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 3dzr_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 0.000 177.651 177.584 0.112 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.109 19.000 0.182 0.000 0.831 2 T N -0.797 113.752 114.554 -0.008 0.000 2.837 2 T HA 0.762 5.110 4.350 -0.004 0.000 0.285 2 T C -0.838 173.828 174.700 -0.058 0.000 0.984 2 T CA -0.308 61.795 62.100 0.005 0.000 1.049 2 T CB 0.449 69.281 68.868 -0.060 0.000 0.947 2 T HN 0.553 nan 8.240 nan 0.000 0.472 3 F N 1.237 121.109 119.950 -0.130 0.000 2.445 3 F HA 0.405 4.930 4.527 -0.003 0.000 0.348 3 F C 0.488 176.181 175.800 -0.180 0.000 1.125 3 F CA -1.131 56.790 58.000 -0.131 0.000 0.983 3 F CB 1.841 40.705 39.000 -0.226 0.000 1.198 3 F HN 0.720 nan 8.300 nan 0.000 0.436 4 E N 4.731 124.928 120.200 -0.005 0.000 2.194 4 E HA 0.417 4.765 4.350 -0.004 0.000 0.284 4 E C -0.875 175.707 176.600 -0.031 0.000 1.035 4 E CA -0.266 56.112 56.400 -0.036 0.000 0.836 4 E CB 0.710 30.389 29.700 -0.035 0.000 1.070 4 E HN 0.549 nan 8.360 nan 0.000 0.401 5 I N 5.100 125.649 120.570 -0.035 0.000 2.330 5 I HA 0.240 4.408 4.170 -0.004 0.000 0.289 5 I C -0.724 175.408 176.117 0.025 0.000 1.001 5 I CA -0.871 60.405 61.300 -0.040 0.000 1.193 5 I CB 1.555 39.579 38.000 0.039 0.000 1.345 5 I HN 0.242 nan 8.210 nan 0.000 0.461 6 V N 5.296 125.173 119.914 -0.062 0.000 2.487 6 V HA 0.310 4.428 4.120 -0.004 0.000 0.298 6 V C -0.190 175.934 176.094 0.051 0.000 1.028 6 V CA -0.752 61.551 62.300 0.005 0.000 0.860 6 V CB 1.915 33.726 31.823 -0.020 0.000 0.991 6 V HN 0.660 nan 8.190 nan 0.000 0.427 7 N N 3.611 122.386 118.700 0.124 0.000 2.500 7 N HA 0.246 4.984 4.740 -0.004 0.000 0.236 7 N C 0.622 176.156 175.510 0.039 0.000 1.022 7 N CA -0.216 52.931 53.050 0.162 0.000 0.935 7 N CB 0.652 39.200 38.487 0.102 0.000 1.147 7 N HN 0.614 nan 8.380 nan 0.000 0.512 8 R N 2.286 122.807 120.500 0.035 0.000 2.317 8 R HA 0.243 4.581 4.340 -0.004 0.000 0.208 8 R C -0.149 176.111 176.300 -0.067 0.000 0.914 8 R CA -0.201 55.894 56.100 -0.008 0.000 1.060 8 R CB -0.162 30.145 30.300 0.012 0.000 1.015 8 R HN 0.516 nan 8.270 nan 0.000 0.498 9 c N 0.651 119.156 118.600 -0.158 0.000 2.700 9 c HA 0.026 4.593 4.570 -0.004 0.000 0.397 9 c C 2.130 176.012 174.090 -0.347 0.000 1.301 9 c CA -0.201 55.882 56.329 -0.409 0.000 2.219 9 c CB 1.359 43.261 42.510 -1.012 0.000 2.699 9 c HN 0.559 nan 8.230 nan 0.000 0.669 10 S N -0.004 115.528 115.700 -0.279 0.000 2.561 10 S HA -0.003 4.465 4.470 -0.004 0.000 0.225 10 S C 0.014 174.608 174.600 -0.011 0.000 0.977 10 S CA 0.321 58.475 58.200 -0.075 0.000 0.926 10 S CB -0.461 62.766 63.200 0.046 0.000 0.769 10 S HN 0.817 nan 8.310 nan 0.000 0.533 11 Y N -0.318 119.994 120.300 0.020 0.000 2.549 11 Y HA 0.750 5.299 4.550 -0.003 0.000 0.339 11 Y C 0.066 175.943 175.900 -0.038 0.000 1.053 11 Y CA -1.543 56.562 58.100 0.008 0.000 1.105 11 Y CB 0.017 38.498 38.460 0.035 0.000 1.258 11 Y HN -0.228 nan 8.280 nan 0.000 0.478 12 T N 3.010 117.618 114.554 0.091 0.000 2.940 12 T HA 0.419 4.767 4.350 -0.004 0.000 0.309 12 T C -0.018 174.629 174.700 -0.088 0.000 1.056 12 T CA -0.229 61.777 62.100 -0.155 0.000 1.137 12 T CB 0.339 69.001 68.868 -0.344 0.000 0.976 12 T HN 0.788 nan 8.240 nan 0.000 0.547 13 V N 0.143 119.896 119.914 -0.269 0.000 3.001 13 V HA 0.679 4.797 4.120 -0.004 0.000 0.314 13 V C -1.237 174.672 176.094 -0.309 0.000 1.099 13 V CA -1.358 60.873 62.300 -0.115 0.000 0.989 13 V CB 2.216 33.922 31.823 -0.196 0.000 1.040 13 V HN 0.903 nan 8.190 nan 0.000 0.434 14 W N 1.998 123.264 121.300 -0.056 0.000 2.299 14 W HA 0.732 5.391 4.660 -0.002 0.000 0.319 14 W C 0.346 176.788 176.519 -0.127 0.000 1.008 14 W CA -0.372 56.939 57.345 -0.057 0.000 1.384 14 W CB 1.813 31.306 29.460 0.055 0.000 1.220 14 W HN 1.027 nan 8.180 nan 0.000 0.402 15 A N 2.887 125.731 122.820 0.040 0.000 2.425 15 A HA 0.689 5.007 4.320 -0.004 0.000 0.242 15 A C -0.146 177.412 177.584 -0.043 0.000 1.077 15 A CA 0.041 52.133 52.037 0.090 0.000 0.781 15 A CB 0.552 19.802 19.000 0.417 0.000 1.020 15 A HN 0.667 nan 8.150 nan 0.000 0.494 16 A N 0.175 122.790 122.820 -0.342 0.000 2.475 16 A HA 0.842 5.160 4.320 -0.004 0.000 0.301 16 A C -0.425 176.774 177.584 -0.641 0.000 1.059 16 A CA 0.053 51.666 52.037 -0.706 0.000 0.710 16 A CB 1.525 19.531 19.000 -1.656 0.000 1.288 16 A HN 2.491 nan 8.150 nan 0.000 0.408 17 A N 0.702 123.317 122.820 -0.341 0.000 2.429 17 A HA 0.840 5.158 4.320 -0.004 0.000 0.289 17 A C -0.559 177.066 177.584 0.070 0.000 1.043 17 A CA 0.186 52.177 52.037 -0.077 0.000 0.722 17 A CB 1.206 20.153 19.000 -0.087 0.000 1.243 17 A HN 2.068 nan 8.150 nan 0.000 0.415 18 S N 1.040 116.903 115.700 0.272 0.000 2.570 18 S HA 0.585 5.053 4.470 -0.004 0.000 0.270 18 S C -0.239 174.476 174.600 0.191 0.000 1.149 18 S CA -0.072 58.258 58.200 0.216 0.000 0.837 18 S CB 1.299 64.674 63.200 0.292 0.000 1.124 18 S HN 0.985 nan 8.310 nan 0.000 0.465 19 K N 1.359 121.745 120.400 -0.023 0.000 2.455 19 K HA 0.538 4.856 4.320 -0.004 0.000 0.206 19 K C 1.097 177.480 176.600 -0.363 0.000 1.027 19 K CA 0.213 56.475 56.287 -0.042 0.000 1.113 19 K CB 0.362 32.849 32.500 -0.021 0.000 0.850 19 K HN 1.154 nan 8.250 nan 0.000 0.503 20 G N 2.518 110.726 108.800 -0.987 0.000 2.399 20 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.216 20 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.216 20 G C 0.492 175.048 174.900 -0.573 0.000 1.096 20 G CA 0.369 44.625 45.100 -1.405 0.000 0.650 20 G HN 0.565 nan 8.290 nan 0.000 0.512 21 D N 0.703 120.911 120.400 -0.321 0.000 2.469 21 D HA 0.665 5.303 4.640 -0.004 0.000 0.215 21 D C 0.624 176.850 176.300 -0.123 0.000 1.154 21 D CA 1.083 54.977 54.000 -0.178 0.000 0.832 21 D CB 0.329 41.059 40.800 -0.117 0.000 1.008 21 D HN 1.584 nan 8.370 nan 0.000 0.506 22 A N -0.197 122.545 122.820 -0.131 0.000 2.599 22 A HA 0.684 5.001 4.320 -0.004 0.000 0.294 22 A C -0.977 176.576 177.584 -0.051 0.000 1.055 22 A CA -0.502 51.492 52.037 -0.071 0.000 0.683 22 A CB 0.784 19.756 19.000 -0.046 0.000 1.278 22 A HN 0.357 nan 8.150 nan 0.000 0.412 23 A N 0.605 123.414 122.820 -0.019 0.000 2.425 23 A HA 0.604 4.922 4.320 -0.004 0.000 0.242 23 A C -0.171 177.419 177.584 0.011 0.000 1.077 23 A CA 0.048 52.090 52.037 0.007 0.000 0.781 23 A CB -0.163 18.846 19.000 0.015 0.000 1.020 23 A HN 0.964 nan 8.150 nan 0.000 0.494 24 L N 2.275 123.509 121.223 0.019 0.000 2.282 24 L HA 0.302 4.640 4.340 -0.004 0.000 0.288 24 L C 0.822 177.685 176.870 -0.012 0.000 1.033 24 L CA -0.357 54.484 54.840 0.002 0.000 0.807 24 L CB 0.824 42.881 42.059 -0.004 0.000 1.209 24 L HN 1.085 nan 8.230 nan 0.000 0.423 25 D N 2.406 122.800 120.400 -0.010 0.000 3.393 25 D HA -0.326 4.312 4.640 -0.004 0.000 0.178 25 D C 1.028 177.370 176.300 0.071 0.000 1.201 25 D CA 1.602 55.607 54.000 0.007 0.000 1.086 25 D CB 0.025 40.780 40.800 -0.075 0.000 0.568 25 D HN 0.686 nan 8.370 nan 0.000 0.637 26 A N 0.112 123.034 122.820 0.170 0.000 2.168 26 A HA 0.362 4.680 4.320 -0.004 0.000 0.215 26 A C 1.943 179.613 177.584 0.143 0.000 1.152 26 A CA 2.461 54.605 52.037 0.177 0.000 0.716 26 A CB -0.461 18.687 19.000 0.247 0.000 0.794 26 A HN 1.647 nan 8.150 nan 0.000 0.465 27 G N -2.522 106.383 108.800 0.176 0.000 2.320 27 G HA2 0.143 4.100 3.960 -0.004 0.000 0.242 27 G HA3 0.143 4.100 3.960 -0.004 0.000 0.242 27 G C 0.855 175.815 174.900 0.101 0.000 1.033 27 G CA 0.366 45.524 45.100 0.097 0.000 0.620 27 G HN 2.079 nan 8.290 nan 0.000 0.517 28 G N -1.323 107.564 108.800 0.145 0.000 2.579 28 G HA2 0.736 4.694 3.960 -0.004 0.000 0.292 28 G HA3 0.736 4.694 3.960 -0.004 0.000 0.292 28 G C -1.353 173.314 174.900 -0.387 0.000 1.484 28 G CA 0.319 45.403 45.100 -0.027 0.000 0.813 28 G HN 0.737 nan 8.290 nan 0.000 0.515 29 R N -0.209 119.949 120.500 -0.570 0.000 2.687 29 R HA 0.292 4.630 4.340 -0.004 0.000 0.265 29 R C -1.132 174.888 176.300 -0.467 0.000 1.048 29 R CA -0.740 54.901 56.100 -0.764 0.000 0.884 29 R CB 1.914 31.174 30.300 -1.734 0.000 1.258 29 R HN 0.705 nan 8.270 nan 0.000 0.469 30 Q N 3.064 122.620 119.800 -0.406 0.000 2.332 30 Q HA 0.272 4.610 4.340 -0.004 0.000 0.263 30 Q C -1.112 174.587 176.000 -0.501 0.000 0.979 30 Q CA 0.182 55.606 55.803 -0.633 0.000 0.885 30 Q CB 0.690 29.117 28.738 -0.518 0.000 1.218 30 Q HN 0.422 nan 8.270 nan 0.000 0.405 31 L N 4.885 125.813 121.223 -0.492 0.000 2.345 31 L HA 0.399 4.736 4.340 -0.004 0.000 0.274 31 L C -0.382 176.310 176.870 -0.298 0.000 0.999 31 L CA -0.553 54.125 54.840 -0.271 0.000 0.849 31 L CB 1.441 43.453 42.059 -0.078 0.000 1.220 31 L HN 0.750 nan 8.230 nan 0.000 0.422 32 N N 0.710 119.265 118.700 -0.243 0.000 2.326 32 N HA 0.017 4.755 4.740 -0.004 0.000 0.239 32 N C 0.251 175.687 175.510 -0.123 0.000 1.301 32 N CA -0.149 52.789 53.050 -0.187 0.000 0.909 32 N CB 0.529 38.938 38.487 -0.130 0.000 1.156 32 N HN 0.463 nan 8.380 nan 0.000 0.462 33 S N -0.011 115.628 115.700 -0.101 0.000 2.629 33 S HA 0.197 4.665 4.470 -0.004 0.000 0.302 33 S C 1.215 175.783 174.600 -0.052 0.000 1.244 33 S CA 0.746 58.897 58.200 -0.082 0.000 1.098 33 S CB -0.962 62.198 63.200 -0.067 0.000 0.858 33 S HN 0.796 nan 8.310 nan 0.000 0.502 34 G N 3.777 112.554 108.800 -0.039 0.000 2.234 34 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.235 34 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.235 34 G C -0.103 174.792 174.900 -0.008 0.000 0.997 34 G CA 0.119 45.208 45.100 -0.019 0.000 0.623 34 G HN 0.692 nan 8.290 nan 0.000 0.514 35 E N 0.792 120.983 120.200 -0.014 0.000 2.373 35 E HA 0.535 4.883 4.350 -0.004 0.000 0.263 35 E C -0.312 176.313 176.600 0.042 0.000 1.073 35 E CA 0.322 56.722 56.400 0.000 0.000 0.894 35 E CB 0.975 30.656 29.700 -0.031 0.000 1.008 35 E HN 0.212 nan 8.360 nan 0.000 0.420 36 S N 1.494 117.233 115.700 0.063 0.000 2.500 36 S HA 0.400 4.868 4.470 -0.004 0.000 0.301 36 S C -1.595 173.121 174.600 0.193 0.000 1.092 36 S CA -0.782 57.479 58.200 0.102 0.000 1.030 36 S CB 0.951 64.186 63.200 0.058 0.000 1.031 36 S HN 0.479 nan 8.310 nan 0.000 0.483 37 W N 2.978 124.271 121.300 -0.011 0.000 2.715 37 W HA 0.538 5.195 4.660 -0.005 0.000 0.331 37 W C -1.193 175.328 176.519 0.004 0.000 1.031 37 W CA -0.568 56.772 57.345 -0.009 0.000 1.237 37 W CB 0.968 30.420 29.460 -0.013 0.000 1.378 37 W HN 0.466 nan 8.180 nan 0.000 0.454 38 T N 7.752 122.236 114.554 -0.116 0.000 2.749 38 T HA 0.537 4.885 4.350 -0.004 0.000 0.287 38 T C 0.067 174.495 174.700 -0.453 0.000 0.970 38 T CA -0.369 61.586 62.100 -0.242 0.000 0.980 38 T CB 0.340 69.157 68.868 -0.084 0.000 0.924 38 T HN 0.412 nan 8.240 nan 0.000 0.456 39 I N 0.826 121.093 120.570 -0.504 0.000 2.750 39 I HA 0.658 4.826 4.170 -0.004 0.000 0.308 39 I C -0.513 175.505 176.117 -0.166 0.000 1.016 39 I CA -1.064 59.958 61.300 -0.464 0.000 1.098 39 I CB 1.759 39.332 38.000 -0.712 0.000 1.279 39 I HN 0.289 nan 8.210 nan 0.000 0.454 40 N N 3.337 121.972 118.700 -0.108 0.000 2.392 40 N HA 0.466 5.204 4.740 -0.004 0.000 0.283 40 N C -1.215 174.293 175.510 -0.002 0.000 1.003 40 N CA -0.384 52.657 53.050 -0.014 0.000 0.892 40 N CB 2.693 41.176 38.487 -0.007 0.000 1.193 40 N HN 0.394 nan 8.380 nan 0.000 0.487 41 V N 1.556 121.512 119.914 0.069 0.000 2.417 41 V HA 0.184 4.302 4.120 -0.004 0.000 0.291 41 V C 0.498 176.658 176.094 0.110 0.000 1.024 41 V CA -0.875 61.466 62.300 0.068 0.000 0.861 41 V CB 1.882 33.731 31.823 0.043 0.000 0.985 41 V HN 0.608 nan 8.190 nan 0.000 0.436 42 E N 6.172 126.422 120.200 0.083 0.000 2.414 42 E HA 0.129 4.476 4.350 -0.004 0.000 0.263 42 E C -2.316 174.345 176.600 0.102 0.000 1.000 42 E CA -1.342 55.103 56.400 0.075 0.000 0.914 42 E CB 0.868 30.600 29.700 0.053 0.000 0.948 42 E HN 0.410 nan 8.360 nan 0.000 0.444 43 P HA 0.002 nan 4.420 nan 0.000 0.266 43 P C 0.282 177.630 177.300 0.079 0.000 1.193 43 P CA 1.122 64.275 63.100 0.089 0.000 0.770 43 P CB 0.519 32.253 31.700 0.056 0.000 0.836 44 G N 0.951 109.805 108.800 0.089 0.000 2.179 44 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.260 44 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.260 44 G C 0.328 175.278 174.900 0.084 0.000 0.977 44 G CA 0.181 45.320 45.100 0.065 0.000 0.641 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 T N 1.005 115.635 114.554 0.128 0.000 2.829 45 T HA 0.384 4.731 4.350 -0.004 0.000 0.293 45 T C 0.380 175.159 174.700 0.131 0.000 0.970 45 T CA 1.008 63.188 62.100 0.133 0.000 1.168 45 T CB 1.061 70.047 68.868 0.197 0.000 0.911 45 T HN 0.519 nan 8.240 nan 0.000 0.535 46 K N 2.204 122.644 120.400 0.068 0.000 2.244 46 K HA 0.538 4.856 4.320 -0.004 0.000 0.260 46 K C 0.809 177.409 176.600 0.001 0.000 0.951 46 K CA 0.062 56.377 56.287 0.046 0.000 0.826 46 K CB 0.854 33.372 32.500 0.029 0.000 1.108 46 K HN 0.646 nan 8.250 nan 0.000 0.433 47 G N 2.424 111.199 108.800 -0.041 0.000 2.225 47 G HA2 -0.201 3.756 3.960 -0.004 0.000 0.264 47 G HA3 -0.201 3.756 3.960 -0.004 0.000 0.264 47 G C 0.357 175.177 174.900 -0.133 0.000 1.060 47 G CA -0.019 45.035 45.100 -0.076 0.000 0.833 47 G HN 0.901 nan 8.290 nan 0.000 0.498 48 G N -0.644 107.902 108.800 -0.424 0.000 2.503 48 G HA2 0.589 4.547 3.960 -0.004 0.000 0.257 48 G HA3 0.589 4.547 3.960 -0.004 0.000 0.257 48 G C -0.073 174.192 174.900 -1.059 0.000 1.214 48 G CA -0.302 44.347 45.100 -0.752 0.000 0.839 48 G HN 0.494 nan 8.290 nan 0.000 0.559 49 K N 0.534 120.682 120.400 -0.420 0.000 2.498 49 K HA 0.501 4.819 4.320 -0.004 0.000 0.254 49 K C -1.211 175.569 176.600 0.299 0.000 0.933 49 K CA -0.654 55.559 56.287 -0.124 0.000 0.806 49 K CB 2.840 35.272 32.500 -0.113 0.000 1.301 49 K HN 0.342 nan 8.250 nan 0.000 0.432 50 I N 2.066 122.834 120.570 0.330 0.000 2.509 50 I HA 0.560 4.728 4.170 -0.004 0.000 0.293 50 I C -1.195 175.203 176.117 0.468 0.000 1.020 50 I CA -0.605 60.873 61.300 0.297 0.000 1.088 50 I CB 1.256 39.296 38.000 0.066 0.000 1.267 50 I HN 0.732 nan 8.210 nan 0.000 0.430 51 W N 4.878 126.291 121.300 0.188 0.000 3.042 51 W HA 0.879 5.537 4.660 -0.003 0.000 0.342 51 W C -1.627 174.996 176.519 0.173 0.000 1.240 51 W CA -1.105 56.356 57.345 0.194 0.000 1.166 51 W CB 0.832 30.336 29.460 0.074 0.000 1.469 51 W HN 0.528 nan 8.180 nan 0.000 0.579 52 A N 1.985 124.833 122.820 0.045 0.000 2.303 52 A HA 0.897 5.215 4.320 -0.004 0.000 0.317 52 A C -0.620 176.973 177.584 0.015 0.000 1.149 52 A CA -1.060 50.753 52.037 -0.374 0.000 0.822 52 A CB 0.808 19.221 19.000 -0.980 0.000 1.131 52 A HN 0.696 nan 8.150 nan 0.000 0.493 53 R N 0.341 120.870 120.500 0.048 0.000 2.637 53 R HA 0.642 4.980 4.340 -0.004 0.000 0.291 53 R C -0.562 175.886 176.300 0.246 0.000 0.963 53 R CA -0.431 55.783 56.100 0.189 0.000 0.901 53 R CB 2.095 32.528 30.300 0.222 0.000 1.160 53 R HN 0.839 nan 8.270 nan 0.000 0.457 54 T N -1.773 112.882 114.554 0.169 0.000 2.912 54 T HA 0.275 4.623 4.350 -0.004 0.000 0.288 54 T C -0.517 174.225 174.700 0.069 0.000 1.030 54 T CA -0.921 61.291 62.100 0.188 0.000 1.020 54 T CB 1.309 70.214 68.868 0.061 0.000 1.056 54 T HN 0.628 nan 8.240 nan 0.000 0.480 55 D N -0.113 120.357 120.400 0.116 0.000 2.737 55 D HA -0.132 4.506 4.640 -0.004 0.000 0.238 55 D C -0.311 175.810 176.300 -0.299 0.000 1.157 55 D CA 0.268 54.244 54.000 -0.040 0.000 0.694 55 D CB -1.945 38.827 40.800 -0.047 0.000 1.021 55 D HN 0.736 nan 8.370 nan 0.000 0.420 56 c N 0.971 119.112 118.600 -0.765 0.000 2.364 56 c HA 0.636 5.203 4.570 -0.004 0.000 0.356 56 c C 0.337 173.859 174.090 -0.947 0.000 1.201 56 c CA -0.805 54.831 56.329 -1.156 0.000 2.227 56 c CB 0.821 42.160 42.510 -1.952 0.000 2.387 56 c HN 0.437 nan 8.230 nan 0.000 0.546 57 Y N 1.517 121.202 120.300 -1.025 0.000 2.373 57 Y HA 0.736 5.284 4.550 -0.004 0.000 0.336 57 Y C -1.535 173.812 175.900 -0.921 0.000 0.979 57 Y CA -1.216 56.464 58.100 -0.701 0.000 1.080 57 Y CB 0.641 38.873 38.460 -0.380 0.000 1.190 57 Y HN 0.623 nan 8.280 nan 0.000 0.446 58 F N 4.536 123.853 119.950 -1.056 0.000 2.565 58 F HA 0.347 4.872 4.527 -0.004 0.000 0.313 58 F C -0.144 175.081 175.800 -0.958 0.000 1.091 58 F CA -1.073 56.416 58.000 -0.851 0.000 0.915 58 F CB 1.421 40.172 39.000 -0.416 0.000 1.208 58 F HN 0.599 nan 8.300 nan 0.000 0.453 59 D N -0.102 120.043 120.400 -0.426 0.000 2.447 59 D HA 0.066 4.704 4.640 -0.004 0.000 0.265 59 D C 0.815 177.072 176.300 -0.070 0.000 1.250 59 D CA -0.322 53.566 54.000 -0.186 0.000 1.046 59 D CB 0.326 41.108 40.800 -0.030 0.000 1.095 59 D HN 0.544 nan 8.370 nan 0.000 0.555 60 D N -1.487 118.901 120.400 -0.021 0.000 2.350 60 D HA -0.159 4.479 4.640 -0.004 0.000 0.216 60 D C 1.306 177.591 176.300 -0.025 0.000 0.968 60 D CA 1.134 55.125 54.000 -0.014 0.000 0.894 60 D CB -0.569 40.233 40.800 0.003 0.000 0.909 60 D HN 0.302 nan 8.370 nan 0.000 0.520 61 S N -1.473 114.212 115.700 -0.025 0.000 2.556 61 S HA 0.383 4.850 4.470 -0.004 0.000 0.216 61 S C 1.694 176.262 174.600 -0.054 0.000 0.970 61 S CA 0.192 58.374 58.200 -0.030 0.000 0.912 61 S CB -0.087 63.105 63.200 -0.015 0.000 0.790 61 S HN 0.530 nan 8.310 nan 0.000 0.504 62 G N 0.463 109.221 108.800 -0.069 0.000 2.149 62 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.235 62 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.235 62 G C -0.080 174.780 174.900 -0.067 0.000 1.018 62 G CA 0.066 45.076 45.100 -0.151 0.000 0.728 62 G HN 0.635 nan 8.290 nan 0.000 0.508 63 S N -0.623 115.112 115.700 0.057 0.000 2.472 63 S HA 0.928 5.396 4.470 -0.004 0.000 0.303 63 S C 0.722 175.417 174.600 0.158 0.000 1.099 63 S CA 0.374 58.649 58.200 0.125 0.000 1.077 63 S CB 2.174 65.404 63.200 0.050 0.000 1.031 63 S HN 1.734 nan 8.310 nan 0.000 0.487 64 G N 1.368 110.256 108.800 0.147 0.000 2.539 64 G HA2 0.512 4.469 3.960 -0.004 0.000 0.138 64 G HA3 0.512 4.469 3.960 -0.004 0.000 0.138 64 G C -1.846 172.954 174.900 -0.166 0.000 1.148 64 G CA -0.353 44.675 45.100 -0.119 0.000 1.057 64 G HN 0.736 nan 8.290 nan 0.000 0.511 65 I N -0.656 119.664 120.570 -0.416 0.000 2.842 65 I HA 0.603 4.770 4.170 -0.004 0.000 0.297 65 I C -1.321 174.530 176.117 -0.443 0.000 1.380 65 I CA -0.711 60.418 61.300 -0.285 0.000 1.018 65 I CB 1.915 39.827 38.000 -0.148 0.000 1.311 65 I HN 0.717 nan 8.210 nan 0.000 0.439 66 c N 5.063 123.505 118.600 -0.264 0.000 2.614 66 c HA 0.444 5.012 4.570 -0.004 0.000 0.320 66 c C 1.276 175.296 174.090 -0.116 0.000 1.200 66 c CA -0.716 55.470 56.329 -0.239 0.000 1.700 66 c CB 2.018 44.447 42.510 -0.135 0.000 2.275 66 c HN 0.826 nan 8.230 nan 0.000 0.492 67 K N 0.322 120.662 120.400 -0.099 0.000 2.228 67 K HA 0.000 4.318 4.320 -0.004 0.000 0.202 67 K C 0.753 177.342 176.600 -0.017 0.000 1.051 67 K CA 1.106 57.360 56.287 -0.056 0.000 0.960 67 K CB 0.031 32.497 32.500 -0.056 0.000 0.743 67 K HN 0.899 nan 8.250 nan 0.000 0.458 68 T N -3.548 111.013 114.554 0.011 0.000 2.876 68 T HA 0.506 4.854 4.350 -0.004 0.000 0.289 68 T C 0.667 175.438 174.700 0.117 0.000 1.014 68 T CA -0.205 61.924 62.100 0.048 0.000 0.986 68 T CB 1.977 70.875 68.868 0.050 0.000 1.021 68 T HN 0.284 nan 8.240 nan 0.000 0.458 69 G N 1.905 110.786 108.800 0.134 0.000 2.148 69 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.254 69 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.254 69 G C -0.161 174.965 174.900 0.376 0.000 0.981 69 G CA 0.193 45.467 45.100 0.290 0.000 0.670 69 G HN 1.185 nan 8.290 nan 0.000 0.528 70 D N 0.220 120.736 120.400 0.194 0.000 2.493 70 D HA 0.336 4.974 4.640 -0.004 0.000 0.240 70 D C 1.298 177.724 176.300 0.211 0.000 1.142 70 D CA 0.803 54.908 54.000 0.174 0.000 0.872 70 D CB 0.157 40.998 40.800 0.069 0.000 1.173 70 D HN 0.745 nan 8.370 nan 0.000 0.467 71 c N 3.081 121.831 118.600 0.250 0.000 2.376 71 c HA 0.796 5.364 4.570 -0.004 0.000 0.341 71 c C 1.243 175.418 174.090 0.141 0.000 1.106 71 c CA -0.299 56.171 56.329 0.235 0.000 1.631 71 c CB -0.524 42.196 42.510 0.350 0.000 1.649 71 c HN 0.815 nan 8.230 nan 0.000 0.456 72 G N 1.403 110.261 108.800 0.097 0.000 2.225 72 G HA2 0.206 4.163 3.960 -0.004 0.000 0.267 72 G HA3 0.206 4.163 3.960 -0.004 0.000 0.267 72 G C 1.198 176.141 174.900 0.071 0.000 1.024 72 G CA 0.760 45.898 45.100 0.064 0.000 0.784 72 G HN 2.688 nan 8.290 nan 0.000 0.507 73 G N -1.954 106.904 108.800 0.097 0.000 2.155 73 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.257 73 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.257 73 G C 0.348 175.371 174.900 0.205 0.000 0.983 73 G CA 0.653 45.826 45.100 0.122 0.000 0.676 73 G HN 1.362 nan 8.290 nan 0.000 0.528 74 L N -0.265 121.053 121.223 0.158 0.000 2.322 74 L HA 0.524 4.862 4.340 -0.004 0.000 0.279 74 L C 1.732 178.513 176.870 -0.149 0.000 1.036 74 L CA -1.071 53.789 54.840 0.034 0.000 0.807 74 L CB 1.302 43.356 42.059 -0.008 0.000 1.226 74 L HN 0.096 nan 8.230 nan 0.000 0.433 75 L N 2.715 123.549 121.223 -0.649 0.000 2.027 75 L HA -0.024 4.314 4.340 -0.004 0.000 0.206 75 L C 1.137 177.751 176.870 -0.427 0.000 1.074 75 L CA 1.661 55.847 54.840 -1.089 0.000 0.745 75 L CB -0.211 41.149 42.059 -1.166 0.000 0.898 75 L HN 0.484 nan 8.230 nan 0.000 0.433 76 R N 0.054 120.394 120.500 -0.266 0.000 2.391 76 R HA 0.253 4.591 4.340 -0.004 0.000 0.310 76 R C -0.493 175.771 176.300 -0.060 0.000 1.174 76 R CA -0.574 55.448 56.100 -0.131 0.000 1.118 76 R CB -0.083 30.158 30.300 -0.098 0.000 1.134 76 R HN 0.237 nan 8.270 nan 0.000 0.524 77 c N 2.777 121.359 118.600 -0.030 0.000 2.634 77 c HA 0.043 4.611 4.570 -0.004 0.000 0.418 77 c C 1.390 175.507 174.090 0.046 0.000 1.373 77 c CA -0.056 56.299 56.329 0.044 0.000 1.756 77 c CB 0.064 42.629 42.510 0.092 0.000 2.589 77 c HN 0.748 nan 8.230 nan 0.000 0.602 78 K N 1.108 121.533 120.400 0.041 0.000 2.380 78 K HA 0.206 4.524 4.320 -0.004 0.000 0.198 78 K C 0.780 177.357 176.600 -0.038 0.000 1.070 78 K CA 0.409 56.696 56.287 0.000 0.000 1.040 78 K CB 0.227 32.718 32.500 -0.016 0.000 0.903 78 K HN 0.507 nan 8.250 nan 0.000 0.549 79 R N -0.485 120.021 120.500 0.010 0.000 2.912 79 R HA 0.382 4.720 4.340 -0.004 0.000 0.262 79 R C -0.557 175.786 176.300 0.072 0.000 1.057 79 R CA -0.888 55.160 56.100 -0.086 0.000 0.981 79 R CB 0.417 30.690 30.300 -0.045 0.000 1.201 79 R HN -0.132 nan 8.270 nan 0.000 0.484 80 F N -0.059 119.902 119.950 0.019 0.000 2.440 80 F HA 0.324 4.848 4.527 -0.004 0.000 0.323 80 F C 1.605 177.275 175.800 -0.216 0.000 1.192 80 F CA 0.058 57.926 58.000 -0.219 0.000 1.252 80 F CB 0.142 38.946 39.000 -0.327 0.000 1.214 80 F HN 0.505 nan 8.300 nan 0.000 0.578 81 G N 0.492 109.059 108.800 -0.389 0.000 2.451 81 G HA2 0.416 4.373 3.960 -0.004 0.000 0.303 81 G HA3 0.416 4.373 3.960 -0.004 0.000 0.303 81 G C -0.748 174.049 174.900 -0.171 0.000 1.166 81 G CA -0.967 44.048 45.100 -0.142 0.000 0.884 81 G HN 0.622 nan 8.290 nan 0.000 0.514 82 R N 1.570 122.052 120.500 -0.031 0.000 2.401 82 R HA 0.222 4.559 4.340 -0.004 0.000 0.299 82 R C -2.178 174.081 176.300 -0.070 0.000 1.064 82 R CA -0.995 55.080 56.100 -0.043 0.000 1.000 82 R CB 0.399 30.699 30.300 -0.000 0.000 0.973 82 R HN 0.212 nan 8.270 nan 0.000 0.438 83 P HA 0.029 nan 4.420 nan 0.000 0.269 83 P C -2.521 174.758 177.300 -0.035 0.000 1.217 83 P CA -0.869 62.183 63.100 -0.080 0.000 0.783 83 P CB 0.239 31.888 31.700 -0.085 0.000 0.898 84 P HA 0.170 nan 4.420 nan 0.000 0.285 84 P C -1.029 176.270 177.300 -0.001 0.000 1.259 84 P CA -0.060 63.047 63.100 0.013 0.000 0.794 84 P CB 0.537 32.289 31.700 0.088 0.000 0.940 85 T N -1.447 113.081 114.554 -0.044 0.000 3.031 85 T HA 0.310 4.658 4.350 -0.004 0.000 0.305 85 T C -0.189 174.481 174.700 -0.050 0.000 0.985 85 T CA -0.626 61.439 62.100 -0.059 0.000 1.008 85 T CB -0.011 68.718 68.868 -0.232 0.000 1.005 85 T HN 0.189 nan 8.240 nan 0.000 0.444 86 T N 4.676 119.200 114.554 -0.049 0.000 2.888 86 T HA 0.390 4.737 4.350 -0.004 0.000 0.301 86 T C 0.097 174.841 174.700 0.073 0.000 1.001 86 T CA -0.317 61.775 62.100 -0.013 0.000 1.147 86 T CB 0.034 68.802 68.868 -0.165 0.000 0.931 86 T HN 0.538 nan 8.240 nan 0.000 0.541 87 L N 2.456 123.718 121.223 0.064 0.000 2.333 87 L HA 0.620 4.958 4.340 -0.004 0.000 0.280 87 L C 0.308 177.237 176.870 0.098 0.000 1.004 87 L CA -1.185 53.686 54.840 0.052 0.000 0.820 87 L CB 1.480 43.480 42.059 -0.098 0.000 1.247 87 L HN 0.691 nan 8.230 nan 0.000 0.416 88 A N 3.781 126.652 122.820 0.085 0.000 2.269 88 A HA 0.560 4.878 4.320 -0.004 0.000 0.302 88 A C -0.302 177.327 177.584 0.075 0.000 1.266 88 A CA -0.341 51.690 52.037 -0.011 0.000 0.894 88 A CB 0.196 18.907 19.000 -0.481 0.000 1.147 88 A HN 0.760 nan 8.150 nan 0.000 0.537 89 E N 1.323 121.678 120.200 0.259 0.000 2.238 89 E HA 0.678 5.026 4.350 -0.004 0.000 0.267 89 E C -1.393 175.423 176.600 0.360 0.000 0.887 89 E CA -0.442 56.010 56.400 0.086 0.000 0.769 89 E CB 2.130 31.811 29.700 -0.032 0.000 1.187 89 E HN 0.640 nan 8.360 nan 0.000 0.416 90 F N -1.644 118.407 119.950 0.169 0.000 2.641 90 F HA 0.624 5.149 4.527 -0.002 0.000 0.308 90 F C -0.909 174.982 175.800 0.153 0.000 1.105 90 F CA -0.941 57.180 58.000 0.201 0.000 0.964 90 F CB 1.535 40.703 39.000 0.279 0.000 1.294 90 F HN 0.116 nan 8.300 nan 0.000 0.442 91 S N 2.965 118.872 115.700 0.346 0.000 2.594 91 S HA 0.770 5.238 4.470 -0.004 0.000 0.296 91 S C -0.950 173.857 174.600 0.345 0.000 1.124 91 S CA -0.702 57.666 58.200 0.280 0.000 1.011 91 S CB 1.381 64.694 63.200 0.189 0.000 1.016 91 S HN 0.625 nan 8.310 nan 0.000 0.485 92 L N 2.670 124.076 121.223 0.305 0.000 2.325 92 L HA 0.548 4.885 4.340 -0.004 0.000 0.278 92 L C -0.027 176.948 176.870 0.174 0.000 1.023 92 L CA -1.008 53.990 54.840 0.264 0.000 0.811 92 L CB 0.819 43.055 42.059 0.295 0.000 1.249 92 L HN 0.762 nan 8.230 nan 0.000 0.431 93 N N 1.255 120.036 118.700 0.135 0.000 2.714 93 N HA -0.174 4.564 4.740 -0.004 0.000 0.253 93 N C -0.902 174.638 175.510 0.049 0.000 1.024 93 N CA 0.307 53.404 53.050 0.078 0.000 0.726 93 N CB -0.851 37.668 38.487 0.053 0.000 0.908 93 N HN 0.512 nan 8.380 nan 0.000 0.542 94 Q N 0.807 120.686 119.800 0.132 0.000 2.430 94 Q HA 0.191 4.529 4.340 -0.004 0.000 0.245 94 Q C -0.194 175.932 176.000 0.211 0.000 1.021 94 Q CA -0.435 55.434 55.803 0.109 0.000 0.867 94 Q CB 0.133 29.051 28.738 0.300 0.000 1.210 94 Q HN 0.440 nan 8.270 nan 0.000 0.487 95 Y N 0.923 121.297 120.300 0.123 0.000 3.225 95 Y HA -0.306 4.242 4.550 -0.004 0.000 0.211 95 Y C 1.321 177.277 175.900 0.093 0.000 1.223 95 Y CA 1.166 59.325 58.100 0.099 0.000 1.284 95 Y CB -1.996 36.522 38.460 0.096 0.000 1.367 95 Y HN 0.932 nan 8.280 nan 0.000 0.566 96 G N -1.838 107.047 108.800 0.142 0.000 2.175 96 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.244 96 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.244 96 G C 0.188 175.123 174.900 0.058 0.000 0.982 96 G CA 0.185 45.340 45.100 0.092 0.000 0.641 96 G HN 0.282 nan 8.290 nan 0.000 0.527 97 K N 0.339 120.782 120.400 0.072 0.000 2.443 97 K HA 0.632 4.949 4.320 -0.004 0.000 0.251 97 K C -1.302 175.236 176.600 -0.104 0.000 0.972 97 K CA -0.811 55.431 56.287 -0.076 0.000 0.833 97 K CB 1.711 34.083 32.500 -0.213 0.000 1.317 97 K HN 0.073 nan 8.250 nan 0.000 0.441 98 D N 0.490 120.764 120.400 -0.211 0.000 2.228 98 D HA 0.406 5.043 4.640 -0.004 0.000 0.247 98 D C -0.839 175.242 176.300 -0.366 0.000 0.995 98 D CA -0.054 53.899 54.000 -0.078 0.000 0.903 98 D CB 0.793 41.663 40.800 0.116 0.000 1.205 98 D HN 0.228 nan 8.370 nan 0.000 0.459 99 Y N 0.494 120.877 120.300 0.138 0.000 2.373 99 Y HA 0.437 4.985 4.550 -0.003 0.000 0.336 99 Y C 0.081 176.051 175.900 0.116 0.000 0.979 99 Y CA -1.017 57.149 58.100 0.111 0.000 1.080 99 Y CB 1.353 39.879 38.460 0.110 0.000 1.190 99 Y HN 0.213 nan 8.280 nan 0.000 0.446 100 I N 0.294 120.962 120.570 0.162 0.000 2.785 100 I HA 0.952 5.120 4.170 -0.004 0.000 0.302 100 I C -1.460 174.755 176.117 0.163 0.000 1.069 100 I CA -0.796 60.557 61.300 0.089 0.000 1.045 100 I CB 2.621 40.345 38.000 -0.459 0.000 1.236 100 I HN 0.640 nan 8.210 nan 0.000 0.429 101 D N 3.604 124.187 120.400 0.305 0.000 2.639 101 D HA 0.577 5.214 4.640 -0.004 0.000 0.271 101 D C -1.335 175.221 176.300 0.428 0.000 1.254 101 D CA -0.636 53.569 54.000 0.341 0.000 0.810 101 D CB 1.683 42.754 40.800 0.452 0.000 1.351 101 D HN 0.612 nan 8.370 nan 0.000 0.427 102 I N 0.399 121.192 120.570 0.371 0.000 2.493 102 I HA 0.548 4.715 4.170 -0.004 0.000 0.298 102 I C -0.546 175.761 176.117 0.316 0.000 0.998 102 I CA -0.811 60.684 61.300 0.325 0.000 1.137 102 I CB 1.936 40.114 38.000 0.296 0.000 1.310 102 I HN 0.410 nan 8.210 nan 0.000 0.445 103 S N 3.556 119.385 115.700 0.216 0.000 2.521 103 S HA 0.428 4.896 4.470 -0.004 0.000 0.295 103 S C -0.188 174.474 174.600 0.103 0.000 1.098 103 S CA -0.656 57.646 58.200 0.171 0.000 0.999 103 S CB 1.066 64.270 63.200 0.006 0.000 1.034 103 S HN 0.689 nan 8.310 nan 0.000 0.483 104 N N 3.548 122.295 118.700 0.080 0.000 2.214 104 N HA 0.307 5.044 4.740 -0.004 0.000 0.214 104 N C 1.041 176.397 175.510 -0.257 0.000 1.132 104 N CA 0.027 53.040 53.050 -0.062 0.000 0.856 104 N CB 0.170 38.614 38.487 -0.071 0.000 1.020 104 N HN 0.580 nan 8.380 nan 0.000 0.509 105 I N 0.602 121.092 120.570 -0.132 0.000 2.454 105 I HA -0.186 3.982 4.170 -0.004 0.000 0.254 105 I C 1.289 177.307 176.117 -0.165 0.000 1.156 105 I CA 1.132 62.352 61.300 -0.133 0.000 1.433 105 I CB 0.125 38.069 38.000 -0.094 0.000 1.082 105 I HN 0.053 nan 8.210 nan 0.000 0.432 106 K N 1.378 121.674 120.400 -0.174 0.000 2.576 106 K HA 0.347 4.665 4.320 -0.004 0.000 0.209 106 K C 0.450 176.974 176.600 -0.127 0.000 1.049 106 K CA 0.311 56.501 56.287 -0.162 0.000 1.140 106 K CB 0.344 32.719 32.500 -0.209 0.000 0.871 106 K HN 0.348 nan 8.250 nan 0.000 0.479 107 G N 1.518 110.220 108.800 -0.163 0.000 2.725 107 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.220 107 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.220 107 G C -1.182 173.820 174.900 0.171 0.000 1.357 107 G CA -0.707 44.378 45.100 -0.024 0.000 0.866 107 G HN 0.214 nan 8.290 nan 0.000 0.548 108 F N 1.646 121.713 119.950 0.195 0.000 2.561 108 F HA 0.649 5.174 4.527 -0.004 0.000 0.313 108 F C 0.697 176.610 175.800 0.190 0.000 1.126 108 F CA -0.197 57.942 58.000 0.231 0.000 0.918 108 F CB 1.751 40.980 39.000 0.382 0.000 1.199 108 F HN 0.690 nan 8.300 nan 0.000 0.444 109 N N 3.081 121.636 118.700 -0.242 0.000 2.529 109 N HA 0.182 4.920 4.740 -0.004 0.000 0.231 109 N C -1.133 174.236 175.510 -0.235 0.000 1.072 109 N CA 0.370 53.364 53.050 -0.093 0.000 0.854 109 N CB 0.887 39.366 38.487 -0.013 0.000 1.465 109 N HN 0.235 nan 8.380 nan 0.000 0.452 110 V N 2.777 122.370 119.914 -0.535 0.000 2.709 110 V HA 0.513 4.631 4.120 -0.004 0.000 0.308 110 V C -2.546 173.332 176.094 -0.360 0.000 1.062 110 V CA -1.710 60.457 62.300 -0.220 0.000 0.901 110 V CB 2.717 34.518 31.823 -0.037 0.000 1.003 110 V HN 0.085 nan 8.190 nan 0.000 0.425 111 P HA 0.350 nan 4.420 nan 0.000 0.272 111 P C -1.026 176.433 177.300 0.264 0.000 1.223 111 P CA -0.233 63.059 63.100 0.320 0.000 0.784 111 P CB 0.833 32.785 31.700 0.420 0.000 0.923 112 M N -0.369 119.387 119.600 0.261 0.000 2.465 112 M HA 0.534 5.012 4.480 -0.004 0.000 0.284 112 M C -1.537 174.868 176.300 0.176 0.000 1.212 112 M CA -0.749 54.675 55.300 0.207 0.000 0.910 112 M CB 2.953 35.680 32.600 0.212 0.000 1.725 112 M HN 0.070 nan 8.290 nan 0.000 0.477 113 D N 2.127 122.598 120.400 0.119 0.000 2.362 113 D HA 0.497 5.135 4.640 -0.004 0.000 0.247 113 D C -2.043 174.375 176.300 0.197 0.000 1.050 113 D CA -0.194 53.891 54.000 0.142 0.000 0.839 113 D CB 2.154 43.013 40.800 0.097 0.000 1.283 113 D HN 0.611 nan 8.370 nan 0.000 0.477 114 F N 2.887 122.865 119.950 0.046 0.000 2.513 114 F HA 0.411 4.936 4.527 -0.004 0.000 0.358 114 F C -1.388 174.453 175.800 0.068 0.000 1.118 114 F CA -1.004 57.026 58.000 0.051 0.000 1.037 114 F CB 0.970 40.020 39.000 0.082 0.000 1.276 114 F HN 0.084 nan 8.300 nan 0.000 0.446 115 S N 6.942 122.776 115.700 0.223 0.000 2.570 115 S HA 0.639 5.107 4.470 -0.004 0.000 0.286 115 S C -2.834 171.809 174.600 0.071 0.000 1.099 115 S CA -1.321 56.909 58.200 0.050 0.000 0.913 115 S CB 2.807 66.028 63.200 0.037 0.000 1.085 115 S HN 0.405 nan 8.310 nan 0.000 0.480 116 P HA 0.172 nan 4.420 nan 0.000 0.275 116 P C 0.297 177.471 177.300 -0.211 0.000 1.228 116 P CA -0.193 62.766 63.100 -0.236 0.000 0.786 116 P CB 0.464 32.006 31.700 -0.264 0.000 0.927 117 T N -2.690 111.686 114.554 -0.297 0.000 3.054 117 T HA 0.145 4.493 4.350 -0.004 0.000 0.255 117 T C 0.722 175.298 174.700 -0.207 0.000 1.035 117 T CA 0.040 62.018 62.100 -0.203 0.000 0.941 117 T CB -0.611 68.147 68.868 -0.184 0.000 1.026 117 T HN 0.551 nan 8.240 nan 0.000 0.533 118 T N -0.586 113.808 114.554 -0.266 0.000 2.910 118 T HA 0.655 5.003 4.350 -0.004 0.000 0.287 118 T C -0.198 174.390 174.700 -0.186 0.000 1.050 118 T CA -1.236 60.732 62.100 -0.219 0.000 1.011 118 T CB 1.833 70.547 68.868 -0.257 0.000 1.195 118 T HN 0.153 nan 8.240 nan 0.000 0.540 119 R N -0.516 119.898 120.500 -0.143 0.000 2.637 119 R HA 0.520 4.858 4.340 -0.004 0.000 0.269 119 R C 1.239 177.472 176.300 -0.112 0.000 1.089 119 R CA 0.425 56.459 56.100 -0.111 0.000 1.177 119 R CB 0.251 30.500 30.300 -0.085 0.000 1.091 119 R HN 1.178 nan 8.270 nan 0.000 0.540 120 G N -0.555 108.192 108.800 -0.088 0.000 2.184 120 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.206 120 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.206 120 G C -0.149 174.708 174.900 -0.072 0.000 0.995 120 G CA -0.265 44.789 45.100 -0.076 0.000 0.651 120 G HN 0.873 nan 8.290 nan 0.000 0.511 121 c N -1.175 117.379 118.600 -0.076 0.000 3.275 121 c HA 0.877 5.445 4.570 -0.004 0.000 0.340 121 c C 0.025 174.079 174.090 -0.060 0.000 1.366 121 c CA -0.682 55.609 56.329 -0.064 0.000 1.227 121 c CB 1.036 43.505 42.510 -0.068 0.000 1.512 121 c HN 1.163 nan 8.230 nan 0.000 0.461 122 R N 1.537 122.010 120.500 -0.046 0.000 2.607 122 R HA 0.793 5.131 4.340 -0.004 0.000 0.261 122 R C 0.256 176.528 176.300 -0.047 0.000 1.051 122 R CA 0.207 56.283 56.100 -0.039 0.000 1.110 122 R CB 0.656 30.942 30.300 -0.024 0.000 1.158 122 R HN 1.265 nan 8.270 nan 0.000 0.543 123 G N -0.104 108.675 108.800 -0.034 0.000 2.522 123 G HA2 0.490 4.448 3.960 -0.004 0.000 0.304 123 G HA3 0.490 4.448 3.960 -0.004 0.000 0.304 123 G C -0.557 174.340 174.900 -0.005 0.000 1.210 123 G CA -0.593 44.486 45.100 -0.035 0.000 0.960 123 G HN 0.621 nan 8.290 nan 0.000 0.497 124 V N -2.391 117.537 119.914 0.024 0.000 3.001 124 V HA 0.925 5.043 4.120 -0.004 0.000 0.314 124 V C -0.463 175.710 176.094 0.131 0.000 1.099 124 V CA -1.332 61.014 62.300 0.075 0.000 0.989 124 V CB 1.943 33.821 31.823 0.093 0.000 1.040 124 V HN 0.957 nan 8.190 nan 0.000 0.434 125 R N 1.419 121.996 120.500 0.128 0.000 2.584 125 R HA 0.719 5.056 4.340 -0.004 0.000 0.276 125 R C -1.959 174.437 176.300 0.161 0.000 1.046 125 R CA -0.352 55.836 56.100 0.147 0.000 0.906 125 R CB 1.974 32.341 30.300 0.112 0.000 1.215 125 R HN 1.078 nan 8.270 nan 0.000 0.449 126 c N 4.047 122.774 118.600 0.212 0.000 2.534 126 c HA 0.746 5.314 4.570 -0.004 0.000 0.309 126 c C 0.263 174.542 174.090 0.315 0.000 1.072 126 c CA 0.034 56.512 56.329 0.249 0.000 1.441 126 c CB 0.240 42.946 42.510 0.326 0.000 1.906 126 c HN 0.875 nan 8.230 nan 0.000 0.429 127 A N 3.729 126.681 122.820 0.219 0.000 2.545 127 A HA 0.719 5.037 4.320 -0.004 0.000 0.263 127 A C 0.992 178.675 177.584 0.166 0.000 1.202 127 A CA 0.608 52.781 52.037 0.228 0.000 0.959 127 A CB -0.141 18.958 19.000 0.166 0.000 1.124 127 A HN 1.288 nan 8.150 nan 0.000 0.543 128 A N 0.055 122.922 122.820 0.079 0.000 2.386 128 A HA 0.403 4.720 4.320 -0.004 0.000 0.246 128 A C 0.133 177.689 177.584 -0.048 0.000 1.089 128 A CA 0.087 52.117 52.037 -0.011 0.000 0.790 128 A CB 0.056 19.000 19.000 -0.092 0.000 1.042 128 A HN 0.175 nan 8.150 nan 0.000 0.497 129 D N 1.108 121.487 120.400 -0.035 0.000 2.688 129 D HA 0.200 4.837 4.640 -0.004 0.000 0.228 129 D C 0.934 177.175 176.300 -0.098 0.000 1.116 129 D CA 0.069 54.066 54.000 -0.005 0.000 1.023 129 D CB -0.657 40.169 40.800 0.044 0.000 1.100 129 D HN 0.421 nan 8.370 nan 0.000 0.487 130 I N 0.613 120.958 120.570 -0.374 0.000 2.286 130 I HA -0.246 3.921 4.170 -0.004 0.000 0.248 130 I C 2.104 178.192 176.117 -0.049 0.000 1.115 130 I CA 0.475 61.531 61.300 -0.407 0.000 1.392 130 I CB 0.196 37.544 38.000 -1.085 0.000 1.065 130 I HN 0.192 nan 8.210 nan 0.000 0.418 131 V N 0.826 120.776 119.914 0.059 0.000 2.307 131 V HA -0.197 3.921 4.120 -0.004 0.000 0.245 131 V C 2.597 178.743 176.094 0.086 0.000 1.045 131 V CA 2.130 64.526 62.300 0.160 0.000 1.024 131 V CB -1.394 30.573 31.823 0.239 0.000 0.651 131 V HN 0.555 nan 8.190 nan 0.000 0.449 132 G N -0.849 107.997 108.800 0.077 0.000 2.422 132 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 132 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 132 G C 1.404 176.326 174.900 0.036 0.000 1.146 132 G CA 0.504 45.635 45.100 0.053 0.000 0.769 132 G HN 0.501 nan 8.290 nan 0.000 0.547 133 Q N -0.646 119.192 119.800 0.063 0.000 2.319 133 Q HA 0.106 4.444 4.340 -0.004 0.000 0.202 133 Q C 0.930 176.909 176.000 -0.035 0.000 0.896 133 Q CA -0.364 55.489 55.803 0.082 0.000 0.942 133 Q CB -0.256 28.594 28.738 0.186 0.000 1.083 133 Q HN 0.383 nan 8.270 nan 0.000 0.510 134 c N 3.884 122.427 118.600 -0.094 0.000 2.538 134 c HA 0.069 4.637 4.570 -0.004 0.000 0.408 134 c C -1.897 171.908 174.090 -0.475 0.000 1.421 134 c CA -1.100 54.987 56.329 -0.403 0.000 1.642 134 c CB -0.167 42.257 42.510 -0.143 0.000 2.553 134 c HN 0.191 nan 8.230 nan 0.000 0.604 135 P HA 0.116 nan 4.420 nan 0.000 0.266 135 P C 0.342 177.534 177.300 -0.180 0.000 1.195 135 P CA 0.651 63.532 63.100 -0.366 0.000 0.768 135 P CB 0.474 32.002 31.700 -0.286 0.000 0.838 136 A N 4.490 127.254 122.820 -0.094 0.000 1.927 136 A HA -0.273 4.044 4.320 -0.004 0.000 0.220 136 A C 1.774 179.335 177.584 -0.037 0.000 1.185 136 A CA 1.783 53.789 52.037 -0.052 0.000 0.639 136 A CB -0.982 18.005 19.000 -0.021 0.000 0.820 136 A HN 0.557 nan 8.150 nan 0.000 0.451 137 K N -0.744 119.661 120.400 0.009 0.000 2.365 137 K HA 0.126 4.444 4.320 -0.004 0.000 0.199 137 K C 1.273 177.801 176.600 -0.119 0.000 1.045 137 K CA 0.711 57.010 56.287 0.020 0.000 0.962 137 K CB -0.147 32.486 32.500 0.222 0.000 0.759 137 K HN 0.500 nan 8.250 nan 0.000 0.469 138 L N 0.469 121.603 121.223 -0.147 0.000 2.554 138 L HA 0.078 4.415 4.340 -0.004 0.000 0.225 138 L C 0.126 176.936 176.870 -0.101 0.000 1.104 138 L CA -0.028 54.706 54.840 -0.178 0.000 0.866 138 L CB 0.090 42.047 42.059 -0.169 0.000 1.047 138 L HN -0.029 nan 8.230 nan 0.000 0.468 139 K N 1.876 122.223 120.400 -0.088 0.000 2.451 139 K HA 0.229 4.547 4.320 -0.004 0.000 0.280 139 K C 0.233 176.806 176.600 -0.045 0.000 1.020 139 K CA -0.241 56.017 56.287 -0.049 0.000 1.008 139 K CB 0.820 33.291 32.500 -0.047 0.000 0.917 139 K HN 0.046 nan 8.250 nan 0.000 0.478 140 A N 5.569 128.379 122.820 -0.017 0.000 2.269 140 A HA 0.274 4.591 4.320 -0.004 0.000 0.302 140 A C -1.770 175.800 177.584 -0.023 0.000 1.266 140 A CA -1.530 50.492 52.037 -0.025 0.000 0.894 140 A CB 0.418 19.415 19.000 -0.005 0.000 1.147 140 A HN 0.518 nan 8.150 nan 0.000 0.537 141 P HA -0.110 nan 4.420 nan 0.000 0.219 141 P C 1.500 178.783 177.300 -0.028 0.000 1.146 141 P CA 1.713 64.794 63.100 -0.031 0.000 0.808 141 P CB 0.297 31.976 31.700 -0.036 0.000 0.779 142 G N -1.524 107.259 108.800 -0.028 0.000 2.744 142 G HA2 0.350 4.308 3.960 -0.004 0.000 0.211 142 G HA3 0.350 4.308 3.960 -0.004 0.000 0.211 142 G C 0.532 175.419 174.900 -0.022 0.000 1.143 142 G CA 0.433 45.516 45.100 -0.029 0.000 0.788 142 G HN 0.584 nan 8.290 nan 0.000 0.534 143 G N -2.076 106.718 108.800 -0.011 0.000 2.697 143 G HA2 0.542 4.500 3.960 -0.004 0.000 0.684 143 G HA3 0.542 4.500 3.960 -0.004 0.000 0.684 143 G C 0.201 175.120 174.900 0.033 0.000 1.274 143 G CA -0.042 45.059 45.100 0.001 0.000 0.806 143 G HN 2.039 nan 8.290 nan 0.000 0.644 144 G N -1.197 107.645 108.800 0.069 0.000 2.685 144 G HA2 0.304 4.262 3.960 -0.004 0.000 0.387 144 G HA3 0.304 4.262 3.960 -0.004 0.000 0.387 144 G C 0.163 175.158 174.900 0.159 0.000 1.324 144 G CA 0.458 45.643 45.100 0.142 0.000 0.878 144 G HN 2.476 nan 8.290 nan 0.000 0.527 145 c N 1.646 120.401 118.600 0.259 0.000 2.316 145 c HA 0.645 5.212 4.570 -0.004 0.000 0.324 145 c C 0.295 174.574 174.090 0.316 0.000 1.226 145 c CA -1.312 55.173 56.329 0.260 0.000 1.450 145 c CB -0.729 41.978 42.510 0.328 0.000 2.123 145 c HN 0.699 nan 8.230 nan 0.000 0.454 146 N N 3.806 122.604 118.700 0.163 0.000 2.479 146 N HA 0.135 4.872 4.740 -0.004 0.000 0.257 146 N C -0.040 175.572 175.510 0.169 0.000 1.232 146 N CA 0.353 53.460 53.050 0.094 0.000 0.920 146 N CB 0.890 39.350 38.487 -0.045 0.000 1.105 146 N HN 0.783 nan 8.380 nan 0.000 0.444 147 D N -0.417 119.996 120.400 0.021 0.000 2.360 147 D HA 0.084 4.722 4.640 -0.004 0.000 0.242 147 D C 0.538 176.780 176.300 -0.096 0.000 1.184 147 D CA -0.484 53.478 54.000 -0.063 0.000 0.930 147 D CB 0.868 41.566 40.800 -0.170 0.000 1.161 147 D HN 0.409 nan 8.370 nan 0.000 0.447 148 A N 1.174 123.910 122.820 -0.140 0.000 2.015 148 A HA -0.120 4.198 4.320 -0.004 0.000 0.219 148 A C 2.361 179.870 177.584 -0.125 0.000 1.163 148 A CA 1.157 52.981 52.037 -0.355 0.000 0.646 148 A CB -0.973 17.510 19.000 -0.862 0.000 0.806 148 A HN 0.776 nan 8.150 nan 0.000 0.448 149 c N -0.967 117.647 118.600 0.024 0.000 2.432 149 c HA -0.099 4.468 4.570 -0.004 0.000 0.277 149 c C 2.863 176.982 174.090 0.048 0.000 1.249 149 c CA 2.069 58.482 56.329 0.140 0.000 1.725 149 c CB -1.444 41.137 42.510 0.119 0.000 2.028 149 c HN 0.580 nan 8.230 nan 0.000 0.477 150 T N 0.679 115.214 114.554 -0.032 0.000 2.665 150 T HA -0.172 4.175 4.350 -0.004 0.000 0.268 150 T C 1.747 176.367 174.700 -0.134 0.000 1.035 150 T CA 2.169 64.226 62.100 -0.072 0.000 1.151 150 T CB -0.335 68.481 68.868 -0.087 0.000 0.862 150 T HN 0.484 nan 8.240 nan 0.000 0.438 151 V N -0.183 119.583 119.914 -0.247 0.000 2.379 151 V HA 0.001 4.119 4.120 -0.004 0.000 0.245 151 V C 1.825 177.587 176.094 -0.555 0.000 1.044 151 V CA 1.550 63.538 62.300 -0.520 0.000 1.036 151 V CB -0.487 30.801 31.823 -0.893 0.000 0.664 151 V HN 0.419 nan 8.190 nan 0.000 0.453 152 F N -1.506 118.448 119.950 0.007 0.000 2.727 152 F HA 0.311 4.836 4.527 -0.004 0.000 0.302 152 F C 1.100 176.983 175.800 0.138 0.000 1.107 152 F CA -0.424 57.645 58.000 0.114 0.000 1.277 152 F CB 0.069 39.230 39.000 0.268 0.000 1.079 152 F HN -0.024 nan 8.300 nan 0.000 0.594 153 Q N 1.581 121.542 119.800 0.268 0.000 2.451 153 Q HA -0.178 4.160 4.340 -0.004 0.000 0.305 153 Q C 0.137 176.243 176.000 0.176 0.000 1.345 153 Q CA 1.155 57.063 55.803 0.175 0.000 0.854 153 Q CB -2.436 26.361 28.738 0.099 0.000 1.162 153 Q HN 0.521 nan 8.270 nan 0.000 0.440 154 T N -5.079 109.609 114.554 0.222 0.000 2.945 154 T HA 0.506 4.853 4.350 -0.004 0.000 0.286 154 T C 1.077 175.808 174.700 0.051 0.000 1.025 154 T CA -0.038 62.115 62.100 0.089 0.000 1.039 154 T CB 2.116 70.962 68.868 -0.037 0.000 1.068 154 T HN 0.058 nan 8.240 nan 0.000 0.497 155 S N -0.043 115.660 115.700 0.005 0.000 2.383 155 S HA -0.164 4.303 4.470 -0.004 0.000 0.229 155 S C 1.831 176.426 174.600 -0.008 0.000 1.030 155 S CA 1.852 60.055 58.200 0.006 0.000 1.002 155 S CB -0.650 62.546 63.200 -0.006 0.000 0.829 155 S HN 0.862 nan 8.310 nan 0.000 0.467 156 E N -0.157 119.983 120.200 -0.099 0.000 2.072 156 E HA -0.087 4.261 4.350 -0.004 0.000 0.191 156 E C 1.569 178.145 176.600 -0.041 0.000 0.985 156 E CA 1.531 57.846 56.400 -0.140 0.000 0.801 156 E CB -0.390 29.123 29.700 -0.312 0.000 0.750 156 E HN 0.695 nan 8.360 nan 0.000 0.452 157 Y N -0.955 119.402 120.300 0.094 0.000 2.337 157 Y HA -0.025 4.523 4.550 -0.004 0.000 0.293 157 Y C 2.336 178.305 175.900 0.116 0.000 1.123 157 Y CA 0.519 58.695 58.100 0.126 0.000 1.201 157 Y CB -0.438 38.123 38.460 0.167 0.000 1.011 157 Y HN 0.190 nan 8.280 nan 0.000 0.545 158 c N -2.453 116.285 118.600 0.230 0.000 2.696 158 c HA 0.193 4.761 4.570 -0.004 0.000 0.264 158 c C 1.562 175.718 174.090 0.110 0.000 1.288 158 c CA -0.475 55.942 56.329 0.148 0.000 1.717 158 c CB -1.433 41.144 42.510 0.111 0.000 1.893 158 c HN 0.704 nan 8.230 nan 0.000 0.577 159 c N 2.071 120.741 118.600 0.117 0.000 4.235 159 c HA -0.211 4.356 4.570 -0.004 0.000 0.301 159 c C 1.792 175.918 174.090 0.060 0.000 1.409 159 c CA 1.020 57.408 56.329 0.098 0.000 2.024 159 c CB -2.768 39.819 42.510 0.127 0.000 1.286 159 c HN 0.778 nan 8.230 nan 0.000 0.746 160 T N 0.221 114.804 114.554 0.048 0.000 2.759 160 T HA -0.213 4.135 4.350 -0.004 0.000 0.269 160 T C 1.645 176.359 174.700 0.024 0.000 1.042 160 T CA 2.456 64.575 62.100 0.033 0.000 1.140 160 T CB -0.228 68.657 68.868 0.029 0.000 0.864 160 T HN 0.989 nan 8.240 nan 0.000 0.455 161 T N -1.569 113.000 114.554 0.025 0.000 3.081 161 T HA 0.423 4.770 4.350 -0.004 0.000 0.250 161 T C 1.781 176.494 174.700 0.022 0.000 1.100 161 T CA 0.709 62.820 62.100 0.019 0.000 1.038 161 T CB -0.015 68.862 68.868 0.015 0.000 0.962 161 T HN 0.541 nan 8.240 nan 0.000 0.516 162 G N 1.645 110.463 108.800 0.031 0.000 2.159 162 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.256 162 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.256 162 G C -0.017 174.909 174.900 0.044 0.000 0.977 162 G CA 0.341 45.461 45.100 0.033 0.000 0.652 162 G HN 0.855 nan 8.290 nan 0.000 0.531 163 K N 0.332 120.759 120.400 0.046 0.000 2.527 163 K HA 0.583 4.901 4.320 -0.004 0.000 0.240 163 K C 0.099 176.734 176.600 0.059 0.000 0.989 163 K CA -0.200 56.117 56.287 0.049 0.000 0.985 163 K CB 0.350 32.868 32.500 0.029 0.000 1.221 163 K HN 0.754 nan 8.250 nan 0.000 0.458 164 c N 0.138 118.799 118.600 0.101 0.000 3.171 164 c HA 0.945 5.513 4.570 -0.004 0.000 0.308 164 c C 0.291 174.471 174.090 0.149 0.000 1.334 164 c CA -0.691 55.703 56.329 0.108 0.000 1.473 164 c CB 0.920 43.522 42.510 0.153 0.000 1.866 164 c HN 0.809 nan 8.230 nan 0.000 0.465 165 G N 0.299 109.124 108.800 0.041 0.000 2.735 165 G HA2 0.870 4.828 3.960 -0.004 0.000 0.301 165 G HA3 0.870 4.828 3.960 -0.004 0.000 0.301 165 G C -3.039 171.607 174.900 -0.422 0.000 1.279 165 G CA -1.387 43.690 45.100 -0.040 0.000 1.019 165 G HN 0.777 nan 8.290 nan 0.000 0.497 166 P HA 0.266 nan 4.420 nan 0.000 0.272 166 P C -0.053 177.075 177.300 -0.287 0.000 1.230 166 P CA 0.097 62.762 63.100 -0.724 0.000 0.788 166 P CB 1.108 32.611 31.700 -0.328 0.000 0.949 167 T N -3.654 110.808 114.554 -0.152 0.000 2.864 167 T HA 0.268 4.615 4.350 -0.004 0.000 0.289 167 T C 1.002 175.707 174.700 0.009 0.000 1.082 167 T CA -0.662 61.442 62.100 0.006 0.000 1.009 167 T CB 1.560 70.575 68.868 0.245 0.000 1.234 167 T HN 0.396 nan 8.240 nan 0.000 0.526 168 E N -0.564 119.594 120.200 -0.071 0.000 2.118 168 E HA -0.172 4.176 4.350 -0.004 0.000 0.195 168 E C 1.100 177.665 176.600 -0.058 0.000 0.992 168 E CA 1.514 57.828 56.400 -0.142 0.000 0.804 168 E CB -0.225 29.286 29.700 -0.315 0.000 0.741 168 E HN 0.703 nan 8.360 nan 0.000 0.458 169 Y N 0.469 120.842 120.300 0.121 0.000 2.184 169 Y HA -0.170 4.377 4.550 -0.004 0.000 0.290 169 Y C 2.916 179.028 175.900 0.352 0.000 1.129 169 Y CA 1.302 59.508 58.100 0.176 0.000 1.144 169 Y CB -0.895 37.606 38.460 0.069 0.000 0.995 169 Y HN 0.160 nan 8.280 nan 0.000 0.513 170 S N 0.452 116.405 115.700 0.422 0.000 2.382 170 S HA -0.212 4.256 4.470 -0.004 0.000 0.228 170 S C 1.995 176.804 174.600 0.348 0.000 1.027 170 S CA 1.152 59.596 58.200 0.407 0.000 0.991 170 S CB -0.483 62.852 63.200 0.225 0.000 0.823 170 S HN 0.421 nan 8.310 nan 0.000 0.469 171 R N -0.224 120.407 120.500 0.218 0.000 2.152 171 R HA 0.020 4.357 4.340 -0.004 0.000 0.232 171 R C 2.111 178.502 176.300 0.151 0.000 1.117 171 R CA 1.425 57.614 56.100 0.149 0.000 0.981 171 R CB -0.549 29.799 30.300 0.080 0.000 0.870 171 R HN 0.606 nan 8.270 nan 0.000 0.451 172 F N 0.761 120.748 119.950 0.062 0.000 2.075 172 F HA -0.187 4.338 4.527 -0.004 0.000 0.297 172 F C 1.617 177.368 175.800 -0.080 0.000 1.113 172 F CA 1.400 59.367 58.000 -0.056 0.000 1.218 172 F CB -0.440 38.470 39.000 -0.150 0.000 0.984 172 F HN -0.173 nan 8.300 nan 0.000 0.472 173 F N 0.767 120.604 119.950 -0.189 0.000 2.171 173 F HA -0.127 4.398 4.527 -0.004 0.000 0.300 173 F C 2.395 178.074 175.800 -0.203 0.000 1.090 173 F CA 1.738 59.561 58.000 -0.295 0.000 1.293 173 F CB -0.788 38.231 39.000 0.031 0.000 1.013 173 F HN -0.057 nan 8.300 nan 0.000 0.486 174 K N 0.662 121.128 120.400 0.111 0.000 2.103 174 K HA -0.117 4.200 4.320 -0.004 0.000 0.204 174 K C 2.168 178.756 176.600 -0.020 0.000 1.052 174 K CA 1.024 57.352 56.287 0.069 0.000 0.945 174 K CB -0.231 32.337 32.500 0.114 0.000 0.722 174 K HN 0.086 nan 8.250 nan 0.000 0.443 175 R N -0.193 120.263 120.500 -0.073 0.000 2.066 175 R HA -0.040 4.297 4.340 -0.004 0.000 0.232 175 R C 1.838 178.052 176.300 -0.143 0.000 1.131 175 R CA 1.225 57.271 56.100 -0.089 0.000 0.955 175 R CB -0.191 30.064 30.300 -0.076 0.000 0.851 175 R HN 0.151 nan 8.270 nan 0.000 0.432 176 L N -0.101 120.950 121.223 -0.287 0.000 2.109 176 L HA -0.061 4.277 4.340 -0.004 0.000 0.207 176 L C 0.562 177.339 176.870 -0.155 0.000 1.086 176 L CA 0.949 55.618 54.840 -0.285 0.000 0.760 176 L CB -0.139 41.596 42.059 -0.540 0.000 0.910 176 L HN 0.336 nan 8.230 nan 0.000 0.437 177 c N 0.091 118.628 118.600 -0.105 0.000 3.164 177 c HA 0.262 4.830 4.570 -0.004 0.000 0.250 177 c C -1.087 173.014 174.090 0.017 0.000 1.151 177 c CA -0.796 55.529 56.329 -0.007 0.000 1.449 177 c CB 0.846 43.391 42.510 0.058 0.000 1.825 177 c HN 0.136 nan 8.230 nan 0.000 0.478 178 P HA -0.083 nan 4.420 nan 0.000 0.219 178 P C 0.656 177.951 177.300 -0.008 0.000 1.146 178 P CA 1.546 64.646 63.100 -0.000 0.000 0.808 178 P CB 0.214 31.911 31.700 -0.005 0.000 0.779 179 D N -1.281 119.126 120.400 0.012 0.000 2.358 179 D HA 0.266 4.904 4.640 -0.004 0.000 0.224 179 D C 0.485 176.801 176.300 0.027 0.000 1.123 179 D CA 0.157 54.161 54.000 0.007 0.000 0.833 179 D CB 0.070 40.888 40.800 0.030 0.000 0.946 179 D HN 0.081 nan 8.370 nan 0.000 0.505 180 A N -0.089 122.757 122.820 0.044 0.000 2.401 180 A HA 0.569 4.887 4.320 -0.004 0.000 0.310 180 A C -0.631 176.990 177.584 0.062 0.000 1.075 180 A CA -0.652 51.452 52.037 0.111 0.000 0.746 180 A CB 0.911 20.026 19.000 0.192 0.000 1.277 180 A HN -0.047 nan 8.150 nan 0.000 0.425 181 F N 1.578 121.556 119.950 0.047 0.000 2.578 181 F HA 0.141 4.666 4.527 -0.004 0.000 0.376 181 F C 1.822 177.639 175.800 0.029 0.000 1.085 181 F CA 1.446 59.452 58.000 0.009 0.000 1.260 181 F CB 1.006 39.986 39.000 -0.033 0.000 1.095 181 F HN 0.641 nan 8.300 nan 0.000 0.573 182 S N 2.641 118.476 115.700 0.225 0.000 2.505 182 S HA 0.190 4.658 4.470 -0.004 0.000 0.216 182 S C -0.419 174.379 174.600 0.330 0.000 1.018 182 S CA 0.023 58.373 58.200 0.251 0.000 0.911 182 S CB -0.159 63.238 63.200 0.328 0.000 0.818 182 S HN 0.636 nan 8.310 nan 0.000 0.497 183 Y N -2.868 117.521 120.300 0.147 0.000 2.689 183 Y HA 0.679 5.226 4.550 -0.004 0.000 0.333 183 Y C 0.545 176.535 175.900 0.150 0.000 1.208 183 Y CA -1.521 56.656 58.100 0.128 0.000 1.055 183 Y CB 0.599 39.148 38.460 0.149 0.000 1.304 183 Y HN -0.261 nan 8.280 nan 0.000 0.455 184 V N 1.235 121.180 119.914 0.052 0.000 2.332 184 V HA -0.240 3.878 4.120 -0.004 0.000 0.248 184 V C 1.545 177.529 176.094 -0.183 0.000 1.055 184 V CA 2.332 64.597 62.300 -0.058 0.000 1.038 184 V CB -0.548 31.287 31.823 0.019 0.000 0.651 184 V HN 0.763 nan 8.190 nan 0.000 0.450 185 L N -0.027 120.961 121.223 -0.392 0.000 2.791 185 L HA 0.257 4.595 4.340 -0.004 0.000 0.239 185 L C 0.416 176.907 176.870 -0.633 0.000 1.203 185 L CA -0.341 54.302 54.840 -0.328 0.000 1.002 185 L CB -0.188 41.861 42.059 -0.016 0.000 1.295 185 L HN 0.253 nan 8.230 nan 0.000 0.504 186 D N 2.092 121.910 120.400 -0.970 0.000 2.419 186 D HA -0.076 4.561 4.640 -0.004 0.000 0.236 186 D C 0.380 176.551 176.300 -0.215 0.000 1.165 186 D CA 0.211 53.849 54.000 -0.602 0.000 0.882 186 D CB 0.846 41.444 40.800 -0.337 0.000 1.201 186 D HN -0.027 nan 8.370 nan 0.000 0.443 187 K N 3.409 123.733 120.400 -0.126 0.000 2.453 187 K HA 0.073 4.391 4.320 -0.004 0.000 0.280 187 K C -2.241 174.215 176.600 -0.241 0.000 1.045 187 K CA -0.999 55.225 56.287 -0.105 0.000 1.059 187 K CB 0.233 32.700 32.500 -0.056 0.000 0.901 187 K HN 0.197 nan 8.250 nan 0.000 0.475 188 P HA -0.033 nan 4.420 nan 0.000 0.266 188 P C -0.424 176.670 177.300 -0.343 0.000 1.195 188 P CA 0.081 63.016 63.100 -0.275 0.000 0.768 188 P CB 0.675 32.423 31.700 0.081 0.000 0.838 189 T N -2.156 112.057 114.554 -0.568 0.000 3.266 189 T HA 0.154 4.502 4.350 -0.004 0.000 0.278 189 T C 0.259 174.949 174.700 -0.017 0.000 1.010 189 T CA -0.406 61.540 62.100 -0.256 0.000 0.909 189 T CB -0.869 67.820 68.868 -0.298 0.000 1.122 189 T HN 0.160 nan 8.240 nan 0.000 0.536 190 T N 2.473 117.100 114.554 0.121 0.000 2.901 190 T HA 0.423 4.771 4.350 -0.004 0.000 0.301 190 T C 0.166 174.961 174.700 0.159 0.000 1.012 190 T CA -0.283 61.959 62.100 0.236 0.000 1.135 190 T CB 1.191 70.247 68.868 0.314 0.000 0.936 190 T HN 0.177 nan 8.240 nan 0.000 0.539 191 V N 3.883 123.874 119.914 0.128 0.000 2.427 191 V HA 0.315 4.433 4.120 -0.004 0.000 0.286 191 V C 0.585 176.708 176.094 0.049 0.000 1.034 191 V CA -0.750 61.588 62.300 0.063 0.000 0.893 191 V CB 1.773 33.594 31.823 -0.003 0.000 0.982 191 V HN 0.956 nan 8.190 nan 0.000 0.452 192 T N 4.220 118.775 114.554 0.002 0.000 2.743 192 T HA 0.375 4.723 4.350 -0.004 0.000 0.293 192 T C -0.181 174.419 174.700 -0.166 0.000 0.945 192 T CA -0.150 61.842 62.100 -0.180 0.000 1.030 192 T CB 0.408 69.211 68.868 -0.108 0.000 0.912 192 T HN 0.732 nan 8.240 nan 0.000 0.483 193 c N 5.018 123.490 118.600 -0.212 0.000 2.562 193 c HA 0.591 5.159 4.570 -0.004 0.000 0.332 193 c C -2.205 171.802 174.090 -0.138 0.000 1.201 193 c CA -1.888 54.367 56.329 -0.123 0.000 1.803 193 c CB 1.381 43.872 42.510 -0.030 0.000 2.328 193 c HN 0.597 nan 8.230 nan 0.000 0.500 194 P HA 0.137 nan 4.420 nan 0.000 0.265 194 P C 0.050 177.305 177.300 -0.074 0.000 1.187 194 P CA 0.625 63.671 63.100 -0.090 0.000 0.766 194 P CB 0.264 31.910 31.700 -0.090 0.000 0.820 195 G N 1.439 110.211 108.800 -0.047 0.000 2.414 195 G HA2 0.190 4.147 3.960 -0.004 0.000 0.236 195 G HA3 0.190 4.147 3.960 -0.004 0.000 0.236 195 G C 0.174 175.062 174.900 -0.020 0.000 1.293 195 G CA 0.003 45.096 45.100 -0.013 0.000 0.869 195 G HN 0.559 nan 8.290 nan 0.000 0.556 196 S N -0.202 115.502 115.700 0.007 0.000 3.672 196 S HA -0.192 4.276 4.470 -0.004 0.000 0.319 196 S C 1.037 175.577 174.600 -0.100 0.000 1.151 196 S CA 0.727 58.917 58.200 -0.016 0.000 0.911 196 S CB -1.694 61.494 63.200 -0.020 0.000 0.939 196 S HN 0.930 nan 8.310 nan 0.000 0.524 197 S N 2.072 117.678 115.700 -0.156 0.000 2.600 197 S HA 0.400 4.867 4.470 -0.004 0.000 0.265 197 S C 0.639 174.863 174.600 -0.626 0.000 1.325 197 S CA -0.516 57.438 58.200 -0.411 0.000 1.002 197 S CB 0.392 63.261 63.200 -0.551 0.000 0.921 197 S HN 0.497 nan 8.310 nan 0.000 0.554 198 N N -0.219 118.011 118.700 -0.783 0.000 2.432 198 N HA 0.589 5.327 4.740 -0.004 0.000 0.292 198 N C -1.465 173.377 175.510 -1.113 0.000 1.193 198 N CA -0.328 52.254 53.050 -0.781 0.000 0.878 198 N CB 1.064 39.310 38.487 -0.402 0.000 1.252 198 N HN 0.510 nan 8.380 nan 0.000 0.520 199 Y N -0.691 119.277 120.300 -0.554 0.000 2.615 199 Y HA 0.488 5.037 4.550 -0.003 0.000 0.341 199 Y C -0.032 175.719 175.900 -0.249 0.000 1.089 199 Y CA -0.998 56.841 58.100 -0.436 0.000 1.049 199 Y CB 1.980 40.087 38.460 -0.587 0.000 1.296 199 Y HN 0.251 nan 8.280 nan 0.000 0.470 200 R N 1.020 121.583 120.500 0.104 0.000 2.575 200 R HA 0.784 5.121 4.340 -0.004 0.000 0.293 200 R C -2.340 174.041 176.300 0.135 0.000 0.983 200 R CA -0.651 55.489 56.100 0.067 0.000 0.887 200 R CB 1.642 31.947 30.300 0.008 0.000 1.184 200 R HN 0.573 nan 8.270 nan 0.000 0.445 201 V N 3.756 123.671 119.914 0.003 0.000 2.347 201 V HA 0.364 4.482 4.120 -0.004 0.000 0.280 201 V C -0.370 175.522 176.094 -0.336 0.000 1.021 201 V CA -0.438 61.764 62.300 -0.163 0.000 0.847 201 V CB 1.744 33.361 31.823 -0.344 0.000 0.990 201 V HN 0.801 nan 8.190 nan 0.000 0.444 202 T N 5.971 120.366 114.554 -0.264 0.000 2.772 202 T HA 0.584 4.932 4.350 -0.004 0.000 0.288 202 T C -0.459 174.099 174.700 -0.236 0.000 0.994 202 T CA -0.187 61.774 62.100 -0.233 0.000 0.951 202 T CB 0.437 69.269 68.868 -0.059 0.000 0.933 202 T HN 0.246 nan 8.240 nan 0.000 0.447 203 F N 1.034 121.002 119.950 0.031 0.000 2.412 203 F HA 0.322 4.846 4.527 -0.003 0.000 0.348 203 F C 1.300 177.099 175.800 -0.001 0.000 1.102 203 F CA -1.294 56.717 58.000 0.019 0.000 1.196 203 F CB 0.002 38.999 39.000 -0.004 0.000 1.144 203 F HN 0.667 nan 8.300 nan 0.000 0.541 204 c N 3.343 122.074 118.600 0.218 0.000 3.896 204 c HA -0.135 4.433 4.570 -0.004 0.000 0.300 204 c C -0.827 173.320 174.090 0.095 0.000 1.322 204 c CA -0.593 55.816 56.329 0.133 0.000 2.130 204 c CB -2.271 40.265 42.510 0.043 0.000 1.363 204 c HN 0.692 nan 8.230 nan 0.000 0.642 205 P HA -0.104 nan 4.420 nan 0.000 0.220 205 P C 1.248 178.585 177.300 0.063 0.000 1.148 205 P CA 2.561 65.703 63.100 0.070 0.000 0.803 205 P CB -0.088 31.658 31.700 0.076 0.000 0.782 206 T N -4.777 109.823 114.554 0.077 0.000 3.054 206 T HA 0.625 4.973 4.350 -0.004 0.000 0.255 206 T C 0.626 175.362 174.700 0.061 0.000 1.035 206 T CA 0.044 62.183 62.100 0.065 0.000 0.941 206 T CB 0.161 69.071 68.868 0.070 0.000 1.026 206 T HN 0.135 nan 8.240 nan 0.000 0.533 207 A N 0.000 122.858 122.820 0.063 0.000 2.254 207 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 207 A CA 0.000 52.070 52.037 0.054 0.000 0.836 207 A CB 0.000 19.045 19.000 0.075 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486