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 1thu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTKGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMDFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.669 177.584 0.141 0.000 1.274 1 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1 A CB 0.000 19.113 19.000 0.188 0.000 0.831 2 T N -0.743 113.839 114.554 0.048 0.000 2.855 2 T HA 0.814 5.162 4.350 -0.005 0.000 0.281 2 T C -0.945 173.768 174.700 0.023 0.000 1.007 2 T CA -0.482 61.658 62.100 0.067 0.000 1.009 2 T CB 0.714 69.564 68.868 -0.030 0.000 0.983 2 T HN 0.612 nan 8.240 nan 0.000 0.455 3 F N 1.286 121.135 119.950 -0.168 0.000 2.467 3 F HA 0.457 4.983 4.527 -0.003 0.000 0.336 3 F C 0.462 176.126 175.800 -0.227 0.000 1.123 3 F CA -1.421 56.470 58.000 -0.182 0.000 0.964 3 F CB 2.033 40.848 39.000 -0.307 0.000 1.136 3 F HN 0.775 nan 8.300 nan 0.000 0.447 4 E N 5.433 125.618 120.200 -0.024 0.000 1.993 4 E HA 0.285 4.632 4.350 -0.005 0.000 0.271 4 E C -0.454 176.089 176.600 -0.095 0.000 1.008 4 E CA -0.405 55.950 56.400 -0.075 0.000 0.814 4 E CB 0.419 30.077 29.700 -0.070 0.000 1.098 4 E HN 0.617 nan 8.360 nan 0.000 0.407 5 I N 3.123 123.608 120.570 -0.141 0.000 2.293 5 I HA 0.220 4.387 4.170 -0.005 0.000 0.299 5 I C -0.407 175.609 176.117 -0.168 0.000 1.153 5 I CA -0.665 60.494 61.300 -0.236 0.000 1.302 5 I CB -0.075 37.814 38.000 -0.184 0.000 1.460 5 I HN 0.091 nan 8.210 nan 0.000 0.552 6 V N 5.058 124.862 119.914 -0.183 0.000 2.546 6 V HA 0.208 4.325 4.120 -0.005 0.000 0.284 6 V C 0.442 176.513 176.094 -0.038 0.000 1.050 6 V CA -0.433 61.820 62.300 -0.078 0.000 0.981 6 V CB 1.168 32.958 31.823 -0.055 0.000 0.990 6 V HN 0.741 nan 8.190 nan 0.000 0.474 7 N N 3.604 122.332 118.700 0.046 0.000 2.485 7 N HA 0.315 5.052 4.740 -0.005 0.000 0.243 7 N C 0.511 176.036 175.510 0.025 0.000 0.987 7 N CA -0.426 52.693 53.050 0.115 0.000 0.940 7 N CB 0.980 39.532 38.487 0.109 0.000 1.122 7 N HN 0.527 nan 8.380 nan 0.000 0.509 8 R N 1.358 121.876 120.500 0.029 0.000 2.312 8 R HA 0.291 4.628 4.340 -0.005 0.000 0.205 8 R C 0.220 176.476 176.300 -0.074 0.000 0.904 8 R CA -0.148 55.946 56.100 -0.010 0.000 1.052 8 R CB 0.060 30.370 30.300 0.017 0.000 1.014 8 R HN 0.473 nan 8.270 nan 0.000 0.503 9 c N 1.446 119.948 118.600 -0.164 0.000 2.679 9 c HA -0.018 4.550 4.570 -0.005 0.000 0.417 9 c C 2.067 175.886 174.090 -0.451 0.000 1.302 9 c CA -0.139 55.923 56.329 -0.446 0.000 1.973 9 c CB 0.930 42.877 42.510 -0.938 0.000 2.715 9 c HN 0.518 nan 8.230 nan 0.000 0.628 10 S N 0.469 115.956 115.700 -0.355 0.000 2.603 10 S HA 0.015 4.482 4.470 -0.005 0.000 0.229 10 S C -0.013 174.579 174.600 -0.013 0.000 0.972 10 S CA 0.362 58.507 58.200 -0.093 0.000 0.935 10 S CB -0.548 62.684 63.200 0.054 0.000 0.769 10 S HN 0.838 nan 8.310 nan 0.000 0.536 11 Y N -1.296 119.028 120.300 0.040 0.000 2.693 11 Y HA 0.786 5.333 4.550 -0.004 0.000 0.331 11 Y C 0.085 175.994 175.900 0.015 0.000 1.092 11 Y CA -1.627 56.494 58.100 0.036 0.000 1.131 11 Y CB 0.086 38.581 38.460 0.057 0.000 1.318 11 Y HN -0.235 nan 8.280 nan 0.000 0.510 12 T N 2.131 116.837 114.554 0.254 0.000 2.897 12 T HA 0.569 4.916 4.350 -0.005 0.000 0.294 12 T C -0.543 174.333 174.700 0.292 0.000 1.004 12 T CA -0.369 61.773 62.100 0.069 0.000 1.106 12 T CB 0.677 69.481 68.868 -0.108 0.000 0.949 12 T HN 0.799 nan 8.240 nan 0.000 0.520 13 V N -0.086 119.856 119.914 0.047 0.000 3.114 13 V HA 0.656 4.774 4.120 -0.005 0.000 0.308 13 V C -1.581 174.591 176.094 0.130 0.000 1.168 13 V CA -1.358 61.113 62.300 0.285 0.000 1.015 13 V CB 2.264 34.146 31.823 0.097 0.000 1.050 13 V HN 0.970 nan 8.190 nan 0.000 0.433 14 W N 1.757 123.005 121.300 -0.086 0.000 2.363 14 W HA 0.733 5.390 4.660 -0.005 0.000 0.314 14 W C 0.434 176.824 176.519 -0.216 0.000 0.994 14 W CA -0.482 56.764 57.345 -0.165 0.000 1.449 14 W CB 1.858 31.184 29.460 -0.222 0.000 1.248 14 W HN 1.021 nan 8.180 nan 0.000 0.409 15 A N 2.519 125.381 122.820 0.071 0.000 2.520 15 A HA 0.567 4.884 4.320 -0.005 0.000 0.235 15 A C 0.080 177.589 177.584 -0.126 0.000 1.065 15 A CA 0.330 52.454 52.037 0.144 0.000 0.764 15 A CB 0.440 19.750 19.000 0.518 0.000 1.002 15 A HN 0.665 nan 8.150 nan 0.000 0.502 16 A N 0.330 122.871 122.820 -0.464 0.000 2.430 16 A HA 0.903 5.221 4.320 -0.005 0.000 0.300 16 A C -0.224 177.051 177.584 -0.516 0.000 1.124 16 A CA -0.106 51.377 52.037 -0.923 0.000 0.766 16 A CB 1.595 19.340 19.000 -2.092 0.000 1.328 16 A HN 2.551 nan 8.150 nan 0.000 0.424 17 A N 0.516 123.188 122.820 -0.248 0.000 2.541 17 A HA 0.680 4.997 4.320 -0.005 0.000 0.285 17 A C -0.670 176.983 177.584 0.115 0.000 1.058 17 A CA 0.148 52.221 52.037 0.060 0.000 0.886 17 A CB 0.690 19.698 19.000 0.014 0.000 1.411 17 A HN 1.437 nan 8.150 nan 0.000 0.403 18 S N 0.614 116.422 115.700 0.180 0.000 2.569 18 S HA 0.590 5.058 4.470 -0.005 0.000 0.280 18 S C 0.343 174.764 174.600 -0.298 0.000 1.111 18 S CA -0.197 57.949 58.200 -0.090 0.000 0.887 18 S CB 1.393 64.469 63.200 -0.205 0.000 1.095 18 S HN 0.867 nan 8.310 nan 0.000 0.476 19 K N 1.406 121.596 120.400 -0.350 0.000 2.437 19 K HA 0.439 4.757 4.320 -0.005 0.000 0.205 19 K C 1.104 177.415 176.600 -0.481 0.000 1.026 19 K CA 0.527 56.627 56.287 -0.310 0.000 1.153 19 K CB -0.136 32.269 32.500 -0.159 0.000 0.863 19 K HN 0.946 nan 8.250 nan 0.000 0.502 20 G N 2.373 110.545 108.800 -1.046 0.000 2.507 20 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.240 20 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.240 20 G C 0.607 175.275 174.900 -0.386 0.000 1.119 20 G CA 0.690 45.145 45.100 -1.076 0.000 0.664 20 G HN 0.671 nan 8.290 nan 0.000 0.516 21 D N 0.550 120.808 120.400 -0.236 0.000 2.431 21 D HA 0.639 5.276 4.640 -0.005 0.000 0.213 21 D C 0.691 176.928 176.300 -0.105 0.000 1.130 21 D CA 1.206 55.134 54.000 -0.120 0.000 0.834 21 D CB 0.194 40.954 40.800 -0.068 0.000 0.985 21 D HN 1.654 nan 8.370 nan 0.000 0.504 22 A N -0.342 122.390 122.820 -0.147 0.000 2.549 22 A HA 0.638 4.955 4.320 -0.005 0.000 0.291 22 A C -1.064 176.458 177.584 -0.103 0.000 1.034 22 A CA -0.489 51.489 52.037 -0.098 0.000 0.655 22 A CB 0.357 19.326 19.000 -0.052 0.000 1.299 22 A HN 0.373 nan 8.150 nan 0.000 0.427 23 A N -0.094 122.697 122.820 -0.048 0.000 2.386 23 A HA 0.659 4.976 4.320 -0.005 0.000 0.246 23 A C -0.309 177.263 177.584 -0.021 0.000 1.089 23 A CA 0.094 52.121 52.037 -0.017 0.000 0.790 23 A CB -0.002 19.009 19.000 0.018 0.000 1.042 23 A HN 1.121 nan 8.150 nan 0.000 0.497 24 L N 1.286 122.508 121.223 -0.000 0.000 2.372 24 L HA 0.343 4.680 4.340 -0.005 0.000 0.273 24 L C 0.272 177.141 176.870 -0.001 0.000 0.989 24 L CA -0.200 54.633 54.840 -0.012 0.000 0.841 24 L CB 1.258 43.306 42.059 -0.019 0.000 1.225 24 L HN 1.192 nan 8.230 nan 0.000 0.414 25 D N 3.702 124.105 120.400 0.005 0.000 4.100 25 D HA -0.329 4.308 4.640 -0.005 0.000 0.138 25 D C 1.029 177.400 176.300 0.119 0.000 0.819 25 D CA 2.094 56.112 54.000 0.031 0.000 1.117 25 D CB -0.477 40.292 40.800 -0.050 0.000 0.537 25 D HN 0.630 nan 8.370 nan 0.000 0.539 26 A N 0.102 123.088 122.820 0.276 0.000 2.307 26 A HA 0.578 4.895 4.320 -0.005 0.000 0.218 26 A C 2.081 179.801 177.584 0.226 0.000 1.228 26 A CA 1.303 53.517 52.037 0.296 0.000 0.857 26 A CB -0.598 18.580 19.000 0.298 0.000 0.897 26 A HN 1.746 nan 8.150 nan 0.000 0.495 27 G N -1.072 107.877 108.800 0.248 0.000 2.934 27 G HA2 -0.077 3.881 3.960 -0.005 0.000 0.231 27 G HA3 -0.077 3.881 3.960 -0.005 0.000 0.231 27 G C 0.854 175.815 174.900 0.101 0.000 1.235 27 G CA 0.502 45.687 45.100 0.143 0.000 0.812 27 G HN 1.929 nan 8.290 nan 0.000 0.521 28 G N -1.171 107.603 108.800 -0.044 0.000 2.746 28 G HA2 0.758 4.715 3.960 -0.005 0.000 0.297 28 G HA3 0.758 4.715 3.960 -0.005 0.000 0.297 28 G C -0.973 173.528 174.900 -0.665 0.000 1.426 28 G CA 0.440 45.379 45.100 -0.269 0.000 0.989 28 G HN 0.582 nan 8.290 nan 0.000 0.520 29 R N -0.355 119.654 120.500 -0.819 0.000 3.236 29 R HA 0.837 5.174 4.340 -0.005 0.000 0.234 29 R C -1.034 174.918 176.300 -0.580 0.000 1.541 29 R CA -0.717 54.805 56.100 -0.963 0.000 1.038 29 R CB 1.327 30.676 30.300 -1.585 0.000 1.587 29 R HN 0.685 nan 8.270 nan 0.000 0.515 30 Q N 1.231 120.611 119.800 -0.700 0.000 2.313 30 Q HA 0.431 4.768 4.340 -0.005 0.000 0.260 30 Q C -1.957 173.643 176.000 -0.667 0.000 0.972 30 Q CA -0.685 54.473 55.803 -1.075 0.000 0.886 30 Q CB 1.303 29.138 28.738 -1.504 0.000 1.373 30 Q HN 0.298 nan 8.270 nan 0.000 0.416 31 L N 3.033 123.932 121.223 -0.540 0.000 2.362 31 L HA 0.547 4.884 4.340 -0.005 0.000 0.271 31 L C -0.110 176.584 176.870 -0.294 0.000 1.002 31 L CA -0.330 54.331 54.840 -0.299 0.000 0.818 31 L CB 1.868 43.862 42.059 -0.108 0.000 1.298 31 L HN 0.815 nan 8.230 nan 0.000 0.420 32 N N -0.515 118.060 118.700 -0.208 0.000 2.452 32 N HA 0.401 5.138 4.740 -0.005 0.000 0.296 32 N C -0.279 175.166 175.510 -0.109 0.000 1.304 32 N CA -0.630 52.320 53.050 -0.166 0.000 0.956 32 N CB 0.187 38.603 38.487 -0.119 0.000 1.106 32 N HN 0.617 nan 8.380 nan 0.000 0.555 33 S N -0.810 114.845 115.700 -0.076 0.000 2.549 33 S HA 0.365 4.832 4.470 -0.005 0.000 0.279 33 S C 0.971 175.541 174.600 -0.050 0.000 1.321 33 S CA 0.040 58.199 58.200 -0.070 0.000 1.054 33 S CB -0.268 62.895 63.200 -0.060 0.000 0.899 33 S HN 0.898 nan 8.310 nan 0.000 0.497 34 G N 2.689 111.464 108.800 -0.042 0.000 2.182 34 G HA2 -0.171 3.787 3.960 -0.005 0.000 0.248 34 G HA3 -0.171 3.787 3.960 -0.005 0.000 0.248 34 G C -0.293 174.595 174.900 -0.021 0.000 1.042 34 G CA 0.247 45.331 45.100 -0.026 0.000 0.775 34 G HN 0.788 nan 8.290 nan 0.000 0.501 35 E N -0.167 120.021 120.200 -0.021 0.000 2.227 35 E HA 0.640 4.987 4.350 -0.005 0.000 0.268 35 E C -0.453 176.155 176.600 0.014 0.000 0.907 35 E CA -0.515 55.877 56.400 -0.013 0.000 0.786 35 E CB 1.903 31.580 29.700 -0.039 0.000 1.191 35 E HN 0.270 nan 8.360 nan 0.000 0.411 36 S N 1.132 116.850 115.700 0.029 0.000 2.536 36 S HA 0.527 4.995 4.470 -0.005 0.000 0.298 36 S C -1.380 173.303 174.600 0.138 0.000 1.083 36 S CA -0.955 57.281 58.200 0.060 0.000 0.995 36 S CB 1.448 64.658 63.200 0.016 0.000 1.058 36 S HN 0.566 nan 8.310 nan 0.000 0.488 37 W N 2.192 123.457 121.300 -0.058 0.000 2.587 37 W HA 0.619 5.277 4.660 -0.003 0.000 0.324 37 W C -1.292 175.204 176.519 -0.039 0.000 1.040 37 W CA -0.521 56.792 57.345 -0.054 0.000 1.222 37 W CB 1.247 30.667 29.460 -0.066 0.000 1.381 37 W HN 0.545 nan 8.180 nan 0.000 0.483 38 T N 7.854 122.273 114.554 -0.224 0.000 2.788 38 T HA 0.480 4.827 4.350 -0.005 0.000 0.296 38 T C -0.156 174.259 174.700 -0.475 0.000 1.009 38 T CA -0.472 61.443 62.100 -0.309 0.000 0.949 38 T CB 0.159 68.953 68.868 -0.124 0.000 0.946 38 T HN 0.453 nan 8.240 nan 0.000 0.453 39 I N 0.815 121.046 120.570 -0.566 0.000 2.562 39 I HA 0.731 4.898 4.170 -0.005 0.000 0.301 39 I C -0.488 175.510 176.117 -0.198 0.000 1.003 39 I CA -1.039 59.955 61.300 -0.510 0.000 1.127 39 I CB 1.781 39.278 38.000 -0.839 0.000 1.304 39 I HN 0.321 nan 8.210 nan 0.000 0.446 40 N N 4.728 123.359 118.700 -0.115 0.000 2.437 40 N HA 0.435 5.172 4.740 -0.005 0.000 0.259 40 N C -1.267 174.241 175.510 -0.003 0.000 0.983 40 N CA -0.433 52.606 53.050 -0.019 0.000 0.937 40 N CB 1.546 40.032 38.487 -0.002 0.000 1.122 40 N HN 0.560 nan 8.380 nan 0.000 0.499 41 V N 2.896 122.853 119.914 0.072 0.000 2.481 41 V HA 0.239 4.356 4.120 -0.005 0.000 0.286 41 V C 0.444 176.612 176.094 0.122 0.000 1.042 41 V CA -0.805 61.545 62.300 0.083 0.000 0.928 41 V CB 1.275 33.154 31.823 0.094 0.000 0.986 41 V HN 0.631 nan 8.190 nan 0.000 0.462 42 E N 5.458 125.710 120.200 0.087 0.000 2.376 42 E HA 0.169 4.516 4.350 -0.005 0.000 0.266 42 E C -2.363 174.291 176.600 0.091 0.000 1.009 42 E CA -1.521 54.923 56.400 0.073 0.000 0.902 42 E CB 0.841 30.566 29.700 0.041 0.000 0.972 42 E HN 0.422 nan 8.360 nan 0.000 0.439 43 P HA -0.007 nan 4.420 nan 0.000 0.264 43 P C 0.727 178.053 177.300 0.043 0.000 1.193 43 P CA 0.589 63.728 63.100 0.064 0.000 0.763 43 P CB 0.520 32.245 31.700 0.042 0.000 0.810 44 G N 1.789 110.611 108.800 0.036 0.000 2.225 44 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.254 44 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.254 44 G C 0.437 175.339 174.900 0.003 0.000 0.988 44 G CA 0.119 45.218 45.100 -0.002 0.000 0.625 44 G HN 0.630 nan 8.290 nan 0.000 0.527 45 T N 1.956 116.537 114.554 0.044 0.000 2.765 45 T HA 0.288 4.635 4.350 -0.005 0.000 0.275 45 T C 0.368 175.074 174.700 0.011 0.000 1.007 45 T CA 1.188 63.312 62.100 0.038 0.000 1.175 45 T CB 0.583 69.499 68.868 0.080 0.000 0.993 45 T HN 0.473 nan 8.240 nan 0.000 0.510 46 K N 2.712 123.098 120.400 -0.024 0.000 2.244 46 K HA 0.471 4.788 4.320 -0.005 0.000 0.260 46 K C 0.735 177.295 176.600 -0.068 0.000 0.951 46 K CA -0.165 56.099 56.287 -0.039 0.000 0.826 46 K CB 1.176 33.659 32.500 -0.028 0.000 1.108 46 K HN 0.821 nan 8.250 nan 0.000 0.433 47 G N 2.699 111.436 108.800 -0.105 0.000 2.182 47 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.248 47 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.248 47 G C 0.297 175.106 174.900 -0.153 0.000 1.042 47 G CA -0.004 45.031 45.100 -0.108 0.000 0.775 47 G HN 0.889 nan 8.290 nan 0.000 0.501 48 G N -0.840 107.642 108.800 -0.530 0.000 2.539 48 G HA2 0.591 4.549 3.960 -0.005 0.000 0.258 48 G HA3 0.591 4.549 3.960 -0.005 0.000 0.258 48 G C -0.077 174.355 174.900 -0.780 0.000 1.202 48 G CA -0.014 44.645 45.100 -0.735 0.000 0.851 48 G HN 0.509 nan 8.290 nan 0.000 0.556 49 K N -0.518 119.815 120.400 -0.112 0.000 2.512 49 K HA 0.630 4.947 4.320 -0.005 0.000 0.263 49 K C -1.050 175.820 176.600 0.450 0.000 0.966 49 K CA -0.644 55.784 56.287 0.236 0.000 0.851 49 K CB 2.617 35.387 32.500 0.451 0.000 1.395 49 K HN 0.315 nan 8.250 nan 0.000 0.440 50 I N 2.115 122.941 120.570 0.427 0.000 2.607 50 I HA 0.494 4.662 4.170 -0.005 0.000 0.290 50 I C -1.517 174.882 176.117 0.469 0.000 1.129 50 I CA -0.563 60.941 61.300 0.340 0.000 1.042 50 I CB 1.632 39.683 38.000 0.085 0.000 1.242 50 I HN 0.824 nan 8.210 nan 0.000 0.421 51 W N 5.863 127.312 121.300 0.248 0.000 3.018 51 W HA 0.869 5.526 4.660 -0.005 0.000 0.382 51 W C -1.886 174.716 176.519 0.139 0.000 1.161 51 W CA -0.904 56.556 57.345 0.191 0.000 1.144 51 W CB 1.124 30.639 29.460 0.091 0.000 1.499 51 W HN 0.530 nan 8.180 nan 0.000 0.596 52 A N 1.702 124.458 122.820 -0.107 0.000 2.371 52 A HA 0.848 5.165 4.320 -0.005 0.000 0.311 52 A C -1.226 176.322 177.584 -0.061 0.000 1.068 52 A CA -1.073 50.699 52.037 -0.441 0.000 0.744 52 A CB 1.425 19.757 19.000 -1.113 0.000 1.239 52 A HN 0.646 nan 8.150 nan 0.000 0.435 53 R N 0.675 121.158 120.500 -0.028 0.000 2.428 53 R HA 0.634 4.971 4.340 -0.005 0.000 0.294 53 R C -0.102 176.271 176.300 0.121 0.000 1.000 53 R CA 0.142 56.321 56.100 0.132 0.000 0.960 53 R CB 1.547 31.938 30.300 0.153 0.000 1.076 53 R HN 0.809 nan 8.270 nan 0.000 0.475 54 T N -0.447 114.140 114.554 0.055 0.000 2.841 54 T HA 0.333 4.680 4.350 -0.005 0.000 0.283 54 T C -1.008 173.628 174.700 -0.105 0.000 1.000 54 T CA -1.065 61.044 62.100 0.014 0.000 0.977 54 T CB 1.191 70.050 68.868 -0.016 0.000 0.979 54 T HN 0.687 nan 8.240 nan 0.000 0.446 55 D N 1.047 121.363 120.400 -0.140 0.000 3.620 55 D HA -0.128 4.510 4.640 -0.005 0.000 0.237 55 D C -0.306 175.682 176.300 -0.520 0.000 1.111 55 D CA 0.405 54.254 54.000 -0.251 0.000 1.070 55 D CB -1.544 39.174 40.800 -0.137 0.000 0.891 55 D HN 0.824 nan 8.370 nan 0.000 0.412 56 c N 1.603 119.618 118.600 -0.975 0.000 3.154 56 c HA 0.796 5.364 4.570 -0.005 0.000 0.312 56 c C -0.815 172.212 174.090 -1.771 0.000 1.349 56 c CA -0.956 54.538 56.329 -1.390 0.000 1.518 56 c CB 1.727 43.193 42.510 -1.738 0.000 1.934 56 c HN 0.459 nan 8.230 nan 0.000 0.462 57 Y N -0.022 119.711 120.300 -0.946 0.000 2.362 57 Y HA 0.684 5.232 4.550 -0.004 0.000 0.326 57 Y C -0.915 174.599 175.900 -0.644 0.000 1.083 57 Y CA -0.988 56.812 58.100 -0.500 0.000 1.073 57 Y CB 0.632 38.943 38.460 -0.248 0.000 1.211 57 Y HN 0.526 nan 8.280 nan 0.000 0.433 58 F N 2.571 122.534 119.950 0.022 0.000 2.547 58 F HA 0.461 4.985 4.527 -0.004 0.000 0.316 58 F C 0.194 176.030 175.800 0.060 0.000 1.121 58 F CA -1.386 56.622 58.000 0.014 0.000 0.911 58 F CB 1.397 40.380 39.000 -0.027 0.000 1.179 58 F HN 0.461 nan 8.300 nan 0.000 0.443 59 D N 0.494 121.008 120.400 0.190 0.000 2.315 59 D HA 0.008 4.645 4.640 -0.005 0.000 0.275 59 D C -0.432 175.937 176.300 0.116 0.000 1.218 59 D CA -0.211 53.868 54.000 0.131 0.000 1.040 59 D CB 0.474 41.323 40.800 0.083 0.000 1.123 59 D HN 0.419 nan 8.370 nan 0.000 0.541 60 D N -0.633 119.812 120.400 0.076 0.000 2.896 60 D HA 0.204 4.842 4.640 -0.005 0.000 0.240 60 D C -0.201 176.127 176.300 0.047 0.000 1.193 60 D CA 0.103 54.136 54.000 0.056 0.000 0.983 60 D CB 0.243 41.067 40.800 0.039 0.000 1.074 60 D HN 0.126 nan 8.370 nan 0.000 0.496 61 S N -0.946 114.789 115.700 0.059 0.000 2.849 61 S HA 0.199 4.666 4.470 -0.005 0.000 0.226 61 S C 1.144 175.780 174.600 0.060 0.000 0.809 61 S CA 0.237 58.466 58.200 0.049 0.000 1.324 61 S CB 0.176 63.403 63.200 0.043 0.000 1.275 61 S HN 0.472 nan 8.310 nan 0.000 0.585 62 G N 2.195 111.040 108.800 0.075 0.000 2.309 62 G HA2 -0.325 3.633 3.960 -0.005 0.000 0.286 62 G HA3 -0.325 3.633 3.960 -0.005 0.000 0.286 62 G C 0.321 175.307 174.900 0.142 0.000 1.002 62 G CA 1.197 46.344 45.100 0.078 0.000 0.786 62 G HN 1.230 nan 8.290 nan 0.000 0.511 63 S N -1.281 114.517 115.700 0.164 0.000 2.667 63 S HA 0.990 5.458 4.470 -0.005 0.000 0.292 63 S C 0.911 175.620 174.600 0.181 0.000 1.108 63 S CA 0.539 58.831 58.200 0.154 0.000 0.992 63 S CB 2.337 65.587 63.200 0.083 0.000 1.269 63 S HN 2.364 nan 8.310 nan 0.000 0.528 64 G N -0.169 108.655 108.800 0.041 0.000 2.337 64 G HA2 0.133 4.091 3.960 -0.005 0.000 0.197 64 G HA3 0.133 4.091 3.960 -0.005 0.000 0.197 64 G C -1.304 173.480 174.900 -0.194 0.000 1.238 64 G CA -0.307 44.724 45.100 -0.115 0.000 1.119 64 G HN 1.095 nan 8.290 nan 0.000 0.514 65 I N -0.810 119.523 120.570 -0.396 0.000 3.006 65 I HA 0.584 4.751 4.170 -0.005 0.000 0.306 65 I C -0.726 175.076 176.117 -0.525 0.000 1.250 65 I CA -0.771 60.340 61.300 -0.315 0.000 0.996 65 I CB 2.597 40.510 38.000 -0.146 0.000 1.261 65 I HN 0.807 nan 8.210 nan 0.000 0.442 66 c N 3.231 121.651 118.600 -0.300 0.000 2.481 66 c HA 0.283 4.850 4.570 -0.005 0.000 0.324 66 c C 1.109 175.137 174.090 -0.105 0.000 1.170 66 c CA -0.952 55.229 56.329 -0.246 0.000 1.361 66 c CB 1.531 43.971 42.510 -0.116 0.000 1.977 66 c HN 0.804 nan 8.230 nan 0.000 0.459 67 K N 1.096 121.437 120.400 -0.098 0.000 2.218 67 K HA -0.093 4.225 4.320 -0.005 0.000 0.205 67 K C 1.070 177.660 176.600 -0.017 0.000 1.046 67 K CA 1.329 57.587 56.287 -0.048 0.000 0.933 67 K CB -0.027 32.446 32.500 -0.045 0.000 0.728 67 K HN 0.937 nan 8.250 nan 0.000 0.454 68 T N -5.475 109.079 114.554 0.000 0.000 2.900 68 T HA 0.503 4.850 4.350 -0.005 0.000 0.303 68 T C 0.527 175.298 174.700 0.118 0.000 1.142 68 T CA -0.483 61.644 62.100 0.046 0.000 1.007 68 T CB 1.836 70.735 68.868 0.052 0.000 1.156 68 T HN 0.198 nan 8.240 nan 0.000 0.490 69 G N 1.949 110.825 108.800 0.127 0.000 2.379 69 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.297 69 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.297 69 G C -0.163 174.948 174.900 0.351 0.000 1.004 69 G CA 0.600 45.833 45.100 0.222 0.000 0.921 69 G HN 1.303 nan 8.290 nan 0.000 0.511 70 D N -0.179 120.319 120.400 0.164 0.000 2.358 70 D HA 0.326 4.964 4.640 -0.005 0.000 0.258 70 D C 1.302 177.698 176.300 0.160 0.000 1.223 70 D CA 0.107 54.203 54.000 0.160 0.000 0.886 70 D CB -0.129 40.706 40.800 0.059 0.000 1.120 70 D HN 0.583 nan 8.370 nan 0.000 0.482 71 c N 3.624 122.381 118.600 0.261 0.000 2.138 71 c HA 0.765 5.332 4.570 -0.005 0.000 0.398 71 c C 1.386 175.564 174.090 0.148 0.000 1.029 71 c CA -0.332 56.136 56.329 0.231 0.000 1.426 71 c CB -0.877 41.885 42.510 0.421 0.000 1.652 71 c HN 0.846 nan 8.230 nan 0.000 0.486 72 G N 2.221 111.074 108.800 0.088 0.000 2.356 72 G HA2 0.223 4.180 3.960 -0.005 0.000 0.296 72 G HA3 0.223 4.180 3.960 -0.005 0.000 0.296 72 G C 1.055 175.999 174.900 0.074 0.000 1.022 72 G CA 0.575 45.713 45.100 0.063 0.000 0.961 72 G HN 2.766 nan 8.290 nan 0.000 0.510 73 G N -2.014 106.837 108.800 0.086 0.000 2.338 73 G HA2 0.137 4.095 3.960 -0.005 0.000 0.296 73 G HA3 0.137 4.095 3.960 -0.005 0.000 0.296 73 G C 0.029 175.019 174.900 0.150 0.000 1.040 73 G CA 0.822 45.975 45.100 0.089 0.000 1.004 73 G HN 2.110 nan 8.290 nan 0.000 0.509 74 L N -3.354 117.992 121.223 0.205 0.000 2.641 74 L HA 0.475 4.812 4.340 -0.005 0.000 0.261 74 L C 1.071 177.984 176.870 0.072 0.000 0.926 74 L CA -1.037 53.917 54.840 0.191 0.000 0.917 74 L CB 0.280 42.403 42.059 0.107 0.000 1.361 74 L HN 0.033 nan 8.230 nan 0.000 0.417 75 L N 0.748 121.902 121.223 -0.115 0.000 2.064 75 L HA -0.264 4.073 4.340 -0.005 0.000 0.234 75 L C 1.333 178.062 176.870 -0.236 0.000 1.103 75 L CA 2.093 56.637 54.840 -0.495 0.000 0.824 75 L CB 0.093 41.906 42.059 -0.410 0.000 0.919 75 L HN 0.838 nan 8.230 nan 0.000 0.447 76 R N -0.351 120.074 120.500 -0.126 0.000 4.556 76 R HA 0.116 4.454 4.340 -0.005 0.000 0.197 76 R C -0.003 176.294 176.300 -0.004 0.000 1.791 76 R CA -0.569 55.488 56.100 -0.071 0.000 1.526 76 R CB -0.662 29.606 30.300 -0.053 0.000 1.410 76 R HN 0.343 nan 8.270 nan 0.000 0.826 77 c N 1.409 120.022 118.600 0.023 0.000 2.155 77 c HA -0.097 4.471 4.570 -0.005 0.000 0.396 77 c C 1.581 175.719 174.090 0.080 0.000 1.545 77 c CA 0.547 56.945 56.329 0.115 0.000 1.442 77 c CB -0.520 42.116 42.510 0.211 0.000 2.553 77 c HN 0.691 nan 8.230 nan 0.000 0.598 78 K N 0.921 121.355 120.400 0.056 0.000 2.412 78 K HA 0.185 4.503 4.320 -0.005 0.000 0.202 78 K C 0.716 177.287 176.600 -0.048 0.000 1.102 78 K CA 0.113 56.398 56.287 -0.003 0.000 1.027 78 K CB 0.356 32.855 32.500 -0.002 0.000 0.931 78 K HN 0.654 nan 8.250 nan 0.000 0.557 79 R N -0.565 119.934 120.500 -0.002 0.000 2.854 79 R HA 0.377 4.714 4.340 -0.005 0.000 0.271 79 R C -0.942 175.348 176.300 -0.016 0.000 0.994 79 R CA -0.708 55.359 56.100 -0.055 0.000 0.945 79 R CB 0.618 30.922 30.300 0.007 0.000 1.194 79 R HN -0.229 nan 8.270 nan 0.000 0.476 80 F N 0.130 120.048 119.950 -0.052 0.000 2.587 80 F HA 0.254 4.778 4.527 -0.005 0.000 0.327 80 F C 1.481 177.016 175.800 -0.442 0.000 1.232 80 F CA 1.288 59.120 58.000 -0.279 0.000 1.353 80 F CB 0.335 39.166 39.000 -0.282 0.000 1.156 80 F HN 0.572 nan 8.300 nan 0.000 0.599 81 G N 0.427 108.794 108.800 -0.722 0.000 2.437 81 G HA2 0.429 4.387 3.960 -0.005 0.000 0.319 81 G HA3 0.429 4.387 3.960 -0.005 0.000 0.319 81 G C -0.817 173.863 174.900 -0.366 0.000 1.158 81 G CA -0.921 43.778 45.100 -0.669 0.000 0.899 81 G HN 0.574 nan 8.290 nan 0.000 0.502 82 R N 1.181 121.579 120.500 -0.171 0.000 2.543 82 R HA 0.215 4.552 4.340 -0.005 0.000 0.277 82 R C -2.077 174.152 176.300 -0.119 0.000 1.074 82 R CA -1.108 54.932 56.100 -0.101 0.000 1.076 82 R CB 0.658 30.941 30.300 -0.028 0.000 0.993 82 R HN 0.242 nan 8.270 nan 0.000 0.459 83 P HA 0.095 nan 4.420 nan 0.000 0.271 83 P C -2.606 174.679 177.300 -0.025 0.000 1.233 83 P CA -1.198 61.858 63.100 -0.073 0.000 0.789 83 P CB 0.175 31.843 31.700 -0.055 0.000 0.951 84 P HA 0.266 nan 4.420 nan 0.000 0.300 84 P C -1.037 176.279 177.300 0.028 0.000 1.326 84 P CA -0.220 62.901 63.100 0.034 0.000 0.844 84 P CB 0.944 32.706 31.700 0.103 0.000 0.992 85 T N -1.218 113.333 114.554 -0.006 0.000 3.032 85 T HA 0.315 4.663 4.350 -0.005 0.000 0.312 85 T C -0.476 174.213 174.700 -0.018 0.000 1.078 85 T CA -0.508 61.582 62.100 -0.016 0.000 1.028 85 T CB 0.285 69.119 68.868 -0.057 0.000 1.091 85 T HN 0.114 nan 8.240 nan 0.000 0.457 86 T N 5.056 119.576 114.554 -0.056 0.000 2.817 86 T HA 0.321 4.668 4.350 -0.005 0.000 0.295 86 T C -0.220 174.528 174.700 0.080 0.000 0.958 86 T CA -0.303 61.779 62.100 -0.029 0.000 1.157 86 T CB -0.095 68.647 68.868 -0.209 0.000 0.898 86 T HN 0.445 nan 8.240 nan 0.000 0.536 87 L N 3.801 125.071 121.223 0.078 0.000 2.262 87 L HA 0.544 4.881 4.340 -0.005 0.000 0.288 87 L C 0.322 177.253 176.870 0.102 0.000 1.035 87 L CA -0.925 53.958 54.840 0.073 0.000 0.820 87 L CB 0.457 42.489 42.059 -0.045 0.000 1.204 87 L HN 0.767 nan 8.230 nan 0.000 0.424 88 A N 4.798 127.678 122.820 0.100 0.000 2.316 88 A HA 0.621 4.938 4.320 -0.005 0.000 0.311 88 A C -0.282 177.312 177.584 0.018 0.000 1.339 88 A CA -0.420 51.586 52.037 -0.053 0.000 0.960 88 A CB -0.196 18.672 19.000 -0.221 0.000 1.152 88 A HN 0.695 nan 8.150 nan 0.000 0.547 89 E N 1.565 121.855 120.200 0.149 0.000 2.275 89 E HA 0.694 5.042 4.350 -0.005 0.000 0.270 89 E C -0.889 176.000 176.600 0.481 0.000 0.882 89 E CA -0.606 55.914 56.400 0.200 0.000 0.758 89 E CB 1.303 30.989 29.700 -0.024 0.000 1.195 89 E HN 0.519 nan 8.360 nan 0.000 0.419 90 F N -0.910 119.190 119.950 0.249 0.000 2.599 90 F HA 0.861 5.385 4.527 -0.005 0.000 0.311 90 F C -0.544 175.363 175.800 0.178 0.000 1.076 90 F CA -1.366 56.801 58.000 0.279 0.000 0.937 90 F CB 2.165 41.408 39.000 0.405 0.000 1.282 90 F HN 0.290 nan 8.300 nan 0.000 0.460 91 S N 2.684 118.522 115.700 0.230 0.000 2.647 91 S HA 0.777 5.245 4.470 -0.005 0.000 0.300 91 S C -0.953 173.680 174.600 0.056 0.000 1.129 91 S CA -0.675 57.587 58.200 0.102 0.000 1.029 91 S CB 0.839 64.121 63.200 0.137 0.000 1.007 91 S HN 0.628 nan 8.310 nan 0.000 0.484 92 L N 3.391 124.654 121.223 0.067 0.000 2.330 92 L HA 0.614 4.951 4.340 -0.005 0.000 0.271 92 L C 0.320 177.138 176.870 -0.088 0.000 1.013 92 L CA -1.064 53.795 54.840 0.033 0.000 0.816 92 L CB 0.882 43.052 42.059 0.184 0.000 1.287 92 L HN 0.776 nan 8.230 nan 0.000 0.435 93 N N 1.146 119.770 118.700 -0.128 0.000 2.725 93 N HA -0.168 4.569 4.740 -0.005 0.000 0.251 93 N C -0.622 174.743 175.510 -0.241 0.000 1.031 93 N CA 0.091 53.058 53.050 -0.138 0.000 0.720 93 N CB -0.696 37.756 38.487 -0.058 0.000 0.930 93 N HN 0.655 nan 8.380 nan 0.000 0.543 94 Q N 0.666 120.225 119.800 -0.402 0.000 2.835 94 Q HA 0.132 4.469 4.340 -0.005 0.000 0.235 94 Q C -0.411 175.248 176.000 -0.568 0.000 1.313 94 Q CA -0.228 55.208 55.803 -0.613 0.000 1.053 94 Q CB -0.572 27.837 28.738 -0.547 0.000 1.443 94 Q HN 0.373 nan 8.270 nan 0.000 0.576 95 Y N -0.342 119.944 120.300 -0.025 0.000 2.953 95 Y HA -0.219 4.328 4.550 -0.006 0.000 0.113 95 Y C 1.319 177.215 175.900 -0.007 0.000 1.985 95 Y CA 0.640 58.740 58.100 -0.000 0.000 0.995 95 Y CB -2.276 36.201 38.460 0.028 0.000 1.624 95 Y HN 0.737 nan 8.280 nan 0.000 0.335 96 G N -0.988 107.865 108.800 0.089 0.000 2.562 96 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.241 96 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.241 96 G C 0.666 175.571 174.900 0.008 0.000 1.120 96 G CA 0.960 46.088 45.100 0.048 0.000 0.673 96 G HN 0.444 nan 8.290 nan 0.000 0.519 97 K N 1.348 121.743 120.400 -0.008 0.000 2.090 97 K HA 0.699 5.016 4.320 -0.005 0.000 0.249 97 K C -0.544 175.893 176.600 -0.272 0.000 0.995 97 K CA -0.649 55.604 56.287 -0.058 0.000 0.914 97 K CB 0.902 33.449 32.500 0.077 0.000 1.057 97 K HN 0.255 nan 8.250 nan 0.000 0.462 98 D N 0.225 120.487 120.400 -0.230 0.000 2.527 98 D HA 0.321 4.958 4.640 -0.005 0.000 0.233 98 D C -0.950 175.294 176.300 -0.094 0.000 1.063 98 D CA -0.296 53.570 54.000 -0.223 0.000 0.880 98 D CB 1.065 41.930 40.800 0.107 0.000 1.457 98 D HN 0.185 nan 8.370 nan 0.000 0.475 99 Y N 1.205 121.571 120.300 0.111 0.000 2.363 99 Y HA 0.387 4.934 4.550 -0.005 0.000 0.325 99 Y C 0.347 176.307 175.900 0.101 0.000 0.984 99 Y CA -1.148 57.008 58.100 0.093 0.000 1.248 99 Y CB 0.493 39.005 38.460 0.088 0.000 1.116 99 Y HN 0.203 nan 8.280 nan 0.000 0.470 100 I N 0.522 121.194 120.570 0.169 0.000 2.676 100 I HA 0.855 5.022 4.170 -0.005 0.000 0.309 100 I C -0.434 175.785 176.117 0.169 0.000 0.990 100 I CA -0.638 60.666 61.300 0.006 0.000 1.168 100 I CB 2.443 39.984 38.000 -0.764 0.000 1.343 100 I HN 0.531 nan 8.210 nan 0.000 0.482 101 D N 3.789 124.455 120.400 0.444 0.000 2.898 101 D HA 0.233 4.870 4.640 -0.005 0.000 0.254 101 D C -1.927 174.676 176.300 0.505 0.000 1.107 101 D CA -0.521 53.732 54.000 0.422 0.000 0.729 101 D CB 1.451 42.449 40.800 0.330 0.000 1.734 101 D HN 0.645 nan 8.370 nan 0.000 0.452 102 I N 1.518 122.329 120.570 0.402 0.000 2.412 102 I HA 0.383 4.550 4.170 -0.005 0.000 0.296 102 I C 0.008 176.299 176.117 0.289 0.000 0.987 102 I CA -0.541 60.948 61.300 0.316 0.000 1.180 102 I CB 1.808 39.989 38.000 0.302 0.000 1.340 102 I HN 0.445 nan 8.210 nan 0.000 0.455 103 S N 3.920 119.742 115.700 0.204 0.000 2.571 103 S HA 0.383 4.850 4.470 -0.005 0.000 0.284 103 S C -0.226 174.428 174.600 0.091 0.000 1.128 103 S CA -0.717 57.595 58.200 0.187 0.000 0.970 103 S CB 1.420 64.662 63.200 0.070 0.000 1.039 103 S HN 0.660 nan 8.310 nan 0.000 0.485 104 N N 3.106 121.850 118.700 0.074 0.000 2.336 104 N HA 0.312 5.049 4.740 -0.005 0.000 0.189 104 N C 1.226 176.582 175.510 -0.257 0.000 1.113 104 N CA 0.139 53.148 53.050 -0.068 0.000 0.858 104 N CB -0.136 38.293 38.487 -0.097 0.000 0.970 104 N HN 0.691 nan 8.380 nan 0.000 0.471 105 I N 0.370 120.860 120.570 -0.134 0.000 2.597 105 I HA -0.276 3.891 4.170 -0.005 0.000 0.262 105 I C 1.552 177.575 176.117 -0.157 0.000 1.194 105 I CA 1.295 62.515 61.300 -0.132 0.000 1.437 105 I CB -0.054 37.884 38.000 -0.102 0.000 1.096 105 I HN 0.104 nan 8.210 nan 0.000 0.451 106 K N 0.615 120.920 120.400 -0.158 0.000 2.514 106 K HA 0.300 4.617 4.320 -0.005 0.000 0.207 106 K C 0.485 177.032 176.600 -0.089 0.000 1.035 106 K CA 0.342 56.544 56.287 -0.142 0.000 1.113 106 K CB 0.399 32.786 32.500 -0.189 0.000 0.846 106 K HN 0.353 nan 8.250 nan 0.000 0.491 107 G N 0.694 109.427 108.800 -0.112 0.000 2.587 107 G HA2 -0.254 3.704 3.960 -0.005 0.000 0.212 107 G HA3 -0.254 3.704 3.960 -0.005 0.000 0.212 107 G C -1.248 173.802 174.900 0.249 0.000 1.327 107 G CA -0.428 44.703 45.100 0.051 0.000 0.898 107 G HN 0.180 nan 8.290 nan 0.000 0.551 108 F N 1.233 121.348 119.950 0.275 0.000 2.596 108 F HA 0.641 5.165 4.527 -0.005 0.000 0.311 108 F C 0.262 176.191 175.800 0.216 0.000 1.116 108 F CA -0.044 58.132 58.000 0.293 0.000 0.957 108 F CB 1.774 41.049 39.000 0.457 0.000 1.250 108 F HN 0.904 nan 8.300 nan 0.000 0.444 109 N N 2.780 121.302 118.700 -0.297 0.000 1.997 109 N HA 0.412 5.149 4.740 -0.005 0.000 0.225 109 N C -1.997 173.413 175.510 -0.167 0.000 1.383 109 N CA -0.258 52.785 53.050 -0.010 0.000 0.770 109 N CB 1.286 39.794 38.487 0.035 0.000 1.178 109 N HN 0.259 nan 8.380 nan 0.000 0.515 110 V N 0.765 120.259 119.914 -0.700 0.000 2.915 110 V HA 0.378 4.496 4.120 -0.005 0.000 0.282 110 V C -2.744 173.117 176.094 -0.388 0.000 1.445 110 V CA -1.148 60.982 62.300 -0.283 0.000 0.953 110 V CB 2.400 34.148 31.823 -0.127 0.000 1.140 110 V HN -0.020 nan 8.190 nan 0.000 0.440 111 P HA 0.436 nan 4.420 nan 0.000 0.271 111 P C -0.719 176.730 177.300 0.248 0.000 1.216 111 P CA -0.028 63.255 63.100 0.306 0.000 0.776 111 P CB 0.624 32.537 31.700 0.355 0.000 0.881 112 M N 1.718 121.472 119.600 0.256 0.000 2.531 112 M HA 0.354 4.832 4.480 -0.005 0.000 0.286 112 M C -1.522 174.902 176.300 0.207 0.000 1.232 112 M CA -0.541 54.912 55.300 0.255 0.000 0.877 112 M CB 2.930 35.685 32.600 0.259 0.000 1.726 112 M HN 0.223 nan 8.290 nan 0.000 0.463 113 D N 1.292 121.791 120.400 0.165 0.000 2.696 113 D HA 0.461 5.098 4.640 -0.005 0.000 0.251 113 D C -1.999 174.435 176.300 0.222 0.000 1.188 113 D CA -0.222 53.877 54.000 0.165 0.000 0.876 113 D CB 1.437 42.306 40.800 0.116 0.000 1.334 113 D HN 0.319 nan 8.370 nan 0.000 0.540 114 F N 3.503 123.483 119.950 0.050 0.000 2.513 114 F HA 0.578 5.103 4.527 -0.003 0.000 0.358 114 F C -1.331 174.505 175.800 0.060 0.000 1.118 114 F CA -0.918 57.108 58.000 0.044 0.000 1.037 114 F CB 1.013 40.059 39.000 0.076 0.000 1.276 114 F HN 0.210 nan 8.300 nan 0.000 0.446 115 S N 6.716 122.501 115.700 0.142 0.000 2.541 115 S HA 0.568 5.035 4.470 -0.005 0.000 0.280 115 S C -2.815 171.804 174.600 0.032 0.000 1.112 115 S CA -1.316 56.896 58.200 0.020 0.000 0.925 115 S CB 2.618 65.834 63.200 0.026 0.000 1.067 115 S HN 0.310 nan 8.310 nan 0.000 0.479 116 P HA 0.104 nan 4.420 nan 0.000 0.265 116 P C 0.607 177.769 177.300 -0.230 0.000 1.193 116 P CA -0.004 62.956 63.100 -0.233 0.000 0.765 116 P CB 0.188 31.738 31.700 -0.251 0.000 0.823 117 T N -1.660 112.704 114.554 -0.318 0.000 3.069 117 T HA 0.141 4.489 4.350 -0.005 0.000 0.252 117 T C 0.531 175.105 174.700 -0.210 0.000 1.053 117 T CA 0.137 62.110 62.100 -0.211 0.000 0.964 117 T CB -0.534 68.237 68.868 -0.162 0.000 1.005 117 T HN 0.310 nan 8.240 nan 0.000 0.532 118 T N 1.093 115.485 114.554 -0.271 0.000 2.889 118 T HA 0.493 4.841 4.350 -0.005 0.000 0.278 118 T C -0.186 174.413 174.700 -0.169 0.000 0.995 118 T CA -0.992 60.978 62.100 -0.217 0.000 0.966 118 T CB 1.370 70.088 68.868 -0.251 0.000 1.237 118 T HN 0.057 nan 8.240 nan 0.000 0.591 119 R N -0.112 120.310 120.500 -0.130 0.000 2.441 119 R HA 0.492 4.829 4.340 -0.005 0.000 0.284 119 R C 0.766 177.008 176.300 -0.097 0.000 1.070 119 R CA 0.704 56.746 56.100 -0.096 0.000 1.047 119 R CB 0.552 30.808 30.300 -0.074 0.000 1.016 119 R HN 1.010 nan 8.270 nan 0.000 0.477 120 G N 1.688 110.442 108.800 -0.076 0.000 4.332 120 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.198 120 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.198 120 G C -0.513 174.361 174.900 -0.044 0.000 1.460 120 G CA 0.107 45.168 45.100 -0.065 0.000 0.900 120 G HN 0.778 nan 8.290 nan 0.000 0.325 121 c N -0.197 118.372 118.600 -0.051 0.000 3.251 121 c HA 0.900 5.467 4.570 -0.005 0.000 0.376 121 c C -0.140 173.931 174.090 -0.031 0.000 1.791 121 c CA -0.622 55.692 56.329 -0.026 0.000 1.163 121 c CB 0.889 43.396 42.510 -0.005 0.000 2.128 121 c HN 1.037 nan 8.230 nan 0.000 0.429 122 R N 1.210 121.701 120.500 -0.016 0.000 2.536 122 R HA 0.715 5.052 4.340 -0.005 0.000 0.279 122 R C 0.177 176.464 176.300 -0.023 0.000 1.001 122 R CA 0.140 56.230 56.100 -0.016 0.000 1.027 122 R CB 0.635 30.933 30.300 -0.004 0.000 1.096 122 R HN 1.116 nan 8.270 nan 0.000 0.502 123 G N 0.412 109.202 108.800 -0.016 0.000 2.535 123 G HA2 0.503 4.461 3.960 -0.005 0.000 0.303 123 G HA3 0.503 4.461 3.960 -0.005 0.000 0.303 123 G C -0.521 174.389 174.900 0.015 0.000 1.237 123 G CA -0.796 44.293 45.100 -0.019 0.000 0.986 123 G HN 0.491 nan 8.290 nan 0.000 0.494 124 V N -1.862 118.084 119.914 0.053 0.000 3.126 124 V HA 0.935 5.053 4.120 -0.005 0.000 0.314 124 V C -0.294 175.887 176.094 0.145 0.000 1.138 124 V CA -1.258 61.101 62.300 0.097 0.000 1.034 124 V CB 1.872 33.760 31.823 0.109 0.000 1.075 124 V HN 1.063 nan 8.190 nan 0.000 0.442 125 R N 0.322 120.907 120.500 0.143 0.000 2.629 125 R HA 0.727 5.064 4.340 -0.005 0.000 0.266 125 R C -1.778 174.626 176.300 0.173 0.000 1.051 125 R CA -0.163 56.033 56.100 0.160 0.000 0.895 125 R CB 1.810 32.183 30.300 0.122 0.000 1.246 125 R HN 1.135 nan 8.270 nan 0.000 0.459 126 c N 4.143 122.873 118.600 0.216 0.000 3.452 126 c HA 0.732 5.299 4.570 -0.005 0.000 0.251 126 c C 0.065 174.358 174.090 0.339 0.000 1.160 126 c CA 0.244 56.728 56.329 0.259 0.000 1.328 126 c CB 0.100 42.789 42.510 0.298 0.000 1.819 126 c HN 0.874 nan 8.230 nan 0.000 0.543 127 A N 2.460 125.423 122.820 0.237 0.000 2.465 127 A HA 0.715 5.033 4.320 -0.005 0.000 0.255 127 A C 1.216 178.893 177.584 0.156 0.000 1.274 127 A CA 0.670 52.848 52.037 0.235 0.000 0.920 127 A CB -0.159 18.948 19.000 0.179 0.000 1.033 127 A HN 1.330 nan 8.150 nan 0.000 0.516 128 A N 0.199 123.065 122.820 0.078 0.000 2.409 128 A HA 0.332 4.649 4.320 -0.005 0.000 0.246 128 A C 0.246 177.772 177.584 -0.096 0.000 1.099 128 A CA 0.313 52.332 52.037 -0.031 0.000 0.789 128 A CB -0.011 18.917 19.000 -0.119 0.000 1.053 128 A HN 0.290 nan 8.150 nan 0.000 0.503 129 D N 0.755 121.094 120.400 -0.101 0.000 2.619 129 D HA 0.218 4.855 4.640 -0.005 0.000 0.224 129 D C 0.772 176.941 176.300 -0.219 0.000 1.133 129 D CA -0.370 53.569 54.000 -0.102 0.000 1.017 129 D CB -0.418 40.373 40.800 -0.014 0.000 1.077 129 D HN 0.248 nan 8.370 nan 0.000 0.503 130 I N 2.000 122.231 120.570 -0.564 0.000 2.099 130 I HA -0.284 3.883 4.170 -0.005 0.000 0.239 130 I C 2.408 178.451 176.117 -0.123 0.000 1.066 130 I CA 0.914 61.889 61.300 -0.541 0.000 1.324 130 I CB -0.823 36.404 38.000 -1.289 0.000 1.037 130 I HN 0.289 nan 8.210 nan 0.000 0.401 131 V N 0.690 120.544 119.914 -0.101 0.000 2.282 131 V HA -0.248 3.869 4.120 -0.005 0.000 0.249 131 V C 2.625 178.737 176.094 0.030 0.000 1.057 131 V CA 1.998 64.339 62.300 0.068 0.000 1.032 131 V CB -2.205 29.717 31.823 0.165 0.000 0.645 131 V HN 0.511 nan 8.190 nan 0.000 0.447 132 G N 0.666 109.477 108.800 0.017 0.000 2.469 132 G HA2 -0.268 3.690 3.960 -0.005 0.000 0.220 132 G HA3 -0.268 3.690 3.960 -0.005 0.000 0.220 132 G C 1.311 176.225 174.900 0.022 0.000 1.136 132 G CA 1.212 46.323 45.100 0.019 0.000 0.759 132 G HN 0.756 nan 8.290 nan 0.000 0.562 133 Q N -0.897 118.938 119.800 0.058 0.000 2.110 133 Q HA 0.218 4.556 4.340 -0.005 0.000 0.232 133 Q C 0.228 176.239 176.000 0.018 0.000 0.810 133 Q CA -0.564 55.291 55.803 0.087 0.000 1.083 133 Q CB -0.746 28.061 28.738 0.116 0.000 1.193 133 Q HN 0.194 nan 8.270 nan 0.000 0.471 134 c N 4.326 122.868 118.600 -0.098 0.000 2.538 134 c HA 0.165 4.732 4.570 -0.005 0.000 0.408 134 c C -1.833 171.969 174.090 -0.479 0.000 1.421 134 c CA -0.900 55.145 56.329 -0.473 0.000 1.642 134 c CB 0.044 42.432 42.510 -0.202 0.000 2.553 134 c HN 0.398 nan 8.230 nan 0.000 0.604 135 P HA 0.177 nan 4.420 nan 0.000 0.271 135 P C 0.353 177.535 177.300 -0.197 0.000 1.233 135 P CA 0.584 63.492 63.100 -0.319 0.000 0.764 135 P CB 0.684 32.286 31.700 -0.164 0.000 0.825 136 A N 4.043 126.799 122.820 -0.107 0.000 2.236 136 A HA -0.249 4.069 4.320 -0.005 0.000 0.223 136 A C 1.917 179.469 177.584 -0.053 0.000 1.173 136 A CA 1.864 53.862 52.037 -0.065 0.000 0.676 136 A CB -1.023 17.957 19.000 -0.033 0.000 0.808 136 A HN 0.613 nan 8.150 nan 0.000 0.486 137 K N -1.192 119.181 120.400 -0.045 0.000 2.373 137 K HA 0.387 4.705 4.320 -0.005 0.000 0.200 137 K C 1.049 177.569 176.600 -0.133 0.000 1.054 137 K CA -0.026 56.240 56.287 -0.036 0.000 1.065 137 K CB 0.102 32.665 32.500 0.104 0.000 0.886 137 K HN 0.474 nan 8.250 nan 0.000 0.546 138 L N 0.526 121.627 121.223 -0.204 0.000 2.556 138 L HA 0.186 4.523 4.340 -0.005 0.000 0.226 138 L C 0.155 176.955 176.870 -0.117 0.000 1.089 138 L CA -0.104 54.602 54.840 -0.222 0.000 0.864 138 L CB 0.142 42.015 42.059 -0.309 0.000 1.067 138 L HN -0.034 nan 8.230 nan 0.000 0.477 139 K N 2.010 122.346 120.400 -0.107 0.000 2.504 139 K HA 0.052 4.369 4.320 -0.005 0.000 0.278 139 K C 0.279 176.857 176.600 -0.037 0.000 1.025 139 K CA -0.162 56.086 56.287 -0.064 0.000 1.093 139 K CB 0.500 32.966 32.500 -0.056 0.000 0.873 139 K HN 0.120 nan 8.250 nan 0.000 0.483 140 A N 5.941 128.757 122.820 -0.007 0.000 2.363 140 A HA 0.260 4.577 4.320 -0.005 0.000 0.270 140 A C -1.426 176.158 177.584 -0.000 0.000 1.121 140 A CA -1.411 50.631 52.037 0.009 0.000 0.800 140 A CB 0.263 19.292 19.000 0.048 0.000 1.052 140 A HN 0.615 nan 8.150 nan 0.000 0.493 141 P HA -0.158 nan 4.420 nan 0.000 0.214 141 P C 1.711 179.007 177.300 -0.007 0.000 1.169 141 P CA 2.193 65.286 63.100 -0.012 0.000 0.908 141 P CB 0.009 31.699 31.700 -0.015 0.000 0.791 142 G N -1.772 107.028 108.800 0.000 0.000 2.396 142 G HA2 0.241 4.198 3.960 -0.005 0.000 0.214 142 G HA3 0.241 4.198 3.960 -0.005 0.000 0.214 142 G C 0.632 175.530 174.900 -0.002 0.000 1.166 142 G CA 0.758 45.856 45.100 -0.003 0.000 0.793 142 G HN 0.606 nan 8.290 nan 0.000 0.533 143 G N -1.427 107.383 108.800 0.016 0.000 2.441 143 G HA2 0.525 4.482 3.960 -0.005 0.000 0.233 143 G HA3 0.525 4.482 3.960 -0.005 0.000 0.233 143 G C -0.004 174.938 174.900 0.070 0.000 1.703 143 G CA -0.075 45.040 45.100 0.025 0.000 1.020 143 G HN 1.174 nan 8.290 nan 0.000 0.600 144 G N -1.578 107.285 108.800 0.106 0.000 2.846 144 G HA2 0.713 4.671 3.960 -0.005 0.000 0.299 144 G HA3 0.713 4.671 3.960 -0.005 0.000 0.299 144 G C -0.912 174.107 174.900 0.198 0.000 1.242 144 G CA 0.166 45.380 45.100 0.191 0.000 0.800 144 G HN 1.629 nan 8.290 nan 0.000 0.538 145 c N 1.011 119.773 118.600 0.270 0.000 2.919 145 c HA 0.610 5.178 4.570 -0.005 0.000 0.337 145 c C -0.286 173.981 174.090 0.295 0.000 1.039 145 c CA -1.288 55.174 56.329 0.223 0.000 1.373 145 c CB -0.723 41.923 42.510 0.226 0.000 1.843 145 c HN 0.629 nan 8.230 nan 0.000 0.493 146 N N 3.197 121.986 118.700 0.149 0.000 2.344 146 N HA 0.158 4.895 4.740 -0.005 0.000 0.236 146 N C -0.068 175.548 175.510 0.177 0.000 1.279 146 N CA 0.736 53.859 53.050 0.121 0.000 0.882 146 N CB 0.702 39.202 38.487 0.022 0.000 1.110 146 N HN 0.812 nan 8.380 nan 0.000 0.436 147 D N -0.338 120.113 120.400 0.085 0.000 2.253 147 D HA 0.261 4.898 4.640 -0.005 0.000 0.249 147 D C 0.608 176.853 176.300 -0.091 0.000 1.049 147 D CA -0.527 53.487 54.000 0.023 0.000 0.929 147 D CB 1.236 41.981 40.800 -0.090 0.000 1.176 147 D HN 0.446 nan 8.370 nan 0.000 0.437 148 A N 1.932 124.640 122.820 -0.187 0.000 1.882 148 A HA -0.319 3.999 4.320 -0.005 0.000 0.220 148 A C 2.416 179.863 177.584 -0.230 0.000 1.253 148 A CA 2.339 54.078 52.037 -0.497 0.000 0.664 148 A CB -1.381 17.332 19.000 -0.479 0.000 0.838 148 A HN 0.847 nan 8.150 nan 0.000 0.460 149 c N -0.992 117.600 118.600 -0.014 0.000 2.367 149 c HA -0.170 4.398 4.570 -0.005 0.000 0.276 149 c C 2.891 177.012 174.090 0.051 0.000 1.195 149 c CA 2.208 58.577 56.329 0.066 0.000 1.756 149 c CB -1.678 40.866 42.510 0.057 0.000 2.046 149 c HN 0.689 nan 8.230 nan 0.000 0.453 150 T N -0.403 114.158 114.554 0.011 0.000 3.139 150 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 150 T C 1.290 176.003 174.700 0.022 0.000 1.164 150 T CA 1.367 63.471 62.100 0.006 0.000 1.075 150 T CB -0.291 68.570 68.868 -0.013 0.000 0.904 150 T HN 0.688 nan 8.240 nan 0.000 0.540 151 V N -1.940 118.012 119.914 0.064 0.000 3.612 151 V HA 0.364 4.481 4.120 -0.005 0.000 0.268 151 V C 0.739 177.018 176.094 0.309 0.000 1.365 151 V CA 0.158 62.538 62.300 0.134 0.000 1.044 151 V CB -0.037 31.817 31.823 0.052 0.000 0.820 151 V HN 0.323 nan 8.190 nan 0.000 0.444 152 F N -0.253 119.653 119.950 -0.073 0.000 2.883 152 F HA 0.439 4.963 4.527 -0.004 0.000 0.351 152 F C 1.366 177.199 175.800 0.055 0.000 0.970 152 F CA -0.119 57.887 58.000 0.011 0.000 1.130 152 F CB -0.454 38.602 39.000 0.094 0.000 1.015 152 F HN 0.085 nan 8.300 nan 0.000 0.585 153 Q N 1.012 120.959 119.800 0.244 0.000 2.450 153 Q HA -0.190 4.148 4.340 -0.005 0.000 0.255 153 Q C -0.064 176.037 176.000 0.168 0.000 1.003 153 Q CA 0.940 56.838 55.803 0.158 0.000 1.097 153 Q CB -1.231 27.561 28.738 0.089 0.000 1.544 153 Q HN 0.297 nan 8.270 nan 0.000 0.531 154 T N -1.269 113.435 114.554 0.249 0.000 2.860 154 T HA 0.130 4.477 4.350 -0.005 0.000 0.299 154 T C 1.354 176.130 174.700 0.127 0.000 1.045 154 T CA 0.165 62.393 62.100 0.212 0.000 1.071 154 T CB 1.398 70.462 68.868 0.325 0.000 0.985 154 T HN 0.442 nan 8.240 nan 0.000 0.537 155 S N 1.165 116.905 115.700 0.066 0.000 2.378 155 S HA -0.203 4.264 4.470 -0.005 0.000 0.221 155 S C 1.711 176.311 174.600 -0.000 0.000 1.037 155 S CA 2.062 60.279 58.200 0.029 0.000 1.069 155 S CB -0.616 62.588 63.200 0.007 0.000 1.006 155 S HN 0.781 nan 8.310 nan 0.000 0.423 156 E N -0.094 120.056 120.200 -0.083 0.000 2.081 156 E HA -0.268 4.079 4.350 -0.005 0.000 0.235 156 E C 1.940 178.447 176.600 -0.156 0.000 1.043 156 E CA 2.411 58.684 56.400 -0.212 0.000 0.924 156 E CB -0.593 28.820 29.700 -0.477 0.000 0.821 156 E HN 0.772 nan 8.360 nan 0.000 0.517 157 Y N -0.450 119.827 120.300 -0.038 0.000 2.283 157 Y HA -0.256 4.291 4.550 -0.005 0.000 0.285 157 Y C 2.450 178.356 175.900 0.011 0.000 1.176 157 Y CA 0.982 59.060 58.100 -0.036 0.000 1.229 157 Y CB -0.496 37.899 38.460 -0.108 0.000 0.975 157 Y HN 0.212 nan 8.280 nan 0.000 0.537 158 c N -3.037 115.641 118.600 0.130 0.000 2.926 158 c HA 0.263 4.830 4.570 -0.005 0.000 0.272 158 c C 1.414 175.549 174.090 0.074 0.000 1.249 158 c CA -0.352 56.036 56.329 0.099 0.000 1.691 158 c CB -1.227 41.330 42.510 0.079 0.000 1.983 158 c HN 0.743 nan 8.230 nan 0.000 0.615 159 c N 1.409 120.050 118.600 0.068 0.000 4.326 159 c HA -0.166 4.401 4.570 -0.005 0.000 0.284 159 c C 1.498 175.611 174.090 0.038 0.000 1.419 159 c CA 1.334 57.700 56.329 0.063 0.000 1.920 159 c CB -3.234 39.327 42.510 0.085 0.000 1.306 159 c HN 0.781 nan 8.230 nan 0.000 0.786 160 T N -1.003 113.571 114.554 0.034 0.000 3.865 160 T HA 0.104 4.451 4.350 -0.005 0.000 0.259 160 T C 1.071 175.782 174.700 0.019 0.000 1.143 160 T CA 1.410 63.526 62.100 0.026 0.000 0.975 160 T CB -0.539 68.347 68.868 0.030 0.000 1.058 160 T HN 0.951 nan 8.240 nan 0.000 0.599 161 T N -4.090 110.475 114.554 0.018 0.000 3.507 161 T HA 0.551 4.899 4.350 -0.005 0.000 0.280 161 T C 1.708 176.416 174.700 0.014 0.000 0.976 161 T CA 0.454 62.562 62.100 0.014 0.000 1.096 161 T CB 0.292 69.167 68.868 0.012 0.000 1.168 161 T HN 0.572 nan 8.240 nan 0.000 0.463 162 G N 1.163 109.975 108.800 0.019 0.000 2.705 162 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.193 162 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.193 162 G C -0.073 174.842 174.900 0.026 0.000 1.015 162 G CA 0.004 45.115 45.100 0.018 0.000 0.743 162 G HN 0.629 nan 8.290 nan 0.000 0.476 163 K N 1.579 121.994 120.400 0.024 0.000 2.258 163 K HA 0.678 4.996 4.320 -0.005 0.000 0.284 163 K C -0.297 176.328 176.600 0.041 0.000 1.051 163 K CA -0.184 56.120 56.287 0.028 0.000 0.923 163 K CB 0.556 33.066 32.500 0.018 0.000 1.046 163 K HN 0.251 nan 8.250 nan 0.000 0.474 164 c N 1.666 120.307 118.600 0.068 0.000 3.082 164 c HA 0.950 5.518 4.570 -0.005 0.000 0.384 164 c C 0.104 174.250 174.090 0.094 0.000 1.832 164 c CA 0.145 56.536 56.329 0.104 0.000 1.605 164 c CB 1.741 44.367 42.510 0.193 0.000 2.303 164 c HN 0.934 nan 8.230 nan 0.000 0.473 165 G N 1.022 109.878 108.800 0.093 0.000 2.489 165 G HA2 0.563 4.520 3.960 -0.005 0.000 0.291 165 G HA3 0.563 4.520 3.960 -0.005 0.000 0.291 165 G C -3.484 171.252 174.900 -0.275 0.000 1.487 165 G CA -0.445 44.644 45.100 -0.019 0.000 0.795 165 G HN 0.467 nan 8.290 nan 0.000 0.513 166 P HA 0.546 nan 4.420 nan 0.000 0.287 166 P C -0.231 176.905 177.300 -0.273 0.000 1.270 166 P CA -0.362 62.433 63.100 -0.508 0.000 0.844 166 P CB 1.676 33.162 31.700 -0.357 0.000 1.068 167 T N -3.091 111.331 114.554 -0.220 0.000 2.908 167 T HA 0.311 4.659 4.350 -0.005 0.000 0.290 167 T C 1.126 175.815 174.700 -0.018 0.000 1.034 167 T CA -0.650 61.395 62.100 -0.093 0.000 1.010 167 T CB 1.323 70.216 68.868 0.040 0.000 1.068 167 T HN 0.425 nan 8.240 nan 0.000 0.481 168 E N 0.682 120.836 120.200 -0.077 0.000 2.187 168 E HA -0.282 4.065 4.350 -0.005 0.000 0.199 168 E C 0.870 177.452 176.600 -0.030 0.000 1.004 168 E CA 1.674 58.008 56.400 -0.110 0.000 0.813 168 E CB -0.702 28.891 29.700 -0.178 0.000 0.736 168 E HN 0.717 nan 8.360 nan 0.000 0.468 169 Y N 1.831 122.217 120.300 0.143 0.000 2.153 169 Y HA -0.114 4.433 4.550 -0.005 0.000 0.289 169 Y C 3.001 179.106 175.900 0.343 0.000 1.127 169 Y CA 0.995 59.206 58.100 0.185 0.000 1.131 169 Y CB -0.861 37.655 38.460 0.093 0.000 0.995 169 Y HN 0.211 nan 8.280 nan 0.000 0.505 170 S N 0.853 116.803 115.700 0.417 0.000 2.392 170 S HA -0.279 4.188 4.470 -0.005 0.000 0.232 170 S C 1.694 176.507 174.600 0.354 0.000 1.041 170 S CA 1.663 60.073 58.200 0.350 0.000 1.026 170 S CB -0.681 62.552 63.200 0.055 0.000 0.845 170 S HN 0.517 nan 8.310 nan 0.000 0.465 171 R N 0.374 121.017 120.500 0.239 0.000 2.299 171 R HA 0.262 4.599 4.340 -0.005 0.000 0.197 171 R C 1.868 178.281 176.300 0.188 0.000 0.971 171 R CA 0.711 56.918 56.100 0.178 0.000 1.030 171 R CB -0.573 29.781 30.300 0.090 0.000 0.932 171 R HN 0.612 nan 8.270 nan 0.000 0.477 172 F N 0.785 120.808 119.950 0.121 0.000 2.113 172 F HA -0.049 4.476 4.527 -0.004 0.000 0.297 172 F C 1.428 177.203 175.800 -0.041 0.000 1.103 172 F CA 1.101 59.092 58.000 -0.015 0.000 1.248 172 F CB -0.294 38.648 39.000 -0.097 0.000 0.999 172 F HN -0.194 nan 8.300 nan 0.000 0.475 173 F N 1.249 121.044 119.950 -0.258 0.000 2.134 173 F HA -0.115 4.409 4.527 -0.005 0.000 0.299 173 F C 2.463 178.166 175.800 -0.163 0.000 1.097 173 F CA 1.601 59.413 58.000 -0.312 0.000 1.264 173 F CB -0.691 38.332 39.000 0.039 0.000 1.001 173 F HN -0.110 nan 8.300 nan 0.000 0.479 174 K N 0.062 120.556 120.400 0.156 0.000 2.217 174 K HA -0.116 4.202 4.320 -0.005 0.000 0.202 174 K C 2.253 178.863 176.600 0.016 0.000 1.051 174 K CA 0.620 56.964 56.287 0.095 0.000 0.952 174 K CB -0.197 32.382 32.500 0.131 0.000 0.736 174 K HN 0.236 nan 8.250 nan 0.000 0.453 175 R N 0.804 121.288 120.500 -0.028 0.000 2.090 175 R HA -0.018 4.319 4.340 -0.005 0.000 0.228 175 R C 2.170 178.415 176.300 -0.092 0.000 1.110 175 R CA 0.735 56.807 56.100 -0.046 0.000 0.973 175 R CB 0.057 30.332 30.300 -0.041 0.000 0.869 175 R HN 0.081 nan 8.270 nan 0.000 0.440 176 L N -0.436 120.671 121.223 -0.194 0.000 2.071 176 L HA 0.005 4.343 4.340 -0.005 0.000 0.201 176 L C 0.734 177.542 176.870 -0.103 0.000 1.076 176 L CA 0.562 55.271 54.840 -0.217 0.000 0.755 176 L CB 0.103 41.890 42.059 -0.454 0.000 0.915 176 L HN 0.206 nan 8.230 nan 0.000 0.445 177 c N 1.131 119.698 118.600 -0.055 0.000 2.248 177 c HA 0.262 4.829 4.570 -0.005 0.000 0.320 177 c C -0.938 173.188 174.090 0.059 0.000 1.065 177 c CA -1.130 55.224 56.329 0.041 0.000 1.558 177 c CB 0.266 42.850 42.510 0.124 0.000 1.787 177 c HN 0.231 nan 8.230 nan 0.000 0.426 178 P HA -0.084 nan 4.420 nan 0.000 0.216 178 P C 0.564 177.871 177.300 0.011 0.000 1.153 178 P CA 1.567 64.680 63.100 0.020 0.000 0.848 178 P CB 0.196 31.901 31.700 0.009 0.000 0.787 179 D N -0.410 120.007 120.400 0.029 0.000 2.400 179 D HA 0.286 4.923 4.640 -0.005 0.000 0.243 179 D C 0.620 176.944 176.300 0.039 0.000 1.184 179 D CA 0.293 54.306 54.000 0.021 0.000 0.853 179 D CB -0.269 40.561 40.800 0.050 0.000 0.944 179 D HN 0.153 nan 8.370 nan 0.000 0.501 180 A N -0.332 122.516 122.820 0.047 0.000 2.479 180 A HA 0.622 4.939 4.320 -0.005 0.000 0.296 180 A C -0.893 176.727 177.584 0.060 0.000 1.121 180 A CA -0.731 51.371 52.037 0.109 0.000 0.743 180 A CB 1.006 20.119 19.000 0.189 0.000 1.323 180 A HN -0.031 nan 8.150 nan 0.000 0.415 181 F N 1.374 121.344 119.950 0.034 0.000 2.456 181 F HA 0.276 4.800 4.527 -0.005 0.000 0.358 181 F C 1.676 177.482 175.800 0.009 0.000 1.095 181 F CA 1.002 58.999 58.000 -0.005 0.000 1.216 181 F CB 1.415 40.381 39.000 -0.057 0.000 1.125 181 F HN 0.544 nan 8.300 nan 0.000 0.549 182 S N 2.272 118.117 115.700 0.241 0.000 2.539 182 S HA 0.241 4.709 4.470 -0.005 0.000 0.221 182 S C -0.544 174.282 174.600 0.376 0.000 0.987 182 S CA -0.085 58.261 58.200 0.244 0.000 0.929 182 S CB -0.392 63.009 63.200 0.335 0.000 0.832 182 S HN 0.655 nan 8.310 nan 0.000 0.492 183 Y N -2.620 117.756 120.300 0.126 0.000 2.814 183 Y HA 0.562 5.110 4.550 -0.004 0.000 0.348 183 Y C 0.410 176.402 175.900 0.153 0.000 1.245 183 Y CA -1.372 56.790 58.100 0.103 0.000 1.086 183 Y CB 0.219 38.736 38.460 0.095 0.000 1.373 183 Y HN -0.172 nan 8.280 nan 0.000 0.451 184 V N 0.642 120.545 119.914 -0.018 0.000 2.229 184 V HA -0.159 3.959 4.120 -0.005 0.000 0.243 184 V C 1.848 177.803 176.094 -0.231 0.000 1.042 184 V CA 1.715 63.947 62.300 -0.113 0.000 1.000 184 V CB -0.852 30.944 31.823 -0.045 0.000 0.637 184 V HN 0.747 nan 8.190 nan 0.000 0.446 185 L N 1.400 122.437 121.223 -0.311 0.000 2.949 185 L HA 0.111 4.448 4.340 -0.005 0.000 0.263 185 L C 0.434 176.897 176.870 -0.679 0.000 1.190 185 L CA 0.289 54.954 54.840 -0.291 0.000 1.022 185 L CB -1.091 40.982 42.059 0.022 0.000 1.313 185 L HN 0.384 nan 8.230 nan 0.000 0.413 186 D N 1.620 121.490 120.400 -0.884 0.000 2.308 186 D HA 0.006 4.643 4.640 -0.005 0.000 0.251 186 D C 0.298 176.423 176.300 -0.292 0.000 1.127 186 D CA -0.245 53.322 54.000 -0.721 0.000 0.876 186 D CB 1.067 41.561 40.800 -0.511 0.000 1.176 186 D HN -0.044 nan 8.370 nan 0.000 0.446 187 K N 4.969 125.245 120.400 -0.207 0.000 2.320 187 K HA 0.019 4.336 4.320 -0.005 0.000 0.273 187 K C -2.122 174.286 176.600 -0.320 0.000 1.146 187 K CA -0.954 55.233 56.287 -0.167 0.000 1.144 187 K CB 0.093 32.531 32.500 -0.103 0.000 0.878 187 K HN 0.284 nan 8.250 nan 0.000 0.458 188 P HA -0.123 nan 4.420 nan 0.000 0.265 188 P C -0.116 176.926 177.300 -0.431 0.000 1.167 188 P CA 0.509 63.399 63.100 -0.350 0.000 0.760 188 P CB 0.341 32.041 31.700 0.000 0.000 0.783 189 T N -2.364 111.839 114.554 -0.586 0.000 3.132 189 T HA 0.112 4.460 4.350 -0.005 0.000 0.274 189 T C 0.382 175.039 174.700 -0.071 0.000 1.011 189 T CA -0.399 61.514 62.100 -0.312 0.000 0.899 189 T CB -0.958 67.683 68.868 -0.377 0.000 1.089 189 T HN 0.458 nan 8.240 nan 0.000 0.543 190 T N 1.211 115.767 114.554 0.004 0.000 2.939 190 T HA 0.309 4.656 4.350 -0.005 0.000 0.319 190 T C 0.087 174.805 174.700 0.029 0.000 1.082 190 T CA -0.553 61.584 62.100 0.061 0.000 1.133 190 T CB 1.320 70.182 68.868 -0.011 0.000 1.019 190 T HN 0.235 nan 8.240 nan 0.000 0.548 191 V N 2.732 122.685 119.914 0.064 0.000 2.380 191 V HA 0.379 4.496 4.120 -0.005 0.000 0.286 191 V C -0.066 176.102 176.094 0.124 0.000 1.015 191 V CA -0.549 61.786 62.300 0.059 0.000 0.834 191 V CB 1.286 33.125 31.823 0.027 0.000 1.009 191 V HN 1.116 nan 8.190 nan 0.000 0.428 192 T N 7.276 121.918 114.554 0.146 0.000 2.743 192 T HA 0.271 4.618 4.350 -0.005 0.000 0.290 192 T C 0.356 175.149 174.700 0.155 0.000 0.908 192 T CA 0.058 62.304 62.100 0.244 0.000 1.092 192 T CB -0.095 68.911 68.868 0.231 0.000 0.882 192 T HN 0.846 nan 8.240 nan 0.000 0.531 193 c N 5.498 124.189 118.600 0.152 0.000 2.555 193 c HA 0.585 5.152 4.570 -0.005 0.000 0.364 193 c C -1.886 172.236 174.090 0.052 0.000 2.249 193 c CA -1.262 55.118 56.329 0.084 0.000 1.843 193 c CB 0.479 43.053 42.510 0.107 0.000 1.954 193 c HN 0.541 nan 8.230 nan 0.000 0.458 194 P HA 0.316 nan 4.420 nan 0.000 0.285 194 P C -0.614 176.672 177.300 -0.023 0.000 1.269 194 P CA 0.207 63.298 63.100 -0.016 0.000 0.844 194 P CB 0.296 31.970 31.700 -0.044 0.000 1.094 195 G N -0.128 108.659 108.800 -0.021 0.000 2.491 195 G HA2 0.242 4.199 3.960 -0.005 0.000 0.242 195 G HA3 0.242 4.199 3.960 -0.005 0.000 0.242 195 G C 0.227 175.106 174.900 -0.035 0.000 1.266 195 G CA 0.021 45.106 45.100 -0.025 0.000 0.844 195 G HN 0.526 nan 8.290 nan 0.000 0.571 196 S N -0.799 114.889 115.700 -0.020 0.000 3.358 196 S HA -0.251 4.216 4.470 -0.005 0.000 0.309 196 S C 1.167 175.706 174.600 -0.101 0.000 1.247 196 S CA 0.882 59.063 58.200 -0.031 0.000 0.961 196 S CB -2.029 61.153 63.200 -0.030 0.000 1.074 196 S HN 1.628 nan 8.310 nan 0.000 0.625 197 S N 1.927 117.530 115.700 -0.160 0.000 2.584 197 S HA 0.424 4.891 4.470 -0.005 0.000 0.270 197 S C 0.121 174.384 174.600 -0.562 0.000 1.346 197 S CA -0.739 57.245 58.200 -0.359 0.000 1.018 197 S CB 0.535 63.463 63.200 -0.454 0.000 0.899 197 S HN 0.425 nan 8.310 nan 0.000 0.542 198 N N 0.611 118.957 118.700 -0.589 0.000 2.492 198 N HA 0.433 5.171 4.740 -0.005 0.000 0.289 198 N C -1.269 173.723 175.510 -0.864 0.000 1.133 198 N CA -0.255 52.459 53.050 -0.560 0.000 0.961 198 N CB 0.711 39.017 38.487 -0.302 0.000 1.186 198 N HN 0.637 nan 8.380 nan 0.000 0.493 199 Y N -0.336 119.599 120.300 -0.610 0.000 2.630 199 Y HA 0.493 5.041 4.550 -0.003 0.000 0.337 199 Y C 0.405 176.095 175.900 -0.350 0.000 1.051 199 Y CA -1.052 56.727 58.100 -0.535 0.000 1.121 199 Y CB 1.559 39.614 38.460 -0.674 0.000 1.299 199 Y HN 0.298 nan 8.280 nan 0.000 0.498 200 R N 0.895 121.407 120.500 0.020 0.000 2.476 200 R HA 0.720 5.057 4.340 -0.005 0.000 0.305 200 R C -2.270 174.090 176.300 0.100 0.000 0.965 200 R CA -0.560 55.548 56.100 0.014 0.000 0.867 200 R CB 1.417 31.702 30.300 -0.026 0.000 1.176 200 R HN 0.620 nan 8.270 nan 0.000 0.447 201 V N 3.955 123.884 119.914 0.024 0.000 2.394 201 V HA 0.417 4.534 4.120 -0.005 0.000 0.282 201 V C -0.433 175.511 176.094 -0.250 0.000 1.031 201 V CA -0.131 62.120 62.300 -0.081 0.000 0.881 201 V CB 1.996 33.672 31.823 -0.244 0.000 0.982 201 V HN 0.834 nan 8.190 nan 0.000 0.451 202 T N 6.119 120.563 114.554 -0.182 0.000 2.841 202 T HA 0.542 4.889 4.350 -0.005 0.000 0.285 202 T C -0.777 173.870 174.700 -0.088 0.000 0.991 202 T CA -0.204 61.789 62.100 -0.178 0.000 0.966 202 T CB 0.719 69.565 68.868 -0.037 0.000 0.962 202 T HN 0.242 nan 8.240 nan 0.000 0.438 203 F N 1.653 121.621 119.950 0.031 0.000 2.404 203 F HA 0.381 4.906 4.527 -0.004 0.000 0.358 203 F C 0.983 176.786 175.800 0.005 0.000 1.120 203 F CA -1.407 56.605 58.000 0.020 0.000 1.144 203 F CB -0.124 38.875 39.000 -0.001 0.000 1.133 203 F HN 0.696 nan 8.300 nan 0.000 0.495 204 c N 3.903 122.641 118.600 0.230 0.000 4.210 204 c HA -0.120 4.447 4.570 -0.005 0.000 0.315 204 c C -1.782 172.375 174.090 0.111 0.000 1.159 204 c CA -1.685 54.732 56.329 0.146 0.000 2.254 204 c CB -2.646 39.905 42.510 0.068 0.000 1.321 204 c HN 0.552 nan 8.230 nan 0.000 0.647 205 P HA 0.130 nan 4.420 nan 0.000 0.278 205 P C 0.506 177.850 177.300 0.074 0.000 1.270 205 P CA 0.499 63.654 63.100 0.091 0.000 0.800 205 P CB 0.314 32.076 31.700 0.103 0.000 1.142 206 T N -0.105 114.484 114.554 0.058 0.000 2.866 206 T HA 0.385 4.732 4.350 -0.005 0.000 0.293 206 T C 0.151 174.885 174.700 0.057 0.000 1.005 206 T CA 1.632 63.761 62.100 0.049 0.000 1.162 206 T CB -1.049 67.841 68.868 0.037 0.000 0.968 206 T HN 0.709 nan 8.240 nan 0.000 0.530 207 A N 0.000 122.852 122.820 0.053 0.000 2.254 207 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 207 A CA 0.000 52.071 52.037 0.056 0.000 0.836 207 A CB 0.000 19.044 19.000 0.073 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486