -0.154 0.000 1.049 204 K CA 1.762 57.680 56.287 -0.615 0.000 0.927 204 K CB -0.075 31.950 32.500 -0.792 0.000 0.713 204 K HN 0.030 nan 8.250 nan 0.000 0.443 205 R N 0.537 120.973 120.500 -0.107 0.000 2.066 205 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 205 R C 2.231 178.569 176.300 0.062 0.000 1.131 205 R CA 1.698 57.793 56.100 -0.008 0.000 0.955 205 R CB -0.254 30.041 30.300 -0.009 0.000 0.851 205 R HN 0.236 nan 8.270 nan 0.000 0.432 206 I N 0.799 121.398 120.570 0.048 0.000 2.394 206 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 206 I C 2.518 178.782 176.117 0.244 0.000 1.136 206 I CA 1.120 62.462 61.300 0.069 0.000 1.425 206 I CB -0.238 37.734 38.000 -0.047 0.000 1.079 206 I HN 0.294 nan 8.210 nan 0.000 0.425 207 A N 0.474 123.462 122.820 0.281 0.000 1.898 207 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 207 A C 2.208 180.024 177.584 0.387 0.000 1.181 207 A CA 1.467 53.772 52.037 0.446 0.000 0.620 207 A CB -0.474 18.796 19.000 0.450 0.000 0.819 207 A HN 0.411 nan 8.150 nan 0.000 0.442 208 E N -0.459 119.892 120.200 0.253 0.000 2.072 208 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 208 E C 1.985 178.684 176.600 0.165 0.000 0.985 208 E CA 1.181 57.696 56.400 0.192 0.000 0.801 208 E CB -0.145 29.635 29.700 0.133 0.000 0.750 208 E HN 0.730 nan 8.360 nan 0.000 0.452 209 E N 0.375 120.681 120.200 0.175 0.000 2.110 209 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 209 E C 2.109 178.785 176.600 0.126 0.000 0.988 209 E CA 1.033 57.526 56.400 0.155 0.000 0.804 209 E CB 0.117 29.955 29.700 0.229 0.000 0.745 209 E HN 0.024 nan 8.360 nan 0.000 0.458 210 S N 0.411 116.226 115.700 0.191 0.000 2.368 210 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 210 S C 1.890 176.414 174.600 -0.126 0.000 1.029 210 S CA 0.641 58.859 58.200 0.030 0.000 0.988 210 S CB -0.101 63.131 63.200 0.054 0.000 0.838 210 S HN 0.224 nan 8.310 nan 0.000 0.462 211 L N 0.806 122.027 121.223 -0.003 0.000 2.191 211 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 211 L C 2.640 179.517 176.870 0.012 0.000 1.103 211 L CA 1.027 55.874 54.840 0.012 0.000 0.769 211 L CB -0.302 41.850 42.059 0.154 0.000 0.908 211 L HN 0.219 nan 8.230 nan 0.000 0.438 212 R N -0.369 120.147 120.500 0.027 0.000 2.119 212 R HA -0.009 4.331 4.340 -0.000 0.000 0.222 212 R C 2.247 178.539 176.300 -0.013 0.000 1.088 212 R CA 0.851 56.963 56.100 0.020 0.000 0.984 212 R CB -0.105 30.217 30.300 0.036 0.000 0.884 212 R HN 0.313 nan 8.270 nan 0.000 0.447 213 I N 1.012 121.558 120.570 -0.039 0.000 2.142 213 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 213 I C 2.062 178.138 176.117 -0.069 0.000 1.078 213 I CA 1.402 62.662 61.300 -0.066 0.000 1.343 213 I CB -0.140 37.797 38.000 -0.106 0.000 1.046 213 I HN 0.121 nan 8.210 nan 0.000 0.405 214 L N 0.468 121.636 121.223 -0.093 0.000 2.362 214 L HA -0.001 4.338 4.340 -0.000 0.000 0.219 214 L C 1.416 178.259 176.870 -0.044 0.000 1.134 214 L CA 0.676 55.463 54.840 -0.087 0.000 0.807 214 L CB -1.008 40.966 42.059 -0.142 0.000 0.927 214 L HN 0.558 nan 8.230 nan 0.000 0.447 215 G N 1.285 110.069 108.800 -0.027 0.000 2.295 215 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 215 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 215 G C 0.020 174.922 174.900 0.004 0.000 1.055 215 G CA 0.240 45.336 45.100 -0.006 0.000 0.922 215 G HN 0.394 nan 8.290 nan 0.000 0.503 216 K N -1.281 119.127 120.400 0.013 0.000 2.395 216 K HA 0.710 5.030 4.320 -0.000 0.000 0.247 216 K C 0.888 177.529 176.600 0.069 0.000 0.973 216 K CA -0.088 56.219 56.287 0.034 0.000 0.828 216 K CB 1.574 34.092 32.500 0.031 0.000 1.272 216 K HN 0.232 nan 8.250 nan 0.000 0.439 217 E N 0.428 120.672 120.200 0.074 0.000 2.452 217 E HA 0.027 4.377 4.350 -0.000 0.000 0.197 217 E C 0.425 177.133 176.600 0.181 0.000 1.022 217 E CA 0.483 56.941 56.400 0.097 0.000 0.890 217 E CB 0.764 30.480 29.700 0.028 0.000 0.918 217 E HN 0.459 nan 8.360 nan 0.000 0.496 218 S N -1.410 114.389 115.700 0.164 0.000 2.552 218 S HA 0.306 4.776 4.470 -0.000 0.000 0.272 218 S C 0.813 175.515 174.600 0.171 0.000 1.150 218 S CA 0.379 58.686 58.200 0.178 0.000 0.849 218 S CB 1.243 64.504 63.200 0.102 0.000 1.113 218 S HN 0.546 nan 8.310 nan 0.000 0.458 219 S N 1.856 117.644 115.700 0.147 0.000 2.547 219 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 219 S C 1.630 176.258 174.600 0.045 0.000 0.980 219 S CA 0.783 59.074 58.200 0.152 0.000 0.941 219 S CB -0.433 62.674 63.200 -0.155 0.000 0.763 219 S HN 0.607 nan 8.310 nan 0.000 0.532 220 K N 1.609 121.988 120.400 -0.034 0.000 2.103 220 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 220 K C 1.912 178.541 176.600 0.049 0.000 1.048 220 K CA 1.634 57.891 56.287 -0.049 0.000 0.930 220 K CB -0.681 31.755 32.500 -0.106 0.000 0.716 220 K HN 0.848 nan 8.250 nan 0.000 0.444 221 E N -0.203 120.037 120.200 0.065 0.000 2.442 221 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 221 E C 0.126 176.771 176.600 0.075 0.000 1.030 221 E CA -0.038 56.402 56.400 0.066 0.000 0.869 221 E CB 0.349 30.081 29.700 0.053 0.000 0.857 221 E HN 0.104 nan 8.360 nan 0.000 0.505 222 V N 2.292 122.272 119.914 0.110 0.000 2.546 222 V HA 0.112 4.232 4.120 -0.000 0.000 0.284 222 V C 0.434 176.587 176.094 0.099 0.000 1.050 222 V CA -0.057 62.312 62.300 0.115 0.000 0.981 222 V CB 1.453 33.412 31.823 0.225 0.000 0.990 222 V HN 0.142 nan 8.190 nan 0.000 0.474 223 T N 1.970 116.566 114.554 0.069 0.000 2.844 223 T HA 0.190 4.540 4.350 -0.000 0.000 0.274 223 T C 1.024 175.758 174.700 0.057 0.000 0.991 223 T CA -0.348 61.786 62.100 0.058 0.000 0.983 223 T CB 1.592 70.484 68.868 0.040 0.000 1.310 223 T HN 0.510 nan 8.240 nan 0.000 0.596 224 E N 0.186 120.414 120.200 0.048 0.000 2.072 224 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 224 E C 2.721 179.340 176.600 0.032 0.000 0.982 224 E CA 1.644 58.071 56.400 0.045 0.000 0.803 224 E CB -0.936 28.788 29.700 0.039 0.000 0.755 224 E HN 0.658 nan 8.360 nan 0.000 0.453 225 K N 1.113 121.527 120.400 0.023 0.000 2.103 225 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 225 K C 1.867 178.469 176.600 0.004 0.000 1.048 225 K CA 1.969 58.264 56.287 0.012 0.000 0.930 225 K CB -1.049 31.457 32.500 0.009 0.000 0.716 225 K HN 0.381 nan 8.250 nan 0.000 0.444 226 D N 0.576 120.978 120.400 0.003 0.000 2.084 226 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 226 D C 2.068 178.351 176.300 -0.028 0.000 0.985 226 D CA 1.254 55.242 54.000 -0.020 0.000 0.826 226 D CB -0.247 40.541 40.800 -0.021 0.000 0.978 226 D HN 0.366 nan 8.370 nan 0.000 0.456 227 L N 0.798 122.027 121.223 0.009 0.000 2.129 227 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 227 L C 2.433 179.316 176.870 0.022 0.000 1.087 227 L CA 1.436 56.296 54.840 0.034 0.000 0.757 227 L CB -0.596 41.519 42.059 0.093 0.000 0.896 227 L HN 0.104 nan 8.230 nan 0.000 0.434 228 G N -0.705 108.104 108.800 0.015 0.000 2.650 228 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 228 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 228 G C 1.756 176.651 174.900 -0.008 0.000 1.136 228 G CA 0.800 45.906 45.100 0.009 0.000 0.789 228 G HN 0.414 nan 8.290 nan 0.000 0.536 229 K N 0.164 120.550 120.400 -0.022 0.000 2.418 229 K HA 0.499 4.819 4.320 -0.000 0.000 0.195 229 K C 0.926 177.492 176.600 -0.056 0.000 1.035 229 K CA 0.092 56.356 56.287 -0.038 0.000 1.003 229 K CB -0.272 32.201 32.500 -0.045 0.000 0.793 229 K HN 0.370 nan 8.250 nan 0.000 0.494 230 L N 1.794 122.987 121.223 -0.050 0.000 2.375 230 L HA 0.314 4.654 4.340 -0.000 0.000 0.271 230 L C -2.033 174.816 176.870 -0.035 0.000 1.107 230 L CA -2.333 52.472 54.840 -0.058 0.000 0.806 230 L CB 1.426 43.473 42.059 -0.020 0.000 1.146 230 L HN 0.156 nan 8.230 nan 0.000 0.447 231 P HA 0.190 nan 4.420 nan 0.000 0.274 231 P C -2.349 174.972 177.300 0.034 0.000 1.256 231 P CA -1.440 61.639 63.100 -0.035 0.000 0.795 231 P CB 0.153 31.798 31.700 -0.092 0.000 1.038 232 P HA -0.190 nan 4.420 nan 0.000 0.213 232 P C 1.756 179.044 177.300 -0.019 0.000 1.176 232 P CA 1.198 64.301 63.100 0.005 0.000 0.919 232 P CB -0.220 31.472 31.700 -0.014 0.000 0.791 233 L N -1.955 119.236 121.223 -0.053 0.000 2.109 233 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 233 L C 2.192 178.880 176.870 -0.302 0.000 1.086 233 L CA 1.926 56.595 54.840 -0.285 0.000 0.760 233 L CB -1.188 40.655 42.059 -0.359 0.000 0.910 233 L HN -0.004 nan 8.230 nan 0.000 0.437 234 H N -1.008 117.996 119.070 -0.111 0.000 2.387 234 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 234 H C 2.353 177.753 175.328 0.119 0.000 1.099 234 H CA 1.829 57.902 56.048 0.042 0.000 1.315 234 H CB -0.092 29.696 29.762 0.042 0.000 1.380 234 H HN 0.235 nan 8.280 nan 0.000 0.513 235 R N 0.930 121.538 120.500 0.179 0.000 2.073 235 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 235 R C 2.174 178.585 176.300 0.185 0.000 1.120 235 R CA 1.073 57.276 56.100 0.170 0.000 0.967 235 R CB -0.007 30.351 30.300 0.096 0.000 0.862 235 R HN 0.229 nan 8.270 nan 0.000 0.436 236 K N -0.025 120.425 120.400 0.084 0.000 2.044 236 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 236 K C 2.026 178.803 176.600 0.294 0.000 1.049 236 K CA 1.747 58.091 56.287 0.095 0.000 0.927 236 K CB -0.230 32.217 32.500 -0.087 0.000 0.713 236 K HN 0.212 nan 8.250 nan 0.000 0.443 237 F N -0.853 119.185 119.950 0.147 0.000 2.163 237 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 237 F C 2.265 178.310 175.800 0.408 0.000 1.094 237 F CA 0.215 58.325 58.000 0.182 0.000 1.290 237 F CB -0.135 38.830 39.000 -0.059 0.000 1.017 237 F HN 0.048 nan 8.300 nan 0.000 0.483 238 F N 0.526 120.725 119.950 0.414 0.000 2.234 238 F HA -0.141 4.386 4.527 -0.000 0.000 0.296 238 F C 2.490 178.430 175.800 0.233 0.000 1.089 238 F CA 1.025 59.209 58.000 0.307 0.000 1.343 238 F CB -0.340 38.792 39.000 0.220 0.000 1.040 238 F HN -0.250 nan 8.300 nan 0.000 0.498 239 S N -0.418 115.522 115.700 0.400 0.000 2.383 239 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 239 S C 1.743 176.451 174.600 0.180 0.000 1.030 239 S CA 1.578 59.935 58.200 0.261 0.000 1.002 239 S CB -0.819 62.514 63.200 0.221 0.000 0.829 239 S HN 0.658 nan 8.310 nan 0.000 0.467 240 Y N 2.131 122.515 120.300 0.140 0.000 2.145 240 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 240 Y C 1.871 177.720 175.900 -0.084 0.000 1.145 240 Y CA 1.330 59.464 58.100 0.057 0.000 1.148 240 Y CB -0.498 38.036 38.460 0.124 0.000 0.981 240 Y HN 0.165 nan 8.280 nan 0.000 0.507 241 I N -0.585 119.821 120.570 -0.273 0.000 2.264 241 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 241 I C 2.235 178.094 176.117 -0.430 0.000 1.111 241 I CA 1.316 62.308 61.300 -0.513 0.000 1.382 241 I CB -0.489 37.160 38.000 -0.587 0.000 1.060 241 I HN 0.181 nan 8.210 nan 0.000 0.418 242 V N 0.624 120.390 119.914 -0.246 0.000 2.453 242 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 242 V C 2.523 178.553 176.094 -0.106 0.000 1.048 242 V CA 1.646 63.887 62.300 -0.098 0.000 1.049 242 V CB -0.627 31.234 31.823 0.063 0.000 0.672 242 V HN 0.353 nan 8.190 nan 0.000 0.457 243 R N -0.454 119.959 120.500 -0.146 0.000 2.092 243 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 243 R C 2.366 178.540 176.300 -0.210 0.000 1.119 243 R CA 1.115 57.134 56.100 -0.135 0.000 0.970 243 R CB -0.259 29.982 30.300 -0.099 0.000 0.864 243 R HN 0.472 nan 8.270 nan 0.000 0.440 244 E N 0.816 120.759 120.200 -0.428 0.000 2.038 244 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 244 E C 1.685 178.196 176.600 -0.149 0.000 1.000 244 E CA 1.152 57.328 56.400 -0.374 0.000 0.803 244 E CB -0.246 29.107 29.700 -0.579 0.000 0.750 244 E HN 0.262 nan 8.360 nan 0.000 0.448 245 N N 0.647 119.278 118.700 -0.114 0.000 2.137 245 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 245 N C 1.672 177.270 175.510 0.148 0.000 1.017 245 N CA 1.424 54.532 53.050 0.097 0.000 0.859 245 N CB -0.355 38.172 38.487 0.065 0.000 1.002 245 N HN 0.166 nan 8.380 nan 0.000 0.428 246 A N 1.145 123.992 122.820 0.045 0.000 1.898 246 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 246 A C 2.277 179.864 177.584 0.006 0.000 1.181 246 A CA 1.031 53.085 52.037 0.029 0.000 0.620 246 A CB -0.375 18.632 19.000 0.012 0.000 0.819 246 A HN 0.210 nan 8.150 nan 0.000 0.442 247 R N -0.601 119.894 120.500 -0.008 0.000 2.091 247 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 247 R C 2.063 178.372 176.300 0.014 0.000 1.136 247 R CA 1.500 57.599 56.100 -0.002 0.000 0.959 247 R CB -0.605 29.689 30.300 -0.010 0.000 0.856 247 R HN 0.396 nan 8.270 nan 0.000 0.437 248 V N 1.630 121.568 119.914 0.039 0.000 2.287 248 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 248 V C 2.314 178.429 176.094 0.035 0.000 1.053 248 V CA 1.817 64.168 62.300 0.085 0.000 1.027 248 V CB -0.457 31.469 31.823 0.172 0.000 0.646 248 V HN 0.325 nan 8.190 nan 0.000 0.447 249 L N -0.320 120.880 121.223 -0.039 0.000 2.131 249 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 249 L C 2.693 179.480 176.870 -0.137 0.000 1.092 249 L CA 1.528 56.270 54.840 -0.164 0.000 0.759 249 L CB -0.568 41.372 42.059 -0.198 0.000 0.903 249 L HN 0.322 nan 8.230 nan 0.000 0.435 250 E N -0.630 119.527 120.200 -0.071 0.000 2.216 250 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 250 E C 2.126 178.696 176.600 -0.050 0.000 0.988 250 E CA 0.720 57.085 56.400 -0.058 0.000 0.834 250 E CB 0.001 29.683 29.700 -0.030 0.000 0.772 250 E HN 0.361 nan 8.360 nan 0.000 0.479 251 V N 0.716 120.613 119.914 -0.028 0.000 2.358 251 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 251 V C 2.565 178.633 176.094 -0.043 0.000 1.047 251 V CA 2.206 64.500 62.300 -0.009 0.000 1.035 251 V CB -0.596 31.251 31.823 0.040 0.000 0.658 251 V HN 0.292 nan 8.190 nan 0.000 0.452 252 R N 0.367 120.809 120.500 -0.097 0.000 2.094 252 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 252 R C 2.054 178.250 176.300 -0.173 0.000 1.137 252 R CA 2.429 58.408 56.100 -0.200 0.000 0.943 252 R CB -0.455 29.565 30.300 -0.467 0.000 0.850 252 R HN 0.483 nan 8.270 nan 0.000 0.433 253 D N -0.039 120.265 120.400 -0.160 0.000 2.123 253 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 253 D C 1.694 177.938 176.300 -0.094 0.000 0.992 253 D CA 1.718 55.643 54.000 -0.125 0.000 0.833 253 D CB -0.287 40.451 40.800 -0.105 0.000 0.954 253 D HN 0.464 nan 8.370 nan 0.000 0.455 254 A N 0.342 123.114 122.820 -0.080 0.000 1.930 254 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 254 A C 2.241 179.774 177.584 -0.085 0.000 1.176 254 A CA 0.467 52.461 52.037 -0.073 0.000 0.632 254 A CB -0.568 18.397 19.000 -0.058 0.000 0.819 254 A HN 0.204 nan 8.150 nan 0.000 0.445 255 L N -0.972 120.204 121.223 -0.077 0.000 2.217 255 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 255 L C 2.343 179.164 176.870 -0.081 0.000 1.107 255 L CA 1.463 56.253 54.840 -0.083 0.000 0.783 255 L CB -0.281 41.761 42.059 -0.028 0.000 0.919 255 L HN 0.411 nan 8.230 nan 0.000 0.442 256 K N -0.739 119.616 120.400 -0.075 0.000 2.167 256 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 256 K C 1.846 178.406 176.600 -0.066 0.000 1.052 256 K CA 0.865 57.113 56.287 -0.065 0.000 0.956 256 K CB 0.150 32.605 32.500 -0.075 0.000 0.735 256 K HN 0.037 nan 8.250 nan 0.000 0.451 257 E N -0.561 119.595 120.200 -0.074 0.000 2.482 257 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 257 E C 1.024 177.576 176.600 -0.080 0.000 1.047 257 E CA 0.479 56.837 56.400 -0.069 0.000 0.869 257 E CB 0.170 29.831 29.700 -0.065 0.000 0.836 257 E HN 0.638 nan 8.360 nan 0.000 0.520 258 G N 1.607 110.347 108.800 -0.100 0.000 2.155 258 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 258 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 258 G C 0.184 174.993 174.900 -0.150 0.000 0.983 258 G CA 0.362 45.385 45.100 -0.129 0.000 0.676 258 G HN 0.456 nan 8.290 nan 0.000 0.528 259 D N 0.226 120.547 120.400 -0.131 0.000 2.416 259 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 259 D C 1.472 177.667 176.300 -0.175 0.000 1.250 259 D CA -0.524 53.395 54.000 -0.134 0.000 0.967 259 D CB 0.192 40.937 40.800 -0.091 0.000 1.059 259 D HN 0.111 nan 8.370 nan 0.000 0.512 260 I N 3.748 124.158 120.570 -0.267 0.000 2.617 260 I HA -0.112 4.058 4.170 -0.000 0.000 0.256 260 I C 2.229 178.169 176.117 -0.296 0.000 1.167 260 I CA 1.424 62.513 61.300 -0.352 0.000 1.469 260 I CB -0.072 37.578 38.000 -0.583 0.000 1.098 260 I HN 0.435 nan 8.210 nan 0.000 0.436 261 E N 0.213 120.262 120.200 -0.251 0.000 2.118 261 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 261 E C 2.454 179.044 176.600 -0.015 0.000 0.992 261 E CA 1.666 58.020 56.400 -0.076 0.000 0.804 261 E CB -0.979 28.707 29.700 -0.024 0.000 0.741 261 E HN 0.371 nan 8.360 nan 0.000 0.458 262 K N -0.467 119.909 120.400 -0.040 0.000 2.103 262 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 262 K C 2.399 178.997 176.600 -0.003 0.000 1.052 262 K CA 1.058 57.336 56.287 -0.015 0.000 0.945 262 K CB -0.632 31.850 32.500 -0.029 0.000 0.722 262 K HN 0.387 nan 8.250 nan 0.000 0.443 263 V N 0.481 120.382 119.914 -0.022 0.000 2.343 263 V HA -0.088 4.032 4.120 -0.000 0.000 0.247 263 V C 2.660 178.785 176.094 0.052 0.000 1.051 263 V CA 2.227 64.531 62.300 0.007 0.000 1.036 263 V CB -1.047 30.767 31.823 -0.015 0.000 0.654 263 V HN 0.680 nan 8.190 nan 0.000 0.451 264 G N -0.518 108.320 108.800 0.063 0.000 2.402 264 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 264 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 264 G C 1.658 176.623 174.900 0.108 0.000 1.162 264 G CA 0.721 45.892 45.100 0.119 0.000 0.777 264 G HN 0.458 nan 8.290 nan 0.000 0.539 265 K N -0.183 120.271 120.400 0.090 0.000 2.147 265 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 265 K C 2.336 178.990 176.600 0.089 0.000 1.049 265 K CA 0.754 57.094 56.287 0.089 0.000 0.936 265 K CB -0.181 32.360 32.500 0.069 0.000 0.722 265 K HN 0.329 nan 8.250 nan 0.000 0.446 266 I N 0.858 121.472 120.570 0.073 0.000 2.439 266 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 266 I C 1.907 178.076 176.117 0.088 0.000 1.139 266 I CA 0.881 62.223 61.300 0.070 0.000 1.438 266 I CB -0.084 37.944 38.000 0.047 0.000 1.085 266 I HN 0.125 nan 8.210 nan 0.000 0.427 267 L N -0.216 121.064 121.223 0.096 0.000 2.072 267 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 267 L C 2.581 179.520 176.870 0.115 0.000 1.079 267 L CA 1.376 56.278 54.840 0.103 0.000 0.752 267 L CB -1.021 41.103 42.059 0.107 0.000 0.906 267 L HN 0.222 nan 8.230 nan 0.000 0.436 268 T N -0.888 113.744 114.554 0.130 0.000 2.708 268 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 268 T C 1.920 176.776 174.700 0.261 0.000 1.037 268 T CA 1.951 64.157 62.100 0.176 0.000 1.146 268 T CB -0.291 68.701 68.868 0.206 0.000 0.865 268 T HN 0.326 nan 8.240 nan 0.000 0.435 269 T N 2.099 116.789 114.554 0.227 0.000 2.699 269 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 269 T C 2.343 177.172 174.700 0.214 0.000 1.036 269 T CA 1.344 63.585 62.100 0.234 0.000 1.147 269 T CB -0.578 68.379 68.868 0.148 0.000 0.862 269 T HN 0.451 nan 8.240 nan 0.000 0.446 270 A N 0.799 123.712 122.820 0.155 0.000 1.930 270 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 270 A C 2.002 179.655 177.584 0.115 0.000 1.175 270 A CA 2.119 54.242 52.037 0.144 0.000 0.627 270 A CB -0.888 18.179 19.000 0.112 0.000 0.815 270 A HN 0.666 nan 8.150 nan 0.000 0.443 271 H N -1.783 117.254 119.070 -0.055 0.000 2.352 271 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 271 H C 1.602 176.747 175.328 -0.304 0.000 1.097 271 H CA 2.177 58.063 56.048 -0.269 0.000 1.311 271 H CB -0.330 29.113 29.762 -0.531 0.000 1.377 271 H HN 0.683 nan 8.280 nan 0.000 0.504 272 W N 0.008 121.306 121.300 -0.003 0.000 2.800 272 W HA 0.026 4.686 4.660 0.000 0.000 0.249 272 W C 1.951 178.459 176.519 -0.019 0.000 1.294 272 W CA 0.247 57.566 57.345 -0.044 0.000 1.402 272 W CB 0.316 29.808 29.460 0.053 0.000 1.126 272 W HN 0.259 nan 8.180 nan 0.000 0.652 273 D N 0.347 120.873 120.400 0.210 0.000 2.144 273 D HA -0.102 4.538 4.640 -0.000 0.000 0.207 273 D C 2.163 178.524 176.300 0.101 0.000 0.970 273 D CA 1.025 55.169 54.000 0.240 0.000 0.853 273 D CB -0.332 40.681 40.800 0.355 0.000 1.007 273 D HN 0.063 nan 8.370 nan 0.000 0.469 274 L N 0.543 121.739 121.223 -0.046 0.000 2.021 274 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 274 L C 2.562 179.268 176.870 -0.274 0.000 1.074 274 L CA 1.701 56.328 54.840 -0.355 0.000 0.760 274 L CB -0.384 41.492 42.059 -0.307 0.000 0.889 274 L HN 0.037 nan 8.230 nan 0.000 0.433 275 A N -0.974 121.680 122.820 -0.276 0.000 1.841 275 A HA -0.180 4.140 4.320 -0.000 0.000 0.214 275 A C 2.224 179.810 177.584 0.004 0.000 1.195 275 A CA 1.498 53.428 52.037 -0.179 0.000 0.611 275 A CB -0.393 18.506 19.000 -0.168 0.000 0.835 275 A HN 0.343 nan 8.150 nan 0.000 0.443 276 E N -0.113 120.146 120.200 0.098 0.000 2.076 276 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 276 E C 1.556 178.218 176.600 0.104 0.000 0.979 276 E CA 0.958 57.428 56.400 0.117 0.000 0.807 276 E CB -0.210 29.574 29.700 0.140 0.000 0.761 276 E HN 0.609 nan 8.360 nan 0.000 0.454 277 N N -0.516 118.255 118.700 0.119 0.000 2.420 277 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 277 N C 1.774 177.414 175.510 0.216 0.000 1.033 277 N CA 0.417 53.572 53.050 0.176 0.000 0.879 277 N CB -0.545 38.082 38.487 0.233 0.000 1.071 277 N HN 0.099 nan 8.380 nan 0.000 0.437 278 Y N 1.607 121.820 120.300 -0.145 0.000 2.509 278 Y HA 0.097 4.646 4.550 -0.000 0.000 0.293 278 Y C 0.206 175.928 175.900 -0.297 0.000 1.133 278 Y CA 0.569 58.444 58.100 -0.374 0.000 1.283 278 Y CB 0.066 37.968 38.460 -0.931 0.000 1.001 278 Y HN -0.036 nan 8.280 nan 0.000 0.555 279 R N -1.014 119.433 120.500 -0.088 0.000 3.422 279 R HA -0.166 4.174 4.340 -0.000 0.000 0.267 279 R C 0.404 176.548 176.300 -0.260 0.000 1.074 279 R CA 0.653 56.703 56.100 -0.084 0.000 0.718 279 R CB -2.142 28.200 30.300 0.071 0.000 1.157 279 R HN 0.296 nan 8.270 nan 0.000 0.440 280 V N -4.768 114.874 119.914 -0.455 0.000 3.477 280 V HA 0.279 4.399 4.120 -0.000 0.000 0.297 280 V C 0.807 176.382 176.094 -0.865 0.000 1.433 280 V CA 0.428 62.148 62.300 -0.967 0.000 1.052 280 V CB 1.345 32.769 31.823 -0.664 0.000 0.895 280 V HN 0.260 nan 8.190 nan 0.000 0.438 281 S N 0.547 115.971 115.700 -0.459 0.000 2.671 281 S HA 0.715 5.185 4.470 -0.000 0.000 0.272 281 S C 0.167 174.665 174.600 -0.171 0.000 1.174 281 S CA 0.346 58.388 58.200 -0.264 0.000 1.004 281 S CB 1.409 64.477 63.200 -0.219 0.000 1.077 281 S HN 1.292 nan 8.310 nan 0.000 0.553 282 C N -0.363 118.922 119.300 -0.025 0.000 3.332 282 C HA 0.598 5.058 4.460 -0.000 0.000 0.329 282 C C 1.375 176.434 174.990 0.114 0.000 1.434 282 C CA -0.541 58.504 59.018 0.046 0.000 1.314 282 C CB 0.376 28.137 27.740 0.035 0.000 1.664 282 C HN 1.034 nan 8.230 nan 0.000 0.457 283 E N 0.775 121.060 120.200 0.142 0.000 2.114 283 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 283 E C 1.883 178.632 176.600 0.249 0.000 1.008 283 E CA 2.501 59.036 56.400 0.225 0.000 0.810 283 E CB 0.125 29.985 29.700 0.267 0.000 0.739 283 E HN 0.817 nan 8.360 nan 0.000 0.456 284 E N 0.099 120.336 120.200 0.062 0.000 2.190 284 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 284 E C 2.388 179.152 176.600 0.274 0.000 0.978 284 E CA 0.229 56.624 56.400 -0.009 0.000 0.839 284 E CB -0.421 28.960 29.700 -0.532 0.000 0.787 284 E HN 0.352 nan 8.360 nan 0.000 0.473 285 L N 1.389 122.710 121.223 0.163 0.000 2.017 285 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 285 L C 2.102 179.085 176.870 0.188 0.000 1.073 285 L CA 1.674 56.613 54.840 0.164 0.000 0.745 285 L CB -0.452 41.675 42.059 0.113 0.000 0.894 285 L HN -0.003 nan 8.230 nan 0.000 0.432 286 D N -0.359 120.188 120.400 0.244 0.000 2.117 286 D HA -0.224 4.416 4.640 -0.000 0.000 0.197 286 D C 1.897 178.384 176.300 0.311 0.000 0.987 286 D CA 1.152 55.320 54.000 0.280 0.000 0.829 286 D CB -0.238 40.802 40.800 0.401 0.000 0.961 286 D HN 0.196 nan 8.370 nan 0.000 0.460 287 F N 0.197 120.307 119.950 0.267 0.000 2.095 287 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 287 F C 2.096 178.003 175.800 0.177 0.000 1.104 287 F CA 1.154 59.325 58.000 0.287 0.000 1.232 287 F CB -0.293 38.992 39.000 0.474 0.000 0.987 287 F HN -0.069 nan 8.300 nan 0.000 0.475 288 F N 0.464 120.573 119.950 0.265 0.000 2.095 288 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 288 F C 2.029 177.714 175.800 -0.192 0.000 1.104 288 F CA 2.012 59.957 58.000 -0.091 0.000 1.232 288 F CB -0.896 37.918 39.000 -0.310 0.000 0.987 288 F HN -0.142 nan 8.300 nan 0.000 0.475 289 V N 0.026 119.764 119.914 -0.293 0.000 2.323 289 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 289 V C 2.418 178.358 176.094 -0.257 0.000 1.041 289 V CA 1.969 64.032 62.300 -0.396 0.000 1.025 289 V CB -1.122 30.425 31.823 -0.459 0.000 0.656 289 V HN 0.194 nan 8.190 nan 0.000 0.451 290 K N -0.187 120.155 120.400 -0.096 0.000 2.015 290 K HA -0.261 4.059 4.320 -0.000 0.000 0.216 290 K C 2.209 178.653 176.600 -0.261 0.000 1.052 290 K CA 1.902 58.130 56.287 -0.098 0.000 0.937 290 K CB -0.619 31.816 32.500 -0.108 0.000 0.719 290 K HN 0.404 nan 8.250 nan 0.000 0.446 291 K N 0.317 120.468 120.400 -0.415 0.000 2.209 291 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 291 K C 1.035 177.395 176.600 -0.400 0.000 1.048 291 K CA 0.860 56.905 56.287 -0.404 0.000 0.940 291 K CB -0.527 31.724 32.500 -0.414 0.000 0.729 291 K HN 0.429 nan 8.250 nan 0.000 0.451 295 L N 0.384 121.518 121.223 -0.148 0.000 2.700 295 L HA 0.364 4.704 4.340 -0.000 0.000 0.234 295 L C 1.089 177.876 176.870 -0.138 0.000 1.156 295 L CA 0.685 55.447 54.840 -0.131 0.000 0.946 295 L CB 0.828 42.806 42.059 -0.136 0.000 1.216 295 L HN 0.351 nan 8.230 nan 0.000 0.493 296 G N -0.065 108.646 108.800 -0.149 0.000 2.134 296 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 296 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 296 G C 0.433 175.179 174.900 -0.256 0.000 0.993 296 G CA -0.141 44.856 45.100 -0.172 0.000 0.669 296 G HN 0.458 nan 8.290 nan 0.000 0.519 297 A N -0.735 121.950 122.820 -0.225 0.000 2.492 297 A HA 0.550 4.870 4.320 -0.000 0.000 0.236 297 A C 0.977 178.431 177.584 -0.217 0.000 1.078 297 A CA 0.977 52.876 52.037 -0.231 0.000 0.773 297 A CB 0.198 19.117 19.000 -0.136 0.000 1.023 297 A HN 0.698 nan 8.150 nan 0.000 0.504 298 Y N 0.853 121.158 120.300 0.008 0.000 2.439 298 Y HA 0.286 4.836 4.550 -0.000 0.000 0.292 298 Y C 1.564 177.477 175.900 0.023 0.000 1.130 298 Y CA 1.001 59.111 58.100 0.015 0.000 1.254 298 Y CB 0.102 38.576 38.460 0.024 0.000 1.000 298 Y HN 0.925 nan 8.280 nan 0.000 0.554 299 G N -0.997 107.893 108.800 0.150 0.000 2.384 299 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 299 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 299 G C -2.006 172.943 174.900 0.080 0.000 1.582 299 G CA -0.295 44.870 45.100 0.109 0.000 0.875 299 G HN 0.248 nan 8.290 nan 0.000 0.628 300 A N 0.626 123.469 122.820 0.037 0.000 2.569 300 A HA 1.037 5.356 4.320 -0.000 0.000 0.290 300 A C -0.402 177.164 177.584 -0.030 0.000 1.136 300 A CA -0.601 51.449 52.037 0.022 0.000 0.710 300 A CB 2.340 21.293 19.000 -0.078 0.000 1.303 300 A HN 1.416 nan 8.150 nan 0.000 0.413 301 R N -0.187 120.301 120.500 -0.020 0.000 2.728 301 R HA 0.410 4.750 4.340 -0.000 0.000 0.259 301 R C -1.562 174.741 176.300 0.005 0.000 1.057 301 R CA -0.745 55.335 56.100 -0.034 0.000 0.908 301 R CB 0.761 31.107 30.300 0.077 0.000 1.259 301 R HN 1.216 nan 8.270 nan 0.000 0.472 302 L N 0.317 121.594 121.223 0.090 0.000 2.467 302 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 302 L C -0.085 176.834 176.870 0.082 0.000 1.205 302 L CA 0.446 55.342 54.840 0.092 0.000 0.828 302 L CB 1.027 43.181 42.059 0.157 0.000 1.101 302 L HN 0.551 nan 8.230 nan 0.000 0.479 303 T N 0.983 115.569 114.554 0.052 0.000 2.907 303 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 303 T C 0.069 174.790 174.700 0.035 0.000 1.043 303 T CA 0.394 62.519 62.100 0.042 0.000 1.003 303 T CB 0.801 69.685 68.868 0.026 0.000 1.084 303 T HN 1.671 nan 8.240 nan 0.000 0.483 304 G N 1.837 110.649 108.800 0.020 0.000 2.593 304 G HA2 0.021 3.981 3.960 -0.000 0.000 0.237 304 G HA3 0.021 3.981 3.960 -0.000 0.000 0.237 304 G C 1.034 175.956 174.900 0.038 0.000 1.312 304 G CA 0.143 45.250 45.100 0.011 0.000 0.896 304 G HN 1.405 nan 8.290 nan 0.000 0.574 305 A N -0.956 121.913 122.820 0.082 0.000 1.929 305 A HA 0.583 4.903 4.320 -0.000 0.000 0.216 305 A C 2.421 180.239 177.584 0.391 0.000 1.176 305 A CA 2.655 54.844 52.037 0.254 0.000 0.628 305 A CB -0.716 18.457 19.000 0.290 0.000 0.816 305 A HN 2.989 nan 8.150 nan 0.000 0.444 306 G N -3.100 105.818 108.800 0.197 0.000 2.352 306 G HA2 0.230 4.190 3.960 -0.000 0.000 0.324 306 G HA3 0.230 4.190 3.960 -0.000 0.000 0.324 306 G C -0.014 174.950 174.900 0.108 0.000 1.249 306 G CA -0.436 44.677 45.100 0.022 0.000 1.053 306 G HN 1.031 nan 8.290 nan 0.000 0.492 307 F N 0.040 120.016 119.950 0.043 0.000 2.905 307 F HA 0.137 4.664 4.527 -0.000 0.000 0.291 307 F C 1.896 177.674 175.800 -0.037 0.000 1.002 307 F CA 2.128 60.130 58.000 0.005 0.000 0.978 307 F CB -1.323 37.686 39.000 0.015 0.000 1.036 307 F HN 2.520 nan 8.300 nan 0.000 0.820 308 G N -0.916 107.907 108.800 0.039 0.000 2.542 308 G HA2 0.395 4.355 3.960 -0.000 0.000 0.235 308 G HA3 0.395 4.355 3.960 -0.000 0.000 0.235 308 G C 0.988 175.899 174.900 0.018 0.000 1.286 308 G CA 0.422 45.494 45.100 -0.047 0.000 0.904 308 G HN 2.396 nan 8.290 nan 0.000 0.577 309 G N -2.024 106.799 108.800 0.039 0.000 2.512 309 G HA2 0.293 4.253 3.960 -0.000 0.000 0.240 309 G HA3 0.293 4.253 3.960 -0.000 0.000 0.240 309 G C 0.304 175.289 174.900 0.142 0.000 1.246 309 G CA 0.838 46.024 45.100 0.144 0.000 0.919 309 G HN 2.337 nan 8.290 nan 0.000 0.577 310 S N -0.505 115.265 115.700 0.117 0.000 2.704 310 S HA 0.923 5.393 4.470 -0.000 0.000 0.305 310 S C 0.304 174.899 174.600 -0.009 0.000 1.107 310 S CA 0.287 58.531 58.200 0.073 0.000 0.993 310 S CB 1.776 65.030 63.200 0.090 0.000 1.110 310 S HN 2.092 nan 8.310 nan 0.000 0.534 311 A N 0.998 123.751 122.820 -0.113 0.000 2.469 311 A HA 0.857 5.177 4.320 -0.000 0.000 0.299 311 A C -0.604 176.904 177.584 -0.127 0.000 1.098 311 A CA -0.947 51.002 52.037 -0.145 0.000 0.737 311 A CB 0.762 19.625 19.000 -0.228 0.000 1.312 311 A HN 0.880 nan 8.150 nan 0.000 0.414 312 I N -1.548 119.053 120.570 0.052 0.000 2.707 312 I HA 0.908 5.078 4.170 -0.000 0.000 0.309 312 I C -0.085 176.219 176.117 0.312 0.000 1.001 312 I CA -0.988 60.399 61.300 0.146 0.000 1.129 312 I CB 2.160 40.222 38.000 0.103 0.000 1.308 312 I HN 0.745 nan 8.210 nan 0.000 0.466 313 A N 5.805 128.804 122.820 0.299 0.000 2.381 313 A HA 0.649 4.969 4.320 -0.000 0.000 0.299 313 A C -0.846 176.854 177.584 0.194 0.000 1.049 313 A CA -0.599 51.573 52.037 0.225 0.000 0.715 313 A CB 1.223 20.337 19.000 0.190 0.000 1.222 313 A HN 0.767 nan 8.150 nan 0.000 0.428 314 L N 2.697 124.044 121.223 0.206 0.000 2.313 314 L HA 0.537 4.877 4.340 -0.000 0.000 0.282 314 L C -0.562 176.483 176.870 0.292 0.000 1.092 314 L CA -0.256 54.762 54.840 0.297 0.000 0.831 314 L CB 0.924 43.187 42.059 0.339 0.000 1.159 314 L HN 0.477 nan 8.230 nan 0.000 0.442 315 V N 1.602 121.688 119.914 0.287 0.000 3.048 315 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 315 V C -0.678 175.533 176.094 0.194 0.000 1.214 315 V CA -0.751 61.622 62.300 0.122 0.000 0.984 315 V CB 2.941 34.797 31.823 0.056 0.000 1.054 315 V HN 0.675 nan 8.190 nan 0.000 0.430 316 D N 2.722 123.191 120.400 0.114 0.000 2.455 316 D HA 0.329 4.969 4.640 -0.000 0.000 0.241 316 D C 1.193 177.562 176.300 0.114 0.000 1.138 316 D CA 0.527 54.622 54.000 0.157 0.000 0.877 316 D CB 1.727 42.585 40.800 0.096 0.000 1.187 316 D HN 0.941 nan 8.370 nan 0.000 0.451 317 K N 1.328 121.804 120.400 0.127 0.000 2.097 317 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 317 K C 1.455 178.104 176.600 0.082 0.000 1.049 317 K CA 1.863 58.216 56.287 0.110 0.000 0.933 317 K CB -0.723 31.844 32.500 0.111 0.000 0.717 317 K HN 0.747 nan 8.250 nan 0.000 0.442 318 D N -1.088 119.353 120.400 0.069 0.000 2.363 318 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 318 D C 1.035 177.358 176.300 0.039 0.000 1.020 318 D CA 1.333 55.364 54.000 0.052 0.000 0.892 318 D CB 0.022 40.849 40.800 0.045 0.000 0.900 318 D HN 0.466 nan 8.370 nan 0.000 0.531 319 K N 0.094 120.513 120.400 0.033 0.000 2.676 319 K HA 0.705 5.025 4.320 -0.000 0.000 0.205 319 K C 1.386 177.990 176.600 0.007 0.000 1.084 319 K CA 0.207 56.501 56.287 0.012 0.000 1.057 319 K CB 0.005 32.498 32.500 -0.011 0.000 0.791 319 K HN 0.200 nan 8.250 nan 0.000 0.484 320 A N 1.444 124.285 122.820 0.035 0.000 1.840 320 A HA 0.126 4.446 4.320 -0.000 0.000 0.214 320 A C 2.598 180.186 177.584 0.007 0.000 1.198 320 A CA 2.251 54.310 52.037 0.037 0.000 0.608 320 A CB -0.675 18.378 19.000 0.089 0.000 0.839 320 A HN 0.737 nan 8.150 nan 0.000 0.443 321 K N -0.841 119.595 120.400 0.061 0.000 2.152 321 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 321 K C 1.988 178.603 176.600 0.024 0.000 1.048 321 K CA 2.334 58.674 56.287 0.088 0.000 0.933 321 K CB -1.745 30.837 32.500 0.136 0.000 0.721 321 K HN 0.512 nan 8.250 nan 0.000 0.447 322 T N 0.453 115.011 114.554 0.007 0.000 2.904 322 T HA 0.100 4.450 4.350 -0.000 0.000 0.267 322 T C 1.947 176.622 174.700 -0.041 0.000 1.059 322 T CA 1.112 63.208 62.100 -0.005 0.000 1.137 322 T CB -0.172 68.695 68.868 -0.002 0.000 0.879 322 T HN 0.431 nan 8.240 nan 0.000 0.467 323 I N 0.862 121.388 120.570 -0.073 0.000 2.235 323 I HA 0.013 4.183 4.170 -0.000 0.000 0.241 323 I C 2.832 178.857 176.117 -0.154 0.000 1.085 323 I CA 0.955 62.194 61.300 -0.101 0.000 1.378 323 I CB -0.660 37.280 38.000 -0.101 0.000 1.076 323 I HN 0.284 nan 8.210 nan 0.000 0.415 324 G N 0.575 109.199 108.800 -0.294 0.000 2.586 324 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 324 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 324 G C 1.195 175.875 174.900 -0.367 0.000 1.216 324 G CA 1.568 46.280 45.100 -0.646 0.000 0.786 324 G HN 0.289 nan 8.290 nan 0.000 0.583 325 D N 0.612 120.903 120.400 -0.182 0.000 2.172 325 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 325 D C 2.747 179.096 176.300 0.083 0.000 0.999 325 D CA 1.431 55.479 54.000 0.080 0.000 0.856 325 D CB -0.322 40.543 40.800 0.108 0.000 0.934 325 D HN 0.342 nan 8.370 nan 0.000 0.453 326 A N 0.185 123.023 122.820 0.031 0.000 1.855 326 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 326 A C 2.300 179.943 177.584 0.098 0.000 1.191 326 A CA 1.018 53.084 52.037 0.049 0.000 0.613 326 A CB -0.711 18.291 19.000 0.003 0.000 0.829 326 A HN 0.230 nan 8.150 nan 0.000 0.442 327 I N -0.498 120.117 120.570 0.075 0.000 2.264 327 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 327 I C 1.610 177.920 176.117 0.322 0.000 1.111 327 I CA 0.500 61.883 61.300 0.138 0.000 1.382 327 I CB -0.337 37.657 38.000 -0.009 0.000 1.060 327 I HN 0.310 nan 8.210 nan 0.000 0.418 332 L N 0.982 122.471 121.223 0.442 0.000 2.633 332 L HA 0.513 4.853 4.340 -0.000 0.000 0.235 332 L C 1.771 178.678 176.870 0.062 0.000 1.163 332 L CA 2.023 57.028 54.840 0.274 0.000 0.859 332 L CB -1.914 40.302 42.059 0.262 0.000 0.973 332 L HN 0.623 nan 8.230 nan 0.000 0.451 333 A N -1.522 121.284 122.820 -0.023 0.000 2.259 333 A HA 0.228 4.548 4.320 -0.000 0.000 0.213 333 A C 2.182 179.617 177.584 -0.249 0.000 1.209 333 A CA 0.749 52.728 52.037 -0.095 0.000 0.910 333 A CB 0.046 19.024 19.000 -0.037 0.000 0.946 333 A HN 0.529 nan 8.150 nan 0.000 0.497 334 K N -1.220 118.887 120.400 -0.489 0.000 2.356 334 K HA 0.307 4.627 4.320 -0.000 0.000 0.195 334 K C -0.746 175.168 176.600 -1.143 0.000 1.037 334 K CA 0.471 56.235 56.287 -0.872 0.000 1.014 334 K CB -0.005 31.744 32.500 -1.252 0.000 0.815 334 K HN 0.362 nan 8.250 nan 0.000 0.507 335 F N -0.851 118.863 119.950 -0.394 0.000 2.599 335 F HA 0.187 4.714 4.527 -0.000 0.000 0.311 335 F C 0.908 176.504 175.800 -0.340 0.000 1.076 335 F CA -1.067 56.689 58.000 -0.406 0.000 0.937 335 F CB 2.000 40.747 39.000 -0.422 0.000 1.282 335 F HN -0.149 nan 8.300 nan 0.000 0.460 336 S N -0.894 114.620 115.700 -0.310 0.000 2.575 336 S HA 0.097 4.567 4.470 -0.000 0.000 0.215 336 S C -0.184 174.286 174.600 -0.217 0.000 0.966 336 S CA -0.589 57.433 58.200 -0.297 0.000 0.911 336 S CB -0.508 62.450 63.200 -0.403 0.000 0.780 336 S HN 0.528 nan 8.310 nan 0.000 0.514 337 W N 2.217 123.561 121.300 0.072 0.000 2.126 337 W HA 0.358 5.018 4.660 -0.000 0.000 0.346 337 W C 0.726 177.274 176.519 0.048 0.000 1.279 337 W CA -1.096 56.271 57.345 0.037 0.000 1.259 337 W CB 0.498 29.957 29.460 -0.001 0.000 1.133 337 W HN -0.074 nan 8.180 nan 0.000 0.592 338 K N 2.365 122.934 120.400 0.281 0.000 2.363 338 K HA 0.415 4.735 4.320 -0.000 0.000 0.240 338 K C -0.018 176.609 176.600 0.045 0.000 1.169 338 K CA -0.419 55.953 56.287 0.142 0.000 1.131 338 K CB 0.004 32.583 32.500 0.132 0.000 1.771 338 K HN 0.441 nan 8.250 nan 0.000 0.380 339 A N 1.478 124.301 122.820 0.006 0.000 2.388 339 A HA 0.312 4.631 4.320 -0.000 0.000 0.257 339 A C -0.079 177.333 177.584 -0.288 0.000 1.095 339 A CA -0.476 51.407 52.037 -0.257 0.000 0.791 339 A CB 0.443 19.229 19.000 -0.356 0.000 1.029 339 A HN 0.321 nan 8.150 nan 0.000 0.489 340 K N 0.494 120.653 120.400 -0.401 0.000 2.400 340 K HA 0.698 5.018 4.320 -0.000 0.000 0.246 340 K C -1.053 175.084 176.600 -0.773 0.000 0.995 340 K CA -0.603 55.354 56.287 -0.551 0.000 0.840 340 K CB 1.480 33.636 32.500 -0.573 0.000 1.293 340 K HN 1.041 nan 8.250 nan 0.000 0.445 341 Y N -1.425 118.396 120.300 -0.798 0.000 2.602 341 Y HA 0.877 5.427 4.550 -0.000 0.000 0.342 341 Y C -1.254 174.196 175.900 -0.751 0.000 1.029 341 Y CA -2.254 55.489 58.100 -0.596 0.000 1.080 341 Y CB 1.441 39.833 38.460 -0.113 0.000 1.284 341 Y HN 0.546 nan 8.280 nan 0.000 0.485 342 F N 1.232 121.283 119.950 0.168 0.000 2.585 342 F HA 0.523 5.050 4.527 -0.000 0.000 0.319 342 F C -1.060 174.850 175.800 0.184 0.000 1.165 342 F CA -1.244 56.785 58.000 0.049 0.000 0.949 342 F CB 1.993 40.969 39.000 -0.041 0.000 1.218 342 F HN 0.392 nan 8.300 nan 0.000 0.453 343 V N 3.973 124.097 119.914 0.350 0.000 2.488 343 V HA 0.477 4.597 4.120 -0.000 0.000 0.277 343 V C -0.250 175.943 176.094 0.165 0.000 1.046 343 V CA -0.525 61.928 62.300 0.254 0.000 0.986 343 V CB 1.315 33.276 31.823 0.230 0.000 0.989 343 V HN 0.552 nan 8.190 nan 0.000 0.475 344 V N 4.408 124.389 119.914 0.111 0.000 2.524 344 V HA 0.587 4.707 4.120 -0.000 0.000 0.297 344 V C 0.327 176.419 176.094 -0.003 0.000 1.035 344 V CA -0.763 61.557 62.300 0.034 0.000 0.867 344 V CB 1.725 33.550 31.823 0.002 0.000 1.004 344 V HN 1.005 nan 8.190 nan 0.000 0.426 345 K N 6.321 126.719 120.400 -0.003 0.000 2.185 345 K HA 0.765 5.085 4.320 -0.000 0.000 0.271 345 K C -2.760 173.804 176.600 -0.059 0.000 1.013 345 K CA -1.537 54.743 56.287 -0.011 0.000 0.943 345 K CB 0.175 32.692 32.500 0.029 0.000 0.998 345 K HN 0.528 nan 8.250 nan 0.000 0.468 346 P HA 0.290 nan 4.420 nan 0.000 0.272 346 P C -0.363 176.924 177.300 -0.023 0.000 1.254 346 P CA -0.300 62.756 63.100 -0.075 0.000 0.795 346 P CB 0.906 32.565 31.700 -0.069 0.000 1.022 347 S N -0.875 114.819 115.700 -0.010 0.000 2.567 347 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 347 S C -1.422 173.199 174.600 0.034 0.000 1.152 347 S CA -0.852 57.363 58.200 0.024 0.000 0.835 347 S CB 0.650 63.857 63.200 0.011 0.000 1.115 347 S HN 0.184 nan 8.310 nan 0.000 0.459 348 D N 1.627 122.057 120.400 0.050 0.000 2.368 348 D HA 0.432 5.072 4.640 -0.000 0.000 0.240 348 D C 0.895 177.226 176.300 0.053 0.000 1.169 348 D CA 0.558 54.575 54.000 0.029 0.000 0.906 348 D CB 0.713 41.519 40.800 0.010 0.000 1.187 348 D HN 0.717 nan 8.370 nan 0.000 0.435 349 G N -0.576 108.235 108.800 0.017 0.000 2.588 349 G HA2 0.392 4.352 3.960 -0.000 0.000 0.281 349 G HA3 0.392 4.352 3.960 -0.000 0.000 0.281 349 G C -0.014 174.883 174.900 -0.005 0.000 1.236 349 G CA -0.680 44.419 45.100 -0.001 0.000 0.969 349 G HN 0.402 nan 8.290 nan 0.000 0.504 350 V N -0.920 118.983 119.914 -0.018 0.000 2.780 350 V HA 0.423 4.543 4.120 -0.000 0.000 0.301 350 V C 0.936 177.003 176.094 -0.046 0.000 1.168 350 V CA 0.426 62.714 62.300 -0.019 0.000 1.305 350 V CB -0.432 31.363 31.823 -0.046 0.000 0.858 350 V HN 1.578 nan 8.190 nan 0.000 0.502 351 G N 2.738 111.514 108.800 -0.040 0.000 2.428 351 G HA2 0.559 4.519 3.960 -0.000 0.000 0.304 351 G HA3 0.559 4.519 3.960 -0.000 0.000 0.304 351 G C -1.172 173.693 174.900 -0.059 0.000 1.303 351 G CA -0.138 44.930 45.100 -0.054 0.000 0.825 351 G HN 0.864 nan 8.290 nan 0.000 0.484 352 V N 0.000 119.879 119.914 -0.059 0.000 2.409 352 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 352 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 352 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556