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 3cjc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.265 176.300 -0.058 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 2 E N 0.692 120.853 120.200 -0.064 0.000 2.204 2 E HA 0.013 4.404 4.350 0.069 0.000 0.194 2 E C 1.023 177.544 176.600 -0.132 0.000 0.989 2 E CA 1.826 58.167 56.400 -0.098 0.000 0.824 2 E CB 0.111 29.762 29.700 -0.083 0.000 0.756 2 E HN 0.592 nan 8.360 nan 0.000 0.477 3 D N -1.655 118.689 120.400 -0.094 0.000 2.486 3 D HA -0.019 4.663 4.640 0.069 0.000 0.243 3 D C 1.472 177.765 176.300 -0.012 0.000 1.146 3 D CA 0.004 53.943 54.000 -0.101 0.000 0.821 3 D CB -0.410 40.324 40.800 -0.110 0.000 1.201 3 D HN 0.163 nan 8.370 nan 0.000 0.525 4 E N 1.345 121.547 120.200 0.003 0.000 2.008 4 E HA -0.131 4.261 4.350 0.069 0.000 0.191 4 E C 1.417 178.042 176.600 0.041 0.000 0.986 4 E CA 2.016 58.435 56.400 0.031 0.000 0.807 4 E CB 0.102 29.811 29.700 0.015 0.000 0.766 4 E HN 0.239 nan 8.360 nan 0.000 0.450 5 T N -2.456 112.108 114.554 0.018 0.000 3.107 5 T HA 0.103 4.494 4.350 0.069 0.000 0.249 5 T C 1.304 176.056 174.700 0.086 0.000 1.096 5 T CA 0.618 62.733 62.100 0.025 0.000 1.012 5 T CB 0.260 69.106 68.868 -0.037 0.000 0.977 5 T HN -0.018 nan 8.240 nan 0.000 0.527 6 T N 1.525 116.105 114.554 0.044 0.000 3.069 6 T HA 0.571 4.963 4.350 0.069 0.000 0.252 6 T C 0.996 175.754 174.700 0.097 0.000 1.053 6 T CA 0.021 62.113 62.100 -0.014 0.000 0.964 6 T CB 0.052 68.729 68.868 -0.318 0.000 1.005 6 T HN 0.640 nan 8.240 nan 0.000 0.532 7 A N 1.536 124.431 122.820 0.124 0.000 2.351 7 A HA 0.710 5.072 4.320 0.069 0.000 0.257 7 A C -0.310 177.382 177.584 0.181 0.000 1.087 7 A CA -0.233 51.871 52.037 0.111 0.000 0.798 7 A CB 0.238 19.331 19.000 0.155 0.000 1.033 7 A HN 0.453 nan 8.150 nan 0.000 0.488 8 L N 0.917 122.206 121.223 0.110 0.000 2.371 8 L HA 0.698 5.079 4.340 0.069 0.000 0.262 8 L C -0.953 175.931 176.870 0.023 0.000 1.006 8 L CA -0.905 53.946 54.840 0.017 0.000 0.818 8 L CB 2.241 44.272 42.059 -0.048 0.000 1.354 8 L HN 0.458 nan 8.230 nan 0.000 0.415 9 V N 0.221 120.123 119.914 -0.019 0.000 3.007 9 V HA 0.593 4.754 4.120 0.069 0.000 0.311 9 V C -1.120 175.023 176.094 0.081 0.000 1.120 9 V CA -0.702 61.539 62.300 -0.098 0.000 0.980 9 V CB 2.303 33.823 31.823 -0.506 0.000 1.033 9 V HN 0.909 nan 8.190 nan 0.000 0.429 10 C N 2.644 121.977 119.300 0.055 0.000 2.817 10 C HA 0.574 5.076 4.460 0.069 0.000 0.385 10 C C -1.326 173.759 174.990 0.159 0.000 1.050 10 C CA -0.527 58.586 59.018 0.158 0.000 1.245 10 C CB 0.538 28.292 27.740 0.025 0.000 1.706 10 C HN 1.018 nan 8.230 nan 0.000 0.488 11 D N 3.992 124.546 120.400 0.256 0.000 2.225 11 D HA 0.341 5.022 4.640 0.069 0.000 0.248 11 D C -0.336 176.032 176.300 0.113 0.000 1.096 11 D CA 0.272 54.379 54.000 0.177 0.000 0.863 11 D CB 0.876 41.810 40.800 0.224 0.000 1.156 11 D HN 0.633 nan 8.370 nan 0.000 0.450 12 N N 2.821 121.584 118.700 0.105 0.000 2.609 12 N HA 0.388 5.170 4.740 0.069 0.000 0.234 12 N C -0.135 175.401 175.510 0.043 0.000 1.001 12 N CA -0.422 52.685 53.050 0.094 0.000 0.926 12 N CB 1.595 40.184 38.487 0.170 0.000 1.130 12 N HN 0.413 nan 8.380 nan 0.000 0.510 13 G N -0.226 108.572 108.800 -0.003 0.000 2.400 13 G HA2 0.270 4.272 3.960 0.069 0.000 0.333 13 G HA3 0.270 4.272 3.960 0.069 0.000 0.333 13 G C 0.690 175.571 174.900 -0.032 0.000 1.143 13 G CA -0.449 44.643 45.100 -0.014 0.000 0.914 13 G HN 0.305 nan 8.290 nan 0.000 0.480 14 S N 1.040 116.726 115.700 -0.023 0.000 2.383 14 S HA -0.124 4.388 4.470 0.069 0.000 0.229 14 S C 2.261 176.850 174.600 -0.018 0.000 1.030 14 S CA 1.593 59.773 58.200 -0.033 0.000 1.002 14 S CB -0.127 63.036 63.200 -0.062 0.000 0.829 14 S HN 0.800 nan 8.310 nan 0.000 0.467 15 G N 1.280 110.062 108.800 -0.030 0.000 2.664 15 G HA2 0.325 4.326 3.960 0.069 0.000 0.216 15 G HA3 0.325 4.326 3.960 0.069 0.000 0.216 15 G C 0.243 175.115 174.900 -0.048 0.000 1.243 15 G CA 0.001 45.090 45.100 -0.019 0.000 0.859 15 G HN 0.215 nan 8.290 nan 0.000 0.574 16 L N 0.570 121.741 121.223 -0.087 0.000 2.334 16 L HA 0.622 5.003 4.340 0.069 0.000 0.270 16 L C -0.625 176.104 176.870 -0.234 0.000 1.018 16 L CA -0.661 54.082 54.840 -0.162 0.000 0.811 16 L CB 1.847 43.834 42.059 -0.120 0.000 1.271 16 L HN -0.056 nan 8.230 nan 0.000 0.443 17 V N 2.091 121.720 119.914 -0.474 0.000 2.325 17 V HA 0.302 4.464 4.120 0.069 0.000 0.280 17 V C -0.148 175.682 176.094 -0.439 0.000 1.016 17 V CA -0.955 61.050 62.300 -0.491 0.000 0.818 17 V CB 1.428 32.817 31.823 -0.722 0.000 1.019 17 V HN 0.630 nan 8.190 nan 0.000 0.434 18 K N 3.333 123.642 120.400 -0.153 0.000 2.218 18 K HA 0.846 5.208 4.320 0.069 0.000 0.276 18 K C -0.033 176.561 176.600 -0.011 0.000 1.022 18 K CA 0.116 56.340 56.287 -0.105 0.000 0.946 18 K CB 1.602 34.086 32.500 -0.026 0.000 1.000 18 K HN 0.862 nan 8.250 nan 0.000 0.468 19 A N 0.849 123.611 122.820 -0.097 0.000 2.594 19 A HA 0.882 5.243 4.320 0.069 0.000 0.295 19 A C -0.619 176.975 177.584 0.017 0.000 1.071 19 A CA -0.079 52.009 52.037 0.085 0.000 0.685 19 A CB 1.816 20.849 19.000 0.056 0.000 1.285 19 A HN 0.703 nan 8.150 nan 0.000 0.405 20 G N -0.567 108.399 108.800 0.277 0.000 2.340 20 G HA2 0.559 4.561 3.960 0.069 0.000 0.299 20 G HA3 0.559 4.561 3.960 0.069 0.000 0.299 20 G C -1.338 173.704 174.900 0.235 0.000 1.291 20 G CA -0.694 44.559 45.100 0.255 0.000 0.841 20 G HN 0.655 nan 8.290 nan 0.000 0.500 21 F N 0.846 120.998 119.950 0.336 0.000 2.368 21 F HA 0.641 5.210 4.527 0.070 0.000 0.315 21 F C 1.181 177.072 175.800 0.151 0.000 1.145 21 F CA 0.204 58.328 58.000 0.207 0.000 1.095 21 F CB 1.426 40.513 39.000 0.145 0.000 1.286 21 F HN 0.577 nan 8.300 nan 0.000 0.530 22 A N 0.855 123.834 122.820 0.266 0.000 2.350 22 A HA 0.484 4.846 4.320 0.069 0.000 0.293 22 A C 0.713 178.348 177.584 0.086 0.000 1.231 22 A CA 0.364 52.444 52.037 0.072 0.000 0.883 22 A CB -0.991 18.047 19.000 0.062 0.000 1.133 22 A HN 1.445 nan 8.150 nan 0.000 0.533 23 G N 2.648 111.469 108.800 0.035 0.000 2.145 23 G HA2 -0.101 3.901 3.960 0.069 0.000 0.176 23 G HA3 -0.101 3.901 3.960 0.069 0.000 0.176 23 G C -0.583 174.385 174.900 0.114 0.000 1.013 23 G CA -0.012 45.117 45.100 0.049 0.000 0.689 23 G HN 0.735 nan 8.290 nan 0.000 0.506 24 D N -0.138 120.398 120.400 0.226 0.000 2.228 24 D HA 0.523 5.205 4.640 0.069 0.000 0.247 24 D C 0.942 177.406 176.300 0.273 0.000 0.995 24 D CA -0.769 53.388 54.000 0.260 0.000 0.903 24 D CB 1.094 42.109 40.800 0.359 0.000 1.205 24 D HN -0.081 nan 8.370 nan 0.000 0.459 25 D N 0.184 120.670 120.400 0.144 0.000 2.077 25 D HA -0.004 4.677 4.640 0.069 0.000 0.193 25 D C 0.456 176.808 176.300 0.086 0.000 0.989 25 D CA 1.142 55.204 54.000 0.102 0.000 0.831 25 D CB 0.042 40.860 40.800 0.030 0.000 0.979 25 D HN 0.410 nan 8.370 nan 0.000 0.449 26 A N 0.294 123.051 122.820 -0.105 0.000 2.354 26 A HA 0.586 4.947 4.320 0.069 0.000 0.321 26 A C -2.545 174.559 177.584 -0.800 0.000 1.125 26 A CA -1.332 50.429 52.037 -0.459 0.000 0.799 26 A CB 1.218 19.923 19.000 -0.490 0.000 1.293 26 A HN -0.096 nan 8.150 nan 0.000 0.452 27 P HA 0.144 nan 4.420 nan 0.000 0.268 27 P C 0.131 177.073 177.300 -0.597 0.000 1.205 27 P CA -0.099 62.137 63.100 -1.440 0.000 0.771 27 P CB 0.839 31.585 31.700 -1.589 0.000 0.858 28 R N 2.685 123.008 120.500 -0.295 0.000 2.148 28 R HA 0.103 4.485 4.340 0.069 0.000 0.223 28 R C 0.321 176.567 176.300 -0.089 0.000 1.088 28 R CA 1.101 57.140 56.100 -0.102 0.000 0.985 28 R CB -0.535 29.808 30.300 0.071 0.000 0.880 28 R HN 0.618 nan 8.270 nan 0.000 0.451 29 A N -0.723 122.032 122.820 -0.107 0.000 2.422 29 A HA 0.647 5.009 4.320 0.069 0.000 0.302 29 A C -1.523 176.057 177.584 -0.007 0.000 1.041 29 A CA -0.680 51.361 52.037 0.006 0.000 0.708 29 A CB 2.175 21.238 19.000 0.104 0.000 1.257 29 A HN -0.029 nan 8.150 nan 0.000 0.414 30 V N 3.548 123.498 119.914 0.059 0.000 2.516 30 V HA 0.437 4.598 4.120 0.069 0.000 0.271 30 V C -1.024 175.124 176.094 0.091 0.000 0.992 30 V CA -0.248 62.058 62.300 0.010 0.000 0.857 30 V CB -0.039 31.794 31.823 0.016 0.000 1.047 30 V HN 0.855 nan 8.190 nan 0.000 0.455 31 F N 3.991 123.951 119.950 0.018 0.000 2.556 31 F HA 0.994 5.562 4.527 0.069 0.000 0.327 31 F C -2.762 173.043 175.800 0.008 0.000 1.059 31 F CA -3.339 54.675 58.000 0.023 0.000 0.953 31 F CB 1.518 40.550 39.000 0.053 0.000 1.227 31 F HN 0.182 nan 8.300 nan 0.000 0.478 32 P HA 0.039 nan 4.420 nan 0.000 0.275 32 P C -0.445 176.879 177.300 0.040 0.000 1.227 32 P CA -0.248 62.864 63.100 0.020 0.000 0.781 32 P CB 1.591 33.323 31.700 0.054 0.000 0.906 33 S N 3.872 119.536 115.700 -0.060 0.000 3.900 33 S HA 0.234 4.745 4.470 0.069 0.000 0.248 33 S C -0.026 174.545 174.600 -0.047 0.000 1.310 33 S CA -0.393 57.782 58.200 -0.041 0.000 0.915 33 S CB -1.571 61.587 63.200 -0.069 0.000 1.588 33 S HN 0.172 nan 8.310 nan 0.000 0.472 34 I N 3.300 123.839 120.570 -0.051 0.000 2.730 34 I HA 0.472 4.683 4.170 0.069 0.000 0.298 34 I C -0.587 175.441 176.117 -0.148 0.000 1.089 34 I CA -0.970 60.212 61.300 -0.196 0.000 1.041 34 I CB 2.043 39.917 38.000 -0.209 0.000 1.235 34 I HN 0.022 nan 8.210 nan 0.000 0.423 35 V N 3.405 123.204 119.914 -0.191 0.000 2.385 35 V HA 0.486 4.647 4.120 0.069 0.000 0.277 35 V C 0.426 176.453 176.094 -0.112 0.000 1.012 35 V CA -0.631 61.594 62.300 -0.125 0.000 0.832 35 V CB 1.567 33.327 31.823 -0.106 0.000 1.028 35 V HN 0.932 nan 8.190 nan 0.000 0.436 36 G N 3.299 112.061 108.800 -0.064 0.000 2.355 36 G HA2 0.556 4.557 3.960 0.069 0.000 0.276 36 G HA3 0.556 4.557 3.960 0.069 0.000 0.276 36 G C -0.403 174.506 174.900 0.016 0.000 1.198 36 G CA -0.406 44.677 45.100 -0.029 0.000 0.876 36 G HN 0.494 nan 8.290 nan 0.000 0.478 37 R N 3.122 123.619 120.500 -0.005 0.000 2.343 37 R HA 0.448 4.830 4.340 0.069 0.000 0.320 37 R C -2.346 173.960 176.300 0.009 0.000 0.956 37 R CA -2.348 53.751 56.100 -0.001 0.000 0.836 37 R CB 1.713 31.999 30.300 -0.024 0.000 1.151 37 R HN 0.309 nan 8.270 nan 0.000 0.450 38 P HA 0.084 nan 4.420 nan 0.000 0.271 38 P C -0.249 177.035 177.300 -0.027 0.000 1.226 38 P CA 0.015 63.136 63.100 0.034 0.000 0.765 38 P CB 1.063 32.804 31.700 0.067 0.000 0.835 39 R N 1.830 122.287 120.500 -0.071 0.000 2.075 39 R HA 0.015 4.397 4.340 0.069 0.000 0.226 39 R C 0.889 176.955 176.300 -0.390 0.000 1.114 39 R CA 0.936 56.887 56.100 -0.249 0.000 0.972 39 R CB -0.058 30.035 30.300 -0.344 0.000 0.869 39 R HN 0.685 nan 8.270 nan 0.000 0.437 40 H N 0.287 119.367 119.070 0.016 0.000 2.670 40 H HA 0.245 4.804 4.556 0.005 0.000 0.361 40 H C -0.234 175.104 175.328 0.018 0.000 1.169 40 H CA -0.707 55.349 56.048 0.014 0.000 1.198 40 H CB 1.421 31.190 29.762 0.013 0.000 1.700 40 H HN -0.107 nan 8.280 nan 0.000 0.542 41 Q N 1.281 121.165 119.800 0.141 0.000 2.307 41 Q HA 0.467 4.848 4.340 0.069 0.000 0.259 41 Q C 0.389 176.433 176.000 0.074 0.000 0.998 41 Q CA -0.309 55.541 55.803 0.080 0.000 0.923 41 Q CB 1.527 30.298 28.738 0.054 0.000 1.196 41 Q HN 0.942 nan 8.270 nan 0.000 0.416 42 G N 0.066 108.905 108.800 0.064 0.000 2.451 42 G HA2 0.524 4.526 3.960 0.069 0.000 0.292 42 G HA3 0.524 4.526 3.960 0.069 0.000 0.292 42 G C -1.323 173.611 174.900 0.057 0.000 1.427 42 G CA -0.204 44.928 45.100 0.053 0.000 0.792 42 G HN 0.485 nan 8.290 nan 0.000 0.498 43 V N -2.518 117.425 119.914 0.049 0.000 3.102 43 V HA 0.863 5.025 4.120 0.069 0.000 0.312 43 V C -0.036 176.092 176.094 0.056 0.000 1.135 43 V CA -1.363 60.971 62.300 0.056 0.000 1.022 43 V CB 2.066 33.913 31.823 0.039 0.000 1.056 43 V HN 0.791 nan 8.190 nan 0.000 0.436 44 M N 1.954 121.597 119.600 0.072 0.000 2.274 44 M HA 0.432 4.954 4.480 0.069 0.000 0.344 44 M C -0.188 176.137 176.300 0.042 0.000 1.161 44 M CA -0.471 54.864 55.300 0.058 0.000 1.126 44 M CB 1.385 34.033 32.600 0.080 0.000 1.522 44 M HN 0.630 nan 8.290 nan 0.000 0.461 45 V N 3.229 123.161 119.914 0.029 0.000 2.493 45 V HA 0.294 4.456 4.120 0.069 0.000 0.292 45 V C 1.314 177.423 176.094 0.025 0.000 1.016 45 V CA 1.547 63.861 62.300 0.022 0.000 1.097 45 V CB -0.255 31.577 31.823 0.015 0.000 0.947 45 V HN 1.190 nan 8.190 nan 0.000 0.479 46 G N 4.381 113.195 108.800 0.023 0.000 2.611 46 G HA2 -0.222 3.779 3.960 0.069 0.000 0.208 46 G HA3 -0.222 3.779 3.960 0.069 0.000 0.208 46 G C 0.001 174.916 174.900 0.025 0.000 1.201 46 G CA 0.090 45.203 45.100 0.022 0.000 0.739 46 G HN 0.528 nan 8.290 nan 0.000 0.528 47 M N 1.640 121.261 119.600 0.035 0.000 2.163 47 M HA 0.599 5.121 4.480 0.069 0.000 0.305 47 M C 1.394 177.710 176.300 0.026 0.000 1.166 47 M CA 1.058 56.379 55.300 0.036 0.000 1.132 47 M CB 0.858 33.494 32.600 0.061 0.000 1.413 47 M HN 0.546 nan 8.290 nan 0.000 0.478 48 G N -1.066 107.743 108.800 0.015 0.000 2.849 48 G HA2 0.374 4.376 3.960 0.069 0.000 0.174 48 G HA3 0.374 4.376 3.960 0.069 0.000 0.174 48 G C -0.679 174.223 174.900 0.002 0.000 1.370 48 G CA -0.542 44.562 45.100 0.006 0.000 1.040 48 G HN 0.502 nan 8.290 nan 0.000 0.582 49 Q N 0.128 119.922 119.800 -0.011 0.000 2.392 49 Q HA 0.254 4.636 4.340 0.069 0.000 0.262 49 Q C -0.579 175.385 176.000 -0.060 0.000 1.003 49 Q CA 0.438 56.228 55.803 -0.021 0.000 0.888 49 Q CB 1.283 30.008 28.738 -0.022 0.000 1.260 49 Q HN 0.206 nan 8.270 nan 0.000 0.435 50 K N 2.701 123.051 120.400 -0.083 0.000 2.579 50 K HA 0.075 4.436 4.320 0.069 0.000 0.250 50 K C 0.078 176.577 176.600 -0.168 0.000 0.952 50 K CA -0.288 55.877 56.287 -0.202 0.000 0.857 50 K CB 1.274 33.536 32.500 -0.397 0.000 1.123 50 K HN 0.543 nan 8.250 nan 0.000 0.433 51 D N 0.935 121.241 120.400 -0.156 0.000 2.123 51 D HA -0.107 4.575 4.640 0.069 0.000 0.196 51 D C 0.426 176.655 176.300 -0.118 0.000 0.992 51 D CA 0.928 54.860 54.000 -0.112 0.000 0.833 51 D CB 0.355 41.095 40.800 -0.100 0.000 0.954 51 D HN 0.230 nan 8.370 nan 0.000 0.455 52 S N -2.557 113.029 115.700 -0.191 0.000 2.578 52 S HA 0.468 4.979 4.470 0.069 0.000 0.272 52 S C -2.075 172.371 174.600 -0.256 0.000 1.145 52 S CA -0.890 57.223 58.200 -0.145 0.000 0.835 52 S CB 0.372 63.525 63.200 -0.079 0.000 1.104 52 S HN 0.101 nan 8.310 nan 0.000 0.458 53 Y N 0.704 120.968 120.300 -0.060 0.000 2.534 53 Y HA 0.803 5.391 4.550 0.064 0.000 0.329 53 Y C 0.061 175.879 175.900 -0.136 0.000 1.154 53 Y CA -0.550 57.504 58.100 -0.078 0.000 1.192 53 Y CB 1.779 40.197 38.460 -0.070 0.000 1.275 53 Y HN 0.476 nan 8.280 nan 0.000 0.491 54 V N 0.629 120.515 119.914 -0.046 0.000 2.888 54 V HA 0.735 4.897 4.120 0.069 0.000 0.309 54 V C 0.259 176.038 176.094 -0.525 0.000 1.114 54 V CA -0.331 61.791 62.300 -0.297 0.000 0.940 54 V CB 1.175 32.757 31.823 -0.402 0.000 1.021 54 V HN 1.091 nan 8.190 nan 0.000 0.426 55 G N 3.723 112.328 108.800 -0.325 0.000 2.514 55 G HA2 -0.244 3.757 3.960 0.069 0.000 0.265 55 G HA3 -0.244 3.757 3.960 0.069 0.000 0.265 55 G C 0.349 175.221 174.900 -0.046 0.000 1.150 55 G CA 0.699 45.701 45.100 -0.164 0.000 0.959 55 G HN 0.665 nan 8.290 nan 0.000 0.556 56 D N 0.943 121.338 120.400 -0.009 0.000 2.144 56 D HA 0.052 4.734 4.640 0.069 0.000 0.199 56 D C 2.347 178.621 176.300 -0.042 0.000 0.984 56 D CA 1.651 55.657 54.000 0.009 0.000 0.834 56 D CB -0.286 40.538 40.800 0.040 0.000 0.955 56 D HN 0.694 nan 8.370 nan 0.000 0.465 57 E N 0.450 120.614 120.200 -0.060 0.000 2.110 57 E HA -0.126 4.266 4.350 0.069 0.000 0.193 57 E C 2.043 178.510 176.600 -0.222 0.000 0.988 57 E CA 1.015 57.328 56.400 -0.145 0.000 0.804 57 E CB -0.048 29.619 29.700 -0.056 0.000 0.745 57 E HN 0.233 nan 8.360 nan 0.000 0.458 58 A N 0.952 123.701 122.820 -0.118 0.000 1.930 58 A HA -0.228 4.133 4.320 0.069 0.000 0.217 58 A C 2.132 179.657 177.584 -0.099 0.000 1.175 58 A CA 1.482 53.460 52.037 -0.098 0.000 0.627 58 A CB -0.329 18.628 19.000 -0.071 0.000 0.815 58 A HN 0.107 nan 8.150 nan 0.000 0.443 59 Q N 0.886 120.641 119.800 -0.074 0.000 2.046 59 Q HA -0.126 4.255 4.340 0.069 0.000 0.200 59 Q C 2.190 178.159 176.000 -0.051 0.000 0.975 59 Q CA 2.568 58.342 55.803 -0.047 0.000 0.836 59 Q CB -0.474 28.255 28.738 -0.015 0.000 0.896 59 Q HN 0.688 nan 8.270 nan 0.000 0.428 60 S N -0.893 114.767 115.700 -0.067 0.000 2.515 60 S HA -0.010 4.502 4.470 0.069 0.000 0.231 60 S C 0.763 175.309 174.600 -0.090 0.000 0.987 60 S CA 0.644 58.804 58.200 -0.066 0.000 0.936 60 S CB -0.012 63.149 63.200 -0.066 0.000 0.766 60 S HN 0.352 nan 8.310 nan 0.000 0.528 61 K N 1.033 121.355 120.400 -0.129 0.000 2.934 61 K HA 0.244 4.606 4.320 0.069 0.000 0.210 61 K C 1.035 177.580 176.600 -0.092 0.000 1.122 61 K CA -0.273 55.933 56.287 -0.136 0.000 1.033 61 K CB 0.487 32.835 32.500 -0.253 0.000 0.779 61 K HN 0.448 nan 8.250 nan 0.000 0.459 62 R N -0.197 120.267 120.500 -0.061 0.000 2.316 62 R HA 0.015 4.397 4.340 0.069 0.000 0.202 62 R C 1.519 177.812 176.300 -0.013 0.000 1.029 62 R CA 1.097 57.175 56.100 -0.038 0.000 1.018 62 R CB -0.198 30.085 30.300 -0.028 0.000 0.888 62 R HN 0.176 nan 8.270 nan 0.000 0.471 63 G N 2.669 111.464 108.800 -0.008 0.000 2.404 63 G HA2 -0.196 3.806 3.960 0.069 0.000 0.215 63 G HA3 -0.196 3.806 3.960 0.069 0.000 0.215 63 G C 1.547 176.465 174.900 0.029 0.000 1.174 63 G CA 0.859 45.966 45.100 0.012 0.000 0.780 63 G HN 0.485 nan 8.290 nan 0.000 0.537 64 I N -1.680 118.907 120.570 0.028 0.000 3.578 64 I HA 0.389 4.601 4.170 0.069 0.000 0.295 64 I C 0.424 176.569 176.117 0.047 0.000 1.280 64 I CA -0.120 61.221 61.300 0.068 0.000 1.347 64 I CB -0.044 37.999 38.000 0.072 0.000 1.051 64 I HN -0.076 nan 8.210 nan 0.000 0.460 65 L N 1.326 122.558 121.223 0.015 0.000 2.358 65 L HA 0.453 4.835 4.340 0.069 0.000 0.268 65 L C 0.120 176.983 176.870 -0.011 0.000 1.032 65 L CA -0.715 54.127 54.840 0.003 0.000 0.805 65 L CB 1.807 43.863 42.059 -0.005 0.000 1.253 65 L HN 0.126 nan 8.230 nan 0.000 0.452 66 T N -0.069 114.473 114.554 -0.021 0.000 2.947 66 T HA 0.517 4.908 4.350 0.069 0.000 0.337 66 T C -0.326 174.346 174.700 -0.046 0.000 1.139 66 T CA -0.627 61.459 62.100 -0.025 0.000 0.992 66 T CB -0.121 68.732 68.868 -0.025 0.000 1.043 66 T HN 0.251 nan 8.240 nan 0.000 0.498 67 L N 3.027 124.209 121.223 -0.070 0.000 2.410 67 L HA 0.402 4.783 4.340 0.069 0.000 0.273 67 L C 0.689 177.438 176.870 -0.202 0.000 1.152 67 L CA -0.250 54.488 54.840 -0.171 0.000 0.855 67 L CB 0.475 42.384 42.059 -0.249 0.000 1.129 67 L HN 0.480 nan 8.230 nan 0.000 0.463 68 K N 2.944 123.200 120.400 -0.241 0.000 2.207 68 K HA 0.462 4.824 4.320 0.069 0.000 0.255 68 K C -1.488 174.930 176.600 -0.304 0.000 0.941 68 K CA -0.732 55.460 56.287 -0.159 0.000 0.825 68 K CB 1.892 34.350 32.500 -0.069 0.000 1.119 68 K HN 0.244 nan 8.250 nan 0.000 0.430 69 Y N 2.150 122.412 120.300 -0.063 0.000 2.417 69 Y HA 0.193 4.785 4.550 0.070 0.000 0.336 69 Y C -1.777 174.061 175.900 -0.104 0.000 0.961 69 Y CA -2.231 55.820 58.100 -0.082 0.000 1.215 69 Y CB 1.070 39.477 38.460 -0.089 0.000 1.120 69 Y HN 0.543 nan 8.280 nan 0.000 0.499 70 P HA -0.075 nan 4.420 nan 0.000 0.216 70 P C -0.014 177.210 177.300 -0.127 0.000 1.153 70 P CA 1.265 64.298 63.100 -0.111 0.000 0.844 70 P CB 0.570 32.165 31.700 -0.174 0.000 0.787 71 I N 1.136 121.656 120.570 -0.084 0.000 2.269 71 I HA 0.097 4.309 4.170 0.069 0.000 0.293 71 I C 0.286 176.365 176.117 -0.063 0.000 1.106 71 I CA -0.445 60.806 61.300 -0.082 0.000 1.248 71 I CB 0.231 38.196 38.000 -0.059 0.000 1.444 71 I HN -0.146 nan 8.210 nan 0.000 0.497 72 E N 6.149 126.309 120.200 -0.066 0.000 2.130 72 E HA 0.155 4.546 4.350 0.069 0.000 0.284 72 E C 0.078 176.680 176.600 0.003 0.000 1.018 72 E CA -0.354 55.998 56.400 -0.079 0.000 0.817 72 E CB 0.468 30.159 29.700 -0.015 0.000 1.078 72 E HN 0.445 nan 8.360 nan 0.000 0.396 73 H N 2.286 121.335 119.070 -0.034 0.000 2.692 73 H HA -0.249 4.349 4.556 0.070 0.000 0.316 73 H C 1.224 176.568 175.328 0.028 0.000 1.176 73 H CA 1.003 57.042 56.048 -0.016 0.000 1.142 73 H CB -1.306 28.444 29.762 -0.020 0.000 1.475 73 H HN 0.982 nan 8.280 nan 0.000 0.423 74 G N -1.014 107.834 108.800 0.081 0.000 2.363 74 G HA2 -0.319 3.683 3.960 0.069 0.000 0.238 74 G HA3 -0.319 3.683 3.960 0.069 0.000 0.238 74 G C 0.307 175.240 174.900 0.054 0.000 1.062 74 G CA 0.296 45.447 45.100 0.085 0.000 0.629 74 G HN 0.396 nan 8.290 nan 0.000 0.514 75 I N 1.978 122.578 120.570 0.050 0.000 2.488 75 I HA 0.450 4.661 4.170 0.069 0.000 0.299 75 I C 1.080 177.153 176.117 -0.073 0.000 0.984 75 I CA -1.549 59.759 61.300 0.013 0.000 1.250 75 I CB 1.267 39.290 38.000 0.039 0.000 1.389 75 I HN 0.079 nan 8.210 nan 0.000 0.488 76 I N 4.778 125.250 120.570 -0.163 0.000 2.505 76 I HA 0.027 4.239 4.170 0.069 0.000 0.287 76 I C 1.187 176.980 176.117 -0.541 0.000 1.104 76 I CA 0.302 61.357 61.300 -0.409 0.000 1.387 76 I CB 0.572 38.173 38.000 -0.666 0.000 1.404 76 I HN 0.668 nan 8.210 nan 0.000 0.528 77 T N 3.801 118.103 114.554 -0.420 0.000 2.990 77 T HA 0.002 4.394 4.350 0.069 0.000 0.237 77 T C 0.903 175.354 174.700 -0.415 0.000 1.009 77 T CA 0.403 62.313 62.100 -0.316 0.000 1.195 77 T CB 0.009 68.795 68.868 -0.136 0.000 0.885 77 T HN 0.444 nan 8.240 nan 0.000 0.424 78 N N 0.334 118.837 118.700 -0.329 0.000 2.437 78 N HA 0.122 4.903 4.740 0.069 0.000 0.243 78 N C -0.286 175.077 175.510 -0.246 0.000 1.041 78 N CA -0.327 52.599 53.050 -0.206 0.000 0.940 78 N CB 0.463 38.891 38.487 -0.098 0.000 1.133 78 N HN 0.338 nan 8.380 nan 0.000 0.506 79 W N 1.654 122.963 121.300 0.015 0.000 2.453 79 W HA -0.023 4.678 4.660 0.069 0.000 0.289 79 W C 1.894 178.416 176.519 0.005 0.000 1.215 79 W CA 0.046 57.405 57.345 0.024 0.000 1.297 79 W CB 0.049 29.556 29.460 0.079 0.000 1.113 79 W HN 0.513 nan 8.180 nan 0.000 0.551 80 D N 0.494 121.023 120.400 0.215 0.000 2.117 80 D HA -0.190 4.491 4.640 0.069 0.000 0.197 80 D C 1.421 177.750 176.300 0.048 0.000 0.987 80 D CA 1.788 55.863 54.000 0.124 0.000 0.829 80 D CB -0.189 40.664 40.800 0.089 0.000 0.961 80 D HN -0.049 nan 8.370 nan 0.000 0.460 81 D N -0.636 119.759 120.400 -0.008 0.000 2.123 81 D HA -0.104 4.577 4.640 0.069 0.000 0.200 81 D C 1.885 178.108 176.300 -0.129 0.000 0.976 81 D CA 0.600 54.563 54.000 -0.062 0.000 0.831 81 D CB -0.375 40.376 40.800 -0.082 0.000 0.974 81 D HN 0.218 nan 8.370 nan 0.000 0.469 82 M N 0.867 120.338 119.600 -0.214 0.000 2.279 82 M HA -0.117 4.405 4.480 0.069 0.000 0.264 82 M C 1.763 177.685 176.300 -0.630 0.000 1.062 82 M CA 1.318 56.321 55.300 -0.496 0.000 1.099 82 M CB -0.072 32.184 32.600 -0.574 0.000 1.394 82 M HN -0.028 nan 8.290 nan 0.000 0.426 83 E N -0.241 119.867 120.200 -0.154 0.000 2.077 83 E HA -0.240 4.152 4.350 0.069 0.000 0.193 83 E C 1.743 178.535 176.600 0.321 0.000 0.989 83 E CA 1.371 57.905 56.400 0.224 0.000 0.800 83 E CB 0.015 29.891 29.700 0.293 0.000 0.746 83 E HN 0.534 nan 8.360 nan 0.000 0.452 84 K N 0.140 120.625 120.400 0.141 0.000 2.211 84 K HA -0.069 4.293 4.320 0.069 0.000 0.203 84 K C 2.170 178.886 176.600 0.193 0.000 1.050 84 K CA 0.836 57.228 56.287 0.175 0.000 0.945 84 K CB -0.015 32.511 32.500 0.043 0.000 0.732 84 K HN 0.262 nan 8.250 nan 0.000 0.451 85 I N -0.049 120.531 120.570 0.017 0.000 2.226 85 I HA -0.267 3.944 4.170 0.069 0.000 0.245 85 I C 1.976 178.194 176.117 0.168 0.000 1.100 85 I CA 1.156 62.477 61.300 0.035 0.000 1.374 85 I CB -0.266 37.660 38.000 -0.124 0.000 1.057 85 I HN 0.317 nan 8.210 nan 0.000 0.413 86 W N 0.376 121.774 121.300 0.163 0.000 2.418 86 W HA -0.155 4.548 4.660 0.072 0.000 0.292 86 W C 2.565 179.085 176.519 0.002 0.000 1.213 86 W CA 1.152 58.422 57.345 -0.125 0.000 1.283 86 W CB -1.450 27.867 29.460 -0.238 0.000 1.119 86 W HN 0.321 nan 8.180 nan 0.000 0.542 87 H N -0.955 118.474 119.070 0.599 0.000 2.319 87 H HA -0.250 4.348 4.556 0.071 0.000 0.299 87 H C 2.282 177.898 175.328 0.481 0.000 1.092 87 H CA 2.740 59.238 56.048 0.749 0.000 1.302 87 H CB -0.436 29.720 29.762 0.656 0.000 1.373 87 H HN 0.096 nan 8.280 nan 0.000 0.497 88 H N -0.884 118.394 119.070 0.347 0.000 2.387 88 H HA -0.097 4.500 4.556 0.070 0.000 0.299 88 H C 2.010 177.299 175.328 -0.066 0.000 1.090 88 H CA 2.175 58.282 56.048 0.099 0.000 1.332 88 H CB -0.174 29.538 29.762 -0.084 0.000 1.386 88 H HN 0.358 nan 8.280 nan 0.000 0.516 89 T N 0.059 114.583 114.554 -0.050 0.000 2.737 89 T HA -0.113 4.279 4.350 0.069 0.000 0.265 89 T C 1.557 176.085 174.700 -0.287 0.000 1.038 89 T CA 1.427 63.424 62.100 -0.171 0.000 1.144 89 T CB -0.412 68.394 68.868 -0.104 0.000 0.866 89 T HN 0.169 nan 8.240 nan 0.000 0.434 90 F N 0.434 120.259 119.950 -0.209 0.000 2.039 90 F HA 0.032 4.600 4.527 0.069 0.000 0.294 90 F C 2.220 177.756 175.800 -0.440 0.000 1.130 90 F CA 0.897 58.631 58.000 -0.442 0.000 1.189 90 F CB -1.030 37.536 39.000 -0.722 0.000 0.983 90 F HN 0.161 nan 8.300 nan 0.000 0.471 91 Y N -0.297 120.011 120.300 0.014 0.000 2.201 91 Y HA -0.041 4.551 4.550 0.070 0.000 0.292 91 Y C 2.189 178.020 175.900 -0.114 0.000 1.119 91 Y CA 1.388 59.449 58.100 -0.065 0.000 1.127 91 Y CB -1.250 37.145 38.460 -0.108 0.000 1.019 91 Y HN 0.048 nan 8.280 nan 0.000 0.514 92 N N -0.426 118.238 118.700 -0.061 0.000 2.207 92 N HA -0.121 4.660 4.740 0.069 0.000 0.182 92 N C 1.599 176.929 175.510 -0.300 0.000 1.020 92 N CA 1.017 53.914 53.050 -0.255 0.000 0.858 92 N CB 0.042 38.169 38.487 -0.601 0.000 0.991 92 N HN 0.284 nan 8.380 nan 0.000 0.427 93 E N 1.158 121.138 120.200 -0.367 0.000 2.024 93 E HA 0.010 4.402 4.350 0.069 0.000 0.190 93 E C 2.010 178.553 176.600 -0.095 0.000 0.974 93 E CA 0.745 57.012 56.400 -0.220 0.000 0.810 93 E CB -0.195 29.391 29.700 -0.189 0.000 0.775 93 E HN 0.331 nan 8.360 nan 0.000 0.453 94 L N 0.134 121.298 121.223 -0.098 0.000 2.509 94 L HA 0.154 4.536 4.340 0.069 0.000 0.222 94 L C 0.263 177.142 176.870 0.014 0.000 1.123 94 L CA 0.012 54.825 54.840 -0.044 0.000 0.856 94 L CB -0.052 41.900 42.059 -0.179 0.000 0.985 94 L HN 0.058 nan 8.230 nan 0.000 0.456 95 R N 0.553 121.045 120.500 -0.013 0.000 3.205 95 R HA -0.127 4.255 4.340 0.069 0.000 0.249 95 R C -0.949 175.359 176.300 0.013 0.000 0.937 95 R CA 0.563 56.678 56.100 0.025 0.000 0.641 95 R CB -1.990 28.338 30.300 0.047 0.000 1.114 95 R HN 0.294 nan 8.270 nan 0.000 0.451 96 V N -3.396 116.469 119.914 -0.082 0.000 2.888 96 V HA 0.871 5.032 4.120 0.069 0.000 0.309 96 V C 0.095 176.008 176.094 -0.302 0.000 1.114 96 V CA -0.686 61.491 62.300 -0.206 0.000 0.940 96 V CB 2.263 33.817 31.823 -0.447 0.000 1.021 96 V HN 0.298 nan 8.190 nan 0.000 0.426 97 A N 5.181 127.874 122.820 -0.212 0.000 2.363 97 A HA 0.775 5.137 4.320 0.069 0.000 0.270 97 A C -1.183 176.209 177.584 -0.319 0.000 1.121 97 A CA -1.306 50.606 52.037 -0.208 0.000 0.800 97 A CB 0.541 19.549 19.000 0.013 0.000 1.052 97 A HN 0.829 nan 8.150 nan 0.000 0.493 98 P HA -0.103 nan 4.420 nan 0.000 0.227 98 P C 0.845 177.967 177.300 -0.297 0.000 1.161 98 P CA 0.889 63.594 63.100 -0.658 0.000 0.788 98 P CB 0.231 31.210 31.700 -1.202 0.000 0.822 99 E N 1.476 121.582 120.200 -0.157 0.000 2.516 99 E HA -0.141 4.250 4.350 0.069 0.000 0.199 99 E C 0.837 177.407 176.600 -0.051 0.000 1.069 99 E CA 0.905 57.257 56.400 -0.081 0.000 0.876 99 E CB -0.441 29.241 29.700 -0.028 0.000 0.843 99 E HN 0.378 nan 8.360 nan 0.000 0.530 100 E N 0.498 120.691 120.200 -0.011 0.000 2.876 100 E HA 0.094 4.486 4.350 0.069 0.000 0.208 100 E C -0.694 175.809 176.600 -0.162 0.000 0.981 100 E CA -0.460 55.906 56.400 -0.057 0.000 1.174 100 E CB -0.553 29.123 29.700 -0.040 0.000 1.047 100 E HN 0.234 nan 8.360 nan 0.000 0.477 101 H N 1.427 120.396 119.070 -0.168 0.000 2.906 101 H HA 0.359 4.957 4.556 0.070 0.000 0.324 101 H C -2.617 172.560 175.328 -0.251 0.000 0.973 101 H CA -1.673 54.275 56.048 -0.167 0.000 1.321 101 H CB 2.305 31.998 29.762 -0.115 0.000 1.535 101 H HN -0.017 nan 8.280 nan 0.000 0.518 102 P HA 0.004 nan 4.420 nan 0.000 0.267 102 P C -0.372 176.790 177.300 -0.230 0.000 1.205 102 P CA 0.238 63.004 63.100 -0.558 0.000 0.765 102 P CB 0.615 31.548 31.700 -1.279 0.000 0.828 103 T N 4.561 119.083 114.554 -0.054 0.000 2.791 103 T HA 0.397 4.789 4.350 0.069 0.000 0.288 103 T C -0.119 174.749 174.700 0.281 0.000 0.999 103 T CA -0.472 61.687 62.100 0.099 0.000 0.952 103 T CB 0.292 69.155 68.868 -0.009 0.000 0.938 103 T HN 0.236 nan 8.240 nan 0.000 0.444 104 L N 5.002 126.388 121.223 0.272 0.000 2.312 104 L HA 0.659 5.040 4.340 0.069 0.000 0.281 104 L C -1.134 175.763 176.870 0.045 0.000 1.070 104 L CA -0.676 54.280 54.840 0.194 0.000 0.805 104 L CB 0.588 42.680 42.059 0.055 0.000 1.174 104 L HN 0.552 nan 8.230 nan 0.000 0.434 105 L N 3.091 124.337 121.223 0.039 0.000 2.341 105 L HA 0.605 4.987 4.340 0.069 0.000 0.267 105 L C -0.249 176.636 176.870 0.025 0.000 1.009 105 L CA -0.653 54.180 54.840 -0.012 0.000 0.819 105 L CB 2.441 44.453 42.059 -0.078 0.000 1.323 105 L HN 0.588 nan 8.230 nan 0.000 0.425 106 T N -1.663 112.916 114.554 0.041 0.000 2.829 106 T HA 0.602 4.994 4.350 0.069 0.000 0.280 106 T C -0.708 174.030 174.700 0.063 0.000 0.999 106 T CA -0.770 61.359 62.100 0.049 0.000 0.983 106 T CB 1.666 70.567 68.868 0.055 0.000 0.968 106 T HN 0.685 nan 8.240 nan 0.000 0.446 107 E N 2.308 122.535 120.200 0.045 0.000 2.244 107 E HA 0.694 5.085 4.350 0.069 0.000 0.266 107 E C -0.135 176.474 176.600 0.015 0.000 0.914 107 E CA -1.492 54.937 56.400 0.049 0.000 0.794 107 E CB 1.759 31.488 29.700 0.049 0.000 1.210 107 E HN 0.840 nan 8.360 nan 0.000 0.414 108 A N 3.049 125.872 122.820 0.005 0.000 2.429 108 A HA 0.221 4.582 4.320 0.069 0.000 0.242 108 A C -1.564 175.945 177.584 -0.124 0.000 1.088 108 A CA -0.934 51.065 52.037 -0.063 0.000 0.784 108 A CB -0.460 18.513 19.000 -0.046 0.000 1.038 108 A HN 0.691 nan 8.150 nan 0.000 0.501 109 P HA -0.144 nan 4.420 nan 0.000 0.213 109 P C 0.342 177.556 177.300 -0.144 0.000 1.176 109 P CA 1.337 64.288 63.100 -0.248 0.000 0.919 109 P CB -0.015 31.405 31.700 -0.468 0.000 0.791 110 L N -1.314 119.822 121.223 -0.144 0.000 3.029 110 L HA 0.255 4.637 4.340 0.069 0.000 0.231 110 L C 0.348 177.223 176.870 0.009 0.000 1.327 110 L CA -0.618 54.200 54.840 -0.036 0.000 1.166 110 L CB -0.929 41.129 42.059 -0.003 0.000 1.532 110 L HN -0.110 nan 8.230 nan 0.000 0.473 111 N N 2.091 120.801 118.700 0.016 0.000 2.420 111 N HA 0.195 4.976 4.740 0.069 0.000 0.262 111 N C -2.230 173.335 175.510 0.093 0.000 1.144 111 N CA -1.080 52.008 53.050 0.063 0.000 0.952 111 N CB 0.720 39.251 38.487 0.072 0.000 1.081 111 N HN 0.032 nan 8.380 nan 0.000 0.480 112 P HA -0.026 nan 4.420 nan 0.000 0.269 112 P C 0.466 177.853 177.300 0.146 0.000 1.211 112 P CA -0.032 63.139 63.100 0.120 0.000 0.781 112 P CB 0.618 32.390 31.700 0.120 0.000 0.877 113 K N 1.278 121.765 120.400 0.145 0.000 2.044 113 K HA -0.223 4.139 4.320 0.069 0.000 0.210 113 K C 1.901 178.563 176.600 0.104 0.000 1.049 113 K CA 2.033 58.414 56.287 0.157 0.000 0.927 113 K CB -0.787 31.743 32.500 0.050 0.000 0.713 113 K HN 0.477 nan 8.250 nan 0.000 0.443 114 A N 2.161 125.031 122.820 0.084 0.000 1.877 114 A HA -0.217 4.145 4.320 0.069 0.000 0.216 114 A C 1.835 179.495 177.584 0.126 0.000 1.186 114 A CA 1.950 54.030 52.037 0.073 0.000 0.620 114 A CB -0.624 18.424 19.000 0.079 0.000 0.822 114 A HN 0.283 nan 8.150 nan 0.000 0.443 115 N N -0.614 118.228 118.700 0.237 0.000 2.166 115 N HA -0.153 4.629 4.740 0.069 0.000 0.186 115 N C 1.787 177.497 175.510 0.335 0.000 1.019 115 N CA 1.468 54.766 53.050 0.414 0.000 0.856 115 N CB -0.384 38.346 38.487 0.405 0.000 0.993 115 N HN 0.636 nan 8.380 nan 0.000 0.426 116 R N 1.208 121.840 120.500 0.220 0.000 2.066 116 R HA -0.027 4.355 4.340 0.069 0.000 0.232 116 R C 1.401 177.790 176.300 0.149 0.000 1.131 116 R CA 1.313 57.518 56.100 0.176 0.000 0.955 116 R CB -0.017 30.375 30.300 0.152 0.000 0.851 116 R HN 0.318 nan 8.270 nan 0.000 0.432 117 E N -0.045 120.227 120.200 0.120 0.000 2.208 117 E HA -0.172 4.220 4.350 0.069 0.000 0.193 117 E C 1.834 178.460 176.600 0.043 0.000 0.988 117 E CA 0.770 57.222 56.400 0.088 0.000 0.828 117 E CB 0.126 29.851 29.700 0.042 0.000 0.763 117 E HN 0.105 nan 8.360 nan 0.000 0.478 118 K N 1.521 121.890 120.400 -0.051 0.000 2.031 118 K HA -0.109 4.253 4.320 0.069 0.000 0.205 118 K C 2.205 178.710 176.600 -0.157 0.000 1.049 118 K CA 1.347 57.464 56.287 -0.284 0.000 0.939 118 K CB -0.133 31.875 32.500 -0.820 0.000 0.717 118 K HN 0.156 nan 8.250 nan 0.000 0.438 119 M N -1.524 118.116 119.600 0.067 0.000 2.229 119 M HA -0.050 4.471 4.480 0.069 0.000 0.264 119 M C 1.485 177.872 176.300 0.145 0.000 1.063 119 M CA 1.829 57.299 55.300 0.283 0.000 1.114 119 M CB -0.670 32.201 32.600 0.451 0.000 1.387 119 M HN -0.140 nan 8.290 nan 0.000 0.420 120 T N 0.845 115.483 114.554 0.140 0.000 2.777 120 T HA -0.154 4.237 4.350 0.069 0.000 0.266 120 T C 1.978 176.816 174.700 0.229 0.000 1.040 120 T CA 1.710 63.920 62.100 0.185 0.000 1.141 120 T CB -0.323 68.689 68.868 0.240 0.000 0.868 120 T HN 0.492 nan 8.240 nan 0.000 0.444 121 Q N 0.597 120.529 119.800 0.219 0.000 2.167 121 Q HA -0.056 4.325 4.340 0.069 0.000 0.202 121 Q C 2.249 178.346 176.000 0.162 0.000 0.970 121 Q CA 1.163 57.109 55.803 0.239 0.000 0.855 121 Q CB -0.321 28.518 28.738 0.169 0.000 0.911 121 Q HN 0.553 nan 8.270 nan 0.000 0.438 122 I N 0.258 120.931 120.570 0.171 0.000 2.110 122 I HA -0.304 3.908 4.170 0.069 0.000 0.236 122 I C 2.523 178.806 176.117 0.276 0.000 1.068 122 I CA 0.898 62.354 61.300 0.260 0.000 1.333 122 I CB -0.367 37.900 38.000 0.445 0.000 1.054 122 I HN 0.186 nan 8.210 nan 0.000 0.402 123 M N -0.129 119.571 119.600 0.166 0.000 2.108 123 M HA -0.252 4.269 4.480 0.069 0.000 0.257 123 M C 2.415 178.664 176.300 -0.085 0.000 1.071 123 M CA 2.155 57.466 55.300 0.019 0.000 1.093 123 M CB -1.167 31.277 32.600 -0.259 0.000 1.345 123 M HN 0.162 nan 8.290 nan 0.000 0.403 124 F N 0.350 120.217 119.950 -0.138 0.000 2.187 124 F HA -0.086 4.482 4.527 0.069 0.000 0.295 124 F C 2.456 178.140 175.800 -0.194 0.000 1.091 124 F CA 1.221 59.045 58.000 -0.294 0.000 1.308 124 F CB -0.293 38.220 39.000 -0.812 0.000 1.030 124 F HN 0.250 nan 8.300 nan 0.000 0.487 125 E N -1.086 119.147 120.200 0.055 0.000 2.216 125 E HA -0.073 4.319 4.350 0.069 0.000 0.192 125 E C 2.133 178.764 176.600 0.052 0.000 0.973 125 E CA 1.443 57.885 56.400 0.069 0.000 0.851 125 E CB -0.129 29.633 29.700 0.103 0.000 0.804 125 E HN 0.395 nan 8.360 nan 0.000 0.477 126 T N -1.678 112.910 114.554 0.056 0.000 3.009 126 T HA 0.024 4.415 4.350 0.069 0.000 0.258 126 T C 1.458 176.028 174.700 -0.217 0.000 1.063 126 T CA 0.446 62.507 62.100 -0.065 0.000 1.139 126 T CB -0.182 68.647 68.868 -0.065 0.000 0.890 126 T HN -0.014 nan 8.240 nan 0.000 0.471 127 F N 1.201 121.170 119.950 0.030 0.000 2.717 127 F HA 0.433 5.001 4.527 0.069 0.000 0.295 127 F C 1.063 176.790 175.800 -0.121 0.000 1.117 127 F CA -0.496 57.471 58.000 -0.054 0.000 1.361 127 F CB -0.085 38.822 39.000 -0.155 0.000 1.112 127 F HN 0.085 nan 8.300 nan 0.000 0.594 128 N N 1.075 119.811 118.700 0.060 0.000 2.758 128 N HA -0.169 4.613 4.740 0.069 0.000 0.248 128 N C -0.437 175.046 175.510 -0.045 0.000 1.076 128 N CA 0.669 53.735 53.050 0.026 0.000 0.696 128 N CB -1.365 37.139 38.487 0.029 0.000 0.979 128 N HN 0.142 nan 8.380 nan 0.000 0.550 129 V N -1.576 118.235 119.914 -0.173 0.000 2.924 129 V HA 0.428 4.590 4.120 0.069 0.000 0.305 129 V C -0.615 175.358 176.094 -0.201 0.000 1.073 129 V CA -0.585 61.540 62.300 -0.292 0.000 1.098 129 V CB 1.026 32.561 31.823 -0.481 0.000 1.000 129 V HN 0.055 nan 8.190 nan 0.000 0.484 130 P HA 0.213 nan 4.420 nan 0.000 0.218 130 P C 0.323 177.663 177.300 0.066 0.000 1.152 130 P CA 1.621 64.707 63.100 -0.022 0.000 0.826 130 P CB 0.368 32.007 31.700 -0.102 0.000 0.790 131 A N -0.956 121.793 122.820 -0.119 0.000 2.612 131 A HA 0.780 5.141 4.320 0.069 0.000 0.293 131 A C -0.944 176.624 177.584 -0.027 0.000 1.075 131 A CA -0.522 51.542 52.037 0.046 0.000 0.680 131 A CB 1.174 20.153 19.000 -0.035 0.000 1.279 131 A HN 0.131 nan 8.150 nan 0.000 0.411 132 M N -0.254 119.552 119.600 0.343 0.000 2.880 132 M HA 0.880 5.401 4.480 0.069 0.000 0.269 132 M C -1.428 175.218 176.300 0.576 0.000 1.248 132 M CA -0.541 55.015 55.300 0.426 0.000 0.821 132 M CB 1.386 33.959 32.600 -0.045 0.000 1.650 132 M HN 1.326 nan 8.290 nan 0.000 0.479 133 Y N -0.362 120.089 120.300 0.252 0.000 2.558 133 Y HA 0.743 5.334 4.550 0.069 0.000 0.333 133 Y C -2.157 173.778 175.900 0.058 0.000 1.125 133 Y CA -0.960 57.198 58.100 0.096 0.000 1.039 133 Y CB 2.064 40.500 38.460 -0.039 0.000 1.331 133 Y HN 0.716 nan 8.280 nan 0.000 0.456 134 V N 5.529 125.125 119.914 -0.530 0.000 2.284 134 V HA 0.744 4.905 4.120 0.069 0.000 0.274 134 V C 0.133 176.011 176.094 -0.359 0.000 1.023 134 V CA -0.194 61.931 62.300 -0.292 0.000 0.808 134 V CB 0.440 32.155 31.823 -0.180 0.000 1.035 134 V HN 0.886 nan 8.190 nan 0.000 0.445 135 A N 5.808 128.625 122.820 -0.004 0.000 2.242 135 A HA 0.867 5.229 4.320 0.069 0.000 0.304 135 A C -0.199 177.410 177.584 0.041 0.000 1.100 135 A CA -0.577 51.536 52.037 0.127 0.000 0.860 135 A CB 0.596 19.726 19.000 0.216 0.000 1.168 135 A HN 0.697 nan 8.150 nan 0.000 0.503 136 I N -0.102 120.499 120.570 0.052 0.000 2.488 136 I HA 0.163 4.374 4.170 0.069 0.000 0.299 136 I C 1.135 177.272 176.117 0.032 0.000 0.984 136 I CA -0.262 61.053 61.300 0.026 0.000 1.250 136 I CB 1.422 39.431 38.000 0.016 0.000 1.389 136 I HN 0.848 nan 8.210 nan 0.000 0.488 137 Q N 3.170 122.980 119.800 0.018 0.000 2.083 137 Q HA -0.106 4.275 4.340 0.069 0.000 0.198 137 Q C 2.130 178.147 176.000 0.028 0.000 0.969 137 Q CA 1.655 57.475 55.803 0.028 0.000 0.838 137 Q CB -0.058 28.695 28.738 0.026 0.000 0.900 137 Q HN 0.883 nan 8.270 nan 0.000 0.436 138 A N 0.226 123.051 122.820 0.008 0.000 1.968 138 A HA -0.075 4.287 4.320 0.069 0.000 0.217 138 A C 2.261 179.847 177.584 0.003 0.000 1.169 138 A CA 0.835 52.874 52.037 0.004 0.000 0.638 138 A CB -0.374 18.618 19.000 -0.014 0.000 0.812 138 A HN 0.184 nan 8.150 nan 0.000 0.446 139 V N 0.163 120.090 119.914 0.021 0.000 2.307 139 V HA -0.231 3.930 4.120 0.069 0.000 0.245 139 V C 2.529 178.696 176.094 0.122 0.000 1.045 139 V CA 1.843 64.167 62.300 0.040 0.000 1.024 139 V CB -0.754 31.135 31.823 0.111 0.000 0.651 139 V HN 0.579 nan 8.190 nan 0.000 0.449 140 L N -0.035 121.272 121.223 0.139 0.000 2.079 140 L HA -0.189 4.193 4.340 0.069 0.000 0.210 140 L C 2.602 179.535 176.870 0.106 0.000 1.081 140 L CA 1.673 56.597 54.840 0.141 0.000 0.752 140 L CB -0.660 41.427 42.059 0.047 0.000 0.896 140 L HN 0.318 nan 8.230 nan 0.000 0.433 141 S N -0.043 115.694 115.700 0.062 0.000 2.382 141 S HA -0.173 4.339 4.470 0.069 0.000 0.228 141 S C 1.833 176.441 174.600 0.013 0.000 1.027 141 S CA 1.195 59.422 58.200 0.044 0.000 0.991 141 S CB -0.279 62.941 63.200 0.034 0.000 0.823 141 S HN 0.249 nan 8.310 nan 0.000 0.469 142 L N 0.343 121.539 121.223 -0.047 0.000 2.072 142 L HA 0.036 4.417 4.340 0.069 0.000 0.205 142 L C 1.805 178.584 176.870 -0.151 0.000 1.079 142 L CA 1.684 56.442 54.840 -0.137 0.000 0.752 142 L CB -0.657 41.247 42.059 -0.259 0.000 0.906 142 L HN 0.225 nan 8.230 nan 0.000 0.436 143 Y N -0.549 119.737 120.300 -0.025 0.000 2.314 143 Y HA -0.050 4.541 4.550 0.069 0.000 0.293 143 Y C 2.498 178.380 175.900 -0.030 0.000 1.129 143 Y CA 0.913 58.991 58.100 -0.038 0.000 1.201 143 Y CB -0.987 37.435 38.460 -0.062 0.000 0.999 143 Y HN 0.272 nan 8.280 nan 0.000 0.541 144 A N -0.220 122.673 122.820 0.121 0.000 1.902 144 A HA -0.196 4.165 4.320 0.069 0.000 0.217 144 A C 2.322 179.943 177.584 0.061 0.000 1.181 144 A CA 1.977 54.062 52.037 0.079 0.000 0.623 144 A CB -1.034 18.014 19.000 0.079 0.000 0.818 144 A HN 0.442 nan 8.150 nan 0.000 0.443 145 S N -1.414 114.313 115.700 0.044 0.000 2.607 145 S HA 0.359 4.870 4.470 0.069 0.000 0.224 145 S C 1.178 175.794 174.600 0.027 0.000 0.969 145 S CA 0.851 59.069 58.200 0.031 0.000 0.927 145 S CB -0.643 62.567 63.200 0.017 0.000 0.772 145 S HN 2.014 nan 8.310 nan 0.000 0.533 146 G N 2.129 110.951 108.800 0.038 0.000 2.401 146 G HA2 -0.206 3.796 3.960 0.069 0.000 0.283 146 G HA3 -0.206 3.796 3.960 0.069 0.000 0.283 146 G C -0.222 174.690 174.900 0.020 0.000 1.117 146 G CA -0.030 45.095 45.100 0.042 0.000 1.051 146 G HN 1.018 nan 8.290 nan 0.000 0.510 147 R N -2.717 117.777 120.500 -0.010 0.000 2.741 147 R HA 0.775 5.156 4.340 0.069 0.000 0.274 147 R C 0.441 176.642 176.300 -0.166 0.000 1.029 147 R CA -0.197 55.871 56.100 -0.054 0.000 0.880 147 R CB 0.324 30.594 30.300 -0.051 0.000 1.264 147 R HN 0.596 nan 8.270 nan 0.000 0.465 148 T N -2.872 111.588 114.554 -0.158 0.000 3.043 148 T HA 0.281 4.672 4.350 0.069 0.000 0.272 148 T C -0.269 174.311 174.700 -0.201 0.000 0.990 148 T CA -0.032 61.925 62.100 -0.239 0.000 0.897 148 T CB 0.352 69.157 68.868 -0.106 0.000 1.111 148 T HN 0.525 nan 8.240 nan 0.000 0.529 149 T N 0.710 115.184 114.554 -0.133 0.000 2.916 149 T HA 0.746 5.137 4.350 0.069 0.000 0.305 149 T C -0.200 174.489 174.700 -0.019 0.000 1.119 149 T CA -0.096 61.974 62.100 -0.051 0.000 1.008 149 T CB 1.682 70.544 68.868 -0.010 0.000 1.129 149 T HN 0.887 nan 8.240 nan 0.000 0.480 150 G N 1.044 109.853 108.800 0.015 0.000 2.340 150 G HA2 0.249 4.250 3.960 0.069 0.000 0.527 150 G HA3 0.249 4.250 3.960 0.069 0.000 0.527 150 G C -1.753 173.134 174.900 -0.022 0.000 1.381 150 G CA -0.962 44.138 45.100 -0.000 0.000 1.001 150 G HN 0.918 nan 8.290 nan 0.000 0.626 151 I N 0.591 121.144 120.570 -0.030 0.000 2.359 151 I HA 0.662 4.874 4.170 0.069 0.000 0.294 151 I C 0.069 176.174 176.117 -0.021 0.000 0.987 151 I CA -1.014 60.264 61.300 -0.038 0.000 1.225 151 I CB 1.245 39.207 38.000 -0.063 0.000 1.366 151 I HN 0.433 nan 8.210 nan 0.000 0.466 152 V N 7.769 127.672 119.914 -0.018 0.000 2.713 152 V HA 0.355 4.516 4.120 0.069 0.000 0.307 152 V C -0.346 175.756 176.094 0.012 0.000 1.052 152 V CA -0.709 61.589 62.300 -0.003 0.000 0.967 152 V CB 1.724 33.542 31.823 -0.008 0.000 1.019 152 V HN 0.583 nan 8.190 nan 0.000 0.459 153 L N 3.230 124.467 121.223 0.023 0.000 2.457 153 L HA 0.482 4.863 4.340 0.069 0.000 0.252 153 L C -0.373 176.517 176.870 0.032 0.000 1.132 153 L CA 0.062 54.919 54.840 0.029 0.000 0.938 153 L CB 0.788 42.867 42.059 0.032 0.000 1.246 153 L HN 0.655 nan 8.230 nan 0.000 0.476 154 D N 1.702 122.130 120.400 0.046 0.000 2.352 154 D HA 0.137 4.818 4.640 0.069 0.000 0.245 154 D C -0.825 175.503 176.300 0.046 0.000 1.224 154 D CA 0.369 54.398 54.000 0.048 0.000 0.879 154 D CB 1.142 41.979 40.800 0.061 0.000 1.057 154 D HN 0.361 nan 8.370 nan 0.000 0.491 155 S N 2.797 118.509 115.700 0.020 0.000 2.667 155 S HA 0.621 5.133 4.470 0.069 0.000 0.304 155 S C 0.307 174.908 174.600 0.001 0.000 1.135 155 S CA -0.599 57.602 58.200 0.003 0.000 1.125 155 S CB 0.744 63.934 63.200 -0.017 0.000 0.996 155 S HN 0.515 nan 8.310 nan 0.000 0.474 156 G N 2.587 111.389 108.800 0.002 0.000 3.182 156 G HA2 0.212 4.214 3.960 0.069 0.000 0.167 156 G HA3 0.212 4.214 3.960 0.069 0.000 0.167 156 G C 0.357 175.245 174.900 -0.021 0.000 1.537 156 G CA 0.033 45.125 45.100 -0.013 0.000 1.046 156 G HN 0.601 nan 8.290 nan 0.000 0.580 157 D N -1.212 119.169 120.400 -0.031 0.000 2.262 157 D HA 0.105 4.787 4.640 0.069 0.000 0.212 157 D C 2.351 178.615 176.300 -0.061 0.000 0.964 157 D CA 1.412 55.386 54.000 -0.043 0.000 0.875 157 D CB -0.226 40.545 40.800 -0.047 0.000 0.996 157 D HN 0.320 nan 8.370 nan 0.000 0.497 158 G N 0.071 108.837 108.800 -0.056 0.000 2.473 158 G HA2 0.223 4.225 3.960 0.069 0.000 0.212 158 G HA3 0.223 4.225 3.960 0.069 0.000 0.212 158 G C 0.561 175.467 174.900 0.009 0.000 1.211 158 G CA 1.106 46.156 45.100 -0.083 0.000 0.813 158 G HN 0.285 nan 8.290 nan 0.000 0.541 159 V N -3.313 116.622 119.914 0.036 0.000 3.160 159 V HA 0.814 4.976 4.120 0.069 0.000 0.310 159 V C -0.856 175.207 176.094 -0.052 0.000 1.181 159 V CA -0.832 61.472 62.300 0.006 0.000 1.047 159 V CB 1.541 33.368 31.823 0.007 0.000 1.068 159 V HN 0.061 nan 8.190 nan 0.000 0.441 160 T N 1.012 115.464 114.554 -0.170 0.000 2.829 160 T HA 0.725 5.116 4.350 0.069 0.000 0.280 160 T C -1.156 173.361 174.700 -0.305 0.000 0.999 160 T CA -0.108 61.901 62.100 -0.153 0.000 0.983 160 T CB 0.823 69.609 68.868 -0.136 0.000 0.968 160 T HN 0.942 nan 8.240 nan 0.000 0.446 161 H N 1.550 120.607 119.070 -0.022 0.000 3.018 161 H HA 0.363 4.961 4.556 0.069 0.000 0.334 161 H C -0.772 174.540 175.328 -0.025 0.000 0.983 161 H CA -0.821 55.213 56.048 -0.023 0.000 1.363 161 H CB 0.889 30.643 29.762 -0.013 0.000 1.668 161 H HN 0.431 nan 8.280 nan 0.000 0.513 162 N N 2.288 121.037 118.700 0.082 0.000 2.408 162 N HA 0.274 5.056 4.740 0.069 0.000 0.257 162 N C -0.981 174.542 175.510 0.023 0.000 1.064 162 N CA -0.352 52.717 53.050 0.032 0.000 0.952 162 N CB 1.464 39.949 38.487 -0.004 0.000 1.093 162 N HN 0.202 nan 8.380 nan 0.000 0.490 163 V N 4.356 124.272 119.914 0.003 0.000 2.289 163 V HA 0.343 4.505 4.120 0.069 0.000 0.272 163 V C -2.211 173.857 176.094 -0.044 0.000 1.026 163 V CA -1.788 60.498 62.300 -0.024 0.000 0.807 163 V CB 0.967 32.776 31.823 -0.022 0.000 1.044 163 V HN 0.533 nan 8.190 nan 0.000 0.443 164 P HA 0.331 nan 4.420 nan 0.000 0.267 164 P C -0.504 176.773 177.300 -0.038 0.000 1.205 164 P CA 0.367 63.428 63.100 -0.065 0.000 0.765 164 P CB 0.669 32.309 31.700 -0.100 0.000 0.828 165 I N 3.220 123.789 120.570 -0.002 0.000 2.582 165 I HA 0.400 4.612 4.170 0.069 0.000 0.292 165 I C -1.094 175.100 176.117 0.128 0.000 1.066 165 I CA -0.885 60.435 61.300 0.033 0.000 1.053 165 I CB 2.183 40.159 38.000 -0.040 0.000 1.241 165 I HN 0.273 nan 8.210 nan 0.000 0.421 166 Y N 5.121 125.428 120.300 0.011 0.000 2.354 166 Y HA 0.277 4.869 4.550 0.069 0.000 0.330 166 Y C 0.073 176.022 175.900 0.083 0.000 1.011 166 Y CA -0.694 57.423 58.100 0.029 0.000 1.099 166 Y CB 1.095 39.574 38.460 0.032 0.000 1.179 166 Y HN 0.673 nan 8.280 nan 0.000 0.442 167 E N 3.747 123.725 120.200 -0.370 0.000 2.791 167 E HA -0.268 4.124 4.350 0.069 0.000 0.271 167 E C 1.071 177.675 176.600 0.008 0.000 1.044 167 E CA 1.348 57.613 56.400 -0.224 0.000 0.814 167 E CB -1.547 28.028 29.700 -0.209 0.000 1.400 167 E HN 1.331 nan 8.360 nan 0.000 0.423 168 G N -0.897 107.886 108.800 -0.029 0.000 2.420 168 G HA2 -0.372 3.630 3.960 0.069 0.000 0.221 168 G HA3 -0.372 3.630 3.960 0.069 0.000 0.221 168 G C 0.129 175.020 174.900 -0.015 0.000 1.117 168 G CA 0.096 45.187 45.100 -0.014 0.000 0.657 168 G HN 0.221 nan 8.290 nan 0.000 0.512 169 Y N 2.522 122.845 120.300 0.038 0.000 2.442 169 Y HA 0.513 5.105 4.550 0.069 0.000 0.330 169 Y C 1.146 177.066 175.900 0.032 0.000 1.129 169 Y CA 0.248 58.377 58.100 0.048 0.000 1.365 169 Y CB 0.896 39.391 38.460 0.058 0.000 1.233 169 Y HN 0.582 nan 8.280 nan 0.000 0.529 170 A N 4.178 127.088 122.820 0.151 0.000 2.332 170 A HA 0.541 4.903 4.320 0.069 0.000 0.258 170 A C -0.604 177.010 177.584 0.049 0.000 1.087 170 A CA -0.664 51.411 52.037 0.063 0.000 0.802 170 A CB 0.255 19.265 19.000 0.017 0.000 1.042 170 A HN 0.833 nan 8.150 nan 0.000 0.489 171 L N 2.957 124.144 121.223 -0.060 0.000 2.321 171 L HA 0.273 4.654 4.340 0.069 0.000 0.272 171 L C -1.389 175.259 176.870 -0.371 0.000 1.050 171 L CA -1.600 53.093 54.840 -0.245 0.000 0.893 171 L CB 1.408 43.247 42.059 -0.366 0.000 1.272 171 L HN 0.626 nan 8.230 nan 0.000 0.435 172 P HA -0.219 nan 4.420 nan 0.000 0.215 172 P C 1.225 178.449 177.300 -0.127 0.000 1.153 172 P CA 1.660 64.697 63.100 -0.104 0.000 0.853 172 P CB -0.065 31.637 31.700 0.003 0.000 0.788 173 H N -0.278 118.794 119.070 0.004 0.000 2.489 173 H HA 0.091 4.688 4.556 0.069 0.000 0.295 173 H C 1.597 176.917 175.328 -0.013 0.000 1.082 173 H CA 1.475 57.520 56.048 -0.005 0.000 1.295 173 H CB -1.185 28.569 29.762 -0.012 0.000 1.380 173 H HN 0.164 nan 8.280 nan 0.000 0.548 174 A N 1.027 123.631 122.820 -0.361 0.000 2.303 174 A HA 0.278 4.640 4.320 0.069 0.000 0.217 174 A C 0.762 178.277 177.584 -0.115 0.000 1.205 174 A CA -0.467 51.468 52.037 -0.171 0.000 0.875 174 A CB -0.036 18.828 19.000 -0.228 0.000 0.910 174 A HN 0.310 nan 8.150 nan 0.000 0.501 175 I N 2.081 122.587 120.570 -0.106 0.000 2.618 175 I HA 0.048 4.260 4.170 0.069 0.000 0.284 175 I C -0.031 176.092 176.117 0.010 0.000 1.146 175 I CA 0.435 61.714 61.300 -0.035 0.000 1.425 175 I CB 0.598 38.588 38.000 -0.017 0.000 1.383 175 I HN 0.236 nan 8.210 nan 0.000 0.562 176 M N 6.630 126.247 119.600 0.029 0.000 2.508 176 M HA 0.495 5.017 4.480 0.069 0.000 0.327 176 M C -0.402 175.910 176.300 0.021 0.000 1.160 176 M CA -0.553 54.754 55.300 0.012 0.000 0.980 176 M CB 1.870 34.456 32.600 -0.023 0.000 1.693 176 M HN 0.527 nan 8.290 nan 0.000 0.452 177 R N 1.762 122.229 120.500 -0.056 0.000 2.686 177 R HA 0.825 5.206 4.340 0.069 0.000 0.286 177 R C -2.178 173.993 176.300 -0.215 0.000 0.969 177 R CA -0.697 55.271 56.100 -0.221 0.000 0.898 177 R CB 1.830 32.059 30.300 -0.119 0.000 1.183 177 R HN 0.586 nan 8.270 nan 0.000 0.456 178 L N 3.135 124.185 121.223 -0.288 0.000 2.516 178 L HA 0.376 4.758 4.340 0.069 0.000 0.267 178 L C -1.675 175.079 176.870 -0.193 0.000 0.957 178 L CA -0.312 54.407 54.840 -0.201 0.000 0.860 178 L CB 2.180 44.138 42.059 -0.169 0.000 1.265 178 L HN 0.689 nan 8.230 nan 0.000 0.403 179 D N 5.706 126.007 120.400 -0.165 0.000 2.713 179 D HA 0.474 5.156 4.640 0.069 0.000 0.229 179 D C -0.878 175.399 176.300 -0.038 0.000 1.136 179 D CA 0.416 54.347 54.000 -0.115 0.000 1.010 179 D CB -0.190 40.440 40.800 -0.283 0.000 1.084 179 D HN 0.373 nan 8.370 nan 0.000 0.495 180 L N -1.461 119.729 121.223 -0.055 0.000 2.565 180 L HA 0.924 5.306 4.340 0.069 0.000 0.261 180 L C -1.047 175.777 176.870 -0.077 0.000 0.932 180 L CA -0.981 53.821 54.840 -0.065 0.000 0.878 180 L CB 1.349 43.343 42.059 -0.109 0.000 1.333 180 L HN -0.007 nan 8.230 nan 0.000 0.409 181 A N 2.148 124.932 122.820 -0.061 0.000 3.251 181 A HA 0.796 5.158 4.320 0.069 0.000 0.303 181 A C 0.943 178.509 177.584 -0.029 0.000 1.144 181 A CA -0.089 51.918 52.037 -0.049 0.000 0.606 181 A CB -0.231 18.747 19.000 -0.036 0.000 1.494 181 A HN 1.459 nan 8.150 nan 0.000 0.653 182 G N -0.189 108.608 108.800 -0.004 0.000 2.556 182 G HA2 -0.297 3.704 3.960 0.069 0.000 0.220 182 G HA3 -0.297 3.704 3.960 0.069 0.000 0.220 182 G C 1.440 176.338 174.900 -0.004 0.000 1.156 182 G CA 1.714 46.824 45.100 0.018 0.000 0.766 182 G HN 0.758 nan 8.290 nan 0.000 0.583 183 R N 0.056 120.533 120.500 -0.037 0.000 2.148 183 R HA -0.044 4.338 4.340 0.069 0.000 0.227 183 R C 1.995 178.269 176.300 -0.043 0.000 1.103 183 R CA 1.459 57.527 56.100 -0.054 0.000 0.983 183 R CB -0.108 30.129 30.300 -0.104 0.000 0.874 183 R HN 0.303 nan 8.270 nan 0.000 0.451 184 D N 0.034 120.411 120.400 -0.038 0.000 2.137 184 D HA -0.104 4.578 4.640 0.069 0.000 0.202 184 D C 1.653 177.960 176.300 0.012 0.000 0.970 184 D CA 0.789 54.775 54.000 -0.023 0.000 0.837 184 D CB -0.014 40.761 40.800 -0.041 0.000 0.981 184 D HN 0.077 nan 8.370 nan 0.000 0.475 185 L N 0.634 121.858 121.223 0.002 0.000 2.093 185 L HA -0.092 4.290 4.340 0.069 0.000 0.208 185 L C 2.352 179.268 176.870 0.076 0.000 1.085 185 L CA 1.477 56.339 54.840 0.036 0.000 0.755 185 L CB -1.071 40.978 42.059 -0.017 0.000 0.904 185 L HN 0.028 nan 8.230 nan 0.000 0.435 186 T N -1.029 113.546 114.554 0.034 0.000 2.746 186 T HA -0.173 4.218 4.350 0.069 0.000 0.267 186 T C 1.446 176.129 174.700 -0.028 0.000 1.039 186 T CA 1.525 63.622 62.100 -0.004 0.000 1.142 186 T CB -0.280 68.576 68.868 -0.021 0.000 0.866 186 T HN 0.278 nan 8.240 nan 0.000 0.444 187 D N -0.136 120.261 120.400 -0.004 0.000 2.219 187 D HA -0.038 4.644 4.640 0.069 0.000 0.205 187 D C 1.580 177.900 176.300 0.034 0.000 0.970 187 D CA 0.665 54.661 54.000 -0.006 0.000 0.851 187 D CB -0.234 40.567 40.800 0.001 0.000 0.943 187 D HN 0.439 nan 8.370 nan 0.000 0.488 188 Y N 0.850 121.120 120.300 -0.049 0.000 2.243 188 Y HA -0.052 4.539 4.550 0.069 0.000 0.293 188 Y C 2.039 177.917 175.900 -0.037 0.000 1.124 188 Y CA 0.607 58.688 58.100 -0.032 0.000 1.159 188 Y CB -0.352 38.097 38.460 -0.018 0.000 1.008 188 Y HN -0.118 nan 8.280 nan 0.000 0.527 189 L N 0.348 121.534 121.223 -0.063 0.000 1.989 189 L HA -0.235 4.147 4.340 0.069 0.000 0.211 189 L C 2.507 179.237 176.870 -0.233 0.000 1.071 189 L CA 2.454 57.203 54.840 -0.151 0.000 0.749 189 L CB -1.128 40.885 42.059 -0.075 0.000 0.890 189 L HN 0.443 nan 8.230 nan 0.000 0.431 190 M N 0.282 119.736 119.600 -0.243 0.000 2.103 190 M HA -0.290 4.231 4.480 0.069 0.000 0.255 190 M C 2.105 178.303 176.300 -0.171 0.000 1.074 190 M CA 2.742 57.858 55.300 -0.306 0.000 1.090 190 M CB -0.583 31.889 32.600 -0.215 0.000 1.325 190 M HN 0.432 nan 8.290 nan 0.000 0.403 191 K N 0.540 120.840 120.400 -0.166 0.000 2.116 191 K HA 0.011 4.373 4.320 0.069 0.000 0.203 191 K C 1.800 178.297 176.600 -0.171 0.000 1.052 191 K CA 1.923 58.131 56.287 -0.131 0.000 0.952 191 K CB -1.344 31.088 32.500 -0.114 0.000 0.729 191 K HN 0.696 nan 8.250 nan 0.000 0.446 192 I N -1.677 118.695 120.570 -0.331 0.000 2.546 192 I HA 0.017 4.228 4.170 0.069 0.000 0.255 192 I C 1.746 177.806 176.117 -0.094 0.000 1.163 192 I CA 0.725 61.855 61.300 -0.284 0.000 1.457 192 I CB -0.148 37.571 38.000 -0.469 0.000 1.092 192 I HN 0.078 nan 8.210 nan 0.000 0.434 193 L N 1.948 123.158 121.223 -0.022 0.000 2.209 193 L HA -0.032 4.350 4.340 0.069 0.000 0.207 193 L C 2.632 179.706 176.870 0.339 0.000 1.094 193 L CA 2.350 57.303 54.840 0.188 0.000 0.790 193 L CB -0.770 41.411 42.059 0.203 0.000 0.932 193 L HN 0.506 nan 8.230 nan 0.000 0.447 194 T N -3.850 110.871 114.554 0.279 0.000 2.904 194 T HA -0.175 4.216 4.350 0.069 0.000 0.267 194 T C 1.732 176.480 174.700 0.081 0.000 1.059 194 T CA 1.139 63.382 62.100 0.239 0.000 1.137 194 T CB -0.381 68.617 68.868 0.217 0.000 0.879 194 T HN 0.430 nan 8.240 nan 0.000 0.467 195 E N 0.730 120.947 120.200 0.029 0.000 2.204 195 E HA -0.133 4.259 4.350 0.069 0.000 0.194 195 E C 2.497 179.074 176.600 -0.038 0.000 0.989 195 E CA 0.262 56.650 56.400 -0.020 0.000 0.824 195 E CB -0.050 29.619 29.700 -0.050 0.000 0.756 195 E HN 0.175 nan 8.360 nan 0.000 0.477 196 R N -0.463 120.025 120.500 -0.021 0.000 2.120 196 R HA -0.114 4.267 4.340 0.069 0.000 0.234 196 R C 1.429 177.612 176.300 -0.194 0.000 1.123 196 R CA 1.744 57.805 56.100 -0.065 0.000 0.975 196 R CB 0.060 30.377 30.300 0.028 0.000 0.866 196 R HN 0.419 nan 8.270 nan 0.000 0.446 197 G N -2.369 106.306 108.800 -0.208 0.000 3.110 197 G HA2 -0.168 3.834 3.960 0.069 0.000 0.205 197 G HA3 -0.168 3.834 3.960 0.069 0.000 0.205 197 G C -0.217 174.519 174.900 -0.272 0.000 1.019 197 G CA -0.232 44.697 45.100 -0.285 0.000 0.826 197 G HN 0.196 nan 8.290 nan 0.000 0.481 198 Y N 1.406 121.687 120.300 -0.033 0.000 2.220 198 Y HA 0.675 5.267 4.550 0.069 0.000 0.347 198 Y C 1.021 176.821 175.900 -0.166 0.000 1.311 198 Y CA 0.199 58.220 58.100 -0.132 0.000 1.593 198 Y CB 0.863 39.208 38.460 -0.192 0.000 1.419 198 Y HN 0.151 nan 8.280 nan 0.000 0.614 199 S N 0.055 115.655 115.700 -0.166 0.000 2.571 199 S HA 0.596 5.108 4.470 0.069 0.000 0.284 199 S C -1.668 172.684 174.600 -0.413 0.000 1.128 199 S CA -0.654 57.449 58.200 -0.163 0.000 0.970 199 S CB -0.028 63.130 63.200 -0.071 0.000 1.039 199 S HN 0.395 nan 8.310 nan 0.000 0.485 200 F N 4.919 124.898 119.950 0.049 0.000 2.449 200 F HA 0.269 4.837 4.527 0.068 0.000 0.344 200 F C 1.225 177.041 175.800 0.025 0.000 1.180 200 F CA -0.703 57.318 58.000 0.034 0.000 1.209 200 F CB 0.919 39.938 39.000 0.031 0.000 1.440 200 F HN 0.508 nan 8.300 nan 0.000 0.526 201 V N -1.840 118.141 119.914 0.113 0.000 2.283 201 V HA 0.009 4.171 4.120 0.069 0.000 0.239 201 V C 1.340 177.479 176.094 0.076 0.000 1.035 201 V CA 1.228 63.575 62.300 0.079 0.000 1.018 201 V CB -0.978 30.867 31.823 0.037 0.000 0.658 201 V HN 0.522 nan 8.190 nan 0.000 0.459 202 T N -2.355 112.237 114.554 0.062 0.000 2.689 202 T HA 0.109 4.501 4.350 0.069 0.000 0.308 202 T C 1.224 175.965 174.700 0.067 0.000 1.021 202 T CA 0.786 62.918 62.100 0.052 0.000 0.973 202 T CB 0.648 69.536 68.868 0.034 0.000 1.113 202 T HN 0.382 nan 8.240 nan 0.000 0.522 203 T N -0.632 113.952 114.554 0.050 0.000 2.951 203 T HA 0.111 4.503 4.350 0.069 0.000 0.268 203 T C 2.087 176.822 174.700 0.058 0.000 1.073 203 T CA 1.053 63.182 62.100 0.049 0.000 1.134 203 T CB -1.069 67.819 68.868 0.032 0.000 0.884 203 T HN 0.736 nan 8.240 nan 0.000 0.479 204 A N 0.944 123.798 122.820 0.056 0.000 2.119 204 A HA 0.007 4.369 4.320 0.069 0.000 0.217 204 A C 2.199 179.844 177.584 0.102 0.000 1.153 204 A CA 1.062 53.136 52.037 0.060 0.000 0.692 204 A CB -0.155 18.867 19.000 0.037 0.000 0.799 204 A HN 0.535 nan 8.150 nan 0.000 0.458 205 E N -0.375 119.908 120.200 0.138 0.000 2.099 205 E HA -0.059 4.333 4.350 0.069 0.000 0.191 205 E C 2.084 178.846 176.600 0.271 0.000 0.962 205 E CA 0.659 57.227 56.400 0.279 0.000 0.826 205 E CB -0.497 29.379 29.700 0.293 0.000 0.788 205 E HN 0.662 nan 8.360 nan 0.000 0.461 206 R N 1.314 121.912 120.500 0.163 0.000 2.127 206 R HA -0.145 4.236 4.340 0.069 0.000 0.238 206 R C 2.093 178.414 176.300 0.035 0.000 1.134 206 R CA 1.621 57.767 56.100 0.076 0.000 0.975 206 R CB 0.068 30.408 30.300 0.066 0.000 0.865 206 R HN 0.163 nan 8.270 nan 0.000 0.447 207 E N -0.069 120.164 120.200 0.055 0.000 2.190 207 E HA -0.076 4.316 4.350 0.069 0.000 0.191 207 E C 1.890 178.519 176.600 0.047 0.000 0.978 207 E CA 0.379 56.804 56.400 0.041 0.000 0.839 207 E CB 0.057 29.783 29.700 0.044 0.000 0.787 207 E HN 0.404 nan 8.360 nan 0.000 0.473 208 I N 0.377 120.998 120.570 0.085 0.000 2.617 208 I HA -0.142 4.069 4.170 0.069 0.000 0.256 208 I C 2.169 178.334 176.117 0.079 0.000 1.167 208 I CA 0.297 61.670 61.300 0.122 0.000 1.469 208 I CB 0.223 38.344 38.000 0.201 0.000 1.098 208 I HN 0.057 nan 8.210 nan 0.000 0.436 209 V N 1.358 121.273 119.914 0.001 0.000 2.568 209 V HA -0.290 3.871 4.120 0.069 0.000 0.253 209 V C 2.552 178.584 176.094 -0.102 0.000 1.072 209 V CA 2.220 64.432 62.300 -0.147 0.000 1.084 209 V CB -0.675 30.882 31.823 -0.443 0.000 0.676 209 V HN 0.485 nan 8.190 nan 0.000 0.469 210 R N -0.312 120.153 120.500 -0.058 0.000 2.073 210 R HA -0.152 4.230 4.340 0.069 0.000 0.229 210 R C 2.270 178.544 176.300 -0.043 0.000 1.120 210 R CA 1.791 57.866 56.100 -0.041 0.000 0.967 210 R CB -0.612 29.674 30.300 -0.024 0.000 0.862 210 R HN 0.679 nan 8.270 nan 0.000 0.436 211 D N 0.584 120.966 120.400 -0.030 0.000 2.144 211 D HA -0.165 4.517 4.640 0.069 0.000 0.199 211 D C 1.940 178.156 176.300 -0.141 0.000 0.984 211 D CA 1.200 55.171 54.000 -0.049 0.000 0.834 211 D CB 0.021 40.832 40.800 0.018 0.000 0.955 211 D HN 0.331 nan 8.370 nan 0.000 0.465 212 I N 0.817 121.286 120.570 -0.168 0.000 2.113 212 I HA -0.264 3.948 4.170 0.069 0.000 0.238 212 I C 2.785 178.824 176.117 -0.131 0.000 1.070 212 I CA 1.043 62.187 61.300 -0.261 0.000 1.332 212 I CB -0.379 37.527 38.000 -0.156 0.000 1.044 212 I HN 0.012 nan 8.210 nan 0.000 0.402 213 K N 1.192 121.558 120.400 -0.056 0.000 2.034 213 K HA -0.280 4.082 4.320 0.069 0.000 0.214 213 K C 1.954 178.572 176.600 0.031 0.000 1.051 213 K CA 2.177 58.484 56.287 0.034 0.000 0.931 213 K CB -0.121 32.414 32.500 0.059 0.000 0.715 213 K HN 0.376 nan 8.250 nan 0.000 0.446 214 E N 0.021 120.184 120.200 -0.062 0.000 2.077 214 E HA -0.176 4.216 4.350 0.069 0.000 0.193 214 E C 2.135 178.665 176.600 -0.117 0.000 0.989 214 E CA 1.405 57.720 56.400 -0.143 0.000 0.800 214 E CB 0.075 29.693 29.700 -0.137 0.000 0.746 214 E HN 0.327 nan 8.360 nan 0.000 0.452 215 K N 0.172 120.510 120.400 -0.104 0.000 2.098 215 K HA 0.028 4.390 4.320 0.069 0.000 0.203 215 K C 2.168 178.742 176.600 -0.044 0.000 1.051 215 K CA 0.664 56.897 56.287 -0.090 0.000 0.957 215 K CB 0.162 32.578 32.500 -0.139 0.000 0.738 215 K HN 0.074 nan 8.250 nan 0.000 0.447 216 L N 0.620 121.821 121.223 -0.036 0.000 2.221 216 L HA 0.047 4.428 4.340 0.069 0.000 0.202 216 L C 1.044 178.024 176.870 0.183 0.000 1.074 216 L CA -0.215 54.650 54.840 0.042 0.000 0.795 216 L CB -0.006 42.057 42.059 0.007 0.000 0.960 216 L HN 0.132 nan 8.230 nan 0.000 0.458 217 C N 0.824 120.252 119.300 0.214 0.000 2.665 217 C HA 0.111 4.613 4.460 0.069 0.000 0.416 217 C C 0.016 175.288 174.990 0.470 0.000 1.305 217 C CA -0.354 58.870 59.018 0.342 0.000 1.903 217 C CB -1.235 26.711 27.740 0.343 0.000 2.704 217 C HN 0.353 nan 8.230 nan 0.000 0.629 218 Y N -0.849 119.607 120.300 0.260 0.000 2.544 218 Y HA 0.624 5.216 4.550 0.069 0.000 0.342 218 Y C -0.985 175.051 175.900 0.226 0.000 1.062 218 Y CA -1.611 56.632 58.100 0.238 0.000 1.023 218 Y CB 0.385 38.946 38.460 0.170 0.000 1.308 218 Y HN 0.263 nan 8.280 nan 0.000 0.457 219 V N 3.596 123.608 119.914 0.164 0.000 2.338 219 V HA 0.559 4.721 4.120 0.069 0.000 0.255 219 V C 0.414 176.535 176.094 0.045 0.000 1.082 219 V CA -0.033 62.310 62.300 0.072 0.000 0.951 219 V CB -0.205 31.727 31.823 0.181 0.000 1.102 219 V HN 0.932 nan 8.190 nan 0.000 0.489 220 A N 7.244 129.994 122.820 -0.116 0.000 2.316 220 A HA 0.641 5.003 4.320 0.069 0.000 0.311 220 A C 0.145 177.712 177.584 -0.029 0.000 1.339 220 A CA -0.552 51.433 52.037 -0.086 0.000 0.960 220 A CB -0.020 18.754 19.000 -0.376 0.000 1.152 220 A HN 0.971 nan 8.150 nan 0.000 0.547 221 L N 0.402 121.608 121.223 -0.029 0.000 2.483 221 L HA 0.425 4.807 4.340 0.069 0.000 0.276 221 L C 0.244 177.080 176.870 -0.056 0.000 1.213 221 L CA -0.268 54.526 54.840 -0.077 0.000 0.843 221 L CB 0.021 42.031 42.059 -0.083 0.000 1.107 221 L HN 0.705 nan 8.230 nan 0.000 0.487 222 D N 1.121 121.487 120.400 -0.057 0.000 3.133 222 D HA -0.292 4.389 4.640 0.069 0.000 0.239 222 D C 0.195 176.509 176.300 0.023 0.000 1.136 222 D CA 0.779 54.765 54.000 -0.022 0.000 0.898 222 D CB -0.732 40.042 40.800 -0.043 0.000 0.959 222 D HN 0.714 nan 8.370 nan 0.000 0.415 223 F N 1.420 121.335 119.950 -0.059 0.000 2.134 223 F HA -0.102 4.467 4.527 0.069 0.000 0.299 223 F C 2.188 178.022 175.800 0.056 0.000 1.097 223 F CA 2.254 60.266 58.000 0.021 0.000 1.264 223 F CB -0.054 39.002 39.000 0.093 0.000 1.001 223 F HN 0.443 nan 8.300 nan 0.000 0.479 224 E N 0.140 120.412 120.200 0.120 0.000 2.065 224 E HA -0.308 4.083 4.350 0.069 0.000 0.201 224 E C 1.609 178.166 176.600 -0.072 0.000 1.016 224 E CA 1.932 58.351 56.400 0.031 0.000 0.818 224 E CB -0.246 29.490 29.700 0.060 0.000 0.749 224 E HN 0.394 nan 8.360 nan 0.000 0.453 225 N N 0.205 118.864 118.700 -0.069 0.000 2.463 225 N HA -0.081 4.701 4.740 0.069 0.000 0.181 225 N C 1.290 176.718 175.510 -0.135 0.000 1.078 225 N CA 0.631 53.631 53.050 -0.082 0.000 0.902 225 N CB 0.006 38.458 38.487 -0.057 0.000 0.970 225 N HN 0.224 nan 8.380 nan 0.000 0.451 226 E N 0.207 120.272 120.200 -0.224 0.000 2.274 226 E HA 0.055 4.446 4.350 0.069 0.000 0.194 226 E C 1.565 177.987 176.600 -0.298 0.000 0.996 226 E CA 0.674 56.854 56.400 -0.367 0.000 0.840 226 E CB 0.059 29.372 29.700 -0.644 0.000 0.772 226 E HN 0.085 nan 8.360 nan 0.000 0.491 227 M N -0.336 119.135 119.600 -0.216 0.000 2.200 227 M HA 0.067 4.589 4.480 0.069 0.000 0.265 227 M C 2.212 178.495 176.300 -0.029 0.000 1.066 227 M CA 1.319 56.578 55.300 -0.070 0.000 1.127 227 M CB -1.031 31.488 32.600 -0.135 0.000 1.379 227 M HN 0.243 nan 8.290 nan 0.000 0.420 228 A N -0.166 122.622 122.820 -0.054 0.000 1.972 228 A HA -0.121 4.240 4.320 0.069 0.000 0.219 228 A C 2.315 179.887 177.584 -0.020 0.000 1.169 228 A CA 2.101 54.121 52.037 -0.030 0.000 0.635 228 A CB -0.996 17.984 19.000 -0.034 0.000 0.810 228 A HN 0.462 nan 8.150 nan 0.000 0.446 229 T N 0.144 114.675 114.554 -0.038 0.000 2.737 229 T HA 0.026 4.418 4.350 0.069 0.000 0.265 229 T C 2.214 176.925 174.700 0.017 0.000 1.038 229 T CA 1.491 63.576 62.100 -0.025 0.000 1.144 229 T CB -0.382 68.449 68.868 -0.061 0.000 0.866 229 T HN 0.572 nan 8.240 nan 0.000 0.434 230 A N 1.146 123.998 122.820 0.054 0.000 2.015 230 A HA 0.322 4.683 4.320 0.069 0.000 0.219 230 A C 2.400 180.035 177.584 0.085 0.000 1.163 230 A CA 1.410 53.526 52.037 0.131 0.000 0.646 230 A CB -0.692 18.483 19.000 0.291 0.000 0.806 230 A HN 0.484 nan 8.150 nan 0.000 0.448 231 A N -0.779 122.072 122.820 0.051 0.000 2.206 231 A HA 0.202 4.563 4.320 0.069 0.000 0.211 231 A C 1.673 179.271 177.584 0.023 0.000 1.158 231 A CA 1.097 53.153 52.037 0.032 0.000 0.761 231 A CB -0.296 18.714 19.000 0.016 0.000 0.801 231 A HN 0.319 nan 8.150 nan 0.000 0.473 232 S N 0.210 115.924 115.700 0.024 0.000 2.583 232 S HA 0.202 4.713 4.470 0.069 0.000 0.239 232 S C 0.656 175.270 174.600 0.024 0.000 0.966 232 S CA 0.432 58.643 58.200 0.018 0.000 0.973 232 S CB -0.157 63.049 63.200 0.010 0.000 0.794 232 S HN 0.558 nan 8.310 nan 0.000 0.463 233 S N 2.092 117.812 115.700 0.034 0.000 3.477 233 S HA -0.183 4.329 4.470 0.069 0.000 0.357 233 S C 0.792 175.415 174.600 0.038 0.000 1.083 233 S CA 0.648 58.871 58.200 0.039 0.000 1.042 233 S CB -2.021 61.196 63.200 0.029 0.000 0.911 233 S HN 0.902 nan 8.310 nan 0.000 0.490 234 S N 0.984 116.707 115.700 0.039 0.000 2.606 234 S HA 0.426 4.938 4.470 0.069 0.000 0.257 234 S C 0.870 175.494 174.600 0.040 0.000 1.327 234 S CA -0.149 58.070 58.200 0.032 0.000 0.984 234 S CB 0.796 64.010 63.200 0.024 0.000 0.941 234 S HN 0.971 nan 8.310 nan 0.000 0.576 235 S N 0.322 116.039 115.700 0.028 0.000 3.811 235 S HA 0.189 4.700 4.470 0.069 0.000 0.205 235 S C 0.718 175.336 174.600 0.029 0.000 1.445 235 S CA -0.595 57.623 58.200 0.029 0.000 1.097 235 S CB -1.320 61.890 63.200 0.017 0.000 1.350 235 S HN 0.814 nan 8.310 nan 0.000 0.471 236 L N -2.286 118.970 121.223 0.056 0.000 2.769 236 L HA 0.502 4.884 4.340 0.069 0.000 0.240 236 L C -0.243 176.702 176.870 0.124 0.000 1.163 236 L CA -0.601 54.285 54.840 0.076 0.000 0.962 236 L CB -0.006 42.123 42.059 0.117 0.000 1.258 236 L HN 0.113 nan 8.230 nan 0.000 0.513 237 E N 1.810 122.070 120.200 0.100 0.000 2.312 237 E HA 0.458 4.850 4.350 0.069 0.000 0.259 237 E C -0.947 175.708 176.600 0.092 0.000 1.122 237 E CA -0.491 55.976 56.400 0.111 0.000 0.922 237 E CB 1.466 31.223 29.700 0.096 0.000 1.109 237 E HN 0.013 nan 8.360 nan 0.000 0.442 238 K N 0.057 120.517 120.400 0.100 0.000 2.651 238 K HA 0.232 4.594 4.320 0.069 0.000 0.259 238 K C -1.362 175.301 176.600 0.104 0.000 1.017 238 K CA -0.047 56.292 56.287 0.087 0.000 0.897 238 K CB 1.243 33.789 32.500 0.078 0.000 1.262 238 K HN 0.365 nan 8.250 nan 0.000 0.460 239 S N 2.571 118.329 115.700 0.098 0.000 2.592 239 S HA 0.426 4.937 4.470 0.069 0.000 0.271 239 S C -1.088 173.618 174.600 0.176 0.000 1.326 239 S CA -0.303 57.960 58.200 0.105 0.000 1.024 239 S CB 0.387 63.627 63.200 0.067 0.000 0.921 239 S HN 0.494 nan 8.310 nan 0.000 0.527 240 Y N 0.609 120.903 120.300 -0.011 0.000 2.482 240 Y HA 0.376 4.967 4.550 0.069 0.000 0.334 240 Y C -0.800 175.084 175.900 -0.026 0.000 1.091 240 Y CA -0.656 57.438 58.100 -0.009 0.000 1.027 240 Y CB 1.160 39.621 38.460 0.003 0.000 1.306 240 Y HN 0.709 nan 8.280 nan 0.000 0.446 241 E N 4.471 124.292 120.200 -0.632 0.000 2.204 241 E HA 0.452 4.844 4.350 0.069 0.000 0.276 241 E C -1.228 174.986 176.600 -0.643 0.000 0.974 241 E CA -0.645 55.465 56.400 -0.485 0.000 0.815 241 E CB 1.017 30.548 29.700 -0.282 0.000 1.119 241 E HN 0.643 nan 8.360 nan 0.000 0.393 242 L N 4.911 125.938 121.223 -0.328 0.000 2.464 242 L HA 0.197 4.578 4.340 0.069 0.000 0.224 242 L C -1.430 175.347 176.870 -0.155 0.000 1.219 242 L CA -1.179 53.542 54.840 -0.198 0.000 0.831 242 L CB -0.588 41.408 42.059 -0.106 0.000 1.284 242 L HN 0.635 nan 8.230 nan 0.000 0.522 243 P HA -0.097 nan 4.420 nan 0.000 0.215 243 P C -0.379 176.886 177.300 -0.057 0.000 1.157 243 P CA 1.061 64.130 63.100 -0.053 0.000 0.868 243 P CB -0.160 31.528 31.700 -0.020 0.000 0.788 244 D N -0.923 119.445 120.400 -0.054 0.000 2.414 244 D HA 0.058 4.740 4.640 0.069 0.000 0.251 244 D C 1.120 177.380 176.300 -0.066 0.000 1.252 244 D CA -0.322 53.647 54.000 -0.050 0.000 0.999 244 D CB -0.320 40.456 40.800 -0.041 0.000 1.093 244 D HN -0.003 nan 8.370 nan 0.000 0.515 245 G N -0.643 108.125 108.800 -0.055 0.000 3.414 245 G HA2 -0.029 3.973 3.960 0.069 0.000 0.258 245 G HA3 -0.029 3.973 3.960 0.069 0.000 0.258 245 G C 0.252 175.116 174.900 -0.060 0.000 1.348 245 G CA -0.179 44.887 45.100 -0.057 0.000 1.319 245 G HN 0.219 nan 8.290 nan 0.000 0.555 246 Q N 0.974 120.730 119.800 -0.074 0.000 2.325 246 Q HA 0.385 4.766 4.340 0.069 0.000 0.262 246 Q C -0.004 175.936 176.000 -0.100 0.000 0.968 246 Q CA -0.439 55.321 55.803 -0.073 0.000 0.877 246 Q CB 2.057 30.752 28.738 -0.071 0.000 1.253 246 Q HN 0.231 nan 8.270 nan 0.000 0.448 247 V N 1.846 121.712 119.914 -0.081 0.000 2.997 247 V HA 0.721 4.883 4.120 0.069 0.000 0.311 247 V C 0.064 176.096 176.094 -0.104 0.000 1.066 247 V CA -0.757 61.489 62.300 -0.089 0.000 1.039 247 V CB 1.729 33.522 31.823 -0.050 0.000 1.081 247 V HN 0.765 nan 8.190 nan 0.000 0.467 248 I N 1.160 121.660 120.570 -0.117 0.000 2.865 248 I HA 0.619 4.831 4.170 0.069 0.000 0.302 248 I C -0.732 175.339 176.117 -0.076 0.000 1.140 248 I CA -0.275 60.885 61.300 -0.234 0.000 1.021 248 I CB 2.525 40.268 38.000 -0.428 0.000 1.233 248 I HN 0.938 nan 8.210 nan 0.000 0.427 249 T N 6.485 121.028 114.554 -0.018 0.000 2.809 249 T HA 0.639 5.030 4.350 0.069 0.000 0.284 249 T C -1.014 173.787 174.700 0.169 0.000 0.992 249 T CA -0.343 61.824 62.100 0.113 0.000 0.957 249 T CB 0.451 69.413 68.868 0.157 0.000 0.942 249 T HN 0.266 nan 8.240 nan 0.000 0.439 250 I N 5.157 125.812 120.570 0.141 0.000 2.339 250 I HA 0.551 4.763 4.170 0.069 0.000 0.290 250 I C 0.975 177.185 176.117 0.156 0.000 0.994 250 I CA -0.102 61.291 61.300 0.155 0.000 1.191 250 I CB 1.642 39.718 38.000 0.127 0.000 1.343 250 I HN 0.809 nan 8.210 nan 0.000 0.458 251 G N 3.903 112.791 108.800 0.147 0.000 2.727 251 G HA2 0.080 4.082 3.960 0.069 0.000 0.212 251 G HA3 0.080 4.082 3.960 0.069 0.000 0.212 251 G C 0.818 175.792 174.900 0.123 0.000 2.076 251 G CA -0.024 45.163 45.100 0.145 0.000 0.744 251 G HN 0.550 nan 8.290 nan 0.000 0.775 252 N N 1.531 120.245 118.700 0.023 0.000 2.025 252 N HA -0.132 4.649 4.740 0.069 0.000 0.194 252 N C 1.995 177.189 175.510 -0.527 0.000 1.044 252 N CA 1.476 54.384 53.050 -0.237 0.000 0.851 252 N CB -0.169 38.218 38.487 -0.167 0.000 1.036 252 N HN 0.508 nan 8.380 nan 0.000 0.422 253 E N 1.983 122.054 120.200 -0.216 0.000 2.339 253 E HA -0.289 4.103 4.350 0.069 0.000 0.201 253 E C 1.667 178.214 176.600 -0.089 0.000 1.015 253 E CA 1.003 57.319 56.400 -0.140 0.000 0.841 253 E CB -0.371 29.304 29.700 -0.042 0.000 0.754 253 E HN 0.461 nan 8.360 nan 0.000 0.508 254 R N 0.626 121.108 120.500 -0.030 0.000 2.096 254 R HA -0.142 4.240 4.340 0.069 0.000 0.235 254 R C 2.005 178.388 176.300 0.137 0.000 1.127 254 R CA 1.912 58.101 56.100 0.148 0.000 0.968 254 R CB -0.216 30.290 30.300 0.343 0.000 0.861 254 R HN 0.404 nan 8.270 nan 0.000 0.440 255 F N -2.400 117.558 119.950 0.014 0.000 2.724 255 F HA 0.401 4.970 4.527 0.070 0.000 0.306 255 F C 1.392 177.241 175.800 0.082 0.000 1.100 255 F CA -0.625 57.258 58.000 -0.195 0.000 1.255 255 F CB -0.012 38.649 39.000 -0.565 0.000 1.072 255 F HN -0.255 nan 8.300 nan 0.000 0.589 256 R N 0.124 120.506 120.500 -0.198 0.000 2.280 256 R HA -0.026 4.355 4.340 0.069 0.000 0.207 256 R C 2.109 178.562 176.300 0.254 0.000 1.043 256 R CA 0.958 57.179 56.100 0.202 0.000 1.006 256 R CB -0.726 29.673 30.300 0.164 0.000 0.885 256 R HN 0.584 nan 8.270 nan 0.000 0.467 257 C N 1.581 120.958 119.300 0.127 0.000 2.543 257 C HA 0.098 4.599 4.460 0.069 0.000 0.281 257 C C -0.691 174.239 174.990 -0.100 0.000 1.276 257 C CA 0.327 59.433 59.018 0.147 0.000 1.700 257 C CB -0.782 27.019 27.740 0.101 0.000 2.093 257 C HN 0.203 nan 8.230 nan 0.000 0.488 258 P HA 0.001 nan 4.420 nan 0.000 0.233 258 P C 1.172 178.221 177.300 -0.417 0.000 1.167 258 P CA 1.153 63.964 63.100 -0.483 0.000 0.770 258 P CB -0.257 31.061 31.700 -0.636 0.000 0.837 259 E N -0.239 119.755 120.200 -0.343 0.000 2.265 259 E HA -0.125 4.266 4.350 0.069 0.000 0.196 259 E C 1.441 177.503 176.600 -0.895 0.000 0.996 259 E CA 1.386 57.478 56.400 -0.512 0.000 0.832 259 E CB -1.240 28.032 29.700 -0.713 0.000 0.756 259 E HN 0.103 nan 8.360 nan 0.000 0.491 260 T N 0.717 114.727 114.554 -0.906 0.000 2.849 260 T HA -0.117 4.274 4.350 0.069 0.000 0.270 260 T C 1.657 175.992 174.700 -0.609 0.000 1.066 260 T CA 1.038 62.619 62.100 -0.864 0.000 1.130 260 T CB -0.172 68.310 68.868 -0.643 0.000 0.864 260 T HN 0.192 nan 8.240 nan 0.000 0.481 261 L N -0.546 120.299 121.223 -0.630 0.000 2.131 261 L HA -0.005 4.377 4.340 0.069 0.000 0.210 261 L C 1.833 178.280 176.870 -0.706 0.000 1.092 261 L CA 1.271 55.696 54.840 -0.691 0.000 0.759 261 L CB -0.465 41.049 42.059 -0.910 0.000 0.903 261 L HN 0.265 nan 8.230 nan 0.000 0.435 262 F N -1.140 118.630 119.950 -0.300 0.000 2.717 262 F HA 0.148 4.717 4.527 0.070 0.000 0.295 262 F C 0.746 176.412 175.800 -0.223 0.000 1.117 262 F CA -0.180 57.700 58.000 -0.200 0.000 1.361 262 F CB 0.124 38.945 39.000 -0.299 0.000 1.112 262 F HN -0.051 nan 8.300 nan 0.000 0.594 263 Q N 0.145 119.751 119.800 -0.323 0.000 2.464 263 Q HA 0.290 4.671 4.340 0.069 0.000 0.256 263 Q C -2.061 173.772 176.000 -0.280 0.000 1.020 263 Q CA -1.652 53.977 55.803 -0.290 0.000 0.716 263 Q CB 1.748 30.245 28.738 -0.401 0.000 1.230 263 Q HN -0.117 nan 8.270 nan 0.000 0.494 264 P HA -0.161 nan 4.420 nan 0.000 0.223 264 P C 0.897 178.173 177.300 -0.039 0.000 1.151 264 P CA 0.984 64.011 63.100 -0.121 0.000 0.787 264 P CB 0.348 31.994 31.700 -0.091 0.000 0.788 265 S N -1.986 113.735 115.700 0.036 0.000 2.469 265 S HA -0.160 4.352 4.470 0.069 0.000 0.238 265 S C 1.690 176.363 174.600 0.121 0.000 0.998 265 S CA 0.680 58.924 58.200 0.073 0.000 0.957 265 S CB -1.578 61.671 63.200 0.081 0.000 0.764 265 S HN -0.074 nan 8.310 nan 0.000 0.514 266 F N 2.969 122.816 119.950 -0.173 0.000 2.065 266 F HA 0.001 4.569 4.527 0.069 0.000 0.298 266 F C 2.017 177.680 175.800 -0.228 0.000 1.112 266 F CA 0.958 58.817 58.000 -0.235 0.000 1.212 266 F CB -0.595 38.131 39.000 -0.457 0.000 0.975 266 F HN 0.353 nan 8.300 nan 0.000 0.476 267 I N -2.567 117.959 120.570 -0.073 0.000 3.806 267 I HA 0.432 4.643 4.170 0.069 0.000 0.321 267 I C 1.465 177.575 176.117 -0.012 0.000 1.315 267 I CA 0.691 61.952 61.300 -0.065 0.000 1.148 267 I CB -0.660 37.264 38.000 -0.127 0.000 1.028 267 I HN 0.273 nan 8.210 nan 0.000 0.415 268 G N 1.426 110.227 108.800 0.001 0.000 2.205 268 G HA2 -0.293 3.708 3.960 0.069 0.000 0.261 268 G HA3 -0.293 3.708 3.960 0.069 0.000 0.261 268 G C 0.305 175.199 174.900 -0.009 0.000 0.980 268 G CA 0.209 45.310 45.100 0.002 0.000 0.632 268 G HN 0.455 nan 8.290 nan 0.000 0.533 269 M N 0.940 120.526 119.600 -0.024 0.000 2.228 269 M HA 0.229 4.751 4.480 0.069 0.000 0.351 269 M C 0.218 176.502 176.300 -0.027 0.000 1.233 269 M CA 0.445 55.724 55.300 -0.034 0.000 1.129 269 M CB 0.501 33.066 32.600 -0.058 0.000 1.604 269 M HN -0.018 nan 8.290 nan 0.000 0.457 270 E N 2.762 122.946 120.200 -0.026 0.000 2.674 270 E HA 0.197 4.589 4.350 0.069 0.000 0.240 270 E C -0.385 176.198 176.600 -0.028 0.000 1.213 270 E CA -0.162 56.227 56.400 -0.019 0.000 1.357 270 E CB 0.090 29.782 29.700 -0.013 0.000 1.467 270 E HN 0.675 nan 8.360 nan 0.000 0.448 271 S N -1.010 114.667 115.700 -0.039 0.000 2.823 271 S HA 0.850 5.361 4.470 0.069 0.000 0.316 271 S C 0.129 174.699 174.600 -0.049 0.000 1.116 271 S CA -0.838 57.332 58.200 -0.049 0.000 0.911 271 S CB 1.732 64.892 63.200 -0.066 0.000 1.276 271 S HN 0.171 nan 8.310 nan 0.000 0.565 272 A N -0.161 122.621 122.820 -0.064 0.000 2.282 272 A HA 0.814 5.176 4.320 0.069 0.000 0.319 272 A C 0.627 178.156 177.584 -0.093 0.000 1.121 272 A CA -0.357 51.633 52.037 -0.079 0.000 0.836 272 A CB 0.057 19.001 19.000 -0.092 0.000 1.146 272 A HN 1.283 nan 8.150 nan 0.000 0.494 273 G N -0.601 108.139 108.800 -0.100 0.000 2.616 273 G HA2 0.416 4.418 3.960 0.069 0.000 0.268 273 G HA3 0.416 4.418 3.960 0.069 0.000 0.268 273 G C 0.554 175.428 174.900 -0.043 0.000 1.213 273 G CA -0.412 44.685 45.100 -0.005 0.000 0.926 273 G HN 0.462 nan 8.290 nan 0.000 0.523 274 I N 0.658 121.253 120.570 0.042 0.000 2.286 274 I HA -0.138 4.074 4.170 0.069 0.000 0.248 274 I C 2.690 178.909 176.117 0.170 0.000 1.115 274 I CA 1.355 62.673 61.300 0.031 0.000 1.392 274 I CB -0.542 37.401 38.000 -0.094 0.000 1.065 274 I HN 0.713 nan 8.210 nan 0.000 0.418 275 H N 0.428 119.640 119.070 0.237 0.000 2.353 275 H HA -0.080 4.518 4.556 0.069 0.000 0.300 275 H C 1.664 177.071 175.328 0.131 0.000 1.090 275 H CA 1.698 57.856 56.048 0.183 0.000 1.327 275 H CB -0.805 29.037 29.762 0.132 0.000 1.383 275 H HN 0.433 nan 8.280 nan 0.000 0.508 276 E N 0.381 120.230 120.200 -0.586 0.000 2.107 276 E HA -0.069 4.323 4.350 0.069 0.000 0.191 276 E C 2.215 178.778 176.600 -0.062 0.000 0.982 276 E CA 1.329 57.544 56.400 -0.309 0.000 0.809 276 E CB 0.038 29.498 29.700 -0.401 0.000 0.756 276 E HN 0.501 nan 8.360 nan 0.000 0.459 277 T N 0.815 115.320 114.554 -0.081 0.000 2.684 277 T HA -0.155 4.237 4.350 0.069 0.000 0.267 277 T C 2.024 176.720 174.700 -0.005 0.000 1.036 277 T CA 1.799 63.876 62.100 -0.038 0.000 1.148 277 T CB -0.451 68.386 68.868 -0.051 0.000 0.863 277 T HN 0.184 nan 8.240 nan 0.000 0.436 278 T N 0.779 115.349 114.554 0.026 0.000 2.788 278 T HA -0.097 4.294 4.350 0.069 0.000 0.268 278 T C 1.604 176.323 174.700 0.031 0.000 1.044 278 T CA 1.158 63.277 62.100 0.031 0.000 1.139 278 T CB -0.434 68.482 68.868 0.079 0.000 0.867 278 T HN 0.490 nan 8.240 nan 0.000 0.454 279 Y N 2.259 122.542 120.300 -0.027 0.000 2.153 279 Y HA -0.064 4.528 4.550 0.069 0.000 0.289 279 Y C 2.033 177.914 175.900 -0.032 0.000 1.127 279 Y CA 1.297 59.394 58.100 -0.005 0.000 1.131 279 Y CB -0.590 37.892 38.460 0.037 0.000 0.995 279 Y HN 0.223 nan 8.280 nan 0.000 0.505 280 N N -0.938 117.760 118.700 -0.003 0.000 2.309 280 N HA -0.176 4.606 4.740 0.069 0.000 0.182 280 N C 1.992 177.431 175.510 -0.119 0.000 1.018 280 N CA 0.950 53.949 53.050 -0.084 0.000 0.876 280 N CB -0.244 38.248 38.487 0.010 0.000 0.972 280 N HN 0.258 nan 8.380 nan 0.000 0.434 281 S N 0.842 116.484 115.700 -0.098 0.000 2.368 281 S HA -0.034 4.477 4.470 0.069 0.000 0.225 281 S C 1.810 176.321 174.600 -0.147 0.000 1.030 281 S CA 0.830 58.970 58.200 -0.100 0.000 0.999 281 S CB -0.171 62.982 63.200 -0.077 0.000 0.844 281 S HN 0.218 nan 8.310 nan 0.000 0.459 282 I N 0.618 121.056 120.570 -0.221 0.000 2.202 282 I HA -0.138 4.074 4.170 0.069 0.000 0.242 282 I C 2.389 178.355 176.117 -0.252 0.000 1.091 282 I CA 1.083 62.213 61.300 -0.284 0.000 1.368 282 I CB -0.312 37.401 38.000 -0.480 0.000 1.058 282 I HN 0.319 nan 8.210 nan 0.000 0.410 283 M N 0.552 119.958 119.600 -0.322 0.000 2.337 283 M HA -0.180 4.342 4.480 0.069 0.000 0.261 283 M C 1.414 177.635 176.300 -0.131 0.000 1.067 283 M CA 1.589 56.731 55.300 -0.262 0.000 1.074 283 M CB -0.541 31.850 32.600 -0.348 0.000 1.395 283 M HN -0.015 nan 8.290 nan 0.000 0.431 284 K N -1.002 119.341 120.400 -0.094 0.000 2.708 284 K HA 0.196 4.557 4.320 0.069 0.000 0.219 284 K C -0.545 176.090 176.600 0.058 0.000 1.068 284 K CA -0.230 56.050 56.287 -0.011 0.000 1.212 284 K CB -0.122 32.385 32.500 0.012 0.000 0.978 284 K HN 0.290 nan 8.250 nan 0.000 0.475 285 C N -0.567 118.731 119.300 -0.003 0.000 3.028 285 C HA 0.293 4.794 4.460 0.069 0.000 0.338 285 C C 0.192 175.161 174.990 -0.035 0.000 1.366 285 C CA -1.155 57.882 59.018 0.032 0.000 1.610 285 C CB 1.564 29.280 27.740 -0.040 0.000 2.063 285 C HN 0.417 nan 8.230 nan 0.000 0.463 286 D N -0.124 120.240 120.400 -0.061 0.000 2.399 286 D HA 0.199 4.880 4.640 0.069 0.000 0.241 286 D C 0.712 176.954 176.300 -0.095 0.000 1.133 286 D CA -0.062 53.880 54.000 -0.095 0.000 0.890 286 D CB 0.576 41.297 40.800 -0.132 0.000 1.201 286 D HN 0.333 nan 8.370 nan 0.000 0.432 287 I N 1.641 122.167 120.570 -0.072 0.000 2.546 287 I HA -0.115 4.096 4.170 0.069 0.000 0.255 287 I C 1.597 177.686 176.117 -0.047 0.000 1.163 287 I CA 0.754 62.025 61.300 -0.048 0.000 1.457 287 I CB -0.274 37.709 38.000 -0.030 0.000 1.092 287 I HN 0.353 nan 8.210 nan 0.000 0.434 288 D N 0.817 121.175 120.400 -0.071 0.000 2.363 288 D HA 0.061 4.743 4.640 0.069 0.000 0.226 288 D C 1.653 177.895 176.300 -0.097 0.000 1.020 288 D CA 0.930 54.891 54.000 -0.066 0.000 0.892 288 D CB 0.221 40.982 40.800 -0.065 0.000 0.900 288 D HN 0.540 nan 8.370 nan 0.000 0.531 289 I N -3.627 116.852 120.570 -0.151 0.000 4.102 289 I HA 0.276 4.488 4.170 0.069 0.000 0.325 289 I C 1.390 177.451 176.117 -0.093 0.000 1.471 289 I CA -0.466 60.715 61.300 -0.198 0.000 1.133 289 I CB 0.498 38.154 38.000 -0.574 0.000 1.184 289 I HN -0.313 nan 8.210 nan 0.000 0.451 290 R N 2.556 123.034 120.500 -0.038 0.000 2.115 290 R HA -0.034 4.348 4.340 0.069 0.000 0.226 290 R C 2.072 178.453 176.300 0.134 0.000 1.100 290 R CA 1.233 57.331 56.100 -0.002 0.000 0.980 290 R CB -0.252 30.088 30.300 0.067 0.000 0.875 290 R HN 0.457 nan 8.270 nan 0.000 0.445 291 K N 1.158 121.651 120.400 0.156 0.000 2.152 291 K HA -0.167 4.195 4.320 0.069 0.000 0.206 291 K C 0.877 177.570 176.600 0.156 0.000 1.048 291 K CA 1.639 58.037 56.287 0.186 0.000 0.933 291 K CB -0.219 32.347 32.500 0.109 0.000 0.721 291 K HN 0.105 nan 8.250 nan 0.000 0.447 292 D N 1.095 121.562 120.400 0.112 0.000 2.123 292 D HA -0.070 4.612 4.640 0.069 0.000 0.200 292 D C 2.126 178.474 176.300 0.080 0.000 0.976 292 D CA 0.790 54.855 54.000 0.107 0.000 0.831 292 D CB -0.061 40.831 40.800 0.153 0.000 0.974 292 D HN 0.096 nan 8.370 nan 0.000 0.469 293 L N 0.109 121.351 121.223 0.030 0.000 2.056 293 L HA -0.139 4.242 4.340 0.069 0.000 0.207 293 L C 2.288 179.133 176.870 -0.043 0.000 1.078 293 L CA 1.218 56.029 54.840 -0.048 0.000 0.749 293 L CB -1.110 40.853 42.059 -0.160 0.000 0.901 293 L HN 0.048 nan 8.230 nan 0.000 0.433 294 Y N -0.363 119.954 120.300 0.028 0.000 2.165 294 Y HA -0.231 4.360 4.550 0.069 0.000 0.286 294 Y C 2.489 178.410 175.900 0.036 0.000 1.155 294 Y CA 1.430 59.552 58.100 0.037 0.000 1.164 294 Y CB -0.807 37.676 38.460 0.039 0.000 0.978 294 Y HN 0.153 nan 8.280 nan 0.000 0.513 295 A N -0.394 122.543 122.820 0.194 0.000 1.970 295 A HA -0.067 4.295 4.320 0.069 0.000 0.216 295 A C 0.911 178.544 177.584 0.081 0.000 1.170 295 A CA 1.097 53.205 52.037 0.119 0.000 0.645 295 A CB -0.405 18.653 19.000 0.096 0.000 0.816 295 A HN 0.335 nan 8.150 nan 0.000 0.447 296 N N 0.975 119.715 118.700 0.066 0.000 3.271 296 N HA 0.154 4.935 4.740 0.069 0.000 0.303 296 N C -0.851 174.675 175.510 0.027 0.000 1.415 296 N CA -0.049 53.024 53.050 0.039 0.000 1.159 296 N CB -0.281 38.221 38.487 0.026 0.000 1.432 296 N HN 0.492 nan 8.380 nan 0.000 0.521 297 N N 0.339 119.064 118.700 0.041 0.000 2.767 297 N HA 0.171 4.953 4.740 0.069 0.000 0.238 297 N C -0.601 174.930 175.510 0.035 0.000 1.083 297 N CA -0.359 52.712 53.050 0.036 0.000 0.964 297 N CB 0.488 39.012 38.487 0.061 0.000 1.252 297 N HN -0.068 nan 8.380 nan 0.000 0.512 298 V N 2.834 122.760 119.914 0.020 0.000 2.953 298 V HA 0.275 4.437 4.120 0.069 0.000 0.304 298 V C 0.367 176.478 176.094 0.028 0.000 1.073 298 V CA -0.221 62.092 62.300 0.020 0.000 1.064 298 V CB 1.401 33.227 31.823 0.004 0.000 1.047 298 V HN 0.622 nan 8.190 nan 0.000 0.478 299 M N 3.016 122.635 119.600 0.032 0.000 2.395 299 M HA 0.617 5.139 4.480 0.069 0.000 0.307 299 M C -0.430 175.888 176.300 0.029 0.000 1.091 299 M CA 0.219 55.541 55.300 0.036 0.000 0.919 299 M CB 2.077 34.705 32.600 0.046 0.000 1.662 299 M HN 0.928 nan 8.290 nan 0.000 0.440 300 S N 2.023 117.738 115.700 0.026 0.000 2.671 300 S HA 1.027 5.538 4.470 0.069 0.000 0.277 300 S C -0.263 174.341 174.600 0.007 0.000 1.165 300 S CA -0.323 57.888 58.200 0.019 0.000 0.822 300 S CB 1.257 64.474 63.200 0.029 0.000 1.150 300 S HN 1.675 nan 8.310 nan 0.000 0.479 301 G N -0.463 108.330 108.800 -0.012 0.000 2.746 301 G HA2 0.276 4.278 3.960 0.069 0.000 0.685 301 G HA3 0.276 4.278 3.960 0.069 0.000 0.685 301 G C 0.616 175.471 174.900 -0.074 0.000 1.350 301 G CA -0.014 45.066 45.100 -0.033 0.000 0.837 301 G HN 1.753 nan 8.290 nan 0.000 0.564 302 G N -1.571 107.172 108.800 -0.095 0.000 2.426 302 G HA2 0.202 4.204 3.960 0.069 0.000 0.214 302 G HA3 0.202 4.204 3.960 0.069 0.000 0.214 302 G C 1.537 176.371 174.900 -0.110 0.000 1.156 302 G CA 1.851 46.869 45.100 -0.137 0.000 0.802 302 G HN 1.328 nan 8.290 nan 0.000 0.534 303 T N 1.245 115.786 114.554 -0.023 0.000 3.361 303 T HA 0.069 4.460 4.350 0.069 0.000 0.251 303 T C 2.150 176.979 174.700 0.216 0.000 1.131 303 T CA 1.315 63.489 62.100 0.124 0.000 1.001 303 T CB -0.213 68.735 68.868 0.133 0.000 1.003 303 T HN 0.507 nan 8.240 nan 0.000 0.558 304 T N -1.763 112.843 114.554 0.086 0.000 3.023 304 T HA 0.225 4.616 4.350 0.069 0.000 0.253 304 T C 1.767 176.524 174.700 0.095 0.000 1.038 304 T CA -0.306 61.864 62.100 0.118 0.000 0.962 304 T CB -0.079 68.823 68.868 0.058 0.000 1.018 304 T HN 0.093 nan 8.240 nan 0.000 0.521 305 M N 1.009 120.582 119.600 -0.045 0.000 2.549 305 M HA 0.188 4.709 4.480 0.069 0.000 0.260 305 M C -0.301 175.952 176.300 -0.079 0.000 1.076 305 M CA 0.161 55.398 55.300 -0.105 0.000 1.090 305 M CB -1.215 31.262 32.600 -0.205 0.000 1.418 305 M HN 0.333 nan 8.290 nan 0.000 0.486 306 Y N 1.527 121.842 120.300 0.026 0.000 2.721 306 Y HA 0.040 4.632 4.550 0.069 0.000 0.329 306 Y C -1.721 174.233 175.900 0.090 0.000 1.211 306 Y CA -1.844 56.292 58.100 0.060 0.000 1.512 306 Y CB -0.825 37.668 38.460 0.055 0.000 1.249 306 Y HN 0.105 nan 8.280 nan 0.000 0.549 307 P HA 0.084 nan 4.420 nan 0.000 0.269 307 P C 0.682 178.121 177.300 0.232 0.000 1.209 307 P CA 0.955 64.173 63.100 0.195 0.000 0.776 307 P CB 0.727 32.528 31.700 0.170 0.000 0.876 308 G N 2.060 110.961 108.800 0.168 0.000 2.143 308 G HA2 -0.308 3.694 3.960 0.069 0.000 0.248 308 G HA3 -0.308 3.694 3.960 0.069 0.000 0.248 308 G C 0.703 175.684 174.900 0.134 0.000 0.991 308 G CA 0.233 45.421 45.100 0.147 0.000 0.689 308 G HN 0.571 nan 8.290 nan 0.000 0.522 309 I N -0.074 120.592 120.570 0.160 0.000 2.333 309 I HA 0.218 4.430 4.170 0.069 0.000 0.246 309 I C 2.791 178.996 176.117 0.146 0.000 1.106 309 I CA 1.812 63.227 61.300 0.192 0.000 1.411 309 I CB -0.183 37.944 38.000 0.213 0.000 1.082 309 I HN 0.296 nan 8.210 nan 0.000 0.420 310 A N 0.528 123.412 122.820 0.107 0.000 1.877 310 A HA -0.246 4.116 4.320 0.069 0.000 0.216 310 A C 1.917 179.530 177.584 0.048 0.000 1.186 310 A CA 2.078 54.163 52.037 0.079 0.000 0.620 310 A CB -0.797 18.243 19.000 0.066 0.000 0.822 310 A HN 0.450 nan 8.150 nan 0.000 0.443 311 D N -0.657 119.765 120.400 0.037 0.000 2.133 311 D HA -0.163 4.519 4.640 0.069 0.000 0.195 311 D C 2.101 178.374 176.300 -0.044 0.000 0.997 311 D CA 1.022 55.025 54.000 0.005 0.000 0.840 311 D CB -0.298 40.510 40.800 0.013 0.000 0.947 311 D HN 0.196 nan 8.370 nan 0.000 0.452 312 R N 0.036 120.495 120.500 -0.069 0.000 2.062 312 R HA 0.015 4.397 4.340 0.069 0.000 0.229 312 R C 2.181 178.307 176.300 -0.290 0.000 1.128 312 R CA 0.570 56.520 56.100 -0.249 0.000 0.960 312 R CB -0.416 29.670 30.300 -0.357 0.000 0.855 312 R HN 0.207 nan 8.270 nan 0.000 0.432 313 M N 0.600 120.142 119.600 -0.096 0.000 2.086 313 M HA -0.163 4.359 4.480 0.069 0.000 0.261 313 M C 2.139 178.445 176.300 0.009 0.000 1.067 313 M CA 1.431 56.737 55.300 0.010 0.000 1.116 313 M CB -0.956 31.724 32.600 0.134 0.000 1.348 313 M HN 0.084 nan 8.290 nan 0.000 0.407 314 Q N 0.898 120.706 119.800 0.013 0.000 2.029 314 Q HA -0.210 4.171 4.340 0.069 0.000 0.209 314 Q C 1.961 177.957 176.000 -0.007 0.000 0.999 314 Q CA 1.716 57.532 55.803 0.020 0.000 0.857 314 Q CB -0.284 28.463 28.738 0.015 0.000 0.926 314 Q HN 0.351 nan 8.270 nan 0.000 0.415 315 K N 0.456 120.827 120.400 -0.049 0.000 2.063 315 K HA -0.137 4.225 4.320 0.069 0.000 0.208 315 K C 1.928 178.482 176.600 -0.076 0.000 1.048 315 K CA 0.976 57.222 56.287 -0.068 0.000 0.928 315 K CB -0.129 32.312 32.500 -0.098 0.000 0.713 315 K HN 0.268 nan 8.250 nan 0.000 0.442 316 E N 0.877 121.015 120.200 -0.104 0.000 2.016 316 E HA -0.113 4.278 4.350 0.069 0.000 0.190 316 E C 2.191 178.805 176.600 0.023 0.000 0.985 316 E CA 1.045 57.393 56.400 -0.086 0.000 0.802 316 E CB -0.333 29.259 29.700 -0.180 0.000 0.762 316 E HN 0.476 nan 8.360 nan 0.000 0.448 317 I N 0.296 120.916 120.570 0.083 0.000 2.394 317 I HA -0.163 4.048 4.170 0.069 0.000 0.251 317 I C 2.323 178.497 176.117 0.094 0.000 1.136 317 I CA 1.847 63.237 61.300 0.151 0.000 1.425 317 I CB -0.896 37.255 38.000 0.252 0.000 1.079 317 I HN -0.035 nan 8.210 nan 0.000 0.425 318 T N -0.512 114.064 114.554 0.037 0.000 2.904 318 T HA 0.150 4.542 4.350 0.069 0.000 0.267 318 T C 2.008 176.685 174.700 -0.037 0.000 1.059 318 T CA 0.862 62.953 62.100 -0.015 0.000 1.137 318 T CB -0.392 68.464 68.868 -0.019 0.000 0.879 318 T HN 0.456 nan 8.240 nan 0.000 0.467 319 A N 0.462 123.260 122.820 -0.037 0.000 2.067 319 A HA 0.424 4.786 4.320 0.069 0.000 0.217 319 A C 2.212 179.753 177.584 -0.072 0.000 1.156 319 A CA 0.575 52.581 52.037 -0.051 0.000 0.683 319 A CB -0.549 18.418 19.000 -0.054 0.000 0.808 319 A HN 0.530 nan 8.150 nan 0.000 0.455 320 L N -1.522 119.648 121.223 -0.089 0.000 2.286 320 L HA 0.346 4.727 4.340 0.069 0.000 0.203 320 L C 1.739 178.472 176.870 -0.228 0.000 1.068 320 L CA 0.625 55.334 54.840 -0.217 0.000 0.811 320 L CB -0.210 41.663 42.059 -0.311 0.000 0.989 320 L HN 0.364 nan 8.230 nan 0.000 0.467 321 A N 0.296 123.086 122.820 -0.049 0.000 2.256 321 A HA 0.382 4.744 4.320 0.069 0.000 0.276 321 A C -2.206 175.359 177.584 -0.032 0.000 1.259 321 A CA -0.877 51.214 52.037 0.090 0.000 0.813 321 A CB -1.015 17.975 19.000 -0.017 0.000 1.200 321 A HN 0.105 nan 8.150 nan 0.000 0.506 322 P HA 0.201 nan 4.420 nan 0.000 0.270 322 P C 0.469 177.710 177.300 -0.098 0.000 1.223 322 P CA 0.013 63.068 63.100 -0.075 0.000 0.785 322 P CB 0.647 32.298 31.700 -0.082 0.000 0.923 323 S N 0.308 115.971 115.700 -0.062 0.000 2.357 323 S HA -0.114 4.398 4.470 0.069 0.000 0.221 323 S C 1.635 176.199 174.600 -0.059 0.000 1.031 323 S CA 1.877 60.044 58.200 -0.055 0.000 0.982 323 S CB -1.144 62.035 63.200 -0.036 0.000 0.853 323 S HN 0.737 nan 8.310 nan 0.000 0.458 324 T N -0.553 113.969 114.554 -0.053 0.000 3.160 324 T HA 0.226 4.617 4.350 0.069 0.000 0.257 324 T C 0.411 175.073 174.700 -0.063 0.000 1.147 324 T CA 0.029 62.102 62.100 -0.046 0.000 1.064 324 T CB -0.426 68.423 68.868 -0.030 0.000 0.949 324 T HN 0.092 nan 8.240 nan 0.000 0.526 325 M N 2.458 121.991 119.600 -0.111 0.000 2.233 325 M HA 0.316 4.838 4.480 0.069 0.000 0.350 325 M C -0.013 176.214 176.300 -0.122 0.000 1.176 325 M CA -0.582 54.619 55.300 -0.164 0.000 1.150 325 M CB 0.731 33.105 32.600 -0.376 0.000 1.530 325 M HN 0.044 nan 8.290 nan 0.000 0.459 326 K N 4.480 124.839 120.400 -0.068 0.000 2.264 326 K HA 0.458 4.820 4.320 0.069 0.000 0.277 326 K C -1.642 174.970 176.600 0.021 0.000 1.067 326 K CA -0.427 55.851 56.287 -0.016 0.000 0.900 326 K CB 0.325 32.833 32.500 0.014 0.000 1.124 326 K HN 0.637 nan 8.250 nan 0.000 0.469 327 I N 3.638 124.222 120.570 0.023 0.000 2.562 327 I HA 0.390 4.601 4.170 0.069 0.000 0.301 327 I C -0.549 175.614 176.117 0.075 0.000 1.003 327 I CA -0.303 61.049 61.300 0.087 0.000 1.127 327 I CB 1.814 39.863 38.000 0.082 0.000 1.304 327 I HN 0.495 nan 8.210 nan 0.000 0.446 328 K N 5.981 126.437 120.400 0.093 0.000 2.651 328 K HA 0.425 4.787 4.320 0.069 0.000 0.259 328 K C -1.891 174.752 176.600 0.072 0.000 1.017 328 K CA -0.493 55.835 56.287 0.069 0.000 0.897 328 K CB 1.128 33.662 32.500 0.057 0.000 1.262 328 K HN 0.396 nan 8.250 nan 0.000 0.460 329 I N 5.688 126.298 120.570 0.066 0.000 2.312 329 I HA 0.257 4.469 4.170 0.069 0.000 0.291 329 I C 0.088 176.238 176.117 0.055 0.000 1.031 329 I CA -0.716 60.623 61.300 0.066 0.000 1.293 329 I CB 0.410 38.453 38.000 0.072 0.000 1.403 329 I HN 0.497 nan 8.210 nan 0.000 0.484 330 I N 5.475 126.075 120.570 0.050 0.000 2.437 330 I HA 0.573 4.785 4.170 0.069 0.000 0.298 330 I C 0.425 176.568 176.117 0.044 0.000 0.984 330 I CA -0.138 61.188 61.300 0.042 0.000 1.214 330 I CB 1.769 39.790 38.000 0.035 0.000 1.365 330 I HN 0.680 nan 8.210 nan 0.000 0.469 331 A N 6.685 129.530 122.820 0.042 0.000 2.872 331 A HA 0.685 5.047 4.320 0.069 0.000 0.305 331 A C -2.684 174.923 177.584 0.039 0.000 1.171 331 A CA -1.123 50.940 52.037 0.042 0.000 0.782 331 A CB -0.142 18.887 19.000 0.050 0.000 1.329 331 A HN 0.446 nan 8.150 nan 0.000 0.432 332 P HA 0.198 nan 4.420 nan 0.000 0.268 332 P C -1.788 175.537 177.300 0.041 0.000 1.205 332 P CA -1.020 62.105 63.100 0.043 0.000 0.771 332 P CB 0.678 32.408 31.700 0.050 0.000 0.858 333 P HA -0.133 nan 4.420 nan 0.000 0.228 333 P C 0.002 177.331 177.300 0.048 0.000 1.151 333 P CA 1.316 64.439 63.100 0.038 0.000 0.770 333 P CB 0.166 31.890 31.700 0.040 0.000 0.786 334 E N -0.184 120.062 120.200 0.076 0.000 2.411 334 E HA 0.084 4.475 4.350 0.069 0.000 0.204 334 E C 1.518 178.176 176.600 0.097 0.000 1.059 334 E CA -0.224 56.255 56.400 0.132 0.000 1.112 334 E CB -0.484 29.327 29.700 0.184 0.000 1.168 334 E HN 0.375 nan 8.360 nan 0.000 0.445 335 R N 1.442 121.958 120.500 0.026 0.000 2.235 335 R HA -0.070 4.311 4.340 0.069 0.000 0.213 335 R C 1.443 177.707 176.300 -0.061 0.000 1.059 335 R CA 0.996 57.099 56.100 0.006 0.000 0.997 335 R CB -0.429 29.875 30.300 0.007 0.000 0.884 335 R HN 0.169 nan 8.270 nan 0.000 0.462 336 K N -0.318 119.966 120.400 -0.193 0.000 2.486 336 K HA -0.068 4.293 4.320 0.069 0.000 0.194 336 K C 0.052 176.338 176.600 -0.523 0.000 1.033 336 K CA 0.819 56.871 56.287 -0.391 0.000 1.004 336 K CB 0.091 32.261 32.500 -0.549 0.000 0.798 336 K HN 0.293 nan 8.250 nan 0.000 0.495 337 Y N 0.338 120.662 120.300 0.040 0.000 2.588 337 Y HA 0.311 4.902 4.550 0.069 0.000 0.247 337 Y C 1.684 177.673 175.900 0.148 0.000 1.157 337 Y CA -0.697 57.456 58.100 0.088 0.000 1.215 337 Y CB 0.774 39.273 38.460 0.065 0.000 1.245 337 Y HN -0.018 nan 8.280 nan 0.000 0.534 338 S N 0.201 116.016 115.700 0.192 0.000 2.372 338 S HA -0.217 4.294 4.470 0.069 0.000 0.227 338 S C 2.176 176.867 174.600 0.153 0.000 1.044 338 S CA 1.997 60.288 58.200 0.151 0.000 1.050 338 S CB -0.518 62.734 63.200 0.086 0.000 0.901 338 S HN 0.301 nan 8.310 nan 0.000 0.447 339 V N -0.189 119.815 119.914 0.150 0.000 2.255 339 V HA -0.215 3.946 4.120 0.069 0.000 0.247 339 V C 1.846 178.032 176.094 0.154 0.000 1.051 339 V CA 2.022 64.400 62.300 0.129 0.000 1.018 339 V CB -0.761 31.134 31.823 0.120 0.000 0.641 339 V HN 0.692 nan 8.190 nan 0.000 0.445 340 W N 0.382 121.721 121.300 0.065 0.000 2.379 340 W HA -0.138 4.564 4.660 0.069 0.000 0.307 340 W C 2.286 178.821 176.519 0.027 0.000 1.200 340 W CA 1.745 59.118 57.345 0.046 0.000 1.297 340 W CB -0.220 29.282 29.460 0.071 0.000 1.140 340 W HN 0.154 nan 8.180 nan 0.000 0.507 341 I N 0.585 121.379 120.570 0.372 0.000 2.151 341 I HA -0.304 3.908 4.170 0.069 0.000 0.243 341 I C 2.629 178.717 176.117 -0.049 0.000 1.080 341 I CA 1.770 63.196 61.300 0.210 0.000 1.339 341 I CB -1.304 36.843 38.000 0.245 0.000 1.039 341 I HN 0.199 nan 8.210 nan 0.000 0.409 342 G N 0.213 109.000 108.800 -0.022 0.000 2.418 342 G HA2 -0.191 3.811 3.960 0.069 0.000 0.217 342 G HA3 -0.191 3.811 3.960 0.069 0.000 0.217 342 G C 1.694 176.472 174.900 -0.204 0.000 1.158 342 G CA 0.854 45.920 45.100 -0.057 0.000 0.771 342 G HN 0.518 nan 8.290 nan 0.000 0.545 343 G N 0.209 108.838 108.800 -0.284 0.000 2.408 343 G HA2 -0.151 3.851 3.960 0.069 0.000 0.217 343 G HA3 -0.151 3.851 3.960 0.069 0.000 0.217 343 G C 2.053 176.610 174.900 -0.572 0.000 1.150 343 G CA 1.460 46.308 45.100 -0.420 0.000 0.776 343 G HN 0.482 nan 8.290 nan 0.000 0.542 344 S N 0.086 115.334 115.700 -0.753 0.000 2.383 344 S HA -0.082 4.429 4.470 0.069 0.000 0.229 344 S C 2.366 176.720 174.600 -0.409 0.000 1.030 344 S CA 1.159 58.907 58.200 -0.753 0.000 1.002 344 S CB -0.258 62.319 63.200 -1.039 0.000 0.829 344 S HN 0.387 nan 8.310 nan 0.000 0.467 345 I N 0.773 121.147 120.570 -0.327 0.000 2.110 345 I HA -0.127 4.085 4.170 0.069 0.000 0.236 345 I C 2.351 178.268 176.117 -0.333 0.000 1.068 345 I CA 0.937 62.093 61.300 -0.240 0.000 1.333 345 I CB -0.552 37.348 38.000 -0.166 0.000 1.054 345 I HN 0.314 nan 8.210 nan 0.000 0.402 346 L N 1.625 122.587 121.223 -0.436 0.000 2.010 346 L HA -0.303 4.079 4.340 0.069 0.000 0.219 346 L C 2.520 178.797 176.870 -0.990 0.000 1.077 346 L CA 2.487 56.939 54.840 -0.647 0.000 0.773 346 L CB -0.917 40.721 42.059 -0.702 0.000 0.892 346 L HN 0.272 nan 8.230 nan 0.000 0.436 347 A N -1.336 120.897 122.820 -0.979 0.000 1.972 347 A HA -0.169 4.192 4.320 0.069 0.000 0.219 347 A C 2.312 179.730 177.584 -0.277 0.000 1.169 347 A CA 1.863 53.370 52.037 -0.883 0.000 0.635 347 A CB -0.975 17.779 19.000 -0.411 0.000 0.810 347 A HN 0.707 nan 8.150 nan 0.000 0.446 348 S N -0.762 114.809 115.700 -0.215 0.000 2.562 348 S HA 0.221 4.732 4.470 0.069 0.000 0.221 348 S C 0.589 175.166 174.600 -0.038 0.000 0.975 348 S CA -0.292 57.870 58.200 -0.064 0.000 0.918 348 S CB -0.373 62.788 63.200 -0.065 0.000 0.772 348 S HN 0.192 nan 8.310 nan 0.000 0.531 349 L N 2.519 123.692 121.223 -0.082 0.000 2.461 349 L HA 0.248 4.629 4.340 0.069 0.000 0.272 349 L C 1.540 178.439 176.870 0.048 0.000 1.197 349 L CA 0.350 55.172 54.840 -0.031 0.000 0.836 349 L CB 0.091 42.113 42.059 -0.062 0.000 1.105 349 L HN 0.250 nan 8.230 nan 0.000 0.477 350 S N 0.730 116.448 115.700 0.030 0.000 2.387 350 S HA -0.127 4.385 4.470 0.069 0.000 0.226 350 S C 1.705 176.332 174.600 0.045 0.000 1.026 350 S CA 1.481 59.707 58.200 0.044 0.000 0.972 350 S CB -0.067 63.145 63.200 0.021 0.000 0.814 350 S HN 0.905 nan 8.310 nan 0.000 0.477 351 T N -0.692 113.873 114.554 0.018 0.000 2.995 351 T HA 0.046 4.437 4.350 0.069 0.000 0.269 351 T C 1.408 176.088 174.700 -0.034 0.000 1.091 351 T CA 0.470 62.563 62.100 -0.013 0.000 1.128 351 T CB -0.528 68.318 68.868 -0.036 0.000 0.891 351 T HN 0.310 nan 8.240 nan 0.000 0.492 352 F N 1.756 121.602 119.950 -0.172 0.000 2.502 352 F HA 0.120 4.688 4.527 0.069 0.000 0.298 352 F C 2.626 178.284 175.800 -0.237 0.000 1.111 352 F CA 0.423 58.237 58.000 -0.311 0.000 1.445 352 F CB -0.299 38.459 39.000 -0.404 0.000 1.081 352 F HN 0.070 nan 8.300 nan 0.000 0.558 353 Q N 0.814 120.677 119.800 0.105 0.000 2.217 353 Q HA -0.247 4.134 4.340 0.069 0.000 0.209 353 Q C 1.751 177.843 176.000 0.153 0.000 0.988 353 Q CA 2.074 58.035 55.803 0.263 0.000 0.878 353 Q CB -0.253 28.590 28.738 0.174 0.000 0.909 353 Q HN 0.613 nan 8.270 nan 0.000 0.424 354 Q N -1.679 118.085 119.800 -0.060 0.000 2.408 354 Q HA 0.011 4.392 4.340 0.069 0.000 0.205 354 Q C 1.553 177.427 176.000 -0.210 0.000 0.919 354 Q CA 0.253 56.009 55.803 -0.079 0.000 0.932 354 Q CB -0.199 28.500 28.738 -0.066 0.000 1.058 354 Q HN 0.286 nan 8.270 nan 0.000 0.517 355 M N -0.167 119.103 119.600 -0.550 0.000 2.492 355 M HA 0.055 4.576 4.480 0.069 0.000 0.262 355 M C -0.305 175.661 176.300 -0.557 0.000 1.090 355 M CA 0.637 55.493 55.300 -0.740 0.000 1.110 355 M CB -0.056 31.682 32.600 -1.437 0.000 1.407 355 M HN 0.118 nan 8.290 nan 0.000 0.470 356 W N 1.612 122.696 121.300 -0.359 0.000 2.692 356 W HA 0.064 4.766 4.660 0.069 0.000 0.339 356 W C -0.178 176.364 176.519 0.039 0.000 1.415 356 W CA -0.648 56.648 57.345 -0.083 0.000 1.389 356 W CB -0.164 29.283 29.460 -0.022 0.000 1.492 356 W HN -0.067 nan 8.180 nan 0.000 0.545 357 I N 5.243 126.024 120.570 0.351 0.000 2.352 357 I HA -0.022 4.189 4.170 0.069 0.000 0.303 357 I C 1.288 177.639 176.117 0.390 0.000 1.194 357 I CA -0.090 61.381 61.300 0.286 0.000 1.518 357 I CB -1.712 36.435 38.000 0.245 0.000 1.489 357 I HN 0.347 nan 8.210 nan 0.000 0.702 358 T N 2.710 117.447 114.554 0.305 0.000 2.726 358 T HA 0.124 4.515 4.350 0.069 0.000 0.294 358 T C 1.397 176.139 174.700 0.070 0.000 1.013 358 T CA -0.498 61.797 62.100 0.325 0.000 0.996 358 T CB 0.874 69.853 68.868 0.185 0.000 1.016 358 T HN 0.507 nan 8.240 nan 0.000 0.529 359 K N -0.136 120.296 120.400 0.052 0.000 2.281 359 K HA -0.138 4.224 4.320 0.069 0.000 0.203 359 K C 2.111 178.649 176.600 -0.103 0.000 1.046 359 K CA 1.144 57.274 56.287 -0.263 0.000 0.938 359 K CB -0.556 31.964 32.500 0.033 0.000 0.737 359 K HN 0.542 nan 8.250 nan 0.000 0.458 360 Q N 1.255 121.043 119.800 -0.021 0.000 2.050 360 Q HA -0.164 4.218 4.340 0.069 0.000 0.202 360 Q C 1.394 177.377 176.000 -0.028 0.000 0.980 360 Q CA 1.870 57.667 55.803 -0.011 0.000 0.840 360 Q CB -0.016 28.728 28.738 0.011 0.000 0.898 360 Q HN 0.492 nan 8.270 nan 0.000 0.424 361 E N -0.698 119.488 120.200 -0.024 0.000 2.150 361 E HA -0.144 4.248 4.350 0.069 0.000 0.193 361 E C 1.600 178.154 176.600 -0.076 0.000 0.985 361 E CA 0.883 57.266 56.400 -0.029 0.000 0.814 361 E CB -0.371 29.336 29.700 0.012 0.000 0.752 361 E HN 0.408 nan 8.360 nan 0.000 0.466 362 Y N 1.382 121.509 120.300 -0.287 0.000 2.184 362 Y HA -0.176 4.416 4.550 0.069 0.000 0.290 362 Y C 1.459 177.225 175.900 -0.223 0.000 1.129 362 Y CA 1.651 59.535 58.100 -0.359 0.000 1.144 362 Y CB 0.014 37.981 38.460 -0.821 0.000 0.995 362 Y HN -0.027 nan 8.280 nan 0.000 0.513 363 D N 0.095 120.458 120.400 -0.061 0.000 2.149 363 D HA -0.173 4.509 4.640 0.069 0.000 0.198 363 D C 1.871 178.100 176.300 -0.120 0.000 0.990 363 D CA 1.875 55.839 54.000 -0.059 0.000 0.839 363 D CB -0.109 40.686 40.800 -0.009 0.000 0.948 363 D HN 0.586 nan 8.370 nan 0.000 0.460 364 E N 0.130 120.261 120.200 -0.115 0.000 2.024 364 E HA 0.117 4.508 4.350 0.069 0.000 0.190 364 E C 1.948 178.467 176.600 -0.135 0.000 0.974 364 E CA 0.726 57.066 56.400 -0.100 0.000 0.810 364 E CB -0.051 29.610 29.700 -0.066 0.000 0.775 364 E HN 0.150 nan 8.360 nan 0.000 0.453 365 A N 0.998 123.728 122.820 -0.149 0.000 2.206 365 A HA 0.283 4.644 4.320 0.069 0.000 0.211 365 A C 1.199 178.644 177.584 -0.231 0.000 1.158 365 A CA 0.989 52.938 52.037 -0.147 0.000 0.761 365 A CB -0.565 18.377 19.000 -0.097 0.000 0.801 365 A HN 0.351 nan 8.150 nan 0.000 0.473 366 G N -0.815 107.738 108.800 -0.412 0.000 2.642 366 G HA2 -0.205 3.796 3.960 0.069 0.000 0.231 366 G HA3 -0.205 3.796 3.960 0.069 0.000 0.231 366 G C -1.622 172.880 174.900 -0.663 0.000 1.338 366 G CA -0.073 44.648 45.100 -0.631 0.000 0.883 366 G HN 0.153 nan 8.290 nan 0.000 0.570 367 P HA 0.149 nan 4.420 nan 0.000 0.233 367 P C 1.606 178.912 177.300 0.010 0.000 1.167 367 P CA 1.570 64.650 63.100 -0.033 0.000 0.770 367 P CB 0.237 31.983 31.700 0.077 0.000 0.837 368 S N -1.074 114.593 115.700 -0.055 0.000 2.562 368 S HA 0.000 4.512 4.470 0.069 0.000 0.221 368 S C 1.605 176.228 174.600 0.038 0.000 0.975 368 S CA -0.051 58.140 58.200 -0.014 0.000 0.918 368 S CB -0.896 62.270 63.200 -0.056 0.000 0.772 368 S HN -0.084 nan 8.310 nan 0.000 0.531 369 I N 0.963 121.543 120.570 0.017 0.000 2.353 369 I HA 0.021 4.232 4.170 0.069 0.000 0.248 369 I C 2.024 178.183 176.117 0.070 0.000 1.119 369 I CA 1.014 62.334 61.300 0.033 0.000 1.417 369 I CB -0.308 37.695 38.000 0.004 0.000 1.078 369 I HN 0.221 nan 8.210 nan 0.000 0.421 370 V N -0.211 119.760 119.914 0.095 0.000 3.380 370 V HA -0.198 3.964 4.120 0.069 0.000 0.268 370 V C 2.302 178.424 176.094 0.047 0.000 1.168 370 V CA 1.389 63.729 62.300 0.066 0.000 1.156 370 V CB -1.007 30.863 31.823 0.079 0.000 0.785 370 V HN 0.642 nan 8.190 nan 0.000 0.487 371 H N 1.351 120.423 119.070 0.004 0.000 2.387 371 H HA -0.020 4.578 4.556 0.069 0.000 0.299 371 H C 1.427 176.756 175.328 0.002 0.000 1.099 371 H CA 1.890 57.940 56.048 0.003 0.000 1.315 371 H CB 0.013 29.781 29.762 0.010 0.000 1.380 371 H HN 0.563 nan 8.280 nan 0.000 0.513 372 R N 0.000 120.467 120.500 -0.055 0.000 2.786 372 R HA 0.000 4.382 4.340 0.069 0.000 0.208 372 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 372 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535