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 1m7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKL ScVASGFTFS NYWMEWVRQS PEKGLEWVAE DATA SEQUENCE ISNNYATHYA ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTRGGAVGM DATA SEQUENCE DYWGQGTSVT VSSATTTAPS VYPLVPGCSD TSGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKVDLIKEP SGP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.536 176.600 -0.106 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 V N 4.259 124.012 119.914 -0.267 0.000 2.742 2 V HA -0.119 4.001 4.120 -0.001 0.000 0.302 2 V C 0.354 176.319 176.094 -0.215 0.000 1.133 2 V CA 1.186 63.266 62.300 -0.367 0.000 1.284 2 V CB 0.169 31.249 31.823 -1.239 0.000 0.850 2 V HN 0.538 nan 8.190 nan 0.000 0.494 3 K N 4.474 124.866 120.400 -0.013 0.000 2.615 3 K HA 0.588 4.908 4.320 -0.001 0.000 0.249 3 K C -1.605 175.054 176.600 0.099 0.000 0.977 3 K CA -0.550 55.756 56.287 0.032 0.000 0.833 3 K CB 2.073 34.590 32.500 0.028 0.000 1.208 3 K HN 0.456 nan 8.250 nan 0.000 0.443 4 V N 2.749 122.726 119.914 0.105 0.000 2.667 4 V HA 0.483 4.603 4.120 -0.001 0.000 0.308 4 V C -0.634 175.513 176.094 0.089 0.000 1.048 4 V CA -0.652 61.716 62.300 0.113 0.000 0.928 4 V CB 1.732 33.620 31.823 0.107 0.000 1.004 4 V HN 0.837 nan 8.190 nan 0.000 0.444 5 E N 1.928 122.168 120.200 0.067 0.000 2.317 5 E HA 0.429 4.779 4.350 -0.001 0.000 0.270 5 E C -1.222 175.429 176.600 0.084 0.000 0.899 5 E CA -0.499 55.946 56.400 0.074 0.000 0.814 5 E CB 1.478 31.212 29.700 0.056 0.000 1.296 5 E HN 0.792 nan 8.360 nan 0.000 0.404 6 E N 1.174 121.447 120.200 0.122 0.000 2.314 6 E HA 0.622 4.972 4.350 -0.001 0.000 0.262 6 E C -0.651 176.036 176.600 0.145 0.000 1.093 6 E CA -0.333 56.181 56.400 0.190 0.000 0.908 6 E CB 1.516 31.384 29.700 0.280 0.000 1.091 6 E HN 0.459 nan 8.360 nan 0.000 0.425 7 S N -1.235 114.554 115.700 0.148 0.000 2.627 7 S HA 0.607 5.077 4.470 -0.001 0.000 0.268 7 S C 0.192 174.821 174.600 0.048 0.000 1.130 7 S CA -0.616 57.631 58.200 0.079 0.000 0.819 7 S CB 1.089 64.326 63.200 0.061 0.000 1.100 7 S HN 1.200 nan 8.310 nan 0.000 0.465 8 G N -0.536 108.265 108.800 0.003 0.000 2.141 8 G HA2 0.264 4.224 3.960 -0.001 0.000 0.195 8 G HA3 0.264 4.224 3.960 -0.001 0.000 0.195 8 G C 0.472 175.325 174.900 -0.078 0.000 1.012 8 G CA 0.078 45.155 45.100 -0.038 0.000 0.696 8 G HN 1.559 nan 8.290 nan 0.000 0.508 9 G N -1.188 107.574 108.800 -0.064 0.000 2.462 9 G HA2 1.027 4.987 3.960 -0.001 0.000 0.319 9 G HA3 1.027 4.987 3.960 -0.001 0.000 0.319 9 G C 0.439 175.289 174.900 -0.085 0.000 1.171 9 G CA 0.295 45.345 45.100 -0.084 0.000 0.920 9 G HN 1.611 nan 8.290 nan 0.000 0.499 10 G N -1.212 107.537 108.800 -0.086 0.000 2.356 10 G HA2 0.490 4.449 3.960 -0.001 0.000 0.281 10 G HA3 0.490 4.449 3.960 -0.001 0.000 0.281 10 G C -1.875 172.993 174.900 -0.053 0.000 1.246 10 G CA -0.479 44.573 45.100 -0.080 0.000 0.889 10 G HN 1.212 nan 8.290 nan 0.000 0.486 11 L N 0.644 121.853 121.223 -0.024 0.000 2.289 11 L HA 0.847 5.187 4.340 -0.001 0.000 0.285 11 L C -0.240 176.638 176.870 0.013 0.000 1.049 11 L CA -0.547 54.309 54.840 0.026 0.000 0.804 11 L CB 1.421 43.538 42.059 0.096 0.000 1.195 11 L HN 0.579 nan 8.230 nan 0.000 0.428 12 V N 3.098 123.023 119.914 0.017 0.000 3.141 12 V HA 0.560 4.679 4.120 -0.001 0.000 0.312 12 V C -0.607 175.500 176.094 0.021 0.000 1.157 12 V CA -0.876 61.423 62.300 -0.001 0.000 1.041 12 V CB 1.995 33.797 31.823 -0.035 0.000 1.071 12 V HN 0.723 nan 8.190 nan 0.000 0.441 13 Q N 1.817 121.622 119.800 0.009 0.000 2.227 13 Q HA 0.437 4.777 4.340 -0.001 0.000 0.245 13 Q C -2.263 173.747 176.000 0.017 0.000 0.926 13 Q CA -2.025 53.787 55.803 0.015 0.000 0.895 13 Q CB 0.937 29.679 28.738 0.006 0.000 1.230 13 Q HN 0.391 nan 8.270 nan 0.000 0.450 14 P HA 0.074 nan 4.420 nan 0.000 0.271 14 P C -0.555 176.752 177.300 0.011 0.000 1.601 14 P CA 0.433 63.546 63.100 0.022 0.000 0.856 14 P CB -0.309 31.405 31.700 0.023 0.000 1.820 15 G N -0.458 108.344 108.800 0.005 0.000 3.829 15 G HA2 0.451 4.411 3.960 -0.001 0.000 0.289 15 G HA3 0.451 4.411 3.960 -0.001 0.000 0.289 15 G C 0.243 175.137 174.900 -0.010 0.000 1.274 15 G CA -0.249 44.854 45.100 0.004 0.000 0.698 15 G HN 0.332 nan 8.290 nan 0.000 0.488 16 G N 0.418 109.206 108.800 -0.021 0.000 2.574 16 G HA2 0.661 4.621 3.960 -0.001 0.000 0.248 16 G HA3 0.661 4.621 3.960 -0.001 0.000 0.248 16 G C -0.202 174.658 174.900 -0.067 0.000 1.422 16 G CA -0.383 44.693 45.100 -0.040 0.000 1.051 16 G HN 0.548 nan 8.290 nan 0.000 0.560 17 S N -1.034 114.612 115.700 -0.089 0.000 2.599 17 S HA 0.775 5.244 4.470 -0.001 0.000 0.294 17 S C -0.644 173.861 174.600 -0.159 0.000 1.094 17 S CA -0.431 57.689 58.200 -0.133 0.000 0.931 17 S CB 1.758 64.887 63.200 -0.118 0.000 1.093 17 S HN 0.585 nan 8.310 nan 0.000 0.488 18 M N 1.964 121.431 119.600 -0.223 0.000 2.449 18 M HA 0.359 4.838 4.480 -0.001 0.000 0.291 18 M C -2.202 173.924 176.300 -0.290 0.000 1.148 18 M CA -0.387 54.773 55.300 -0.232 0.000 0.925 18 M CB 1.997 34.449 32.600 -0.246 0.000 1.767 18 M HN 0.624 nan 8.290 nan 0.000 0.503 19 K N 3.999 124.260 120.400 -0.232 0.000 2.323 19 K HA 0.711 5.030 4.320 -0.001 0.000 0.259 19 K C -1.752 174.730 176.600 -0.198 0.000 0.947 19 K CA -0.535 55.614 56.287 -0.229 0.000 0.819 19 K CB 1.444 33.844 32.500 -0.165 0.000 1.109 19 K HN 0.699 nan 8.250 nan 0.000 0.429 20 L N 2.209 123.272 121.223 -0.266 0.000 2.343 20 L HA 0.416 4.756 4.340 -0.001 0.000 0.275 20 L C -0.251 176.650 176.870 0.052 0.000 1.056 20 L CA -0.658 54.061 54.840 -0.202 0.000 0.804 20 L CB 1.958 43.696 42.059 -0.535 0.000 1.203 20 L HN 0.628 nan 8.230 nan 0.000 0.440 21 S N 0.815 116.622 115.700 0.180 0.000 2.500 21 S HA 0.501 4.971 4.470 -0.001 0.000 0.301 21 S C -1.187 173.565 174.600 0.254 0.000 1.092 21 S CA -0.550 57.803 58.200 0.256 0.000 1.030 21 S CB 1.863 65.198 63.200 0.226 0.000 1.031 21 S HN 0.686 nan 8.310 nan 0.000 0.483 22 c N 3.802 122.486 118.600 0.140 0.000 2.482 22 c HA 0.814 5.383 4.570 -0.001 0.000 0.317 22 c C -1.149 172.901 174.090 -0.067 0.000 1.197 22 c CA -0.224 56.156 56.329 0.084 0.000 1.432 22 c CB -0.101 42.441 42.510 0.054 0.000 2.062 22 c HN 0.661 nan 8.230 nan 0.000 0.471 23 V N 5.795 125.682 119.914 -0.046 0.000 2.444 23 V HA 0.781 4.901 4.120 -0.001 0.000 0.294 23 V C 0.532 176.590 176.094 -0.060 0.000 1.022 23 V CA -0.073 62.158 62.300 -0.115 0.000 0.850 23 V CB 1.244 33.017 31.823 -0.084 0.000 0.992 23 V HN 1.173 nan 8.190 nan 0.000 0.426 24 A N 4.184 126.944 122.820 -0.101 0.000 2.320 24 A HA 1.017 5.337 4.320 -0.001 0.000 0.334 24 A C -0.031 177.482 177.584 -0.118 0.000 1.147 24 A CA -0.295 51.771 52.037 0.049 0.000 0.820 24 A CB 1.602 20.828 19.000 0.377 0.000 1.218 24 A HN 1.235 nan 8.150 nan 0.000 0.482 25 S N -0.747 114.930 115.700 -0.037 0.000 2.547 25 S HA 0.695 5.165 4.470 -0.001 0.000 0.270 25 S C 0.111 174.734 174.600 0.039 0.000 1.150 25 S CA 0.109 58.249 58.200 -0.100 0.000 0.850 25 S CB 1.062 64.226 63.200 -0.060 0.000 1.118 25 S HN 2.641 nan 8.310 nan 0.000 0.461 26 G N 0.324 109.137 108.800 0.021 0.000 2.148 26 G HA2 0.127 4.087 3.960 -0.001 0.000 0.203 26 G HA3 0.127 4.087 3.960 -0.001 0.000 0.203 26 G C -0.309 174.756 174.900 0.274 0.000 0.993 26 G CA 0.253 45.425 45.100 0.120 0.000 0.661 26 G HN 2.117 nan 8.290 nan 0.000 0.518 27 F N -2.523 117.436 119.950 0.014 0.000 2.769 27 F HA 0.637 5.163 4.527 -0.000 0.000 0.313 27 F C -0.241 175.655 175.800 0.161 0.000 1.146 27 F CA -0.951 57.088 58.000 0.066 0.000 0.934 27 F CB 0.340 39.335 39.000 -0.008 0.000 1.283 27 F HN 0.018 nan 8.300 nan 0.000 0.443 28 T N 3.776 118.496 114.554 0.276 0.000 2.933 28 T HA 0.028 4.378 4.350 -0.001 0.000 0.263 28 T C 0.891 175.721 174.700 0.216 0.000 0.925 28 T CA 0.320 62.519 62.100 0.166 0.000 1.156 28 T CB -0.678 68.286 68.868 0.159 0.000 0.916 28 T HN 0.592 nan 8.240 nan 0.000 0.601 29 F N 3.689 123.497 119.950 -0.236 0.000 2.115 29 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 29 F C 2.517 178.401 175.800 0.141 0.000 1.092 29 F CA 2.146 60.016 58.000 -0.218 0.000 1.245 29 F CB -0.350 38.462 39.000 -0.314 0.000 0.995 29 F HN 0.590 nan 8.300 nan 0.000 0.481 30 S N -0.359 115.454 115.700 0.189 0.000 2.469 30 S HA -0.183 4.286 4.470 -0.001 0.000 0.238 30 S C 1.575 176.187 174.600 0.019 0.000 0.998 30 S CA 1.215 59.489 58.200 0.123 0.000 0.957 30 S CB -0.683 62.611 63.200 0.156 0.000 0.764 30 S HN 0.462 nan 8.310 nan 0.000 0.514 31 N N 0.521 119.206 118.700 -0.025 0.000 2.467 31 N HA 0.202 4.942 4.740 -0.001 0.000 0.184 31 N C -0.798 174.406 175.510 -0.510 0.000 1.106 31 N CA 0.399 53.287 53.050 -0.270 0.000 0.892 31 N CB -0.041 38.195 38.487 -0.418 0.000 0.969 31 N HN 0.551 nan 8.380 nan 0.000 0.454 32 Y N -1.459 118.837 120.300 -0.006 0.000 2.562 32 Y HA 0.375 4.924 4.550 -0.001 0.000 0.343 32 Y C -0.037 175.915 175.900 0.086 0.000 1.025 32 Y CA -1.280 56.803 58.100 -0.028 0.000 1.082 32 Y CB 0.773 39.226 38.460 -0.011 0.000 1.264 32 Y HN -0.127 nan 8.280 nan 0.000 0.478 33 W N 2.476 123.831 121.300 0.091 0.000 2.237 33 W HA 0.496 5.155 4.660 -0.001 0.000 0.335 33 W C -0.537 175.985 176.519 0.005 0.000 1.230 33 W CA -1.361 56.005 57.345 0.035 0.000 1.253 33 W CB 0.459 29.949 29.460 0.050 0.000 1.129 33 W HN 0.191 nan 8.180 nan 0.000 0.590 34 M N 1.836 121.568 119.600 0.220 0.000 2.528 34 M HA 0.362 4.841 4.480 -0.001 0.000 0.321 34 M C 0.030 176.375 176.300 0.076 0.000 1.153 34 M CA -0.939 54.410 55.300 0.081 0.000 0.951 34 M CB 1.853 34.482 32.600 0.049 0.000 1.705 34 M HN 0.349 nan 8.290 nan 0.000 0.451 35 E N 0.620 120.778 120.200 -0.070 0.000 2.393 35 E HA 0.593 4.943 4.350 -0.001 0.000 0.265 35 E C -1.619 174.809 176.600 -0.288 0.000 0.941 35 E CA -0.354 56.037 56.400 -0.014 0.000 0.801 35 E CB 2.289 32.017 29.700 0.047 0.000 1.313 35 E HN 0.684 nan 8.360 nan 0.000 0.435 36 W N 0.165 121.476 121.300 0.018 0.000 3.132 36 W HA 0.431 5.091 4.660 -0.001 0.000 0.337 36 W C -1.172 175.324 176.519 -0.039 0.000 1.082 36 W CA -0.484 56.870 57.345 0.014 0.000 1.242 36 W CB 1.702 31.197 29.460 0.058 0.000 1.354 36 W HN 0.070 nan 8.180 nan 0.000 0.461 37 V N 4.549 124.607 119.914 0.239 0.000 2.577 37 V HA 0.547 4.666 4.120 -0.001 0.000 0.303 37 V C -0.145 176.085 176.094 0.226 0.000 1.042 37 V CA -1.209 61.210 62.300 0.199 0.000 0.872 37 V CB 1.638 33.552 31.823 0.153 0.000 0.998 37 V HN 0.542 nan 8.190 nan 0.000 0.423 38 R N 3.409 123.908 120.500 -0.002 0.000 2.598 38 R HA 0.744 5.083 4.340 -0.001 0.000 0.279 38 R C -0.608 175.677 176.300 -0.024 0.000 0.984 38 R CA -0.824 55.096 56.100 -0.301 0.000 0.999 38 R CB 1.901 31.626 30.300 -0.957 0.000 1.114 38 R HN 0.682 nan 8.270 nan 0.000 0.493 39 Q N 2.376 122.175 119.800 -0.001 0.000 2.454 39 Q HA 0.218 4.558 4.340 -0.001 0.000 0.255 39 Q C -1.209 174.814 176.000 0.039 0.000 1.034 39 Q CA -0.524 55.346 55.803 0.112 0.000 0.736 39 Q CB 1.401 30.314 28.738 0.293 0.000 1.210 39 Q HN 0.855 nan 8.270 nan 0.000 0.500 40 S N 2.975 118.691 115.700 0.025 0.000 2.601 40 S HA 0.396 4.866 4.470 -0.001 0.000 0.271 40 S C -1.669 172.960 174.600 0.047 0.000 1.305 40 S CA -1.023 57.195 58.200 0.030 0.000 1.022 40 S CB 1.077 64.294 63.200 0.029 0.000 0.940 40 S HN 0.594 nan 8.310 nan 0.000 0.525 41 P HA -0.062 nan 4.420 nan 0.000 0.219 41 P C 0.732 178.061 177.300 0.048 0.000 1.150 41 P CA 1.061 64.192 63.100 0.051 0.000 0.814 41 P CB 0.155 31.888 31.700 0.056 0.000 0.787 42 E N -0.077 120.151 120.200 0.046 0.000 2.318 42 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 42 E C 1.170 177.794 176.600 0.040 0.000 0.998 42 E CA 0.508 56.933 56.400 0.042 0.000 0.859 42 E CB 0.159 29.884 29.700 0.042 0.000 0.812 42 E HN 0.312 nan 8.360 nan 0.000 0.492 43 K N 0.494 120.920 120.400 0.042 0.000 2.706 43 K HA 0.173 4.493 4.320 -0.001 0.000 0.203 43 K C 0.341 176.972 176.600 0.052 0.000 1.102 43 K CA 0.101 56.415 56.287 0.044 0.000 1.058 43 K CB 1.514 34.038 32.500 0.041 0.000 0.779 43 K HN 0.142 nan 8.250 nan 0.000 0.483 44 G N 1.888 110.721 108.800 0.054 0.000 2.564 44 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.309 44 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.309 44 G C -0.047 174.907 174.900 0.089 0.000 1.320 44 G CA -0.381 44.758 45.100 0.066 0.000 0.941 44 G HN 0.269 nan 8.290 nan 0.000 0.543 45 L N 0.831 122.121 121.223 0.112 0.000 2.462 45 L HA 0.397 4.737 4.340 -0.001 0.000 0.272 45 L C 0.713 177.681 176.870 0.163 0.000 1.166 45 L CA 0.409 55.350 54.840 0.168 0.000 0.880 45 L CB 0.741 42.915 42.059 0.192 0.000 1.142 45 L HN 0.686 nan 8.230 nan 0.000 0.473 46 E N 3.601 123.900 120.200 0.165 0.000 2.244 46 E HA 0.112 4.461 4.350 -0.001 0.000 0.260 46 E C -1.350 175.368 176.600 0.198 0.000 0.884 46 E CA -0.843 55.651 56.400 0.157 0.000 0.777 46 E CB 1.028 30.773 29.700 0.077 0.000 1.197 46 E HN 0.461 nan 8.360 nan 0.000 0.416 47 W N 6.159 127.510 121.300 0.085 0.000 2.308 47 W HA 0.135 4.795 4.660 -0.000 0.000 0.324 47 W C -0.322 176.255 176.519 0.097 0.000 1.387 47 W CA 0.014 57.411 57.345 0.087 0.000 1.250 47 W CB 0.767 30.267 29.460 0.067 0.000 1.257 47 W HN 0.398 nan 8.180 nan 0.000 0.554 48 V N 5.136 124.670 119.914 -0.634 0.000 2.484 48 V HA 0.446 4.566 4.120 -0.001 0.000 0.236 48 V C 0.904 176.336 176.094 -1.104 0.000 1.062 48 V CA 1.121 63.064 62.300 -0.595 0.000 1.081 48 V CB -0.936 30.852 31.823 -0.058 0.000 0.751 48 V HN 0.715 nan 8.190 nan 0.000 0.484 49 A N -0.533 121.719 122.820 -0.945 0.000 2.609 49 A HA 0.761 5.080 4.320 -0.001 0.000 0.291 49 A C -1.190 176.333 177.584 -0.103 0.000 1.096 49 A CA -0.410 51.221 52.037 -0.676 0.000 0.684 49 A CB 2.027 20.831 19.000 -0.327 0.000 1.282 49 A HN 0.281 nan 8.150 nan 0.000 0.412 50 E N 0.418 120.658 120.200 0.067 0.000 2.356 50 E HA 0.727 5.076 4.350 -0.001 0.000 0.275 50 E C -1.791 174.801 176.600 -0.013 0.000 0.904 50 E CA -0.482 56.048 56.400 0.216 0.000 0.757 50 E CB 2.016 31.980 29.700 0.441 0.000 1.232 50 E HN 0.701 nan 8.360 nan 0.000 0.442 51 I N 1.583 122.160 120.570 0.011 0.000 3.239 51 I HA 0.180 4.350 4.170 -0.001 0.000 0.314 51 I C 0.916 176.967 176.117 -0.110 0.000 1.126 51 I CA 0.124 61.395 61.300 -0.048 0.000 0.973 51 I CB 1.834 39.874 38.000 0.066 0.000 1.252 51 I HN 0.936 nan 8.210 nan 0.000 0.463 52 S N 1.008 116.573 115.700 -0.225 0.000 2.505 52 S HA -0.379 4.090 4.470 -0.001 0.000 0.314 52 S C 0.636 175.177 174.600 -0.099 0.000 1.350 52 S CA 2.480 60.608 58.200 -0.119 0.000 1.202 52 S CB -1.874 61.292 63.200 -0.056 0.000 1.415 52 S HN 0.842 nan 8.310 nan 0.000 0.794 53 N N 2.089 120.710 118.700 -0.132 0.000 2.268 53 N HA 0.278 5.018 4.740 -0.001 0.000 0.204 53 N C 0.039 175.488 175.510 -0.101 0.000 1.124 53 N CA 0.289 53.288 53.050 -0.085 0.000 0.838 53 N CB -0.141 38.305 38.487 -0.068 0.000 0.994 53 N HN 0.745 nan 8.380 nan 0.000 0.489 54 N N -0.422 118.191 118.700 -0.146 0.000 2.828 54 N HA -0.262 4.478 4.740 -0.001 0.000 0.248 54 N C -0.974 174.563 175.510 0.046 0.000 1.044 54 N CA 0.262 53.275 53.050 -0.062 0.000 0.851 54 N CB -1.159 37.324 38.487 -0.006 0.000 1.136 54 N HN 0.289 nan 8.380 nan 0.000 0.572 55 Y N -2.513 117.778 120.300 -0.016 0.000 3.178 55 Y HA -0.218 4.331 4.550 -0.001 0.000 0.200 55 Y C 0.916 176.768 175.900 -0.081 0.000 1.427 55 Y CA 0.204 58.288 58.100 -0.027 0.000 1.250 55 Y CB -2.104 36.365 38.460 0.016 0.000 1.421 55 Y HN 0.449 nan 8.280 nan 0.000 0.506 56 A N 0.707 123.503 122.820 -0.040 0.000 2.483 56 A HA 0.541 4.861 4.320 -0.001 0.000 0.238 56 A C 0.860 178.278 177.584 -0.277 0.000 1.070 56 A CA 0.686 52.619 52.037 -0.173 0.000 0.770 56 A CB 0.225 19.071 19.000 -0.256 0.000 1.008 56 A HN 0.743 nan 8.150 nan 0.000 0.497 57 T N -0.236 114.116 114.554 -0.336 0.000 2.907 57 T HA 0.735 5.084 4.350 -0.001 0.000 0.292 57 T C -0.852 173.513 174.700 -0.558 0.000 1.043 57 T CA -0.729 61.147 62.100 -0.374 0.000 1.003 57 T CB 1.378 70.145 68.868 -0.167 0.000 1.084 57 T HN 0.632 nan 8.240 nan 0.000 0.483 58 H N 0.974 119.909 119.070 -0.224 0.000 2.877 58 H HA 0.420 4.975 4.556 -0.000 0.000 0.347 58 H C -1.439 173.809 175.328 -0.134 0.000 1.042 58 H CA -0.483 55.567 56.048 0.004 0.000 1.276 58 H CB 1.310 31.160 29.762 0.146 0.000 1.681 58 H HN 0.664 nan 8.280 nan 0.000 0.521 59 Y N 0.062 120.499 120.300 0.229 0.000 2.549 59 Y HA 0.561 5.110 4.550 -0.001 0.000 0.339 59 Y C 0.537 176.415 175.900 -0.036 0.000 1.053 59 Y CA -1.064 57.013 58.100 -0.038 0.000 1.105 59 Y CB 1.316 39.747 38.460 -0.049 0.000 1.258 59 Y HN 0.672 nan 8.280 nan 0.000 0.478 60 A N 1.025 123.757 122.820 -0.146 0.000 2.401 60 A HA 0.230 4.550 4.320 -0.001 0.000 0.259 60 A C 1.242 178.846 177.584 0.034 0.000 1.103 60 A CA -0.354 51.680 52.037 -0.004 0.000 0.789 60 A CB 0.316 19.222 19.000 -0.157 0.000 1.035 60 A HN 0.936 nan 8.150 nan 0.000 0.491 61 E N 1.647 121.901 120.200 0.090 0.000 2.136 61 E HA -0.227 4.123 4.350 -0.001 0.000 0.202 61 E C 2.104 178.690 176.600 -0.023 0.000 1.019 61 E CA 2.449 58.875 56.400 0.044 0.000 0.819 61 E CB -0.200 29.534 29.700 0.057 0.000 0.739 61 E HN 0.839 nan 8.360 nan 0.000 0.458 62 S N -1.192 114.479 115.700 -0.048 0.000 2.547 62 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 62 S C 1.529 176.005 174.600 -0.205 0.000 0.980 62 S CA 0.872 59.014 58.200 -0.096 0.000 0.941 62 S CB -0.003 63.150 63.200 -0.079 0.000 0.763 62 S HN 0.254 nan 8.310 nan 0.000 0.532 63 V N -3.946 115.806 119.914 -0.270 0.000 3.337 63 V HA 0.440 4.559 4.120 -0.001 0.000 0.307 63 V C 0.084 176.004 176.094 -0.290 0.000 1.505 63 V CA -0.814 61.200 62.300 -0.476 0.000 1.072 63 V CB -0.544 30.687 31.823 -0.986 0.000 0.929 63 V HN 0.137 nan 8.190 nan 0.000 0.455 64 K N 1.841 122.142 120.400 -0.166 0.000 2.453 64 K HA 0.402 4.722 4.320 -0.001 0.000 0.280 64 K C 1.365 177.862 176.600 -0.172 0.000 1.045 64 K CA 1.263 57.452 56.287 -0.163 0.000 1.059 64 K CB 0.398 32.863 32.500 -0.058 0.000 0.901 64 K HN 0.779 nan 8.250 nan 0.000 0.475 65 G N 3.430 112.082 108.800 -0.246 0.000 2.284 65 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.230 65 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.230 65 G C 0.979 175.821 174.900 -0.097 0.000 1.021 65 G CA 0.162 45.167 45.100 -0.158 0.000 0.619 65 G HN 0.652 nan 8.290 nan 0.000 0.510 66 R N -0.928 119.549 120.500 -0.039 0.000 2.146 66 R HA 0.375 4.715 4.340 -0.001 0.000 0.206 66 R C 0.407 176.886 176.300 0.298 0.000 1.049 66 R CA 0.451 56.627 56.100 0.126 0.000 1.029 66 R CB 0.132 30.552 30.300 0.199 0.000 0.949 66 R HN 0.278 nan 8.270 nan 0.000 0.471 67 F N 0.813 120.663 119.950 -0.166 0.000 2.399 67 F HA 0.375 4.902 4.527 -0.000 0.000 0.328 67 F C 0.217 175.933 175.800 -0.140 0.000 1.084 67 F CA -0.965 56.964 58.000 -0.119 0.000 1.053 67 F CB 1.748 40.730 39.000 -0.030 0.000 1.209 67 F HN -0.256 nan 8.300 nan 0.000 0.502 68 T N 3.588 118.232 114.554 0.151 0.000 2.991 68 T HA 0.452 4.801 4.350 -0.001 0.000 0.303 68 T C -0.827 174.012 174.700 0.232 0.000 1.015 68 T CA -0.409 61.817 62.100 0.211 0.000 1.007 68 T CB 1.598 70.496 68.868 0.051 0.000 1.034 68 T HN 0.545 nan 8.240 nan 0.000 0.446 69 I N 3.697 124.474 120.570 0.345 0.000 2.354 69 I HA 0.612 4.781 4.170 -0.001 0.000 0.292 69 I C -0.081 176.141 176.117 0.175 0.000 0.989 69 I CA -0.187 61.228 61.300 0.192 0.000 1.188 69 I CB 0.770 38.856 38.000 0.144 0.000 1.342 69 I HN 0.823 nan 8.210 nan 0.000 0.457 70 S N 7.396 123.214 115.700 0.196 0.000 2.709 70 S HA 0.825 5.294 4.470 -0.001 0.000 0.302 70 S C -0.651 174.078 174.600 0.216 0.000 1.127 70 S CA -0.960 57.340 58.200 0.166 0.000 0.905 70 S CB 2.216 65.509 63.200 0.155 0.000 1.151 70 S HN 0.855 nan 8.310 nan 0.000 0.510 71 R N -0.576 119.997 120.500 0.122 0.000 2.764 71 R HA 0.714 5.054 4.340 -0.001 0.000 0.270 71 R C -2.241 174.117 176.300 0.097 0.000 1.014 71 R CA -0.764 55.419 56.100 0.138 0.000 0.904 71 R CB 1.259 31.684 30.300 0.208 0.000 1.236 71 R HN 0.566 nan 8.270 nan 0.000 0.466 72 D N 0.366 120.835 120.400 0.114 0.000 2.429 72 D HA 0.162 4.801 4.640 -0.001 0.000 0.255 72 D C -0.386 175.944 176.300 0.051 0.000 1.257 72 D CA -0.361 53.691 54.000 0.086 0.000 0.890 72 D CB 0.980 41.864 40.800 0.140 0.000 1.267 72 D HN 0.515 nan 8.370 nan 0.000 0.521 73 D N 0.381 120.911 120.400 0.216 0.000 2.190 73 D HA -0.196 4.443 4.640 -0.001 0.000 0.200 73 D C 1.970 178.334 176.300 0.106 0.000 0.992 73 D CA 1.465 55.652 54.000 0.312 0.000 0.854 73 D CB 0.085 41.107 40.800 0.370 0.000 0.936 73 D HN 0.506 nan 8.370 nan 0.000 0.462 74 S N 0.139 115.876 115.700 0.061 0.000 2.402 74 S HA -0.097 4.373 4.470 -0.001 0.000 0.229 74 S C 1.622 176.191 174.600 -0.051 0.000 1.021 74 S CA 0.744 58.955 58.200 0.018 0.000 0.974 74 S CB -0.105 63.113 63.200 0.029 0.000 0.800 74 S HN 0.179 nan 8.310 nan 0.000 0.484 75 K N 0.777 121.118 120.400 -0.099 0.000 2.374 75 K HA 0.311 4.631 4.320 -0.001 0.000 0.196 75 K C -0.129 176.257 176.600 -0.356 0.000 1.023 75 K CA 0.313 56.506 56.287 -0.158 0.000 1.103 75 K CB 0.266 32.716 32.500 -0.083 0.000 0.848 75 K HN 0.276 nan 8.250 nan 0.000 0.528 76 S N 1.064 116.409 115.700 -0.591 0.000 3.631 76 S HA -0.128 4.342 4.470 -0.001 0.000 0.366 76 S C -0.520 173.200 174.600 -1.467 0.000 0.993 76 S CA 0.541 57.922 58.200 -1.365 0.000 1.167 76 S CB -1.168 61.592 63.200 -0.734 0.000 0.909 76 S HN 0.309 nan 8.310 nan 0.000 0.478 77 S N -0.215 114.827 115.700 -1.097 0.000 2.570 77 S HA 0.800 5.269 4.470 -0.001 0.000 0.286 77 S C -0.444 173.876 174.600 -0.466 0.000 1.099 77 S CA -0.575 57.216 58.200 -0.682 0.000 0.913 77 S CB 2.482 65.350 63.200 -0.555 0.000 1.085 77 S HN 0.591 nan 8.310 nan 0.000 0.480 78 V N 2.849 122.546 119.914 -0.362 0.000 2.789 78 V HA 0.748 4.867 4.120 -0.001 0.000 0.311 78 V C -2.222 173.749 176.094 -0.205 0.000 1.073 78 V CA -0.432 61.811 62.300 -0.096 0.000 0.921 78 V CB 1.407 33.383 31.823 0.256 0.000 1.009 78 V HN 0.872 nan 8.190 nan 0.000 0.426 79 Y N 5.336 125.806 120.300 0.284 0.000 2.562 79 Y HA 0.810 5.359 4.550 -0.001 0.000 0.343 79 Y C -0.447 175.456 175.900 0.006 0.000 1.025 79 Y CA -1.160 57.028 58.100 0.147 0.000 1.082 79 Y CB 2.079 40.556 38.460 0.029 0.000 1.264 79 Y HN 0.587 nan 8.280 nan 0.000 0.478 80 L N 2.624 123.774 121.223 -0.121 0.000 2.471 80 L HA 0.462 4.801 4.340 -0.001 0.000 0.263 80 L C -0.979 175.658 176.870 -0.389 0.000 0.985 80 L CA -0.600 53.976 54.840 -0.440 0.000 0.868 80 L CB 1.178 42.527 42.059 -1.182 0.000 1.203 80 L HN 0.686 nan 8.230 nan 0.000 0.429 81 Q N 4.117 123.768 119.800 -0.249 0.000 2.259 81 Q HA 0.846 5.186 4.340 -0.001 0.000 0.246 81 Q C -1.681 174.076 176.000 -0.405 0.000 0.920 81 Q CA 0.098 55.741 55.803 -0.266 0.000 0.895 81 Q CB 1.127 29.773 28.738 -0.154 0.000 1.220 81 Q HN 0.706 nan 8.270 nan 0.000 0.439 82 L N 2.981 124.224 121.223 0.033 0.000 2.789 82 L HA 0.595 4.934 4.340 -0.001 0.000 0.258 82 L C -1.097 175.812 176.870 0.064 0.000 0.966 82 L CA -1.008 53.871 54.840 0.064 0.000 0.916 82 L CB 2.033 44.093 42.059 0.002 0.000 1.475 82 L HN 0.813 nan 8.230 nan 0.000 0.418 83 R N 0.749 121.302 120.500 0.089 0.000 2.739 83 R HA 0.727 5.067 4.340 -0.001 0.000 0.271 83 R C 0.338 176.686 176.300 0.080 0.000 1.010 83 R CA -0.261 55.881 56.100 0.070 0.000 0.897 83 R CB 1.807 32.142 30.300 0.059 0.000 1.236 83 R HN 0.603 nan 8.270 nan 0.000 0.466 84 A N 1.568 124.429 122.820 0.067 0.000 1.944 84 A HA -0.332 3.988 4.320 -0.001 0.000 0.222 84 A C 1.656 179.290 177.584 0.083 0.000 1.237 84 A CA 2.469 54.550 52.037 0.073 0.000 0.668 84 A CB -0.763 18.273 19.000 0.060 0.000 0.830 84 A HN 0.886 nan 8.150 nan 0.000 0.471 85 E N 0.256 120.501 120.200 0.074 0.000 2.209 85 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 85 E C 1.166 177.830 176.600 0.107 0.000 0.993 85 E CA 1.238 57.682 56.400 0.073 0.000 0.819 85 E CB -0.204 29.526 29.700 0.050 0.000 0.745 85 E HN 0.646 nan 8.360 nan 0.000 0.477 86 D N 0.380 120.873 120.400 0.155 0.000 2.363 86 D HA -0.032 4.608 4.640 -0.001 0.000 0.226 86 D C 0.024 176.504 176.300 0.300 0.000 1.020 86 D CA 0.502 54.666 54.000 0.273 0.000 0.892 86 D CB -0.137 40.875 40.800 0.354 0.000 0.900 86 D HN 0.072 nan 8.370 nan 0.000 0.531 87 T N 0.845 115.511 114.554 0.187 0.000 2.928 87 T HA 0.438 4.788 4.350 -0.001 0.000 0.305 87 T C 0.684 175.471 174.700 0.146 0.000 1.035 87 T CA 0.289 62.487 62.100 0.163 0.000 1.145 87 T CB 1.265 70.198 68.868 0.109 0.000 0.963 87 T HN 0.290 nan 8.240 nan 0.000 0.545 88 G N 1.964 110.857 108.800 0.154 0.000 2.350 88 G HA2 0.265 4.225 3.960 -0.001 0.000 0.304 88 G HA3 0.265 4.225 3.960 -0.001 0.000 0.304 88 G C -1.281 173.656 174.900 0.062 0.000 1.421 88 G CA -1.179 43.952 45.100 0.052 0.000 0.934 88 G HN 0.724 nan 8.290 nan 0.000 0.632 89 I N 0.510 121.049 120.570 -0.051 0.000 2.474 89 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 89 I C -0.508 175.461 176.117 -0.246 0.000 1.048 89 I CA -0.350 60.877 61.300 -0.121 0.000 1.383 89 I CB 0.796 38.632 38.000 -0.272 0.000 1.412 89 I HN 0.373 nan 8.210 nan 0.000 0.531 90 Y N 5.708 125.913 120.300 -0.158 0.000 2.331 90 Y HA 0.416 4.966 4.550 -0.000 0.000 0.338 90 Y C -0.535 175.395 175.900 0.050 0.000 0.992 90 Y CA -0.386 57.744 58.100 0.050 0.000 1.121 90 Y CB 0.977 39.531 38.460 0.157 0.000 1.184 90 Y HN 0.301 nan 8.280 nan 0.000 0.469 91 Y N 1.487 122.035 120.300 0.414 0.000 2.409 91 Y HA 0.469 5.018 4.550 -0.001 0.000 0.339 91 Y C -0.174 175.661 175.900 -0.109 0.000 1.033 91 Y CA -1.316 56.926 58.100 0.236 0.000 1.094 91 Y CB 1.613 40.279 38.460 0.344 0.000 1.210 91 Y HN 0.609 nan 8.280 nan 0.000 0.456 92 c N 4.070 122.518 118.600 -0.253 0.000 2.281 92 c HA 0.784 5.354 4.570 -0.001 0.000 0.323 92 c C 0.170 173.978 174.090 -0.469 0.000 1.270 92 c CA -0.122 55.684 56.329 -0.872 0.000 1.559 92 c CB -1.383 40.483 42.510 -1.073 0.000 2.239 92 c HN 0.945 nan 8.230 nan 0.000 0.488 93 T N 3.634 117.846 114.554 -0.570 0.000 2.940 93 T HA 0.582 4.932 4.350 -0.001 0.000 0.288 93 T C -0.482 174.021 174.700 -0.328 0.000 1.045 93 T CA -0.671 61.093 62.100 -0.559 0.000 1.018 93 T CB 1.301 69.471 68.868 -1.163 0.000 1.151 93 T HN 0.951 nan 8.240 nan 0.000 0.529 94 R N -0.455 119.897 120.500 -0.247 0.000 2.598 94 R HA 0.602 4.942 4.340 -0.001 0.000 0.279 94 R C 0.319 176.542 176.300 -0.129 0.000 0.984 94 R CA -0.707 55.285 56.100 -0.179 0.000 0.999 94 R CB 0.998 31.102 30.300 -0.327 0.000 1.114 94 R HN 0.935 nan 8.270 nan 0.000 0.493 95 G N 1.691 110.481 108.800 -0.017 0.000 2.663 95 G HA2 0.293 4.253 3.960 -0.001 0.000 0.320 95 G HA3 0.293 4.253 3.960 -0.001 0.000 0.320 95 G C 0.160 175.038 174.900 -0.036 0.000 0.937 95 G CA -0.441 44.679 45.100 0.034 0.000 1.332 95 G HN 0.746 nan 8.290 nan 0.000 0.461 96 G N 0.761 109.508 108.800 -0.089 0.000 2.554 96 G HA2 0.416 4.375 3.960 -0.001 0.000 0.238 96 G HA3 0.416 4.375 3.960 -0.001 0.000 0.238 96 G C 1.269 176.133 174.900 -0.060 0.000 1.259 96 G CA 0.258 45.306 45.100 -0.087 0.000 0.843 96 G HN 0.862 nan 8.290 nan 0.000 0.582 97 A N 0.761 123.592 122.820 0.019 0.000 2.019 97 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 97 A C 2.386 179.923 177.584 -0.077 0.000 1.164 97 A CA 2.126 54.147 52.037 -0.027 0.000 0.644 97 A CB -0.459 18.567 19.000 0.044 0.000 0.805 97 A HN 1.429 nan 8.150 nan 0.000 0.449 98 V N -3.403 116.470 119.914 -0.067 0.000 3.573 98 V HA 0.456 4.576 4.120 -0.001 0.000 0.270 98 V C 1.159 177.206 176.094 -0.078 0.000 1.221 98 V CA 0.418 62.676 62.300 -0.070 0.000 1.163 98 V CB -1.278 30.506 31.823 -0.066 0.000 0.847 98 V HN 1.581 nan 8.190 nan 0.000 0.468 99 G N 0.712 109.454 108.800 -0.097 0.000 2.520 99 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.264 99 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.264 99 G C -0.338 174.522 174.900 -0.066 0.000 1.140 99 G CA 0.156 45.203 45.100 -0.089 0.000 1.012 99 G HN 0.494 nan 8.290 nan 0.000 0.511 100 M N 1.442 121.044 119.600 0.003 0.000 2.206 100 M HA 0.270 4.750 4.480 -0.001 0.000 0.353 100 M C 1.266 177.614 176.300 0.081 0.000 1.242 100 M CA -0.296 54.983 55.300 -0.036 0.000 1.179 100 M CB 0.616 33.133 32.600 -0.138 0.000 1.374 100 M HN 0.392 nan 8.290 nan 0.000 0.427 101 D N 1.425 121.782 120.400 -0.072 0.000 2.137 101 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 101 D C -0.392 175.702 176.300 -0.342 0.000 0.970 101 D CA 1.390 55.248 54.000 -0.237 0.000 0.837 101 D CB -0.020 40.542 40.800 -0.398 0.000 0.981 101 D HN 0.343 nan 8.370 nan 0.000 0.475 102 Y N -1.052 119.266 120.300 0.030 0.000 2.350 102 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 102 Y C -0.755 175.246 175.900 0.168 0.000 0.961 102 Y CA -1.258 56.895 58.100 0.089 0.000 1.100 102 Y CB 1.293 39.684 38.460 -0.116 0.000 1.179 102 Y HN -0.161 nan 8.280 nan 0.000 0.454 103 W N 1.046 122.371 121.300 0.041 0.000 2.719 103 W HA 0.732 5.391 4.660 -0.001 0.000 0.352 103 W C 0.409 176.958 176.519 0.051 0.000 1.085 103 W CA -1.431 55.912 57.345 -0.003 0.000 1.187 103 W CB 1.083 30.468 29.460 -0.125 0.000 1.417 103 W HN 0.662 nan 8.180 nan 0.000 0.557 104 G N 0.311 109.310 108.800 0.332 0.000 2.588 104 G HA2 0.315 4.274 3.960 -0.001 0.000 0.281 104 G HA3 0.315 4.274 3.960 -0.001 0.000 0.281 104 G C 0.021 175.142 174.900 0.369 0.000 1.236 104 G CA -0.366 44.897 45.100 0.272 0.000 0.969 104 G HN 0.453 nan 8.290 nan 0.000 0.504 105 Q N -0.619 119.355 119.800 0.289 0.000 2.311 105 Q HA 0.354 4.693 4.340 -0.001 0.000 0.203 105 Q C 1.228 177.480 176.000 0.421 0.000 0.954 105 Q CA 0.810 56.791 55.803 0.297 0.000 0.885 105 Q CB -0.033 28.811 28.738 0.176 0.000 0.963 105 Q HN 1.271 nan 8.270 nan 0.000 0.471 106 G N -0.691 108.312 108.800 0.338 0.000 2.629 106 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.686 106 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.686 106 G C -0.833 174.091 174.900 0.041 0.000 1.232 106 G CA -0.438 44.695 45.100 0.056 0.000 0.803 106 G HN 0.136 nan 8.290 nan 0.000 0.638 107 T N -0.476 114.089 114.554 0.017 0.000 3.011 107 T HA 0.636 4.986 4.350 -0.001 0.000 0.303 107 T C 0.224 174.944 174.700 0.033 0.000 0.997 107 T CA 0.725 62.851 62.100 0.042 0.000 1.007 107 T CB 1.234 70.152 68.868 0.083 0.000 1.017 107 T HN 1.720 nan 8.240 nan 0.000 0.443 108 S N 3.240 118.942 115.700 0.002 0.000 2.564 108 S HA 0.606 5.075 4.470 -0.001 0.000 0.278 108 S C -0.370 174.241 174.600 0.018 0.000 1.333 108 S CA -0.345 57.863 58.200 0.013 0.000 1.048 108 S CB 0.263 63.447 63.200 -0.026 0.000 0.900 108 S HN 0.614 nan 8.310 nan 0.000 0.505 109 V N 4.598 124.557 119.914 0.075 0.000 2.577 109 V HA 0.484 4.604 4.120 -0.001 0.000 0.303 109 V C -0.394 175.734 176.094 0.057 0.000 1.042 109 V CA -0.647 61.672 62.300 0.030 0.000 0.872 109 V CB 2.096 33.904 31.823 -0.025 0.000 0.998 109 V HN 0.967 nan 8.190 nan 0.000 0.423 110 T N 4.134 118.699 114.554 0.017 0.000 2.840 110 T HA 0.552 4.902 4.350 -0.001 0.000 0.287 110 T C -0.522 174.214 174.700 0.059 0.000 0.991 110 T CA -0.428 61.695 62.100 0.039 0.000 0.964 110 T CB 1.681 70.546 68.868 -0.005 0.000 0.954 110 T HN 0.319 nan 8.240 nan 0.000 0.438 111 V N 3.015 122.978 119.914 0.081 0.000 2.370 111 V HA 0.838 4.957 4.120 -0.001 0.000 0.283 111 V C 0.136 176.292 176.094 0.103 0.000 1.023 111 V CA -0.361 61.985 62.300 0.076 0.000 0.857 111 V CB 1.306 33.171 31.823 0.070 0.000 0.985 111 V HN 0.947 nan 8.190 nan 0.000 0.443 112 S N 2.472 118.235 115.700 0.106 0.000 2.578 112 S HA 0.332 4.801 4.470 -0.001 0.000 0.272 112 S C 0.633 175.272 174.600 0.066 0.000 1.145 112 S CA 0.127 58.395 58.200 0.113 0.000 0.835 112 S CB 1.951 65.286 63.200 0.225 0.000 1.104 112 S HN 0.904 nan 8.310 nan 0.000 0.458 113 S N 1.446 117.159 115.700 0.023 0.000 2.558 113 S HA 0.445 4.915 4.470 -0.001 0.000 0.217 113 S C 0.851 175.421 174.600 -0.050 0.000 0.975 113 S CA 0.275 58.471 58.200 -0.008 0.000 0.912 113 S CB -0.202 62.988 63.200 -0.017 0.000 0.776 113 S HN 1.135 nan 8.310 nan 0.000 0.526 114 A N 2.622 125.381 122.820 -0.102 0.000 2.407 114 A HA 0.545 4.865 4.320 -0.001 0.000 0.248 114 A C 0.736 178.229 177.584 -0.152 0.000 1.082 114 A CA -0.267 51.604 52.037 -0.276 0.000 0.785 114 A CB 0.029 18.606 19.000 -0.705 0.000 1.020 114 A HN 0.491 nan 8.150 nan 0.000 0.489 115 T N -0.185 114.286 114.554 -0.139 0.000 2.934 115 T HA 0.560 4.909 4.350 -0.001 0.000 0.283 115 T C 0.408 175.182 174.700 0.123 0.000 1.005 115 T CA -0.420 61.689 62.100 0.015 0.000 1.041 115 T CB 0.740 69.624 68.868 0.026 0.000 1.042 115 T HN 0.574 nan 8.240 nan 0.000 0.505 116 T N 2.339 117.019 114.554 0.210 0.000 2.903 116 T HA 0.405 4.755 4.350 -0.001 0.000 0.314 116 T C -0.062 174.833 174.700 0.325 0.000 1.078 116 T CA -0.114 62.177 62.100 0.318 0.000 1.114 116 T CB 0.213 69.209 68.868 0.213 0.000 0.987 116 T HN 0.806 nan 8.240 nan 0.000 0.548 117 T N 1.705 116.525 114.554 0.442 0.000 3.335 117 T HA 0.546 4.895 4.350 -0.001 0.000 0.321 117 T C -0.123 174.795 174.700 0.363 0.000 0.960 117 T CA -0.744 61.587 62.100 0.385 0.000 1.034 117 T CB 1.123 70.317 68.868 0.543 0.000 1.040 117 T HN 0.829 nan 8.240 nan 0.000 0.454 118 A N 5.225 128.202 122.820 0.261 0.000 2.425 118 A HA 0.659 4.978 4.320 -0.001 0.000 0.242 118 A C -2.041 175.583 177.584 0.068 0.000 1.077 118 A CA -0.982 51.182 52.037 0.211 0.000 0.781 118 A CB -0.215 18.871 19.000 0.143 0.000 1.020 118 A HN 0.526 nan 8.150 nan 0.000 0.494 119 P HA 0.253 nan 4.420 nan 0.000 0.276 119 P C -0.593 176.656 177.300 -0.085 0.000 1.252 119 P CA -0.283 62.802 63.100 -0.024 0.000 0.802 119 P CB 1.101 32.715 31.700 -0.142 0.000 1.035 120 S N 0.133 115.753 115.700 -0.134 0.000 2.451 120 S HA 0.418 4.888 4.470 -0.001 0.000 0.301 120 S C -0.236 174.062 174.600 -0.503 0.000 1.116 120 S CA -0.579 57.436 58.200 -0.308 0.000 1.093 120 S CB 0.809 63.814 63.200 -0.326 0.000 1.017 120 S HN 0.195 nan 8.310 nan 0.000 0.482 121 V N 4.552 124.156 119.914 -0.517 0.000 2.409 121 V HA 0.465 4.584 4.120 -0.001 0.000 0.291 121 V C -1.364 174.457 176.094 -0.455 0.000 1.020 121 V CA -0.676 61.361 62.300 -0.439 0.000 0.848 121 V CB 0.706 32.387 31.823 -0.236 0.000 0.990 121 V HN 0.783 nan 8.190 nan 0.000 0.430 122 Y N 5.750 126.056 120.300 0.009 0.000 2.487 122 Y HA 0.639 5.188 4.550 -0.001 0.000 0.337 122 Y C -2.170 173.748 175.900 0.029 0.000 1.076 122 Y CA -3.181 54.930 58.100 0.019 0.000 1.115 122 Y CB 1.524 39.997 38.460 0.022 0.000 1.235 122 Y HN 0.389 nan 8.280 nan 0.000 0.468 123 P HA 0.309 nan 4.420 nan 0.000 0.286 123 P C -1.090 176.290 177.300 0.133 0.000 1.261 123 P CA -0.303 62.885 63.100 0.147 0.000 0.821 123 P CB 1.615 33.396 31.700 0.135 0.000 1.013 124 L N 3.103 124.393 121.223 0.112 0.000 2.313 124 L HA 0.404 4.744 4.340 -0.001 0.000 0.273 124 L C -0.200 176.687 176.870 0.028 0.000 1.028 124 L CA -0.740 54.144 54.840 0.073 0.000 0.871 124 L CB 1.381 43.483 42.059 0.072 0.000 1.242 124 L HN 0.090 nan 8.230 nan 0.000 0.434 125 V N 3.593 123.534 119.914 0.044 0.000 2.680 125 V HA 0.456 4.576 4.120 -0.001 0.000 0.309 125 V C -2.064 174.062 176.094 0.054 0.000 1.052 125 V CA -1.848 60.479 62.300 0.046 0.000 0.908 125 V CB 2.305 34.209 31.823 0.135 0.000 1.001 125 V HN 0.505 nan 8.190 nan 0.000 0.431 126 P HA 0.146 nan 4.420 nan 0.000 0.264 126 P C 0.140 177.483 177.300 0.072 0.000 1.183 126 P CA 0.222 63.357 63.100 0.059 0.000 0.763 126 P CB 0.428 32.175 31.700 0.077 0.000 0.807 127 G N 2.728 111.558 108.800 0.051 0.000 2.546 127 G HA2 0.165 4.124 3.960 -0.001 0.000 0.320 127 G HA3 0.165 4.124 3.960 -0.001 0.000 0.320 127 G C 0.155 175.084 174.900 0.048 0.000 0.984 127 G CA -0.348 44.782 45.100 0.049 0.000 1.183 127 G HN 0.844 nan 8.290 nan 0.000 0.443 128 C N 2.856 122.191 119.300 0.058 0.000 0.651 128 C HA 0.102 4.561 4.460 -0.001 0.000 0.544 128 C C 1.114 176.126 174.990 0.037 0.000 1.170 128 C CA 1.243 60.290 59.018 0.049 0.000 2.072 128 C CB -2.275 25.489 27.740 0.039 0.000 3.558 128 C HN 0.900 nan 8.230 nan 0.000 0.467 129 S N 3.269 118.992 115.700 0.039 0.000 2.752 129 S HA 0.567 5.037 4.470 -0.001 0.000 0.284 129 S C -1.478 173.140 174.600 0.029 0.000 1.189 129 S CA -0.585 57.633 58.200 0.029 0.000 0.835 129 S CB 1.324 64.539 63.200 0.025 0.000 1.192 129 S HN 0.760 nan 8.310 nan 0.000 0.506 130 D N 2.060 122.473 120.400 0.022 0.000 2.210 130 D HA 0.262 4.902 4.640 -0.001 0.000 0.249 130 D C -0.540 175.772 176.300 0.021 0.000 1.078 130 D CA 0.031 54.044 54.000 0.020 0.000 0.875 130 D CB 1.283 42.092 40.800 0.015 0.000 1.175 130 D HN 0.484 nan 8.370 nan 0.000 0.440 131 T N 1.238 115.805 114.554 0.023 0.000 2.891 131 T HA 0.138 4.488 4.350 -0.001 0.000 0.258 131 T C 0.607 175.315 174.700 0.014 0.000 0.942 131 T CA 0.070 62.183 62.100 0.022 0.000 1.200 131 T CB -0.464 68.419 68.868 0.025 0.000 0.922 131 T HN 0.372 nan 8.240 nan 0.000 0.585 132 S N 1.651 117.357 115.700 0.010 0.000 2.539 132 S HA 0.550 5.020 4.470 -0.001 0.000 0.185 132 S C 0.174 174.775 174.600 0.001 0.000 1.181 132 S CA -0.675 57.529 58.200 0.005 0.000 1.216 132 S CB 0.494 63.698 63.200 0.005 0.000 1.476 132 S HN 0.816 nan 8.310 nan 0.000 0.395 133 G N 0.730 109.528 108.800 -0.002 0.000 3.967 133 G HA2 0.487 4.447 3.960 -0.001 0.000 0.275 133 G HA3 0.487 4.447 3.960 -0.001 0.000 0.275 133 G C -0.079 174.811 174.900 -0.016 0.000 3.717 133 G CA 0.118 45.213 45.100 -0.009 0.000 0.565 133 G HN 0.759 nan 8.290 nan 0.000 0.255 134 S N -0.166 115.526 115.700 -0.014 0.000 2.924 134 S HA -0.254 4.216 4.470 -0.001 0.000 0.634 134 S C 1.624 176.212 174.600 -0.020 0.000 3.063 134 S CA 0.824 59.013 58.200 -0.020 0.000 3.276 134 S CB -0.888 62.293 63.200 -0.031 0.000 0.332 134 S HN 1.212 nan 8.310 nan 0.000 1.789 135 S N -0.855 114.828 115.700 -0.030 0.000 2.511 135 S HA 0.451 4.921 4.470 -0.001 0.000 0.214 135 S C -0.268 174.330 174.600 -0.003 0.000 0.997 135 S CA 0.490 58.685 58.200 -0.008 0.000 0.908 135 S CB 0.132 63.337 63.200 0.009 0.000 0.803 135 S HN 0.565 nan 8.310 nan 0.000 0.504 136 V N 2.048 121.944 119.914 -0.029 0.000 2.610 136 V HA 0.304 4.423 4.120 -0.001 0.000 0.288 136 V C -0.810 175.196 176.094 -0.146 0.000 1.055 136 V CA -0.809 61.465 62.300 -0.044 0.000 0.902 136 V CB 1.350 33.192 31.823 0.031 0.000 1.030 136 V HN 0.106 nan 8.190 nan 0.000 0.448 137 T N 6.818 121.283 114.554 -0.148 0.000 2.771 137 T HA 0.743 5.093 4.350 -0.001 0.000 0.291 137 T C -0.277 174.264 174.700 -0.265 0.000 0.954 137 T CA -0.063 61.916 62.100 -0.203 0.000 1.045 137 T CB 0.649 69.435 68.868 -0.136 0.000 0.917 137 T HN 0.366 nan 8.240 nan 0.000 0.484 138 L N 2.031 123.030 121.223 -0.373 0.000 2.371 138 L HA 0.906 5.245 4.340 -0.001 0.000 0.262 138 L C 0.470 177.169 176.870 -0.285 0.000 1.006 138 L CA -0.893 53.722 54.840 -0.375 0.000 0.818 138 L CB 2.473 44.175 42.059 -0.595 0.000 1.354 138 L HN 0.825 nan 8.230 nan 0.000 0.415 139 G N -0.187 108.603 108.800 -0.016 0.000 2.663 139 G HA2 0.574 4.534 3.960 -0.001 0.000 0.299 139 G HA3 0.574 4.534 3.960 -0.001 0.000 0.299 139 G C -2.168 172.945 174.900 0.355 0.000 1.372 139 G CA -0.364 44.889 45.100 0.254 0.000 0.781 139 G HN 0.565 nan 8.290 nan 0.000 0.491 140 c N -0.186 118.615 118.600 0.336 0.000 2.431 140 c HA 0.663 5.233 4.570 -0.001 0.000 0.321 140 c C -0.418 173.737 174.090 0.109 0.000 1.202 140 c CA -0.558 55.852 56.329 0.135 0.000 1.398 140 c CB 0.508 42.983 42.510 -0.059 0.000 2.047 140 c HN 0.723 nan 8.230 nan 0.000 0.465 141 L N 4.798 126.085 121.223 0.107 0.000 2.264 141 L HA 0.675 5.015 4.340 -0.001 0.000 0.289 141 L C -0.505 176.399 176.870 0.056 0.000 1.044 141 L CA 0.228 55.142 54.840 0.123 0.000 0.807 141 L CB 1.114 43.292 42.059 0.199 0.000 1.192 141 L HN 0.522 nan 8.230 nan 0.000 0.425 142 V N 6.149 126.105 119.914 0.070 0.000 2.347 142 V HA 0.502 4.622 4.120 -0.001 0.000 0.280 142 V C 0.021 176.220 176.094 0.175 0.000 1.021 142 V CA -0.633 61.703 62.300 0.061 0.000 0.847 142 V CB 0.980 32.838 31.823 0.058 0.000 0.990 142 V HN 0.753 nan 8.190 nan 0.000 0.444 143 K N 2.398 122.859 120.400 0.102 0.000 2.395 143 K HA 0.700 5.020 4.320 -0.001 0.000 0.245 143 K C 0.796 177.449 176.600 0.087 0.000 1.017 143 K CA -0.525 55.831 56.287 0.114 0.000 0.852 143 K CB 1.883 34.464 32.500 0.136 0.000 1.311 143 K HN 0.816 nan 8.250 nan 0.000 0.452 144 G N 1.522 110.338 108.800 0.027 0.000 2.390 144 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.299 144 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.299 144 G C -0.495 174.518 174.900 0.188 0.000 1.002 144 G CA 1.209 46.270 45.100 -0.066 0.000 0.979 144 G HN 0.528 nan 8.290 nan 0.000 0.513 145 Y N -2.356 118.117 120.300 0.289 0.000 2.567 145 Y HA 0.884 5.434 4.550 -0.001 0.000 0.333 145 Y C -0.498 175.686 175.900 0.474 0.000 1.106 145 Y CA -3.299 54.925 58.100 0.206 0.000 1.157 145 Y CB 1.502 39.824 38.460 -0.230 0.000 1.277 145 Y HN 0.498 nan 8.280 nan 0.000 0.490 146 F N 2.260 122.482 119.950 0.453 0.000 2.660 146 F HA 0.547 5.074 4.527 -0.001 0.000 0.320 146 F C -3.051 173.011 175.800 0.436 0.000 1.099 146 F CA -2.217 56.017 58.000 0.391 0.000 1.061 146 F CB 1.683 40.765 39.000 0.137 0.000 1.300 146 F HN 0.388 nan 8.300 nan 0.000 0.479 147 P HA 0.288 nan 4.420 nan 0.000 0.337 147 P C -1.152 175.999 177.300 -0.249 0.000 1.404 147 P CA -0.048 62.575 63.100 -0.795 0.000 0.864 147 P CB 0.558 31.839 31.700 -0.697 0.000 2.124 148 E N -0.547 119.398 120.200 -0.426 0.000 2.221 148 E HA 0.465 4.814 4.350 -0.001 0.000 0.268 148 E C -2.285 174.226 176.600 -0.149 0.000 0.933 148 E CA -2.165 54.047 56.400 -0.313 0.000 0.809 148 E CB 1.229 30.583 29.700 -0.576 0.000 1.190 148 E HN 0.251 nan 8.360 nan 0.000 0.406 149 P HA 0.393 nan 4.420 nan 0.000 0.321 149 P C -1.387 175.858 177.300 -0.091 0.000 1.277 149 P CA -0.598 62.448 63.100 -0.091 0.000 0.839 149 P CB 1.358 33.014 31.700 -0.074 0.000 1.352 150 V N -3.296 116.498 119.914 -0.201 0.000 2.760 150 V HA 0.793 4.913 4.120 -0.001 0.000 0.309 150 V C -0.557 175.436 176.094 -0.167 0.000 1.077 150 V CA -0.575 61.568 62.300 -0.261 0.000 0.910 150 V CB 1.150 32.594 31.823 -0.631 0.000 1.008 150 V HN 0.796 nan 8.190 nan 0.000 0.424 151 T N 1.280 115.757 114.554 -0.128 0.000 2.797 151 T HA 0.792 5.141 4.350 -0.001 0.000 0.279 151 T C -0.529 174.097 174.700 -0.123 0.000 0.991 151 T CA -0.675 61.370 62.100 -0.091 0.000 0.979 151 T CB 1.399 70.234 68.868 -0.055 0.000 0.943 151 T HN 0.998 nan 8.240 nan 0.000 0.444 152 V N 3.731 123.579 119.914 -0.110 0.000 2.398 152 V HA 0.575 4.695 4.120 -0.001 0.000 0.286 152 V C 0.063 176.065 176.094 -0.153 0.000 1.026 152 V CA -0.777 61.416 62.300 -0.179 0.000 0.868 152 V CB 1.330 33.053 31.823 -0.167 0.000 0.982 152 V HN 0.901 nan 8.190 nan 0.000 0.443 153 K N 2.954 123.198 120.400 -0.259 0.000 2.385 153 K HA 0.555 4.875 4.320 -0.001 0.000 0.248 153 K C -1.735 174.663 176.600 -0.337 0.000 0.955 153 K CA -0.621 55.573 56.287 -0.154 0.000 0.816 153 K CB 2.585 35.034 32.500 -0.085 0.000 1.250 153 K HN 0.560 nan 8.250 nan 0.000 0.434 154 W N 1.725 122.998 121.300 -0.045 0.000 2.478 154 W HA 0.308 4.967 4.660 -0.001 0.000 0.318 154 W C 0.227 176.743 176.519 -0.004 0.000 1.062 154 W CA -0.221 57.099 57.345 -0.041 0.000 1.210 154 W CB 0.936 30.377 29.460 -0.032 0.000 1.325 154 W HN 0.607 nan 8.180 nan 0.000 0.496 155 N N 3.299 122.103 118.700 0.173 0.000 2.727 155 N HA -0.296 4.443 4.740 -0.001 0.000 0.249 155 N C -0.501 175.197 175.510 0.313 0.000 1.048 155 N CA 1.558 54.748 53.050 0.232 0.000 0.714 155 N CB -1.544 37.092 38.487 0.249 0.000 0.959 155 N HN 0.805 nan 8.380 nan 0.000 0.544 156 Y N -2.742 117.573 120.300 0.025 0.000 4.604 156 Y HA -0.299 4.251 4.550 -0.001 0.000 0.230 156 Y C 1.590 177.506 175.900 0.026 0.000 1.066 156 Y CA 2.116 60.222 58.100 0.010 0.000 1.990 156 Y CB -1.628 36.840 38.460 0.013 0.000 1.619 156 Y HN 0.527 nan 8.280 nan 0.000 0.649 157 G N -1.974 106.918 108.800 0.153 0.000 2.232 157 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.226 157 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.226 157 G C 1.183 176.160 174.900 0.129 0.000 0.996 157 G CA 0.691 45.867 45.100 0.127 0.000 0.626 157 G HN 1.322 nan 8.290 nan 0.000 0.509 158 A N -0.221 122.688 122.820 0.148 0.000 1.902 158 A HA 0.328 4.648 4.320 -0.001 0.000 0.217 158 A C 1.411 179.061 177.584 0.109 0.000 1.181 158 A CA 1.660 53.767 52.037 0.116 0.000 0.623 158 A CB -0.100 18.972 19.000 0.119 0.000 0.818 158 A HN 1.102 nan 8.150 nan 0.000 0.443 159 L N 1.809 123.117 121.223 0.142 0.000 2.295 159 L HA 0.320 4.660 4.340 -0.001 0.000 0.288 159 L C 0.484 177.427 176.870 0.121 0.000 1.079 159 L CA 0.975 55.889 54.840 0.123 0.000 0.830 159 L CB 0.555 42.711 42.059 0.161 0.000 1.200 159 L HN 0.375 nan 8.230 nan 0.000 0.438 160 S N 0.707 116.450 115.700 0.072 0.000 2.937 160 S HA 0.265 4.734 4.470 -0.001 0.000 0.252 160 S C 0.295 174.908 174.600 0.022 0.000 1.022 160 S CA -0.523 57.714 58.200 0.062 0.000 1.079 160 S CB 0.247 63.485 63.200 0.064 0.000 1.035 160 S HN 0.470 nan 8.310 nan 0.000 0.594 161 S N 1.453 117.150 115.700 -0.005 0.000 2.437 161 S HA 0.664 5.134 4.470 -0.001 0.000 0.305 161 S C 0.930 175.494 174.600 -0.060 0.000 1.109 161 S CA -0.001 58.185 58.200 -0.023 0.000 1.099 161 S CB 1.055 64.244 63.200 -0.017 0.000 1.004 161 S HN 1.191 nan 8.310 nan 0.000 0.475 162 G N 1.836 110.602 108.800 -0.056 0.000 2.160 162 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.251 162 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.251 162 G C 0.011 174.838 174.900 -0.122 0.000 1.008 162 G CA -0.072 44.979 45.100 -0.082 0.000 0.724 162 G HN 0.675 nan 8.290 nan 0.000 0.514 163 V N 1.593 121.450 119.914 -0.095 0.000 2.530 163 V HA 0.557 4.676 4.120 -0.001 0.000 0.282 163 V C 0.576 176.649 176.094 -0.035 0.000 1.048 163 V CA -0.263 61.975 62.300 -0.103 0.000 0.997 163 V CB 1.286 33.112 31.823 0.005 0.000 0.987 163 V HN 0.342 nan 8.190 nan 0.000 0.477 164 R N 3.116 123.596 120.500 -0.033 0.000 2.435 164 R HA 0.477 4.816 4.340 -0.001 0.000 0.308 164 R C -0.904 175.427 176.300 0.053 0.000 0.975 164 R CA -0.403 55.700 56.100 0.005 0.000 0.867 164 R CB 1.897 32.184 30.300 -0.020 0.000 1.171 164 R HN 0.638 nan 8.270 nan 0.000 0.470 165 T N 2.708 117.304 114.554 0.070 0.000 2.809 165 T HA 0.225 4.574 4.350 -0.001 0.000 0.296 165 T C 0.888 175.630 174.700 0.069 0.000 1.015 165 T CA -0.626 61.528 62.100 0.089 0.000 0.954 165 T CB 1.448 70.375 68.868 0.099 0.000 0.950 165 T HN 0.394 nan 8.240 nan 0.000 0.450 166 V N 1.974 121.930 119.914 0.070 0.000 3.611 166 V HA 0.523 4.643 4.120 -0.001 0.000 0.296 166 V C 0.920 177.058 176.094 0.073 0.000 1.091 166 V CA -0.664 61.674 62.300 0.064 0.000 1.103 166 V CB 0.680 32.541 31.823 0.064 0.000 1.157 166 V HN 0.745 nan 8.190 nan 0.000 0.471 167 S N 0.362 116.105 115.700 0.071 0.000 2.617 167 S HA 0.462 4.932 4.470 -0.001 0.000 0.269 167 S C 0.310 174.975 174.600 0.108 0.000 1.292 167 S CA -0.012 58.236 58.200 0.081 0.000 1.010 167 S CB 0.589 63.831 63.200 0.069 0.000 0.944 167 S HN 1.692 nan 8.310 nan 0.000 0.536 168 S N 2.176 117.958 115.700 0.137 0.000 2.601 168 S HA 0.625 5.095 4.470 -0.001 0.000 0.271 168 S C -0.489 174.225 174.600 0.190 0.000 1.305 168 S CA -0.677 57.641 58.200 0.196 0.000 1.022 168 S CB 0.816 64.174 63.200 0.263 0.000 0.940 168 S HN 0.598 nan 8.310 nan 0.000 0.525 169 V N 2.225 122.238 119.914 0.164 0.000 2.656 169 V HA 0.534 4.653 4.120 -0.001 0.000 0.307 169 V C -0.540 175.537 176.094 -0.029 0.000 1.051 169 V CA -1.016 61.333 62.300 0.081 0.000 0.893 169 V CB 1.299 33.147 31.823 0.041 0.000 0.999 169 V HN 0.913 nan 8.190 nan 0.000 0.426 170 L N 3.783 124.909 121.223 -0.161 0.000 2.260 170 L HA 0.699 5.038 4.340 -0.001 0.000 0.289 170 L C -0.334 176.393 176.870 -0.239 0.000 1.057 170 L CA 0.577 55.137 54.840 -0.468 0.000 0.811 170 L CB 0.918 42.646 42.059 -0.552 0.000 1.184 170 L HN 0.938 nan 8.230 nan 0.000 0.429 171 Q N 3.081 122.762 119.800 -0.198 0.000 2.309 171 Q HA 0.408 4.747 4.340 -0.001 0.000 0.273 171 Q C -0.236 175.750 176.000 -0.023 0.000 1.040 171 Q CA -0.303 55.450 55.803 -0.083 0.000 0.834 171 Q CB 1.839 30.555 28.738 -0.036 0.000 1.345 171 Q HN 0.713 nan 8.270 nan 0.000 0.414 172 S N 2.312 118.007 115.700 -0.009 0.000 3.641 172 S HA -0.227 4.242 4.470 -0.001 0.000 0.346 172 S C 0.794 175.436 174.600 0.070 0.000 1.074 172 S CA 1.306 59.537 58.200 0.052 0.000 1.026 172 S CB -1.752 61.512 63.200 0.107 0.000 0.908 172 S HN 1.544 nan 8.310 nan 0.000 0.479 173 G N -1.125 107.605 108.800 -0.117 0.000 2.168 173 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 173 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 173 G C -0.105 174.391 174.900 -0.673 0.000 0.977 173 G CA 0.616 45.495 45.100 -0.369 0.000 0.659 173 G HN 0.745 nan 8.290 nan 0.000 0.533 174 F N -1.181 118.696 119.950 -0.122 0.000 2.588 174 F HA 0.712 5.239 4.527 -0.001 0.000 0.310 174 F C 0.239 175.863 175.800 -0.293 0.000 1.082 174 F CA -1.475 56.465 58.000 -0.099 0.000 0.929 174 F CB 1.238 40.210 39.000 -0.047 0.000 1.254 174 F HN -0.001 nan 8.300 nan 0.000 0.455 175 Y N 0.687 120.861 120.300 -0.210 0.000 2.392 175 Y HA 0.649 5.199 4.550 -0.001 0.000 0.323 175 Y C 0.437 175.977 175.900 -0.600 0.000 1.291 175 Y CA -0.298 57.490 58.100 -0.519 0.000 1.345 175 Y CB 1.720 39.633 38.460 -0.911 0.000 1.320 175 Y HN 0.582 nan 8.280 nan 0.000 0.518 176 S N 0.679 116.300 115.700 -0.131 0.000 2.611 176 S HA 0.776 5.245 4.470 -0.001 0.000 0.270 176 S C -1.751 172.962 174.600 0.188 0.000 1.131 176 S CA -0.897 57.352 58.200 0.083 0.000 0.826 176 S CB 1.365 64.608 63.200 0.072 0.000 1.095 176 S HN 0.952 nan 8.310 nan 0.000 0.461 177 L N -2.094 119.259 121.223 0.217 0.000 3.104 177 L HA 1.008 5.347 4.340 -0.001 0.000 0.290 177 L C -1.062 175.893 176.870 0.141 0.000 0.993 177 L CA -0.387 54.555 54.840 0.169 0.000 1.016 177 L CB 0.800 42.971 42.059 0.187 0.000 1.599 177 L HN 1.392 nan 8.230 nan 0.000 0.365 178 S N -1.203 114.569 115.700 0.120 0.000 2.537 178 S HA 0.852 5.322 4.470 -0.001 0.000 0.270 178 S C -1.027 173.652 174.600 0.132 0.000 1.142 178 S CA -0.228 58.044 58.200 0.119 0.000 0.870 178 S CB 1.389 64.654 63.200 0.109 0.000 1.112 178 S HN 1.156 nan 8.310 nan 0.000 0.466 179 S N 0.912 116.725 115.700 0.188 0.000 2.526 179 S HA 0.864 5.334 4.470 -0.001 0.000 0.293 179 S C -1.457 173.348 174.600 0.342 0.000 1.092 179 S CA -0.619 57.747 58.200 0.277 0.000 0.980 179 S CB 0.412 63.832 63.200 0.367 0.000 1.048 179 S HN 0.670 nan 8.310 nan 0.000 0.483 180 L N 3.166 124.464 121.223 0.125 0.000 2.376 180 L HA 0.833 5.173 4.340 -0.001 0.000 0.258 180 L C -0.663 175.941 176.870 -0.444 0.000 1.013 180 L CA -0.819 53.931 54.840 -0.150 0.000 0.822 180 L CB 1.974 43.969 42.059 -0.107 0.000 1.388 180 L HN 0.475 nan 8.230 nan 0.000 0.413 181 V N -0.328 119.146 119.914 -0.733 0.000 2.925 181 V HA 0.731 4.851 4.120 -0.001 0.000 0.311 181 V C -1.059 174.754 176.094 -0.467 0.000 1.104 181 V CA -0.060 61.824 62.300 -0.694 0.000 0.954 181 V CB 2.682 33.839 31.823 -1.111 0.000 1.022 181 V HN 0.796 nan 8.190 nan 0.000 0.427 182 T N 5.394 119.763 114.554 -0.308 0.000 2.791 182 T HA 0.616 4.965 4.350 -0.001 0.000 0.288 182 T C -0.442 174.155 174.700 -0.172 0.000 0.999 182 T CA -0.267 61.702 62.100 -0.218 0.000 0.952 182 T CB 1.130 69.912 68.868 -0.143 0.000 0.938 182 T HN 1.026 nan 8.240 nan 0.000 0.444 183 V N 1.742 121.562 119.914 -0.157 0.000 2.994 183 V HA 0.802 4.921 4.120 -0.001 0.000 0.318 183 V C -3.011 173.071 176.094 -0.021 0.000 1.085 183 V CA -3.453 58.798 62.300 -0.081 0.000 0.998 183 V CB 1.430 33.210 31.823 -0.072 0.000 1.063 183 V HN 0.435 nan 8.190 nan 0.000 0.447 184 P HA 0.258 nan 4.420 nan 0.000 0.271 184 P C 0.831 178.174 177.300 0.070 0.000 1.216 184 P CA 0.206 63.326 63.100 0.033 0.000 0.771 184 P CB 0.942 32.661 31.700 0.032 0.000 0.864 185 S N 1.441 117.179 115.700 0.063 0.000 2.428 185 S HA -0.207 4.263 4.470 -0.001 0.000 0.240 185 S C 1.642 176.300 174.600 0.097 0.000 1.036 185 S CA 2.124 60.375 58.200 0.086 0.000 1.009 185 S CB -0.721 62.513 63.200 0.057 0.000 0.803 185 S HN 0.699 nan 8.310 nan 0.000 0.486 186 S N 0.523 116.268 115.700 0.074 0.000 2.502 186 S HA 0.008 4.477 4.470 -0.001 0.000 0.215 186 S C 1.730 176.373 174.600 0.071 0.000 1.009 186 S CA 0.646 58.881 58.200 0.058 0.000 0.908 186 S CB -0.490 62.730 63.200 0.035 0.000 0.801 186 S HN 0.617 nan 8.310 nan 0.000 0.505 187 T N -2.935 111.681 114.554 0.103 0.000 3.085 187 T HA 0.105 4.454 4.350 -0.001 0.000 0.263 187 T C -0.082 174.739 174.700 0.203 0.000 1.127 187 T CA -0.079 62.093 62.100 0.120 0.000 1.103 187 T CB -0.431 68.502 68.868 0.108 0.000 0.921 187 T HN 0.577 nan 8.240 nan 0.000 0.510 188 W N 1.450 122.755 121.300 0.009 0.000 2.998 188 W HA 0.551 5.211 4.660 -0.000 0.000 0.335 188 W C -2.831 173.696 176.519 0.013 0.000 1.110 188 W CA -2.390 54.964 57.345 0.015 0.000 1.230 188 W CB 2.121 31.587 29.460 0.010 0.000 1.405 188 W HN -0.176 nan 8.180 nan 0.000 0.493 189 P HA 0.003 nan 4.420 nan 0.000 0.262 189 P C 1.380 178.442 177.300 -0.397 0.000 1.304 189 P CA 0.726 63.154 63.100 -1.121 0.000 0.859 189 P CB 0.445 31.318 31.700 -1.378 0.000 1.310 190 S N -1.371 114.208 115.700 -0.201 0.000 2.420 190 S HA -0.169 4.300 4.470 -0.001 0.000 0.237 190 S C 0.910 175.488 174.600 -0.038 0.000 1.023 190 S CA 0.908 59.051 58.200 -0.095 0.000 0.991 190 S CB -0.695 62.477 63.200 -0.046 0.000 0.792 190 S HN 0.252 nan 8.310 nan 0.000 0.488 191 Q N 1.139 120.946 119.800 0.011 0.000 2.348 191 Q HA 0.457 4.796 4.340 -0.001 0.000 0.271 191 Q C -0.889 175.204 176.000 0.154 0.000 1.067 191 Q CA -0.628 55.223 55.803 0.080 0.000 0.839 191 Q CB 1.850 30.651 28.738 0.106 0.000 1.354 191 Q HN 0.438 nan 8.270 nan 0.000 0.447 192 T N -1.501 113.151 114.554 0.162 0.000 2.806 192 T HA 0.524 4.873 4.350 -0.001 0.000 0.290 192 T C -0.036 174.828 174.700 0.274 0.000 0.966 192 T CA -0.620 61.615 62.100 0.224 0.000 1.060 192 T CB 0.747 69.711 68.868 0.161 0.000 0.927 192 T HN 0.259 nan 8.240 nan 0.000 0.485 193 V N 4.606 124.730 119.914 0.351 0.000 2.555 193 V HA 0.714 4.834 4.120 -0.001 0.000 0.302 193 V C 0.073 176.337 176.094 0.284 0.000 1.038 193 V CA -1.014 61.468 62.300 0.302 0.000 0.887 193 V CB 1.198 33.147 31.823 0.210 0.000 0.991 193 V HN 1.064 nan 8.190 nan 0.000 0.434 194 I N 2.124 122.843 120.570 0.249 0.000 2.802 194 I HA 0.817 4.986 4.170 -0.001 0.000 0.298 194 I C -0.303 175.703 176.117 -0.185 0.000 1.176 194 I CA -0.601 60.739 61.300 0.065 0.000 1.025 194 I CB 2.055 40.063 38.000 0.012 0.000 1.243 194 I HN 0.717 nan 8.210 nan 0.000 0.424 195 c N 2.661 120.939 118.600 -0.537 0.000 2.366 195 c HA 0.601 5.171 4.570 -0.001 0.000 0.345 195 c C -0.385 173.324 174.090 -0.635 0.000 1.209 195 c CA -0.472 55.227 56.329 -1.051 0.000 2.050 195 c CB 0.823 42.441 42.510 -1.486 0.000 2.359 195 c HN 0.851 nan 8.230 nan 0.000 0.527 196 N N 2.113 120.446 118.700 -0.612 0.000 2.626 196 N HA 0.359 5.099 4.740 -0.001 0.000 0.242 196 N C -1.137 174.156 175.510 -0.361 0.000 1.005 196 N CA -0.181 52.595 53.050 -0.456 0.000 0.905 196 N CB 1.900 40.105 38.487 -0.471 0.000 1.128 196 N HN 0.608 nan 8.380 nan 0.000 0.512 197 V N 1.670 121.400 119.914 -0.308 0.000 2.383 197 V HA 0.532 4.651 4.120 -0.001 0.000 0.275 197 V C 0.347 176.329 176.094 -0.186 0.000 1.036 197 V CA -0.570 61.580 62.300 -0.251 0.000 0.889 197 V CB 0.982 32.658 31.823 -0.245 0.000 0.985 197 V HN 0.623 nan 8.190 nan 0.000 0.459 198 A N 3.594 126.319 122.820 -0.159 0.000 2.350 198 A HA 0.779 5.099 4.320 -0.001 0.000 0.324 198 A C -0.834 176.712 177.584 -0.065 0.000 1.118 198 A CA -0.493 51.483 52.037 -0.101 0.000 0.783 198 A CB 1.020 19.967 19.000 -0.088 0.000 1.236 198 A HN 0.953 nan 8.150 nan 0.000 0.457 199 H N 2.823 121.797 119.070 -0.159 0.000 2.761 199 H HA 0.415 4.971 4.556 -0.001 0.000 0.263 199 H C -2.535 172.733 175.328 -0.099 0.000 1.292 199 H CA -1.995 53.953 56.048 -0.167 0.000 1.540 199 H CB 1.289 30.949 29.762 -0.170 0.000 1.569 199 H HN 0.312 nan 8.280 nan 0.000 0.510 200 P HA -0.284 nan 4.420 nan 0.000 0.217 200 P C 1.404 178.522 177.300 -0.302 0.000 1.162 200 P CA 2.716 65.690 63.100 -0.210 0.000 0.901 200 P CB 0.170 31.784 31.700 -0.144 0.000 0.793 201 A N -0.249 122.275 122.820 -0.493 0.000 1.917 201 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 201 A C 2.230 179.642 177.584 -0.287 0.000 1.182 201 A CA 2.750 54.557 52.037 -0.383 0.000 0.633 201 A CB -1.607 17.167 19.000 -0.376 0.000 0.819 201 A HN 0.397 nan 8.150 nan 0.000 0.448 202 S N -1.985 113.487 115.700 -0.379 0.000 2.575 202 S HA 0.213 4.683 4.470 -0.001 0.000 0.215 202 S C 0.660 175.218 174.600 -0.070 0.000 0.966 202 S CA 0.613 58.754 58.200 -0.098 0.000 0.911 202 S CB -0.150 63.103 63.200 0.088 0.000 0.780 202 S HN 0.533 nan 8.310 nan 0.000 0.514 203 K N -0.006 120.325 120.400 -0.115 0.000 3.130 203 K HA -0.143 4.176 4.320 -0.001 0.000 0.282 203 K C 0.008 176.585 176.600 -0.039 0.000 1.145 203 K CA 0.787 57.032 56.287 -0.069 0.000 0.831 203 K CB -2.551 29.919 32.500 -0.049 0.000 1.226 203 K HN 0.672 nan 8.250 nan 0.000 0.478 204 V N -2.079 117.820 119.914 -0.025 0.000 2.630 204 V HA 0.688 4.807 4.120 -0.001 0.000 0.305 204 V C -0.258 175.824 176.094 -0.021 0.000 1.046 204 V CA -0.751 61.544 62.300 -0.008 0.000 0.934 204 V CB 2.172 34.006 31.823 0.018 0.000 1.003 204 V HN 0.122 nan 8.190 nan 0.000 0.451 205 D N 3.285 123.665 120.400 -0.034 0.000 2.481 205 D HA 0.483 5.122 4.640 -0.001 0.000 0.246 205 D C -1.206 175.049 176.300 -0.074 0.000 1.109 205 D CA -0.219 53.745 54.000 -0.059 0.000 0.845 205 D CB 1.801 42.571 40.800 -0.049 0.000 1.160 205 D HN 0.742 nan 8.370 nan 0.000 0.534 206 L N 4.616 125.774 121.223 -0.108 0.000 2.296 206 L HA 0.531 4.870 4.340 -0.001 0.000 0.286 206 L C -0.380 176.390 176.870 -0.167 0.000 1.023 206 L CA -0.575 54.193 54.840 -0.119 0.000 0.812 206 L CB 1.267 43.251 42.059 -0.125 0.000 1.223 206 L HN 0.373 nan 8.230 nan 0.000 0.421 207 I N 4.884 125.370 120.570 -0.140 0.000 2.389 207 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 207 I C -0.464 175.582 176.117 -0.119 0.000 0.999 207 I CA -0.576 60.623 61.300 -0.169 0.000 1.129 207 I CB 1.656 39.577 38.000 -0.131 0.000 1.288 207 I HN 0.495 nan 8.210 nan 0.000 0.444 208 K N 6.652 126.966 120.400 -0.142 0.000 2.464 208 K HA 0.451 4.771 4.320 -0.001 0.000 0.253 208 K C -1.230 175.345 176.600 -0.042 0.000 0.933 208 K CA -0.624 55.618 56.287 -0.076 0.000 0.801 208 K CB 2.188 34.638 32.500 -0.084 0.000 1.271 208 K HN 0.689 nan 8.250 nan 0.000 0.430 209 E N 3.520 123.741 120.200 0.035 0.000 2.165 209 E HA 0.409 4.759 4.350 -0.001 0.000 0.266 209 E C -2.619 174.083 176.600 0.169 0.000 0.889 209 E CA -2.331 54.133 56.400 0.106 0.000 0.756 209 E CB 1.645 31.419 29.700 0.124 0.000 1.131 209 E HN 0.212 nan 8.360 nan 0.000 0.411 210 P HA 0.139 nan 4.420 nan 0.000 0.279 210 P C -0.912 176.707 177.300 0.532 0.000 1.318 210 P CA -0.068 63.213 63.100 0.302 0.000 0.819 210 P CB 1.174 32.989 31.700 0.192 0.000 0.927 211 S N 1.680 117.615 115.700 0.392 0.000 2.707 211 S HA 0.562 5.031 4.470 -0.001 0.000 0.276 211 S C 1.037 175.870 174.600 0.388 0.000 1.179 211 S CA -0.427 57.947 58.200 0.291 0.000 0.992 211 S CB 0.864 64.139 63.200 0.125 0.000 1.030 211 S HN 0.447 nan 8.310 nan 0.000 0.554 212 G N 2.683 111.497 108.800 0.023 0.000 3.860 212 G HA2 0.396 4.355 3.960 -0.001 0.000 0.269 212 G HA3 0.396 4.355 3.960 -0.001 0.000 0.269 212 G C -1.496 173.448 174.900 0.074 0.000 1.112 212 G CA -0.817 44.320 45.100 0.062 0.000 1.674 212 G HN 0.485 nan 8.290 nan 0.000 0.628 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.147 63.100 0.077 0.000 0.800 213 P CB 0.000 31.751 31.700 0.085 0.000 0.726