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 3dzn_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 0.000 177.653 177.584 0.114 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.106 19.000 0.176 0.000 0.831 2 T N -0.844 113.705 114.554 -0.007 0.000 2.829 2 T HA 0.763 5.111 4.350 -0.004 0.000 0.282 2 T C -0.855 173.810 174.700 -0.059 0.000 0.990 2 T CA -0.312 61.791 62.100 0.005 0.000 1.028 2 T CB 0.467 69.299 68.868 -0.060 0.000 0.951 2 T HN 0.561 nan 8.240 nan 0.000 0.460 3 F N 1.257 121.128 119.950 -0.130 0.000 2.445 3 F HA 0.399 4.924 4.527 -0.003 0.000 0.348 3 F C 0.472 176.164 175.800 -0.180 0.000 1.125 3 F CA -1.110 56.811 58.000 -0.130 0.000 0.983 3 F CB 1.844 40.706 39.000 -0.229 0.000 1.198 3 F HN 0.726 nan 8.300 nan 0.000 0.436 4 E N 4.769 124.965 120.200 -0.005 0.000 2.194 4 E HA 0.410 4.757 4.350 -0.004 0.000 0.284 4 E C -0.867 175.715 176.600 -0.030 0.000 1.035 4 E CA -0.257 56.122 56.400 -0.035 0.000 0.836 4 E CB 0.681 30.360 29.700 -0.034 0.000 1.070 4 E HN 0.549 nan 8.360 nan 0.000 0.401 5 I N 5.130 125.679 120.570 -0.035 0.000 2.330 5 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 5 I C -0.727 175.405 176.117 0.025 0.000 1.001 5 I CA -0.867 60.409 61.300 -0.040 0.000 1.193 5 I CB 1.548 39.572 38.000 0.040 0.000 1.345 5 I HN 0.250 nan 8.210 nan 0.000 0.461 6 V N 5.316 125.192 119.914 -0.064 0.000 2.487 6 V HA 0.312 4.429 4.120 -0.004 0.000 0.298 6 V C -0.193 175.928 176.094 0.045 0.000 1.028 6 V CA -0.749 61.552 62.300 0.001 0.000 0.860 6 V CB 1.899 33.709 31.823 -0.021 0.000 0.991 6 V HN 0.661 nan 8.190 nan 0.000 0.427 7 N N 3.643 122.414 118.700 0.119 0.000 2.500 7 N HA 0.250 4.987 4.740 -0.004 0.000 0.236 7 N C 0.606 176.137 175.510 0.036 0.000 1.022 7 N CA -0.212 52.932 53.050 0.156 0.000 0.935 7 N CB 0.654 39.203 38.487 0.103 0.000 1.147 7 N HN 0.610 nan 8.380 nan 0.000 0.512 8 R N 2.263 122.782 120.500 0.032 0.000 2.317 8 R HA 0.247 4.585 4.340 -0.004 0.000 0.208 8 R C -0.159 176.100 176.300 -0.068 0.000 0.914 8 R CA -0.215 55.879 56.100 -0.010 0.000 1.060 8 R CB -0.158 30.149 30.300 0.011 0.000 1.015 8 R HN 0.517 nan 8.270 nan 0.000 0.498 9 c N 0.646 119.148 118.600 -0.162 0.000 2.689 9 c HA 0.027 4.595 4.570 -0.004 0.000 0.409 9 c C 2.133 176.013 174.090 -0.350 0.000 1.293 9 c CA -0.231 55.849 56.329 -0.415 0.000 2.136 9 c CB 1.368 43.260 42.510 -1.029 0.000 2.719 9 c HN 0.551 nan 8.230 nan 0.000 0.644 10 S N 0.009 115.543 115.700 -0.276 0.000 2.561 10 S HA -0.010 4.458 4.470 -0.004 0.000 0.225 10 S C 0.016 174.614 174.600 -0.003 0.000 0.977 10 S CA 0.357 58.516 58.200 -0.068 0.000 0.926 10 S CB -0.476 62.757 63.200 0.055 0.000 0.769 10 S HN 0.821 nan 8.310 nan 0.000 0.533 11 Y N -0.361 119.950 120.300 0.018 0.000 2.509 11 Y HA 0.748 5.296 4.550 -0.003 0.000 0.341 11 Y C 0.055 175.931 175.900 -0.041 0.000 1.038 11 Y CA -1.546 56.557 58.100 0.006 0.000 1.089 11 Y CB 0.039 38.518 38.460 0.033 0.000 1.241 11 Y HN -0.231 nan 8.280 nan 0.000 0.468 12 T N 3.024 117.628 114.554 0.084 0.000 2.940 12 T HA 0.411 4.759 4.350 -0.004 0.000 0.309 12 T C 0.001 174.641 174.700 -0.100 0.000 1.056 12 T CA -0.217 61.785 62.100 -0.164 0.000 1.137 12 T CB 0.332 68.986 68.868 -0.357 0.000 0.976 12 T HN 0.791 nan 8.240 nan 0.000 0.547 13 V N 0.205 119.951 119.914 -0.280 0.000 3.001 13 V HA 0.685 4.802 4.120 -0.004 0.000 0.314 13 V C -1.240 174.661 176.094 -0.322 0.000 1.099 13 V CA -1.358 60.867 62.300 -0.126 0.000 0.989 13 V CB 2.210 33.916 31.823 -0.196 0.000 1.040 13 V HN 0.904 nan 8.190 nan 0.000 0.434 14 W N 1.988 123.257 121.300 -0.052 0.000 2.299 14 W HA 0.729 5.388 4.660 -0.002 0.000 0.319 14 W C 0.346 176.792 176.519 -0.122 0.000 1.008 14 W CA -0.387 56.927 57.345 -0.051 0.000 1.384 14 W CB 1.802 31.300 29.460 0.064 0.000 1.220 14 W HN 1.028 nan 8.180 nan 0.000 0.402 15 A N 2.890 125.737 122.820 0.045 0.000 2.445 15 A HA 0.655 4.972 4.320 -0.004 0.000 0.242 15 A C -0.109 177.455 177.584 -0.035 0.000 1.075 15 A CA 0.101 52.199 52.037 0.101 0.000 0.777 15 A CB 0.507 19.767 19.000 0.433 0.000 1.013 15 A HN 0.667 nan 8.150 nan 0.000 0.493 16 A N 0.382 122.998 122.820 -0.340 0.000 2.475 16 A HA 0.843 5.161 4.320 -0.004 0.000 0.301 16 A C -0.395 176.805 177.584 -0.640 0.000 1.059 16 A CA 0.050 51.666 52.037 -0.702 0.000 0.710 16 A CB 1.543 19.567 19.000 -1.628 0.000 1.288 16 A HN 2.482 nan 8.150 nan 0.000 0.408 17 A N 0.739 123.356 122.820 -0.338 0.000 2.429 17 A HA 0.833 5.151 4.320 -0.004 0.000 0.289 17 A C -0.548 177.078 177.584 0.071 0.000 1.043 17 A CA 0.165 52.156 52.037 -0.076 0.000 0.722 17 A CB 1.200 20.148 19.000 -0.087 0.000 1.243 17 A HN 2.016 nan 8.150 nan 0.000 0.415 18 S N 1.031 116.897 115.700 0.277 0.000 2.570 18 S HA 0.592 5.060 4.470 -0.004 0.000 0.270 18 S C -0.209 174.507 174.600 0.195 0.000 1.149 18 S CA -0.085 58.247 58.200 0.220 0.000 0.837 18 S CB 1.309 64.687 63.200 0.296 0.000 1.124 18 S HN 0.972 nan 8.310 nan 0.000 0.465 19 K N 1.309 121.695 120.400 -0.024 0.000 2.455 19 K HA 0.542 4.860 4.320 -0.004 0.000 0.206 19 K C 1.087 177.469 176.600 -0.363 0.000 1.027 19 K CA 0.219 56.480 56.287 -0.043 0.000 1.113 19 K CB 0.359 32.847 32.500 -0.019 0.000 0.850 19 K HN 1.136 nan 8.250 nan 0.000 0.503 20 G N 2.468 110.667 108.800 -1.001 0.000 2.345 20 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.218 20 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.218 20 G C 0.499 175.052 174.900 -0.578 0.000 1.058 20 G CA 0.376 44.634 45.100 -1.402 0.000 0.632 20 G HN 0.565 nan 8.290 nan 0.000 0.508 21 D N 0.625 120.830 120.400 -0.325 0.000 2.503 21 D HA 0.663 5.301 4.640 -0.004 0.000 0.218 21 D C 0.622 176.848 176.300 -0.123 0.000 1.183 21 D CA 1.112 55.004 54.000 -0.179 0.000 0.827 21 D CB 0.316 41.045 40.800 -0.119 0.000 1.034 21 D HN 1.564 nan 8.370 nan 0.000 0.510 22 A N -0.129 122.613 122.820 -0.130 0.000 2.605 22 A HA 0.697 5.015 4.320 -0.004 0.000 0.294 22 A C -0.926 176.627 177.584 -0.050 0.000 1.062 22 A CA -0.494 51.501 52.037 -0.070 0.000 0.682 22 A CB 0.897 19.869 19.000 -0.045 0.000 1.278 22 A HN 0.354 nan 8.150 nan 0.000 0.410 23 A N 0.655 123.464 122.820 -0.018 0.000 2.425 23 A HA 0.588 4.906 4.320 -0.004 0.000 0.242 23 A C -0.165 177.426 177.584 0.012 0.000 1.077 23 A CA 0.080 52.122 52.037 0.008 0.000 0.781 23 A CB -0.205 18.804 19.000 0.015 0.000 1.020 23 A HN 0.943 nan 8.150 nan 0.000 0.494 24 L N 2.394 123.629 121.223 0.020 0.000 2.282 24 L HA 0.298 4.636 4.340 -0.004 0.000 0.288 24 L C 0.852 177.715 176.870 -0.012 0.000 1.033 24 L CA -0.359 54.483 54.840 0.003 0.000 0.807 24 L CB 0.793 42.852 42.059 -0.000 0.000 1.209 24 L HN 1.083 nan 8.230 nan 0.000 0.423 25 D N 2.413 122.807 120.400 -0.011 0.000 3.393 25 D HA -0.330 4.307 4.640 -0.004 0.000 0.178 25 D C 1.055 177.397 176.300 0.069 0.000 1.201 25 D CA 1.631 55.635 54.000 0.006 0.000 1.086 25 D CB 0.019 40.773 40.800 -0.077 0.000 0.568 25 D HN 0.686 nan 8.370 nan 0.000 0.637 26 A N 0.121 123.042 122.820 0.168 0.000 2.168 26 A HA 0.351 4.669 4.320 -0.004 0.000 0.215 26 A C 1.955 179.625 177.584 0.143 0.000 1.152 26 A CA 2.530 54.674 52.037 0.177 0.000 0.716 26 A CB -0.478 18.674 19.000 0.253 0.000 0.794 26 A HN 1.649 nan 8.150 nan 0.000 0.465 27 G N -2.545 106.360 108.800 0.176 0.000 2.320 27 G HA2 0.143 4.101 3.960 -0.004 0.000 0.242 27 G HA3 0.143 4.101 3.960 -0.004 0.000 0.242 27 G C 0.849 175.812 174.900 0.104 0.000 1.033 27 G CA 0.363 45.522 45.100 0.098 0.000 0.620 27 G HN 2.075 nan 8.290 nan 0.000 0.517 28 G N -1.292 107.598 108.800 0.151 0.000 2.579 28 G HA2 0.732 4.690 3.960 -0.004 0.000 0.292 28 G HA3 0.732 4.690 3.960 -0.004 0.000 0.292 28 G C -1.353 173.316 174.900 -0.384 0.000 1.484 28 G CA 0.292 45.379 45.100 -0.022 0.000 0.813 28 G HN 0.709 nan 8.290 nan 0.000 0.515 29 R N -0.177 119.973 120.500 -0.584 0.000 2.634 29 R HA 0.292 4.630 4.340 -0.004 0.000 0.263 29 R C -1.069 174.955 176.300 -0.460 0.000 1.060 29 R CA -0.749 54.889 56.100 -0.769 0.000 0.898 29 R CB 1.971 31.224 30.300 -1.745 0.000 1.253 29 R HN 0.702 nan 8.270 nan 0.000 0.461 30 Q N 2.974 122.541 119.800 -0.388 0.000 2.337 30 Q HA 0.252 4.590 4.340 -0.004 0.000 0.270 30 Q C -1.116 174.586 176.000 -0.496 0.000 1.002 30 Q CA 0.255 55.689 55.803 -0.616 0.000 0.888 30 Q CB 0.666 29.110 28.738 -0.491 0.000 1.222 30 Q HN 0.420 nan 8.270 nan 0.000 0.400 31 L N 4.910 125.836 121.223 -0.495 0.000 2.377 31 L HA 0.394 4.732 4.340 -0.004 0.000 0.270 31 L C -0.401 176.288 176.870 -0.301 0.000 0.991 31 L CA -0.529 54.147 54.840 -0.273 0.000 0.851 31 L CB 1.478 43.489 42.059 -0.079 0.000 1.218 31 L HN 0.753 nan 8.230 nan 0.000 0.420 32 N N 0.701 119.254 118.700 -0.244 0.000 2.326 32 N HA 0.016 4.753 4.740 -0.004 0.000 0.239 32 N C 0.246 175.681 175.510 -0.124 0.000 1.301 32 N CA -0.131 52.807 53.050 -0.188 0.000 0.909 32 N CB 0.543 38.952 38.487 -0.130 0.000 1.156 32 N HN 0.455 nan 8.380 nan 0.000 0.462 33 S N 0.051 115.690 115.700 -0.102 0.000 2.629 33 S HA 0.196 4.664 4.470 -0.004 0.000 0.302 33 S C 1.205 175.773 174.600 -0.053 0.000 1.244 33 S CA 0.735 58.885 58.200 -0.083 0.000 1.098 33 S CB -0.990 62.170 63.200 -0.067 0.000 0.858 33 S HN 0.795 nan 8.310 nan 0.000 0.502 34 G N 3.771 112.547 108.800 -0.039 0.000 2.213 34 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.236 34 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.236 34 G C -0.110 174.785 174.900 -0.008 0.000 0.991 34 G CA 0.104 45.193 45.100 -0.019 0.000 0.629 34 G HN 0.692 nan 8.290 nan 0.000 0.517 35 E N 0.849 121.040 120.200 -0.014 0.000 2.383 35 E HA 0.514 4.862 4.350 -0.004 0.000 0.264 35 E C -0.280 176.345 176.600 0.041 0.000 1.050 35 E CA 0.387 56.787 56.400 0.000 0.000 0.896 35 E CB 0.919 30.601 29.700 -0.031 0.000 0.982 35 E HN 0.224 nan 8.360 nan 0.000 0.424 36 S N 1.623 117.360 115.700 0.063 0.000 2.500 36 S HA 0.399 4.867 4.470 -0.004 0.000 0.301 36 S C -1.545 173.171 174.600 0.194 0.000 1.092 36 S CA -0.787 57.475 58.200 0.103 0.000 1.030 36 S CB 0.944 64.179 63.200 0.059 0.000 1.031 36 S HN 0.480 nan 8.310 nan 0.000 0.483 37 W N 2.994 124.288 121.300 -0.011 0.000 2.647 37 W HA 0.526 5.183 4.660 -0.005 0.000 0.328 37 W C -1.185 175.337 176.519 0.005 0.000 1.018 37 W CA -0.584 56.756 57.345 -0.008 0.000 1.245 37 W CB 0.944 30.397 29.460 -0.012 0.000 1.356 37 W HN 0.469 nan 8.180 nan 0.000 0.443 38 T N 7.753 122.243 114.554 -0.108 0.000 2.749 38 T HA 0.528 4.875 4.350 -0.004 0.000 0.287 38 T C 0.088 174.520 174.700 -0.446 0.000 0.970 38 T CA -0.360 61.599 62.100 -0.235 0.000 0.980 38 T CB 0.309 69.129 68.868 -0.080 0.000 0.924 38 T HN 0.412 nan 8.240 nan 0.000 0.456 39 I N 0.827 121.095 120.570 -0.502 0.000 2.750 39 I HA 0.653 4.820 4.170 -0.004 0.000 0.308 39 I C -0.502 175.515 176.117 -0.167 0.000 1.016 39 I CA -1.072 59.950 61.300 -0.464 0.000 1.098 39 I CB 1.731 39.301 38.000 -0.717 0.000 1.279 39 I HN 0.288 nan 8.210 nan 0.000 0.454 40 N N 3.442 122.076 118.700 -0.110 0.000 2.408 40 N HA 0.450 5.187 4.740 -0.004 0.000 0.280 40 N C -1.187 174.320 175.510 -0.006 0.000 1.002 40 N CA -0.386 52.654 53.050 -0.016 0.000 0.907 40 N CB 2.668 41.150 38.487 -0.008 0.000 1.161 40 N HN 0.394 nan 8.380 nan 0.000 0.488 41 V N 1.603 121.555 119.914 0.065 0.000 2.417 41 V HA 0.172 4.290 4.120 -0.004 0.000 0.291 41 V C 0.531 176.689 176.094 0.107 0.000 1.024 41 V CA -0.870 61.467 62.300 0.062 0.000 0.861 41 V CB 1.808 33.644 31.823 0.021 0.000 0.985 41 V HN 0.606 nan 8.190 nan 0.000 0.436 42 E N 6.274 126.523 120.200 0.081 0.000 2.452 42 E HA 0.107 4.454 4.350 -0.004 0.000 0.261 42 E C -2.299 174.362 176.600 0.102 0.000 0.987 42 E CA -1.304 55.140 56.400 0.074 0.000 0.926 42 E CB 0.828 30.559 29.700 0.052 0.000 0.934 42 E HN 0.413 nan 8.360 nan 0.000 0.452 43 P HA -0.004 nan 4.420 nan 0.000 0.266 43 P C 0.307 177.655 177.300 0.080 0.000 1.193 43 P CA 1.112 64.266 63.100 0.089 0.000 0.770 43 P CB 0.517 32.251 31.700 0.056 0.000 0.836 44 G N 0.972 109.826 108.800 0.090 0.000 2.179 44 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.260 44 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.260 44 G C 0.326 175.277 174.900 0.085 0.000 0.977 44 G CA 0.204 45.344 45.100 0.066 0.000 0.641 44 G HN 0.623 nan 8.290 nan 0.000 0.533 45 T N 1.051 115.683 114.554 0.130 0.000 2.792 45 T HA 0.368 4.716 4.350 -0.004 0.000 0.286 45 T C 0.399 175.181 174.700 0.136 0.000 0.970 45 T CA 1.061 63.243 62.100 0.138 0.000 1.187 45 T CB 1.001 69.991 68.868 0.204 0.000 0.915 45 T HN 0.529 nan 8.240 nan 0.000 0.529 46 K N 2.278 122.721 120.400 0.072 0.000 2.206 46 K HA 0.534 4.852 4.320 -0.004 0.000 0.264 46 K C 0.837 177.440 176.600 0.005 0.000 0.967 46 K CA 0.069 56.386 56.287 0.049 0.000 0.844 46 K CB 0.841 33.361 32.500 0.033 0.000 1.099 46 K HN 0.642 nan 8.250 nan 0.000 0.441 47 G N 2.452 111.231 108.800 -0.036 0.000 2.246 47 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.273 47 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.273 47 G C 0.356 175.180 174.900 -0.126 0.000 1.055 47 G CA 0.007 45.064 45.100 -0.071 0.000 0.851 47 G HN 0.896 nan 8.290 nan 0.000 0.500 48 G N -0.671 107.878 108.800 -0.418 0.000 2.503 48 G HA2 0.593 4.551 3.960 -0.004 0.000 0.257 48 G HA3 0.593 4.551 3.960 -0.004 0.000 0.257 48 G C -0.080 174.184 174.900 -1.060 0.000 1.214 48 G CA -0.328 44.324 45.100 -0.748 0.000 0.839 48 G HN 0.492 nan 8.290 nan 0.000 0.559 49 K N 0.508 120.653 120.400 -0.426 0.000 2.498 49 K HA 0.492 4.810 4.320 -0.004 0.000 0.254 49 K C -1.233 175.547 176.600 0.300 0.000 0.933 49 K CA -0.650 55.560 56.287 -0.129 0.000 0.806 49 K CB 2.833 35.263 32.500 -0.116 0.000 1.301 49 K HN 0.343 nan 8.250 nan 0.000 0.432 50 I N 2.116 122.885 120.570 0.331 0.000 2.509 50 I HA 0.555 4.723 4.170 -0.004 0.000 0.293 50 I C -1.177 175.220 176.117 0.467 0.000 1.020 50 I CA -0.618 60.862 61.300 0.299 0.000 1.088 50 I CB 1.241 39.283 38.000 0.071 0.000 1.267 50 I HN 0.728 nan 8.210 nan 0.000 0.430 51 W N 4.940 126.354 121.300 0.191 0.000 3.042 51 W HA 0.883 5.541 4.660 -0.003 0.000 0.342 51 W C -1.602 175.016 176.519 0.165 0.000 1.240 51 W CA -1.107 56.353 57.345 0.193 0.000 1.166 51 W CB 0.858 30.361 29.460 0.072 0.000 1.469 51 W HN 0.524 nan 8.180 nan 0.000 0.579 52 A N 1.974 124.810 122.820 0.027 0.000 2.303 52 A HA 0.896 5.214 4.320 -0.004 0.000 0.317 52 A C -0.628 176.960 177.584 0.007 0.000 1.149 52 A CA -1.059 50.739 52.037 -0.398 0.000 0.822 52 A CB 0.806 19.195 19.000 -1.019 0.000 1.131 52 A HN 0.699 nan 8.150 nan 0.000 0.493 53 R N 0.346 120.873 120.500 0.045 0.000 2.637 53 R HA 0.643 4.981 4.340 -0.004 0.000 0.291 53 R C -0.576 175.874 176.300 0.250 0.000 0.963 53 R CA -0.438 55.776 56.100 0.190 0.000 0.901 53 R CB 2.103 32.538 30.300 0.224 0.000 1.160 53 R HN 0.834 nan 8.270 nan 0.000 0.457 54 T N -1.732 112.926 114.554 0.173 0.000 2.912 54 T HA 0.274 4.622 4.350 -0.004 0.000 0.288 54 T C -0.510 174.232 174.700 0.071 0.000 1.030 54 T CA -0.923 61.292 62.100 0.192 0.000 1.020 54 T CB 1.297 70.204 68.868 0.064 0.000 1.056 54 T HN 0.627 nan 8.240 nan 0.000 0.480 55 D N -0.047 120.426 120.400 0.123 0.000 2.737 55 D HA -0.132 4.506 4.640 -0.004 0.000 0.238 55 D C -0.290 175.825 176.300 -0.308 0.000 1.157 55 D CA 0.271 54.247 54.000 -0.039 0.000 0.694 55 D CB -1.942 38.830 40.800 -0.046 0.000 1.021 55 D HN 0.739 nan 8.370 nan 0.000 0.420 56 c N 0.976 119.100 118.600 -0.795 0.000 2.364 56 c HA 0.636 5.203 4.570 -0.004 0.000 0.356 56 c C 0.350 173.851 174.090 -0.981 0.000 1.201 56 c CA -0.813 54.801 56.329 -1.193 0.000 2.227 56 c CB 0.798 42.103 42.510 -2.007 0.000 2.387 56 c HN 0.440 nan 8.230 nan 0.000 0.546 57 Y N 1.512 121.182 120.300 -1.051 0.000 2.373 57 Y HA 0.737 5.284 4.550 -0.004 0.000 0.336 57 Y C -1.563 173.782 175.900 -0.925 0.000 0.979 57 Y CA -1.214 56.457 58.100 -0.715 0.000 1.080 57 Y CB 0.626 38.856 38.460 -0.383 0.000 1.190 57 Y HN 0.619 nan 8.280 nan 0.000 0.446 58 F N 4.529 123.887 119.950 -0.987 0.000 2.565 58 F HA 0.347 4.871 4.527 -0.004 0.000 0.313 58 F C -0.148 175.104 175.800 -0.912 0.000 1.091 58 F CA -1.112 56.395 58.000 -0.821 0.000 0.915 58 F CB 1.420 40.178 39.000 -0.404 0.000 1.208 58 F HN 0.603 nan 8.300 nan 0.000 0.453 59 D N -0.005 120.134 120.400 -0.434 0.000 2.447 59 D HA 0.054 4.692 4.640 -0.004 0.000 0.265 59 D C 0.901 177.156 176.300 -0.074 0.000 1.250 59 D CA -0.269 53.613 54.000 -0.197 0.000 1.046 59 D CB 0.320 41.089 40.800 -0.052 0.000 1.095 59 D HN 0.556 nan 8.370 nan 0.000 0.555 60 D N -1.301 119.083 120.400 -0.025 0.000 2.309 60 D HA -0.179 4.459 4.640 -0.004 0.000 0.212 60 D C 1.360 177.643 176.300 -0.028 0.000 0.968 60 D CA 1.321 55.311 54.000 -0.017 0.000 0.882 60 D CB -0.556 40.244 40.800 0.001 0.000 0.918 60 D HN 0.316 nan 8.370 nan 0.000 0.503 61 S N -1.342 114.340 115.700 -0.030 0.000 2.575 61 S HA 0.356 4.824 4.470 -0.004 0.000 0.215 61 S C 1.713 176.275 174.600 -0.063 0.000 0.966 61 S CA 0.284 58.463 58.200 -0.036 0.000 0.911 61 S CB -0.181 63.007 63.200 -0.020 0.000 0.780 61 S HN 0.552 nan 8.310 nan 0.000 0.514 62 G N 0.455 109.207 108.800 -0.080 0.000 2.149 62 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.235 62 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.235 62 G C -0.074 174.763 174.900 -0.105 0.000 1.018 62 G CA 0.106 45.103 45.100 -0.172 0.000 0.728 62 G HN 0.643 nan 8.290 nan 0.000 0.508 63 S N -0.690 115.029 115.700 0.032 0.000 2.501 63 S HA 0.934 5.402 4.470 -0.004 0.000 0.301 63 S C 0.740 175.436 174.600 0.160 0.000 1.096 63 S CA 0.386 58.652 58.200 0.110 0.000 1.063 63 S CB 2.197 65.422 63.200 0.041 0.000 1.042 63 S HN 1.752 nan 8.310 nan 0.000 0.494 64 G N 1.301 110.204 108.800 0.170 0.000 2.539 64 G HA2 0.492 4.450 3.960 -0.004 0.000 0.138 64 G HA3 0.492 4.450 3.960 -0.004 0.000 0.138 64 G C -1.849 172.974 174.900 -0.129 0.000 1.148 64 G CA -0.345 44.705 45.100 -0.083 0.000 1.057 64 G HN 0.738 nan 8.290 nan 0.000 0.511 65 I N -0.636 119.703 120.570 -0.386 0.000 2.842 65 I HA 0.598 4.766 4.170 -0.004 0.000 0.297 65 I C -1.321 174.531 176.117 -0.442 0.000 1.380 65 I CA -0.699 60.439 61.300 -0.271 0.000 1.018 65 I CB 1.924 39.843 38.000 -0.134 0.000 1.311 65 I HN 0.727 nan 8.210 nan 0.000 0.439 66 c N 5.068 123.510 118.600 -0.264 0.000 2.614 66 c HA 0.440 5.008 4.570 -0.004 0.000 0.320 66 c C 1.275 175.295 174.090 -0.116 0.000 1.200 66 c CA -0.719 55.465 56.329 -0.241 0.000 1.700 66 c CB 1.998 44.427 42.510 -0.136 0.000 2.275 66 c HN 0.827 nan 8.230 nan 0.000 0.492 67 K N 0.340 120.680 120.400 -0.100 0.000 2.228 67 K HA -0.005 4.313 4.320 -0.004 0.000 0.202 67 K C 0.763 177.352 176.600 -0.018 0.000 1.051 67 K CA 1.112 57.365 56.287 -0.056 0.000 0.960 67 K CB 0.034 32.500 32.500 -0.057 0.000 0.743 67 K HN 0.898 nan 8.250 nan 0.000 0.458 68 T N -3.543 111.017 114.554 0.010 0.000 2.876 68 T HA 0.504 4.852 4.350 -0.004 0.000 0.289 68 T C 0.668 175.437 174.700 0.115 0.000 1.014 68 T CA -0.204 61.924 62.100 0.047 0.000 0.986 68 T CB 1.963 70.860 68.868 0.049 0.000 1.021 68 T HN 0.285 nan 8.240 nan 0.000 0.458 69 G N 1.961 110.839 108.800 0.131 0.000 2.148 69 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.254 69 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.254 69 G C -0.145 174.977 174.900 0.370 0.000 0.981 69 G CA 0.181 45.450 45.100 0.282 0.000 0.670 69 G HN 1.176 nan 8.290 nan 0.000 0.528 70 D N 0.279 120.794 120.400 0.192 0.000 2.533 70 D HA 0.315 4.953 4.640 -0.004 0.000 0.236 70 D C 1.300 177.726 176.300 0.209 0.000 1.137 70 D CA 0.865 54.968 54.000 0.172 0.000 0.867 70 D CB 0.123 40.965 40.800 0.069 0.000 1.170 70 D HN 0.768 nan 8.370 nan 0.000 0.474 71 c N 3.065 121.814 118.600 0.249 0.000 2.376 71 c HA 0.790 5.358 4.570 -0.004 0.000 0.341 71 c C 1.258 175.432 174.090 0.140 0.000 1.106 71 c CA -0.313 56.156 56.329 0.234 0.000 1.631 71 c CB -0.493 42.229 42.510 0.354 0.000 1.649 71 c HN 0.810 nan 8.230 nan 0.000 0.456 72 G N 1.498 110.356 108.800 0.097 0.000 2.258 72 G HA2 0.205 4.163 3.960 -0.004 0.000 0.274 72 G HA3 0.205 4.163 3.960 -0.004 0.000 0.274 72 G C 1.210 176.153 174.900 0.071 0.000 1.021 72 G CA 0.787 45.925 45.100 0.064 0.000 0.798 72 G HN 2.711 nan 8.290 nan 0.000 0.507 73 G N -2.041 106.818 108.800 0.099 0.000 2.153 73 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.252 73 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.252 73 G C 0.330 175.352 174.900 0.203 0.000 0.994 73 G CA 0.649 45.825 45.100 0.127 0.000 0.698 73 G HN 1.359 nan 8.290 nan 0.000 0.521 74 L N -0.369 120.943 121.223 0.149 0.000 2.322 74 L HA 0.546 4.883 4.340 -0.004 0.000 0.279 74 L C 1.708 178.462 176.870 -0.193 0.000 1.036 74 L CA -1.103 53.744 54.840 0.010 0.000 0.807 74 L CB 1.310 43.356 42.059 -0.021 0.000 1.226 74 L HN 0.093 nan 8.230 nan 0.000 0.433 75 L N 2.566 123.358 121.223 -0.718 0.000 2.027 75 L HA -0.015 4.323 4.340 -0.004 0.000 0.206 75 L C 1.138 177.747 176.870 -0.434 0.000 1.074 75 L CA 1.646 55.813 54.840 -1.121 0.000 0.745 75 L CB -0.205 41.136 42.059 -1.196 0.000 0.898 75 L HN 0.480 nan 8.230 nan 0.000 0.433 76 R N 0.085 120.418 120.500 -0.277 0.000 2.296 76 R HA 0.242 4.580 4.340 -0.004 0.000 0.327 76 R C -0.492 175.769 176.300 -0.064 0.000 1.137 76 R CA -0.559 55.460 56.100 -0.134 0.000 1.020 76 R CB -0.134 30.106 30.300 -0.101 0.000 1.110 76 R HN 0.249 nan 8.270 nan 0.000 0.499 77 c N 2.852 121.434 118.600 -0.031 0.000 2.634 77 c HA 0.042 4.610 4.570 -0.004 0.000 0.418 77 c C 1.434 175.552 174.090 0.047 0.000 1.373 77 c CA -0.054 56.303 56.329 0.045 0.000 1.756 77 c CB 0.051 42.619 42.510 0.097 0.000 2.589 77 c HN 0.760 nan 8.230 nan 0.000 0.602 78 K N 1.069 121.493 120.400 0.041 0.000 2.380 78 K HA 0.201 4.519 4.320 -0.004 0.000 0.198 78 K C 0.816 177.394 176.600 -0.038 0.000 1.070 78 K CA 0.437 56.724 56.287 0.000 0.000 1.040 78 K CB 0.248 32.739 32.500 -0.017 0.000 0.903 78 K HN 0.528 nan 8.250 nan 0.000 0.549 79 R N -0.500 120.006 120.500 0.011 0.000 2.888 79 R HA 0.367 4.705 4.340 -0.004 0.000 0.264 79 R C -0.612 175.731 176.300 0.073 0.000 1.045 79 R CA -0.893 55.155 56.100 -0.087 0.000 0.962 79 R CB 0.481 30.752 30.300 -0.048 0.000 1.210 79 R HN -0.136 nan 8.270 nan 0.000 0.479 80 F N 0.030 119.988 119.950 0.014 0.000 2.490 80 F HA 0.296 4.821 4.527 -0.004 0.000 0.336 80 F C 1.606 177.268 175.800 -0.230 0.000 1.178 80 F CA 0.070 57.930 58.000 -0.233 0.000 1.301 80 F CB 0.136 38.937 39.000 -0.332 0.000 1.175 80 F HN 0.509 nan 8.300 nan 0.000 0.593 81 G N 0.645 109.202 108.800 -0.406 0.000 2.476 81 G HA2 0.385 4.343 3.960 -0.004 0.000 0.286 81 G HA3 0.385 4.343 3.960 -0.004 0.000 0.286 81 G C -0.662 174.133 174.900 -0.174 0.000 1.177 81 G CA -0.946 44.062 45.100 -0.153 0.000 0.870 81 G HN 0.630 nan 8.290 nan 0.000 0.528 82 R N 1.654 122.134 120.500 -0.033 0.000 2.370 82 R HA 0.209 4.547 4.340 -0.004 0.000 0.309 82 R C -2.159 174.098 176.300 -0.072 0.000 1.059 82 R CA -1.023 55.050 56.100 -0.044 0.000 0.981 82 R CB 0.365 30.664 30.300 -0.001 0.000 0.972 82 R HN 0.213 nan 8.270 nan 0.000 0.437 83 P HA 0.007 nan 4.420 nan 0.000 0.268 83 P C -2.511 174.767 177.300 -0.036 0.000 1.208 83 P CA -0.808 62.243 63.100 -0.082 0.000 0.777 83 P CB 0.207 31.855 31.700 -0.086 0.000 0.875 84 P HA 0.166 nan 4.420 nan 0.000 0.286 84 P C -1.021 176.278 177.300 -0.002 0.000 1.269 84 P CA -0.051 63.057 63.100 0.014 0.000 0.787 84 P CB 0.543 32.297 31.700 0.090 0.000 0.920 85 T N -1.417 113.111 114.554 -0.044 0.000 3.031 85 T HA 0.307 4.654 4.350 -0.004 0.000 0.305 85 T C -0.192 174.479 174.700 -0.049 0.000 0.985 85 T CA -0.627 61.437 62.100 -0.060 0.000 1.008 85 T CB -0.013 68.713 68.868 -0.235 0.000 1.005 85 T HN 0.192 nan 8.240 nan 0.000 0.444 86 T N 4.671 119.196 114.554 -0.047 0.000 2.888 86 T HA 0.384 4.732 4.350 -0.004 0.000 0.301 86 T C 0.101 174.848 174.700 0.078 0.000 1.001 86 T CA -0.321 61.774 62.100 -0.009 0.000 1.147 86 T CB 0.030 68.800 68.868 -0.162 0.000 0.931 86 T HN 0.540 nan 8.240 nan 0.000 0.541 87 L N 2.537 123.801 121.223 0.068 0.000 2.325 87 L HA 0.603 4.941 4.340 -0.004 0.000 0.281 87 L C 0.353 177.281 176.870 0.097 0.000 1.004 87 L CA -1.171 53.702 54.840 0.054 0.000 0.823 87 L CB 1.419 43.419 42.059 -0.099 0.000 1.236 87 L HN 0.694 nan 8.230 nan 0.000 0.415 88 A N 3.901 126.770 122.820 0.082 0.000 2.302 88 A HA 0.526 4.844 4.320 -0.004 0.000 0.295 88 A C -0.240 177.379 177.584 0.059 0.000 1.235 88 A CA -0.309 51.709 52.037 -0.031 0.000 0.876 88 A CB 0.141 18.837 19.000 -0.507 0.000 1.133 88 A HN 0.756 nan 8.150 nan 0.000 0.533 89 E N 1.341 121.688 120.200 0.246 0.000 2.212 89 E HA 0.671 5.019 4.350 -0.004 0.000 0.268 89 E C -1.386 175.429 176.600 0.358 0.000 0.902 89 E CA -0.435 56.015 56.400 0.083 0.000 0.779 89 E CB 2.086 31.767 29.700 -0.030 0.000 1.172 89 E HN 0.641 nan 8.360 nan 0.000 0.409 90 F N -1.618 118.438 119.950 0.177 0.000 2.628 90 F HA 0.604 5.129 4.527 -0.002 0.000 0.309 90 F C -0.911 174.984 175.800 0.159 0.000 1.108 90 F CA -0.937 57.190 58.000 0.211 0.000 0.971 90 F CB 1.525 40.702 39.000 0.295 0.000 1.279 90 F HN 0.106 nan 8.300 nan 0.000 0.441 91 S N 3.255 119.164 115.700 0.348 0.000 2.605 91 S HA 0.765 5.233 4.470 -0.004 0.000 0.308 91 S C -0.895 173.914 174.600 0.348 0.000 1.113 91 S CA -0.691 57.680 58.200 0.284 0.000 1.049 91 S CB 1.292 64.609 63.200 0.195 0.000 1.001 91 S HN 0.623 nan 8.310 nan 0.000 0.480 92 L N 2.681 124.090 121.223 0.310 0.000 2.331 92 L HA 0.549 4.887 4.340 -0.004 0.000 0.275 92 L C 0.012 176.987 176.870 0.176 0.000 1.022 92 L CA -1.037 53.963 54.840 0.266 0.000 0.812 92 L CB 0.732 42.970 42.059 0.298 0.000 1.257 92 L HN 0.738 nan 8.230 nan 0.000 0.435 93 N N 1.185 119.966 118.700 0.135 0.000 2.714 93 N HA -0.176 4.562 4.740 -0.004 0.000 0.253 93 N C -0.903 174.634 175.510 0.046 0.000 1.024 93 N CA 0.331 53.427 53.050 0.076 0.000 0.726 93 N CB -0.872 37.645 38.487 0.051 0.000 0.908 93 N HN 0.508 nan 8.380 nan 0.000 0.542 94 Q N 0.795 120.673 119.800 0.131 0.000 2.430 94 Q HA 0.194 4.531 4.340 -0.004 0.000 0.245 94 Q C -0.200 175.930 176.000 0.218 0.000 1.021 94 Q CA -0.430 55.440 55.803 0.112 0.000 0.867 94 Q CB 0.107 29.031 28.738 0.309 0.000 1.210 94 Q HN 0.444 nan 8.270 nan 0.000 0.487 95 Y N 0.875 121.250 120.300 0.126 0.000 3.168 95 Y HA -0.304 4.244 4.550 -0.004 0.000 0.207 95 Y C 1.321 177.278 175.900 0.095 0.000 1.280 95 Y CA 1.130 59.290 58.100 0.100 0.000 1.235 95 Y CB -2.002 36.515 38.460 0.096 0.000 1.370 95 Y HN 0.924 nan 8.280 nan 0.000 0.537 96 G N -1.819 107.064 108.800 0.140 0.000 2.175 96 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.244 96 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.244 96 G C 0.195 175.129 174.900 0.057 0.000 0.982 96 G CA 0.191 45.346 45.100 0.090 0.000 0.641 96 G HN 0.291 nan 8.290 nan 0.000 0.527 97 K N 0.324 120.767 120.400 0.072 0.000 2.443 97 K HA 0.620 4.938 4.320 -0.004 0.000 0.251 97 K C -1.349 175.185 176.600 -0.111 0.000 0.972 97 K CA -0.818 55.422 56.287 -0.078 0.000 0.833 97 K CB 1.716 34.088 32.500 -0.213 0.000 1.317 97 K HN 0.069 nan 8.250 nan 0.000 0.441 98 D N 0.535 120.802 120.400 -0.222 0.000 2.181 98 D HA 0.396 5.033 4.640 -0.004 0.000 0.248 98 D C -0.858 175.205 176.300 -0.395 0.000 1.020 98 D CA -0.043 53.902 54.000 -0.093 0.000 0.891 98 D CB 0.770 41.634 40.800 0.107 0.000 1.187 98 D HN 0.225 nan 8.370 nan 0.000 0.443 99 Y N 0.599 120.981 120.300 0.138 0.000 2.338 99 Y HA 0.437 4.985 4.550 -0.003 0.000 0.333 99 Y C 0.095 176.065 175.900 0.116 0.000 0.968 99 Y CA -1.031 57.135 58.100 0.111 0.000 1.123 99 Y CB 1.307 39.833 38.460 0.110 0.000 1.165 99 Y HN 0.216 nan 8.280 nan 0.000 0.452 100 I N 0.347 121.014 120.570 0.161 0.000 2.689 100 I HA 0.951 5.119 4.170 -0.004 0.000 0.299 100 I C -1.434 174.782 176.117 0.165 0.000 1.059 100 I CA -0.774 60.577 61.300 0.085 0.000 1.055 100 I CB 2.591 40.303 38.000 -0.480 0.000 1.243 100 I HN 0.643 nan 8.210 nan 0.000 0.425 101 D N 3.722 124.310 120.400 0.313 0.000 2.639 101 D HA 0.577 5.215 4.640 -0.004 0.000 0.271 101 D C -1.335 175.227 176.300 0.437 0.000 1.254 101 D CA -0.644 53.566 54.000 0.350 0.000 0.810 101 D CB 1.675 42.754 40.800 0.466 0.000 1.351 101 D HN 0.609 nan 8.370 nan 0.000 0.427 102 I N 0.421 121.218 120.570 0.377 0.000 2.493 102 I HA 0.543 4.711 4.170 -0.004 0.000 0.298 102 I C -0.552 175.757 176.117 0.321 0.000 0.998 102 I CA -0.799 60.697 61.300 0.327 0.000 1.137 102 I CB 1.940 40.119 38.000 0.298 0.000 1.310 102 I HN 0.407 nan 8.210 nan 0.000 0.445 103 S N 3.575 119.406 115.700 0.219 0.000 2.521 103 S HA 0.429 4.896 4.470 -0.004 0.000 0.295 103 S C -0.159 174.503 174.600 0.104 0.000 1.098 103 S CA -0.650 57.654 58.200 0.174 0.000 0.999 103 S CB 1.053 64.257 63.200 0.007 0.000 1.034 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 N N 3.532 122.279 118.700 0.079 0.000 2.214 104 N HA 0.303 5.041 4.740 -0.004 0.000 0.214 104 N C 1.057 176.410 175.510 -0.261 0.000 1.132 104 N CA 0.032 53.044 53.050 -0.063 0.000 0.856 104 N CB 0.169 38.613 38.487 -0.071 0.000 1.020 104 N HN 0.581 nan 8.380 nan 0.000 0.509 105 I N 0.628 121.117 120.570 -0.135 0.000 2.454 105 I HA -0.190 3.978 4.170 -0.004 0.000 0.254 105 I C 1.314 177.331 176.117 -0.167 0.000 1.156 105 I CA 1.128 62.346 61.300 -0.136 0.000 1.433 105 I CB 0.116 38.059 38.000 -0.096 0.000 1.082 105 I HN 0.049 nan 8.210 nan 0.000 0.432 106 K N 1.412 121.706 120.400 -0.176 0.000 2.570 106 K HA 0.340 4.657 4.320 -0.004 0.000 0.210 106 K C 0.481 177.005 176.600 -0.128 0.000 1.048 106 K CA 0.327 56.516 56.287 -0.164 0.000 1.167 106 K CB 0.236 32.608 32.500 -0.213 0.000 0.892 106 K HN 0.358 nan 8.250 nan 0.000 0.480 107 G N 1.502 110.204 108.800 -0.164 0.000 2.725 107 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.220 107 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.220 107 G C -1.156 173.848 174.900 0.174 0.000 1.357 107 G CA -0.684 44.401 45.100 -0.025 0.000 0.866 107 G HN 0.219 nan 8.290 nan 0.000 0.548 108 F N 1.626 121.696 119.950 0.199 0.000 2.561 108 F HA 0.651 5.176 4.527 -0.004 0.000 0.313 108 F C 0.702 176.616 175.800 0.191 0.000 1.126 108 F CA -0.189 57.951 58.000 0.234 0.000 0.918 108 F CB 1.766 40.996 39.000 0.383 0.000 1.199 108 F HN 0.686 nan 8.300 nan 0.000 0.444 109 N N 3.012 121.554 118.700 -0.264 0.000 2.529 109 N HA 0.182 4.920 4.740 -0.004 0.000 0.231 109 N C -1.146 174.210 175.510 -0.257 0.000 1.072 109 N CA 0.357 53.341 53.050 -0.109 0.000 0.854 109 N CB 0.911 39.386 38.487 -0.019 0.000 1.465 109 N HN 0.233 nan 8.380 nan 0.000 0.452 110 V N 2.787 122.365 119.914 -0.560 0.000 2.709 110 V HA 0.511 4.629 4.120 -0.004 0.000 0.308 110 V C -2.548 173.326 176.094 -0.366 0.000 1.062 110 V CA -1.714 60.443 62.300 -0.238 0.000 0.901 110 V CB 2.701 34.496 31.823 -0.047 0.000 1.003 110 V HN 0.074 nan 8.190 nan 0.000 0.425 111 P HA 0.335 nan 4.420 nan 0.000 0.272 111 P C -0.991 176.471 177.300 0.270 0.000 1.223 111 P CA -0.208 63.091 63.100 0.332 0.000 0.784 111 P CB 0.771 32.723 31.700 0.420 0.000 0.923 112 M N -0.360 119.400 119.600 0.268 0.000 2.413 112 M HA 0.532 5.010 4.480 -0.004 0.000 0.287 112 M C -1.549 174.858 176.300 0.178 0.000 1.186 112 M CA -0.750 54.677 55.300 0.212 0.000 0.927 112 M CB 2.968 35.700 32.600 0.220 0.000 1.715 112 M HN 0.070 nan 8.290 nan 0.000 0.478 113 D N 2.160 122.632 120.400 0.120 0.000 2.362 113 D HA 0.499 5.137 4.640 -0.004 0.000 0.247 113 D C -2.040 174.378 176.300 0.198 0.000 1.050 113 D CA -0.195 53.891 54.000 0.143 0.000 0.839 113 D CB 2.170 43.029 40.800 0.098 0.000 1.283 113 D HN 0.611 nan 8.370 nan 0.000 0.477 114 F N 2.820 122.798 119.950 0.046 0.000 2.500 114 F HA 0.410 4.935 4.527 -0.004 0.000 0.349 114 F C -1.378 174.462 175.800 0.066 0.000 1.127 114 F CA -1.008 57.022 58.000 0.050 0.000 0.998 114 F CB 0.986 40.035 39.000 0.082 0.000 1.237 114 F HN 0.087 nan 8.300 nan 0.000 0.439 115 S N 6.971 122.802 115.700 0.218 0.000 2.548 115 S HA 0.629 5.097 4.470 -0.004 0.000 0.286 115 S C -2.834 171.809 174.600 0.071 0.000 1.098 115 S CA -1.309 56.920 58.200 0.048 0.000 0.930 115 S CB 2.816 66.038 63.200 0.038 0.000 1.070 115 S HN 0.397 nan 8.310 nan 0.000 0.480 116 P HA 0.164 nan 4.420 nan 0.000 0.271 116 P C 0.348 177.523 177.300 -0.208 0.000 1.218 116 P CA -0.184 62.778 63.100 -0.230 0.000 0.780 116 P CB 0.449 31.993 31.700 -0.259 0.000 0.901 117 T N -2.550 111.828 114.554 -0.294 0.000 3.069 117 T HA 0.133 4.481 4.350 -0.004 0.000 0.252 117 T C 0.750 175.327 174.700 -0.206 0.000 1.053 117 T CA 0.084 62.063 62.100 -0.202 0.000 0.964 117 T CB -0.601 68.157 68.868 -0.184 0.000 1.005 117 T HN 0.554 nan 8.240 nan 0.000 0.532 118 T N -0.620 113.774 114.554 -0.267 0.000 2.910 118 T HA 0.645 4.993 4.350 -0.004 0.000 0.287 118 T C -0.200 174.388 174.700 -0.187 0.000 1.050 118 T CA -1.230 60.737 62.100 -0.221 0.000 1.011 118 T CB 1.817 70.529 68.868 -0.260 0.000 1.195 118 T HN 0.136 nan 8.240 nan 0.000 0.540 119 R N -0.492 119.921 120.500 -0.144 0.000 2.615 119 R HA 0.506 4.844 4.340 -0.004 0.000 0.270 119 R C 1.245 177.478 176.300 -0.112 0.000 1.081 119 R CA 0.528 56.561 56.100 -0.111 0.000 1.154 119 R CB 0.303 30.552 30.300 -0.086 0.000 1.063 119 R HN 1.179 nan 8.270 nan 0.000 0.519 120 G N -0.443 108.304 108.800 -0.088 0.000 2.192 120 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.193 120 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.193 120 G C -0.152 174.705 174.900 -0.072 0.000 0.999 120 G CA -0.259 44.796 45.100 -0.076 0.000 0.659 120 G HN 0.868 nan 8.290 nan 0.000 0.503 121 c N -1.125 117.429 118.600 -0.076 0.000 3.306 121 c HA 0.882 5.450 4.570 -0.004 0.000 0.335 121 c C 0.029 174.083 174.090 -0.059 0.000 1.382 121 c CA -0.680 55.611 56.329 -0.063 0.000 1.254 121 c CB 1.045 43.514 42.510 -0.068 0.000 1.555 121 c HN 1.166 nan 8.230 nan 0.000 0.463 122 R N 1.548 122.020 120.500 -0.046 0.000 2.596 122 R HA 0.781 5.119 4.340 -0.004 0.000 0.267 122 R C 0.262 176.535 176.300 -0.046 0.000 1.026 122 R CA 0.221 56.298 56.100 -0.038 0.000 1.087 122 R CB 0.655 30.941 30.300 -0.023 0.000 1.132 122 R HN 1.268 nan 8.270 nan 0.000 0.531 123 G N -0.029 108.751 108.800 -0.033 0.000 2.522 123 G HA2 0.479 4.436 3.960 -0.004 0.000 0.304 123 G HA3 0.479 4.436 3.960 -0.004 0.000 0.304 123 G C -0.534 174.363 174.900 -0.004 0.000 1.210 123 G CA -0.624 44.456 45.100 -0.033 0.000 0.960 123 G HN 0.610 nan 8.290 nan 0.000 0.497 124 V N -2.232 117.697 119.914 0.025 0.000 2.864 124 V HA 0.916 5.034 4.120 -0.004 0.000 0.314 124 V C -0.401 175.773 176.094 0.133 0.000 1.073 124 V CA -1.331 61.015 62.300 0.078 0.000 0.956 124 V CB 1.910 33.792 31.823 0.098 0.000 1.023 124 V HN 0.939 nan 8.190 nan 0.000 0.435 125 R N 1.512 122.089 120.500 0.128 0.000 2.584 125 R HA 0.714 5.051 4.340 -0.004 0.000 0.276 125 R C -1.950 174.445 176.300 0.159 0.000 1.046 125 R CA -0.365 55.823 56.100 0.147 0.000 0.906 125 R CB 1.983 32.350 30.300 0.112 0.000 1.215 125 R HN 1.060 nan 8.270 nan 0.000 0.449 126 c N 4.065 122.791 118.600 0.210 0.000 2.534 126 c HA 0.733 5.301 4.570 -0.004 0.000 0.309 126 c C 0.324 174.599 174.090 0.309 0.000 1.072 126 c CA 0.015 56.490 56.329 0.245 0.000 1.441 126 c CB 0.225 42.928 42.510 0.322 0.000 1.906 126 c HN 0.878 nan 8.230 nan 0.000 0.429 127 A N 3.691 126.640 122.820 0.215 0.000 2.545 127 A HA 0.716 5.033 4.320 -0.004 0.000 0.263 127 A C 1.028 178.712 177.584 0.166 0.000 1.202 127 A CA 0.614 52.785 52.037 0.222 0.000 0.959 127 A CB -0.124 18.972 19.000 0.160 0.000 1.124 127 A HN 1.273 nan 8.150 nan 0.000 0.543 128 A N 0.091 122.958 122.820 0.078 0.000 2.386 128 A HA 0.399 4.717 4.320 -0.004 0.000 0.246 128 A C 0.116 177.671 177.584 -0.048 0.000 1.089 128 A CA 0.075 52.105 52.037 -0.012 0.000 0.790 128 A CB 0.052 18.994 19.000 -0.097 0.000 1.042 128 A HN 0.174 nan 8.150 nan 0.000 0.497 129 D N 1.216 121.596 120.400 -0.033 0.000 2.688 129 D HA 0.196 4.834 4.640 -0.004 0.000 0.228 129 D C 0.937 177.179 176.300 -0.096 0.000 1.116 129 D CA 0.071 54.070 54.000 -0.001 0.000 1.023 129 D CB -0.656 40.172 40.800 0.047 0.000 1.100 129 D HN 0.422 nan 8.370 nan 0.000 0.487 130 I N 0.627 120.971 120.570 -0.376 0.000 2.315 130 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 130 I C 2.116 178.207 176.117 -0.043 0.000 1.117 130 I CA 0.461 61.512 61.300 -0.415 0.000 1.404 130 I CB 0.178 37.514 38.000 -1.107 0.000 1.071 130 I HN 0.193 nan 8.210 nan 0.000 0.419 131 V N 0.881 120.839 119.914 0.073 0.000 2.295 131 V HA -0.208 3.909 4.120 -0.004 0.000 0.246 131 V C 2.610 178.759 176.094 0.091 0.000 1.049 131 V CA 2.173 64.576 62.300 0.171 0.000 1.024 131 V CB -1.422 30.550 31.823 0.249 0.000 0.648 131 V HN 0.556 nan 8.190 nan 0.000 0.447 132 G N -0.837 108.011 108.800 0.081 0.000 2.422 132 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.218 132 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.218 132 G C 1.408 176.331 174.900 0.038 0.000 1.146 132 G CA 0.542 45.675 45.100 0.055 0.000 0.769 132 G HN 0.502 nan 8.290 nan 0.000 0.547 133 Q N -0.648 119.191 119.800 0.064 0.000 2.360 133 Q HA 0.099 4.437 4.340 -0.004 0.000 0.202 133 Q C 0.979 176.958 176.000 -0.035 0.000 0.915 133 Q CA -0.351 55.502 55.803 0.083 0.000 0.943 133 Q CB -0.324 28.526 28.738 0.188 0.000 1.064 133 Q HN 0.388 nan 8.270 nan 0.000 0.511 134 c N 3.871 122.417 118.600 -0.090 0.000 2.538 134 c HA 0.063 4.631 4.570 -0.004 0.000 0.408 134 c C -1.902 171.905 174.090 -0.472 0.000 1.421 134 c CA -1.124 54.968 56.329 -0.395 0.000 1.642 134 c CB -0.186 42.243 42.510 -0.136 0.000 2.553 134 c HN 0.188 nan 8.230 nan 0.000 0.604 135 P HA 0.117 nan 4.420 nan 0.000 0.266 135 P C 0.368 177.560 177.300 -0.180 0.000 1.195 135 P CA 0.666 63.547 63.100 -0.365 0.000 0.768 135 P CB 0.485 32.014 31.700 -0.285 0.000 0.838 136 A N 4.591 127.354 122.820 -0.094 0.000 1.927 136 A HA -0.282 4.035 4.320 -0.004 0.000 0.220 136 A C 1.782 179.343 177.584 -0.038 0.000 1.185 136 A CA 1.813 53.819 52.037 -0.052 0.000 0.639 136 A CB -0.995 17.992 19.000 -0.021 0.000 0.820 136 A HN 0.558 nan 8.150 nan 0.000 0.451 137 K N -0.807 119.597 120.400 0.007 0.000 2.365 137 K HA 0.129 4.447 4.320 -0.004 0.000 0.199 137 K C 1.260 177.785 176.600 -0.125 0.000 1.045 137 K CA 0.708 57.005 56.287 0.017 0.000 0.962 137 K CB -0.141 32.492 32.500 0.221 0.000 0.759 137 K HN 0.507 nan 8.250 nan 0.000 0.469 138 L N 0.422 121.554 121.223 -0.152 0.000 2.616 138 L HA 0.085 4.423 4.340 -0.004 0.000 0.229 138 L C 0.107 176.916 176.870 -0.102 0.000 1.110 138 L CA -0.043 54.688 54.840 -0.182 0.000 0.884 138 L CB 0.114 42.070 42.059 -0.172 0.000 1.115 138 L HN -0.037 nan 8.230 nan 0.000 0.481 139 K N 1.898 122.244 120.400 -0.089 0.000 2.451 139 K HA 0.234 4.552 4.320 -0.004 0.000 0.280 139 K C 0.236 176.809 176.600 -0.046 0.000 1.020 139 K CA -0.234 56.023 56.287 -0.050 0.000 1.008 139 K CB 0.841 33.312 32.500 -0.047 0.000 0.917 139 K HN 0.046 nan 8.250 nan 0.000 0.478 140 A N 5.609 128.419 122.820 -0.017 0.000 2.269 140 A HA 0.274 4.592 4.320 -0.004 0.000 0.302 140 A C -1.771 175.800 177.584 -0.022 0.000 1.266 140 A CA -1.543 50.479 52.037 -0.024 0.000 0.894 140 A CB 0.427 19.425 19.000 -0.003 0.000 1.147 140 A HN 0.518 nan 8.150 nan 0.000 0.537 141 P HA -0.124 nan 4.420 nan 0.000 0.218 141 P C 1.543 178.826 177.300 -0.028 0.000 1.148 141 P CA 1.767 64.849 63.100 -0.031 0.000 0.822 141 P CB 0.277 31.955 31.700 -0.036 0.000 0.784 142 G N -1.525 107.258 108.800 -0.029 0.000 2.679 142 G HA2 0.326 4.284 3.960 -0.004 0.000 0.212 142 G HA3 0.326 4.284 3.960 -0.004 0.000 0.212 142 G C 0.557 175.444 174.900 -0.022 0.000 1.137 142 G CA 0.457 45.540 45.100 -0.029 0.000 0.787 142 G HN 0.600 nan 8.290 nan 0.000 0.534 143 G N -2.134 106.659 108.800 -0.011 0.000 2.742 143 G HA2 0.538 4.495 3.960 -0.004 0.000 0.686 143 G HA3 0.538 4.495 3.960 -0.004 0.000 0.686 143 G C 0.231 175.150 174.900 0.033 0.000 1.220 143 G CA -0.039 45.062 45.100 0.001 0.000 0.783 143 G HN 2.061 nan 8.290 nan 0.000 0.646 144 G N -1.196 107.646 108.800 0.071 0.000 2.685 144 G HA2 0.291 4.249 3.960 -0.004 0.000 0.387 144 G HA3 0.291 4.249 3.960 -0.004 0.000 0.387 144 G C 0.201 175.198 174.900 0.162 0.000 1.324 144 G CA 0.480 45.667 45.100 0.145 0.000 0.878 144 G HN 2.484 nan 8.290 nan 0.000 0.527 145 c N 1.652 120.410 118.600 0.264 0.000 2.321 145 c HA 0.638 5.206 4.570 -0.004 0.000 0.323 145 c C 0.299 174.584 174.090 0.324 0.000 1.191 145 c CA -1.320 55.169 56.329 0.267 0.000 1.455 145 c CB -0.739 41.973 42.510 0.336 0.000 2.083 145 c HN 0.701 nan 8.230 nan 0.000 0.442 146 N N 3.784 122.584 118.700 0.167 0.000 2.479 146 N HA 0.131 4.869 4.740 -0.004 0.000 0.257 146 N C -0.032 175.582 175.510 0.174 0.000 1.232 146 N CA 0.378 53.486 53.050 0.097 0.000 0.920 146 N CB 0.887 39.347 38.487 -0.046 0.000 1.105 146 N HN 0.782 nan 8.380 nan 0.000 0.444 147 D N -0.429 119.985 120.400 0.023 0.000 2.360 147 D HA 0.093 4.731 4.640 -0.004 0.000 0.242 147 D C 0.525 176.768 176.300 -0.095 0.000 1.184 147 D CA -0.492 53.470 54.000 -0.063 0.000 0.930 147 D CB 0.880 41.577 40.800 -0.172 0.000 1.161 147 D HN 0.406 nan 8.370 nan 0.000 0.447 148 A N 1.150 123.887 122.820 -0.139 0.000 2.014 148 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 148 A C 2.356 179.863 177.584 -0.128 0.000 1.163 148 A CA 1.141 52.964 52.037 -0.356 0.000 0.652 148 A CB -0.967 17.508 19.000 -0.874 0.000 0.808 148 A HN 0.776 nan 8.150 nan 0.000 0.449 149 c N -0.977 117.636 118.600 0.021 0.000 2.432 149 c HA -0.098 4.470 4.570 -0.004 0.000 0.277 149 c C 2.859 176.979 174.090 0.051 0.000 1.249 149 c CA 2.069 58.483 56.329 0.142 0.000 1.725 149 c CB -1.437 41.145 42.510 0.120 0.000 2.028 149 c HN 0.578 nan 8.230 nan 0.000 0.477 150 T N 0.684 115.219 114.554 -0.031 0.000 2.665 150 T HA -0.172 4.176 4.350 -0.004 0.000 0.268 150 T C 1.753 176.373 174.700 -0.134 0.000 1.035 150 T CA 2.167 64.224 62.100 -0.072 0.000 1.151 150 T CB -0.341 68.475 68.868 -0.087 0.000 0.862 150 T HN 0.483 nan 8.240 nan 0.000 0.438 151 V N -0.128 119.637 119.914 -0.248 0.000 2.323 151 V HA -0.010 4.108 4.120 -0.004 0.000 0.244 151 V C 1.852 177.615 176.094 -0.552 0.000 1.041 151 V CA 1.583 63.568 62.300 -0.525 0.000 1.025 151 V CB -0.494 30.790 31.823 -0.897 0.000 0.656 151 V HN 0.422 nan 8.190 nan 0.000 0.451 152 F N -1.511 118.442 119.950 0.005 0.000 2.694 152 F HA 0.305 4.829 4.527 -0.004 0.000 0.292 152 F C 1.113 176.996 175.800 0.139 0.000 1.121 152 F CA -0.392 57.676 58.000 0.114 0.000 1.352 152 F CB 0.044 39.206 39.000 0.271 0.000 1.107 152 F HN -0.019 nan 8.300 nan 0.000 0.597 153 Q N 1.588 121.552 119.800 0.273 0.000 2.451 153 Q HA -0.176 4.162 4.340 -0.004 0.000 0.305 153 Q C 0.116 176.224 176.000 0.179 0.000 1.345 153 Q CA 1.145 57.055 55.803 0.178 0.000 0.854 153 Q CB -2.440 26.358 28.738 0.100 0.000 1.162 153 Q HN 0.521 nan 8.270 nan 0.000 0.440 154 T N -5.046 109.644 114.554 0.226 0.000 2.945 154 T HA 0.500 4.847 4.350 -0.004 0.000 0.286 154 T C 1.096 175.828 174.700 0.053 0.000 1.025 154 T CA -0.038 62.117 62.100 0.091 0.000 1.039 154 T CB 2.113 70.959 68.868 -0.037 0.000 1.068 154 T HN 0.063 nan 8.240 nan 0.000 0.497 155 S N 0.016 115.720 115.700 0.007 0.000 2.387 155 S HA -0.179 4.288 4.470 -0.004 0.000 0.230 155 S C 1.841 176.436 174.600 -0.008 0.000 1.035 155 S CA 1.925 60.129 58.200 0.006 0.000 1.014 155 S CB -0.649 62.548 63.200 -0.006 0.000 0.836 155 S HN 0.868 nan 8.310 nan 0.000 0.466 156 E N -0.187 119.954 120.200 -0.099 0.000 2.072 156 E HA -0.089 4.259 4.350 -0.004 0.000 0.191 156 E C 1.611 178.187 176.600 -0.041 0.000 0.985 156 E CA 1.557 57.872 56.400 -0.142 0.000 0.801 156 E CB -0.402 29.109 29.700 -0.315 0.000 0.750 156 E HN 0.698 nan 8.360 nan 0.000 0.452 157 Y N -0.888 119.468 120.300 0.093 0.000 2.337 157 Y HA -0.037 4.511 4.550 -0.004 0.000 0.293 157 Y C 2.380 178.349 175.900 0.116 0.000 1.123 157 Y CA 0.579 58.754 58.100 0.126 0.000 1.201 157 Y CB -0.490 38.070 38.460 0.167 0.000 1.011 157 Y HN 0.190 nan 8.280 nan 0.000 0.545 158 c N -2.415 116.325 118.600 0.234 0.000 2.618 158 c HA 0.180 4.748 4.570 -0.004 0.000 0.264 158 c C 1.568 175.725 174.090 0.111 0.000 1.334 158 c CA -0.453 55.965 56.329 0.149 0.000 1.731 158 c CB -1.454 41.124 42.510 0.113 0.000 1.852 158 c HN 0.710 nan 8.230 nan 0.000 0.566 159 c N 2.085 120.756 118.600 0.118 0.000 4.235 159 c HA -0.211 4.357 4.570 -0.004 0.000 0.301 159 c C 1.781 175.907 174.090 0.060 0.000 1.409 159 c CA 1.003 57.392 56.329 0.099 0.000 2.024 159 c CB -2.760 39.827 42.510 0.128 0.000 1.286 159 c HN 0.780 nan 8.230 nan 0.000 0.746 160 T N 0.243 114.826 114.554 0.049 0.000 2.720 160 T HA -0.213 4.135 4.350 -0.004 0.000 0.268 160 T C 1.670 176.384 174.700 0.025 0.000 1.037 160 T CA 2.458 64.578 62.100 0.033 0.000 1.144 160 T CB -0.247 68.639 68.868 0.030 0.000 0.864 160 T HN 0.986 nan 8.240 nan 0.000 0.444 161 T N -1.403 113.166 114.554 0.025 0.000 3.081 161 T HA 0.388 4.736 4.350 -0.004 0.000 0.255 161 T C 1.820 176.533 174.700 0.022 0.000 1.113 161 T CA 0.761 62.872 62.100 0.019 0.000 1.082 161 T CB -0.141 68.737 68.868 0.015 0.000 0.939 161 T HN 0.563 nan 8.240 nan 0.000 0.506 162 G N 1.637 110.455 108.800 0.031 0.000 2.159 162 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.256 162 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.256 162 G C -0.005 174.921 174.900 0.044 0.000 0.977 162 G CA 0.332 45.452 45.100 0.034 0.000 0.652 162 G HN 0.854 nan 8.290 nan 0.000 0.531 163 K N 0.299 120.727 120.400 0.046 0.000 2.579 163 K HA 0.570 4.888 4.320 -0.004 0.000 0.225 163 K C 0.153 176.788 176.600 0.058 0.000 0.992 163 K CA -0.210 56.106 56.287 0.048 0.000 1.018 163 K CB 0.215 32.732 32.500 0.029 0.000 1.249 163 K HN 0.721 nan 8.250 nan 0.000 0.489 164 c N -0.072 118.589 118.600 0.100 0.000 3.080 164 c HA 0.961 5.529 4.570 -0.004 0.000 0.307 164 c C 0.381 174.560 174.090 0.148 0.000 1.311 164 c CA -0.659 55.735 56.329 0.108 0.000 1.533 164 c CB 0.923 43.525 42.510 0.154 0.000 1.970 164 c HN 0.784 nan 8.230 nan 0.000 0.467 165 G N 0.277 109.101 108.800 0.039 0.000 2.735 165 G HA2 0.864 4.821 3.960 -0.004 0.000 0.301 165 G HA3 0.864 4.821 3.960 -0.004 0.000 0.301 165 G C -3.041 171.600 174.900 -0.432 0.000 1.279 165 G CA -1.370 43.706 45.100 -0.041 0.000 1.019 165 G HN 0.774 nan 8.290 nan 0.000 0.497 166 P HA 0.267 nan 4.420 nan 0.000 0.272 166 P C -0.077 177.048 177.300 -0.293 0.000 1.230 166 P CA 0.104 62.761 63.100 -0.738 0.000 0.788 166 P CB 1.106 32.608 31.700 -0.330 0.000 0.949 167 T N -3.664 110.796 114.554 -0.156 0.000 2.887 167 T HA 0.268 4.616 4.350 -0.004 0.000 0.292 167 T C 1.014 175.720 174.700 0.010 0.000 1.087 167 T CA -0.669 61.435 62.100 0.006 0.000 1.009 167 T CB 1.595 70.613 68.868 0.250 0.000 1.203 167 T HN 0.393 nan 8.240 nan 0.000 0.518 168 E N -0.503 119.656 120.200 -0.069 0.000 2.085 168 E HA -0.188 4.160 4.350 -0.004 0.000 0.194 168 E C 1.108 177.671 176.600 -0.061 0.000 0.994 168 E CA 1.616 57.929 56.400 -0.144 0.000 0.801 168 E CB -0.244 29.265 29.700 -0.318 0.000 0.743 168 E HN 0.708 nan 8.360 nan 0.000 0.453 169 Y N 0.433 120.809 120.300 0.126 0.000 2.163 169 Y HA -0.173 4.374 4.550 -0.004 0.000 0.288 169 Y C 2.912 179.029 175.900 0.361 0.000 1.136 169 Y CA 1.306 59.516 58.100 0.184 0.000 1.147 169 Y CB -0.895 37.612 38.460 0.079 0.000 0.987 169 Y HN 0.165 nan 8.280 nan 0.000 0.509 170 S N 0.405 116.361 115.700 0.427 0.000 2.382 170 S HA -0.202 4.266 4.470 -0.004 0.000 0.228 170 S C 1.996 176.807 174.600 0.352 0.000 1.027 170 S CA 1.100 59.547 58.200 0.411 0.000 0.991 170 S CB -0.466 62.870 63.200 0.226 0.000 0.823 170 S HN 0.418 nan 8.310 nan 0.000 0.469 171 R N -0.244 120.389 120.500 0.222 0.000 2.152 171 R HA 0.026 4.364 4.340 -0.004 0.000 0.232 171 R C 2.104 178.496 176.300 0.153 0.000 1.117 171 R CA 1.404 57.594 56.100 0.151 0.000 0.981 171 R CB -0.533 29.816 30.300 0.081 0.000 0.870 171 R HN 0.607 nan 8.270 nan 0.000 0.451 172 F N 0.747 120.735 119.950 0.064 0.000 2.075 172 F HA -0.186 4.339 4.527 -0.003 0.000 0.297 172 F C 1.612 177.367 175.800 -0.077 0.000 1.113 172 F CA 1.400 59.368 58.000 -0.053 0.000 1.218 172 F CB -0.459 38.453 39.000 -0.147 0.000 0.984 172 F HN -0.174 nan 8.300 nan 0.000 0.472 173 F N 0.789 120.616 119.950 -0.205 0.000 2.171 173 F HA -0.132 4.392 4.527 -0.004 0.000 0.300 173 F C 2.407 178.082 175.800 -0.207 0.000 1.090 173 F CA 1.764 59.580 58.000 -0.306 0.000 1.293 173 F CB -0.813 38.201 39.000 0.023 0.000 1.013 173 F HN -0.057 nan 8.300 nan 0.000 0.486 174 K N 0.665 121.134 120.400 0.114 0.000 2.097 174 K HA -0.130 4.188 4.320 -0.004 0.000 0.205 174 K C 2.172 178.761 176.600 -0.019 0.000 1.050 174 K CA 1.070 57.399 56.287 0.069 0.000 0.938 174 K CB -0.242 32.328 32.500 0.116 0.000 0.718 174 K HN 0.089 nan 8.250 nan 0.000 0.442 175 R N -0.198 120.259 120.500 -0.071 0.000 2.066 175 R HA -0.043 4.295 4.340 -0.004 0.000 0.232 175 R C 1.853 178.069 176.300 -0.141 0.000 1.131 175 R CA 1.242 57.289 56.100 -0.088 0.000 0.955 175 R CB -0.202 30.054 30.300 -0.073 0.000 0.851 175 R HN 0.150 nan 8.270 nan 0.000 0.432 176 L N -0.099 120.954 121.223 -0.284 0.000 2.093 176 L HA -0.067 4.271 4.340 -0.004 0.000 0.208 176 L C 0.557 177.333 176.870 -0.158 0.000 1.085 176 L CA 0.960 55.628 54.840 -0.287 0.000 0.755 176 L CB -0.153 41.578 42.059 -0.547 0.000 0.904 176 L HN 0.343 nan 8.230 nan 0.000 0.435 177 c N -0.055 118.481 118.600 -0.108 0.000 3.164 177 c HA 0.258 4.826 4.570 -0.004 0.000 0.250 177 c C -1.092 173.006 174.090 0.014 0.000 1.151 177 c CA -0.781 55.541 56.329 -0.010 0.000 1.449 177 c CB 0.866 43.408 42.510 0.053 0.000 1.825 177 c HN 0.131 nan 8.230 nan 0.000 0.478 178 P HA -0.092 nan 4.420 nan 0.000 0.219 178 P C 0.663 177.957 177.300 -0.011 0.000 1.146 178 P CA 1.566 64.664 63.100 -0.002 0.000 0.808 178 P CB 0.214 31.911 31.700 -0.006 0.000 0.779 179 D N -1.334 119.071 120.400 0.009 0.000 2.358 179 D HA 0.274 4.912 4.640 -0.004 0.000 0.224 179 D C 0.445 176.759 176.300 0.023 0.000 1.123 179 D CA 0.150 54.152 54.000 0.004 0.000 0.833 179 D CB 0.065 40.882 40.800 0.028 0.000 0.946 179 D HN 0.077 nan 8.370 nan 0.000 0.505 180 A N -0.087 122.755 122.820 0.038 0.000 2.401 180 A HA 0.568 4.886 4.320 -0.004 0.000 0.310 180 A C -0.641 176.975 177.584 0.053 0.000 1.075 180 A CA -0.653 51.447 52.037 0.104 0.000 0.746 180 A CB 0.908 20.021 19.000 0.188 0.000 1.277 180 A HN -0.043 nan 8.150 nan 0.000 0.425 181 F N 1.619 121.596 119.950 0.046 0.000 2.578 181 F HA 0.139 4.664 4.527 -0.004 0.000 0.381 181 F C 1.819 177.634 175.800 0.025 0.000 1.069 181 F CA 1.439 59.443 58.000 0.007 0.000 1.231 181 F CB 1.000 39.979 39.000 -0.035 0.000 1.086 181 F HN 0.643 nan 8.300 nan 0.000 0.564 182 S N 2.647 118.481 115.700 0.223 0.000 2.505 182 S HA 0.185 4.653 4.470 -0.004 0.000 0.216 182 S C -0.408 174.390 174.600 0.330 0.000 1.018 182 S CA 0.018 58.368 58.200 0.250 0.000 0.911 182 S CB -0.156 63.241 63.200 0.329 0.000 0.818 182 S HN 0.633 nan 8.310 nan 0.000 0.497 183 Y N -2.819 117.569 120.300 0.146 0.000 2.689 183 Y HA 0.687 5.235 4.550 -0.004 0.000 0.333 183 Y C 0.559 176.549 175.900 0.150 0.000 1.208 183 Y CA -1.539 56.637 58.100 0.128 0.000 1.055 183 Y CB 0.605 39.154 38.460 0.149 0.000 1.304 183 Y HN -0.261 nan 8.280 nan 0.000 0.455 184 V N 1.212 121.158 119.914 0.052 0.000 2.332 184 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 184 V C 1.557 177.545 176.094 -0.177 0.000 1.055 184 V CA 2.290 64.556 62.300 -0.057 0.000 1.038 184 V CB -0.537 31.297 31.823 0.019 0.000 0.651 184 V HN 0.767 nan 8.190 nan 0.000 0.450 185 L N -0.029 120.970 121.223 -0.373 0.000 2.791 185 L HA 0.250 4.588 4.340 -0.004 0.000 0.239 185 L C 0.420 176.910 176.870 -0.634 0.000 1.203 185 L CA -0.324 54.322 54.840 -0.323 0.000 1.002 185 L CB -0.181 41.873 42.059 -0.009 0.000 1.295 185 L HN 0.259 nan 8.230 nan 0.000 0.504 186 D N 2.074 121.893 120.400 -0.968 0.000 2.449 186 D HA -0.076 4.562 4.640 -0.004 0.000 0.236 186 D C 0.381 176.552 176.300 -0.214 0.000 1.149 186 D CA 0.219 53.853 54.000 -0.610 0.000 0.878 186 D CB 0.848 41.444 40.800 -0.339 0.000 1.198 186 D HN -0.038 nan 8.370 nan 0.000 0.446 187 K N 3.529 123.852 120.400 -0.129 0.000 2.453 187 K HA 0.063 4.381 4.320 -0.004 0.000 0.280 187 K C -2.236 174.221 176.600 -0.239 0.000 1.045 187 K CA -0.995 55.230 56.287 -0.104 0.000 1.059 187 K CB 0.217 32.684 32.500 -0.055 0.000 0.901 187 K HN 0.204 nan 8.250 nan 0.000 0.475 188 P HA -0.031 nan 4.420 nan 0.000 0.265 188 P C -0.395 176.702 177.300 -0.338 0.000 1.193 188 P CA 0.091 63.032 63.100 -0.264 0.000 0.765 188 P CB 0.671 32.426 31.700 0.091 0.000 0.823 189 T N -2.008 112.201 114.554 -0.575 0.000 3.266 189 T HA 0.150 4.498 4.350 -0.004 0.000 0.278 189 T C 0.288 174.975 174.700 -0.022 0.000 1.010 189 T CA -0.398 61.543 62.100 -0.264 0.000 0.909 189 T CB -0.851 67.830 68.868 -0.311 0.000 1.122 189 T HN 0.161 nan 8.240 nan 0.000 0.536 190 T N 2.488 117.112 114.554 0.117 0.000 2.901 190 T HA 0.426 4.774 4.350 -0.004 0.000 0.301 190 T C 0.147 174.944 174.700 0.161 0.000 1.012 190 T CA -0.292 61.950 62.100 0.238 0.000 1.135 190 T CB 1.196 70.255 68.868 0.319 0.000 0.936 190 T HN 0.172 nan 8.240 nan 0.000 0.539 191 V N 3.884 123.876 119.914 0.131 0.000 2.427 191 V HA 0.319 4.436 4.120 -0.004 0.000 0.286 191 V C 0.566 176.689 176.094 0.049 0.000 1.034 191 V CA -0.772 61.567 62.300 0.064 0.000 0.893 191 V CB 1.781 33.602 31.823 -0.003 0.000 0.982 191 V HN 0.958 nan 8.190 nan 0.000 0.452 192 T N 4.193 118.749 114.554 0.003 0.000 2.743 192 T HA 0.366 4.714 4.350 -0.004 0.000 0.293 192 T C -0.172 174.428 174.700 -0.166 0.000 0.945 192 T CA -0.156 61.837 62.100 -0.178 0.000 1.030 192 T CB 0.365 69.173 68.868 -0.101 0.000 0.912 192 T HN 0.726 nan 8.240 nan 0.000 0.483 193 c N 5.129 123.601 118.600 -0.214 0.000 2.470 193 c HA 0.584 5.152 4.570 -0.004 0.000 0.341 193 c C -2.189 171.817 174.090 -0.141 0.000 1.190 193 c CA -1.895 54.359 56.329 -0.125 0.000 1.904 193 c CB 1.322 43.813 42.510 -0.031 0.000 2.354 193 c HN 0.595 nan 8.230 nan 0.000 0.509 194 P HA 0.128 nan 4.420 nan 0.000 0.265 194 P C 0.073 177.328 177.300 -0.076 0.000 1.187 194 P CA 0.643 63.688 63.100 -0.092 0.000 0.766 194 P CB 0.254 31.899 31.700 -0.091 0.000 0.820 195 G N 1.545 110.316 108.800 -0.049 0.000 2.414 195 G HA2 0.179 4.136 3.960 -0.004 0.000 0.236 195 G HA3 0.179 4.136 3.960 -0.004 0.000 0.236 195 G C 0.193 175.079 174.900 -0.023 0.000 1.293 195 G CA 0.026 45.117 45.100 -0.015 0.000 0.869 195 G HN 0.561 nan 8.290 nan 0.000 0.556 196 S N -0.153 115.550 115.700 0.004 0.000 3.672 196 S HA -0.193 4.275 4.470 -0.004 0.000 0.319 196 S C 1.032 175.570 174.600 -0.104 0.000 1.151 196 S CA 0.726 58.915 58.200 -0.019 0.000 0.911 196 S CB -1.700 61.486 63.200 -0.022 0.000 0.939 196 S HN 0.940 nan 8.310 nan 0.000 0.524 197 S N 2.100 117.702 115.700 -0.163 0.000 2.600 197 S HA 0.397 4.865 4.470 -0.004 0.000 0.265 197 S C 0.641 174.857 174.600 -0.640 0.000 1.325 197 S CA -0.525 57.423 58.200 -0.420 0.000 1.002 197 S CB 0.394 63.257 63.200 -0.562 0.000 0.921 197 S HN 0.495 nan 8.310 nan 0.000 0.554 198 N N -0.177 118.050 118.700 -0.787 0.000 2.432 198 N HA 0.589 5.326 4.740 -0.004 0.000 0.292 198 N C -1.461 173.384 175.510 -1.108 0.000 1.193 198 N CA -0.320 52.259 53.050 -0.784 0.000 0.878 198 N CB 1.038 39.283 38.487 -0.403 0.000 1.252 198 N HN 0.509 nan 8.380 nan 0.000 0.520 199 Y N -0.695 119.278 120.300 -0.545 0.000 2.615 199 Y HA 0.477 5.025 4.550 -0.003 0.000 0.341 199 Y C -0.051 175.700 175.900 -0.249 0.000 1.089 199 Y CA -0.982 56.856 58.100 -0.436 0.000 1.049 199 Y CB 1.968 40.063 38.460 -0.608 0.000 1.296 199 Y HN 0.253 nan 8.280 nan 0.000 0.470 200 R N 1.065 121.626 120.500 0.103 0.000 2.575 200 R HA 0.785 5.123 4.340 -0.004 0.000 0.293 200 R C -2.304 174.078 176.300 0.137 0.000 0.983 200 R CA -0.660 55.481 56.100 0.068 0.000 0.887 200 R CB 1.609 31.914 30.300 0.009 0.000 1.184 200 R HN 0.572 nan 8.270 nan 0.000 0.445 201 V N 3.792 123.709 119.914 0.005 0.000 2.347 201 V HA 0.352 4.470 4.120 -0.004 0.000 0.280 201 V C -0.347 175.544 176.094 -0.338 0.000 1.021 201 V CA -0.443 61.758 62.300 -0.165 0.000 0.847 201 V CB 1.704 33.317 31.823 -0.349 0.000 0.990 201 V HN 0.797 nan 8.190 nan 0.000 0.444 202 T N 6.005 120.402 114.554 -0.263 0.000 2.772 202 T HA 0.579 4.927 4.350 -0.004 0.000 0.288 202 T C -0.439 174.120 174.700 -0.234 0.000 0.994 202 T CA -0.182 61.780 62.100 -0.230 0.000 0.951 202 T CB 0.389 69.222 68.868 -0.058 0.000 0.933 202 T HN 0.248 nan 8.240 nan 0.000 0.447 203 F N 1.062 121.030 119.950 0.030 0.000 2.412 203 F HA 0.317 4.842 4.527 -0.003 0.000 0.348 203 F C 1.300 177.098 175.800 -0.003 0.000 1.102 203 F CA -1.322 56.688 58.000 0.016 0.000 1.196 203 F CB -0.022 38.974 39.000 -0.007 0.000 1.144 203 F HN 0.667 nan 8.300 nan 0.000 0.541 204 c N 3.413 122.144 118.600 0.218 0.000 3.896 204 c HA -0.136 4.432 4.570 -0.004 0.000 0.300 204 c C -0.818 173.329 174.090 0.096 0.000 1.322 204 c CA -0.610 55.799 56.329 0.133 0.000 2.130 204 c CB -2.272 40.264 42.510 0.044 0.000 1.363 204 c HN 0.693 nan 8.230 nan 0.000 0.642 205 P HA -0.111 nan 4.420 nan 0.000 0.220 205 P C 1.307 178.645 177.300 0.063 0.000 1.148 205 P CA 2.574 65.717 63.100 0.070 0.000 0.803 205 P CB -0.094 31.653 31.700 0.077 0.000 0.782 206 T N -4.694 109.907 114.554 0.077 0.000 3.040 206 T HA 0.590 4.937 4.350 -0.004 0.000 0.250 206 T C 0.710 175.446 174.700 0.060 0.000 1.058 206 T CA 0.154 62.293 62.100 0.065 0.000 0.988 206 T CB 0.119 69.030 68.868 0.071 0.000 0.993 206 T HN 0.136 nan 8.240 nan 0.000 0.519 207 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 0.055 0.000 0.836 207 A CB 0.000 19.044 19.000 0.074 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486