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 3b5u_1_M 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 HRKCF 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 0.000 176.316 176.300 0.026 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 E N 1.507 121.710 120.200 0.005 0.000 2.639 2 E HA -0.395 3.983 4.350 0.047 0.000 0.252 2 E C 0.984 177.563 176.600 -0.034 0.000 1.088 2 E CA 2.686 59.076 56.400 -0.018 0.000 1.348 2 E CB -1.030 28.664 29.700 -0.009 0.000 1.203 2 E HN 0.639 nan 8.360 nan 0.000 0.460 3 D N -0.046 120.363 120.400 0.014 0.000 2.602 3 D HA 0.003 4.671 4.640 0.047 0.000 0.284 3 D C 1.905 178.288 176.300 0.138 0.000 1.065 3 D CA 0.571 54.595 54.000 0.040 0.000 0.923 3 D CB 0.113 40.962 40.800 0.082 0.000 1.373 3 D HN 0.348 nan 8.370 nan 0.000 0.492 4 E N 0.412 120.693 120.200 0.135 0.000 2.035 4 E HA -0.220 4.158 4.350 0.047 0.000 0.204 4 E C 1.804 178.490 176.600 0.143 0.000 1.025 4 E CA 2.712 59.197 56.400 0.141 0.000 0.835 4 E CB -0.029 29.723 29.700 0.087 0.000 0.764 4 E HN 0.311 nan 8.360 nan 0.000 0.457 5 T N -2.076 112.550 114.554 0.119 0.000 2.976 5 T HA -0.056 4.322 4.350 0.047 0.000 0.257 5 T C 2.067 176.931 174.700 0.273 0.000 1.051 5 T CA 1.358 63.544 62.100 0.144 0.000 1.141 5 T CB -0.754 68.157 68.868 0.073 0.000 0.881 5 T HN 0.282 nan 8.240 nan 0.000 0.461 6 T N 0.774 115.456 114.554 0.214 0.000 3.098 6 T HA 0.386 4.764 4.350 0.047 0.000 0.266 6 T C 0.993 175.845 174.700 0.253 0.000 1.145 6 T CA 0.243 62.503 62.100 0.267 0.000 1.092 6 T CB -0.757 68.052 68.868 -0.099 0.000 0.908 6 T HN 0.659 nan 8.240 nan 0.000 0.526 7 A N 1.086 124.037 122.820 0.219 0.000 2.406 7 A HA 0.640 4.988 4.320 0.047 0.000 0.243 7 A C 0.071 177.689 177.584 0.057 0.000 1.082 7 A CA -0.485 51.637 52.037 0.142 0.000 0.786 7 A CB 0.140 19.363 19.000 0.372 0.000 1.029 7 A HN 0.552 nan 8.150 nan 0.000 0.495 8 L N 0.773 121.969 121.223 -0.045 0.000 2.341 8 L HA 0.691 5.059 4.340 0.047 0.000 0.267 8 L C -0.970 175.930 176.870 0.050 0.000 1.009 8 L CA -0.944 53.814 54.840 -0.136 0.000 0.819 8 L CB 2.138 44.063 42.059 -0.224 0.000 1.323 8 L HN 0.409 nan 8.230 nan 0.000 0.425 9 V N 0.727 120.718 119.914 0.128 0.000 2.623 9 V HA 0.342 4.490 4.120 0.047 0.000 0.304 9 V C -1.066 175.244 176.094 0.360 0.000 1.054 9 V CA -0.558 61.817 62.300 0.126 0.000 0.882 9 V CB 1.979 33.657 31.823 -0.240 0.000 1.002 9 V HN 0.879 nan 8.190 nan 0.000 0.424 10 C N 4.042 123.495 119.300 0.253 0.000 2.949 10 C HA 0.427 4.915 4.460 0.047 0.000 0.306 10 C C -0.162 174.963 174.990 0.225 0.000 1.045 10 C CA -0.801 58.378 59.018 0.267 0.000 1.414 10 C CB -0.383 27.444 27.740 0.146 0.000 1.854 10 C HN 1.045 nan 8.230 nan 0.000 0.487 11 D N 3.947 124.522 120.400 0.292 0.000 2.368 11 D HA 0.031 4.700 4.640 0.047 0.000 0.268 11 D C 0.332 176.709 176.300 0.128 0.000 1.298 11 D CA 0.717 54.843 54.000 0.210 0.000 0.938 11 D CB 0.619 41.570 40.800 0.251 0.000 1.101 11 D HN 0.561 nan 8.370 nan 0.000 0.509 12 N N 3.696 122.484 118.700 0.146 0.000 2.421 12 N HA 0.208 4.976 4.740 0.047 0.000 0.260 12 N C 0.244 175.775 175.510 0.035 0.000 1.173 12 N CA -0.075 53.039 53.050 0.108 0.000 0.960 12 N CB 1.258 39.867 38.487 0.203 0.000 1.273 12 N HN 0.472 nan 8.380 nan 0.000 0.497 13 G N -0.096 108.689 108.800 -0.025 0.000 2.477 13 G HA2 0.163 4.151 3.960 0.047 0.000 0.304 13 G HA3 0.163 4.151 3.960 0.047 0.000 0.304 13 G C 0.620 175.474 174.900 -0.076 0.000 1.175 13 G CA -0.630 44.447 45.100 -0.040 0.000 0.907 13 G HN 0.406 nan 8.290 nan 0.000 0.509 14 S N -0.606 115.041 115.700 -0.088 0.000 2.906 14 S HA 0.377 4.875 4.470 0.047 0.000 0.234 14 S C 1.277 175.748 174.600 -0.216 0.000 0.973 14 S CA 0.349 58.463 58.200 -0.143 0.000 1.036 14 S CB -0.092 63.020 63.200 -0.145 0.000 0.798 14 S HN 1.442 nan 8.310 nan 0.000 0.498 15 G N 0.288 108.986 108.800 -0.170 0.000 4.386 15 G HA2 0.167 4.155 3.960 0.047 0.000 0.183 15 G HA3 0.167 4.155 3.960 0.047 0.000 0.183 15 G C -0.706 174.131 174.900 -0.104 0.000 1.226 15 G CA -0.449 44.548 45.100 -0.171 0.000 0.926 15 G HN 0.293 nan 8.290 nan 0.000 0.306 16 L N 1.900 123.054 121.223 -0.115 0.000 2.381 16 L HA 0.786 5.154 4.340 0.047 0.000 0.268 16 L C -0.130 176.621 176.870 -0.199 0.000 0.997 16 L CA -0.909 53.847 54.840 -0.139 0.000 0.818 16 L CB 1.501 43.506 42.059 -0.090 0.000 1.310 16 L HN 0.067 nan 8.230 nan 0.000 0.416 17 V N 2.346 122.021 119.914 -0.400 0.000 2.617 17 V HA 0.484 4.632 4.120 0.047 0.000 0.298 17 V C -0.115 175.795 176.094 -0.306 0.000 1.048 17 V CA -0.756 61.281 62.300 -0.438 0.000 0.964 17 V CB 2.077 33.384 31.823 -0.860 0.000 1.004 17 V HN 0.650 nan 8.190 nan 0.000 0.466 18 K N 2.739 123.087 120.400 -0.086 0.000 2.463 18 K HA 0.813 5.162 4.320 0.047 0.000 0.255 18 K C -0.683 175.925 176.600 0.013 0.000 0.942 18 K CA -0.019 56.236 56.287 -0.055 0.000 0.814 18 K CB 2.086 34.593 32.500 0.012 0.000 1.122 18 K HN 0.901 nan 8.250 nan 0.000 0.425 19 A N 1.651 124.432 122.820 -0.065 0.000 2.479 19 A HA 0.977 5.325 4.320 0.047 0.000 0.296 19 A C -0.272 177.383 177.584 0.120 0.000 1.121 19 A CA -0.151 51.995 52.037 0.182 0.000 0.743 19 A CB 1.732 20.879 19.000 0.246 0.000 1.323 19 A HN 0.757 nan 8.150 nan 0.000 0.415 20 G N -0.919 108.133 108.800 0.419 0.000 2.512 20 G HA2 0.469 4.458 3.960 0.047 0.000 0.181 20 G HA3 0.469 4.458 3.960 0.047 0.000 0.181 20 G C -1.312 173.867 174.900 0.465 0.000 1.173 20 G CA -0.472 44.925 45.100 0.494 0.000 0.988 20 G HN 0.726 nan 8.290 nan 0.000 0.485 21 F N 0.812 121.041 119.950 0.465 0.000 2.639 21 F HA 0.737 5.293 4.527 0.047 0.000 0.339 21 F C 0.828 176.730 175.800 0.169 0.000 1.071 21 F CA -0.317 57.844 58.000 0.268 0.000 0.994 21 F CB 2.131 41.245 39.000 0.191 0.000 1.341 21 F HN 0.636 nan 8.300 nan 0.000 0.498 22 A N 0.495 123.499 122.820 0.305 0.000 2.404 22 A HA 0.470 4.819 4.320 0.047 0.000 0.273 22 A C 0.800 178.450 177.584 0.111 0.000 1.144 22 A CA 0.594 52.696 52.037 0.109 0.000 0.806 22 A CB -0.830 18.248 19.000 0.130 0.000 1.080 22 A HN 1.483 nan 8.150 nan 0.000 0.509 23 G N 2.257 111.068 108.800 0.018 0.000 2.176 23 G HA2 -0.153 3.835 3.960 0.047 0.000 0.232 23 G HA3 -0.153 3.835 3.960 0.047 0.000 0.232 23 G C -0.272 174.676 174.900 0.081 0.000 0.986 23 G CA 0.103 45.220 45.100 0.028 0.000 0.643 23 G HN 0.748 nan 8.290 nan 0.000 0.522 24 D N 0.707 121.213 120.400 0.178 0.000 2.210 24 D HA 0.319 4.988 4.640 0.047 0.000 0.249 24 D C 0.889 177.367 176.300 0.296 0.000 1.078 24 D CA -0.488 53.662 54.000 0.249 0.000 0.875 24 D CB 1.046 42.068 40.800 0.369 0.000 1.175 24 D HN 0.158 nan 8.370 nan 0.000 0.440 25 D N 0.574 121.083 120.400 0.182 0.000 2.144 25 D HA -0.044 4.624 4.640 0.047 0.000 0.200 25 D C 0.475 176.888 176.300 0.190 0.000 0.978 25 D CA 0.889 54.982 54.000 0.156 0.000 0.833 25 D CB 0.515 41.358 40.800 0.072 0.000 0.961 25 D HN 0.346 nan 8.370 nan 0.000 0.470 26 A N 1.168 124.037 122.820 0.081 0.000 2.435 26 A HA 0.513 4.862 4.320 0.047 0.000 0.304 26 A C -2.558 174.676 177.584 -0.585 0.000 1.064 26 A CA -1.387 50.509 52.037 -0.235 0.000 0.727 26 A CB 1.754 20.613 19.000 -0.236 0.000 1.284 26 A HN -0.197 nan 8.150 nan 0.000 0.415 27 P HA 0.129 nan 4.420 nan 0.000 0.268 27 P C 0.061 176.969 177.300 -0.653 0.000 1.205 27 P CA -0.013 62.183 63.100 -1.507 0.000 0.771 27 P CB 0.956 31.800 31.700 -1.427 0.000 0.858 28 R N 2.151 122.405 120.500 -0.409 0.000 2.193 28 R HA 0.231 4.599 4.340 0.047 0.000 0.213 28 R C 0.301 176.562 176.300 -0.065 0.000 1.055 28 R CA 0.873 56.911 56.100 -0.104 0.000 0.995 28 R CB -0.190 30.186 30.300 0.127 0.000 0.893 28 R HN 0.655 nan 8.270 nan 0.000 0.459 29 A N -0.495 122.282 122.820 -0.072 0.000 2.456 29 A HA 0.546 4.895 4.320 0.047 0.000 0.288 29 A C -1.585 176.084 177.584 0.143 0.000 1.042 29 A CA -0.702 51.376 52.037 0.069 0.000 0.738 29 A CB 1.673 20.758 19.000 0.142 0.000 1.266 29 A HN -0.047 nan 8.150 nan 0.000 0.407 30 V N 3.188 123.203 119.914 0.168 0.000 2.448 30 V HA 0.811 4.959 4.120 0.047 0.000 0.295 30 V C -0.708 175.562 176.094 0.293 0.000 1.025 30 V CA -0.377 62.013 62.300 0.150 0.000 0.859 30 V CB 0.637 32.516 31.823 0.094 0.000 0.988 30 V HN 0.988 nan 8.190 nan 0.000 0.431 31 F N 4.280 124.253 119.950 0.037 0.000 2.641 31 F HA 0.848 5.404 4.527 0.049 0.000 0.308 31 F C -3.021 172.800 175.800 0.034 0.000 1.105 31 F CA -2.594 55.434 58.000 0.047 0.000 0.964 31 F CB 1.752 40.803 39.000 0.084 0.000 1.294 31 F HN 0.298 nan 8.300 nan 0.000 0.442 32 P HA 0.127 nan 4.420 nan 0.000 0.272 32 P C -0.879 176.437 177.300 0.027 0.000 1.223 32 P CA -0.245 62.883 63.100 0.046 0.000 0.784 32 P CB 1.379 33.131 31.700 0.088 0.000 0.923 33 S N 3.194 118.895 115.700 0.002 0.000 2.474 33 S HA 0.606 5.104 4.470 0.047 0.000 0.320 33 S C 0.317 174.936 174.600 0.032 0.000 1.067 33 S CA -0.390 57.796 58.200 -0.022 0.000 1.127 33 S CB -0.372 62.779 63.200 -0.082 0.000 0.971 33 S HN 0.376 nan 8.310 nan 0.000 0.472 34 I N -0.698 119.852 120.570 -0.034 0.000 2.961 34 I HA 0.649 4.847 4.170 0.047 0.000 0.303 34 I C -1.578 174.476 176.117 -0.106 0.000 1.505 34 I CA -0.963 60.269 61.300 -0.114 0.000 0.964 34 I CB 1.115 38.990 38.000 -0.208 0.000 1.348 34 I HN 0.263 nan 8.210 nan 0.000 0.508 35 V N 0.741 120.588 119.914 -0.112 0.000 3.012 35 V HA 0.934 5.082 4.120 0.047 0.000 0.307 35 V C 0.080 176.144 176.094 -0.050 0.000 1.166 35 V CA -0.193 62.064 62.300 -0.071 0.000 0.974 35 V CB 2.098 33.879 31.823 -0.071 0.000 1.040 35 V HN 1.261 nan 8.190 nan 0.000 0.428 36 G N 2.090 110.899 108.800 0.015 0.000 2.620 36 G HA2 0.759 4.747 3.960 0.047 0.000 0.301 36 G HA3 0.759 4.747 3.960 0.047 0.000 0.301 36 G C -1.080 173.897 174.900 0.128 0.000 1.347 36 G CA -0.581 44.536 45.100 0.028 0.000 0.971 36 G HN 0.560 nan 8.290 nan 0.000 0.488 37 R N 0.021 120.566 120.500 0.074 0.000 2.884 37 R HA 0.673 5.041 4.340 0.047 0.000 0.199 37 R C -2.090 174.265 176.300 0.092 0.000 1.508 37 R CA -0.845 55.307 56.100 0.087 0.000 0.952 37 R CB 0.187 30.500 30.300 0.021 0.000 2.325 37 R HN 0.513 nan 8.270 nan 0.000 0.514 38 P HA 0.466 nan 4.420 nan 0.000 0.298 38 P C -1.060 176.224 177.300 -0.026 0.000 1.341 38 P CA -0.545 62.570 63.100 0.025 0.000 0.988 38 P CB 3.187 34.915 31.700 0.047 0.000 1.265 39 R N 1.032 121.495 120.500 -0.061 0.000 2.242 39 R HA 0.201 4.569 4.340 0.047 0.000 0.138 39 R C 0.088 176.333 176.300 -0.091 0.000 2.004 39 R CA -0.044 55.967 56.100 -0.149 0.000 1.618 39 R CB 0.062 30.176 30.300 -0.310 0.000 1.371 39 R HN 0.566 nan 8.270 nan 0.000 0.480 40 H N 2.432 121.499 119.070 -0.007 0.000 2.482 40 H HA 0.197 4.781 4.556 0.047 0.000 0.231 40 H C -0.562 174.765 175.328 -0.002 0.000 1.612 40 H CA -0.807 55.238 56.048 -0.005 0.000 1.279 40 H CB 0.747 30.504 29.762 -0.008 0.000 1.562 40 H HN 0.178 nan 8.280 nan 0.000 0.553 41 Q N 1.867 121.725 119.800 0.097 0.000 4.116 41 Q HA -0.128 4.240 4.340 0.047 0.000 0.395 41 Q C 0.620 176.649 176.000 0.049 0.000 1.060 41 Q CA 1.057 56.894 55.803 0.057 0.000 1.343 41 Q CB -0.360 28.406 28.738 0.046 0.000 1.049 41 Q HN 0.956 nan 8.270 nan 0.000 0.477 42 G N -0.407 108.418 108.800 0.041 0.000 2.561 42 G HA2 0.625 4.613 3.960 0.047 0.000 0.310 42 G HA3 0.625 4.613 3.960 0.047 0.000 0.310 42 G C -1.147 173.771 174.900 0.029 0.000 1.292 42 G CA -0.101 45.019 45.100 0.034 0.000 0.811 42 G HN 0.671 nan 8.290 nan 0.000 0.482 43 V N -2.740 117.188 119.914 0.023 0.000 3.078 43 V HA 0.854 5.002 4.120 0.047 0.000 0.311 43 V C -0.106 175.993 176.094 0.009 0.000 1.138 43 V CA -1.295 61.019 62.300 0.023 0.000 1.007 43 V CB 1.915 33.755 31.823 0.029 0.000 1.045 43 V HN 0.771 nan 8.190 nan 0.000 0.432 44 M N 1.861 121.465 119.600 0.006 0.000 2.228 44 M HA 0.452 4.960 4.480 0.047 0.000 0.326 44 M C 0.208 176.515 176.300 0.012 0.000 1.122 44 M CA -0.586 54.715 55.300 0.001 0.000 1.161 44 M CB 0.976 33.573 32.600 -0.006 0.000 1.437 44 M HN 0.650 nan 8.290 nan 0.000 0.465 45 V N 1.993 121.912 119.914 0.010 0.000 2.655 45 V HA 0.378 4.526 4.120 0.047 0.000 0.300 45 V C 1.303 177.407 176.094 0.017 0.000 1.044 45 V CA 1.981 64.289 62.300 0.012 0.000 1.095 45 V CB 0.684 32.513 31.823 0.009 0.000 0.952 45 V HN 1.101 nan 8.190 nan 0.000 0.485 46 G N 5.243 114.054 108.800 0.018 0.000 2.417 46 G HA2 -0.246 3.742 3.960 0.047 0.000 0.233 46 G HA3 -0.246 3.742 3.960 0.047 0.000 0.233 46 G C 0.424 175.340 174.900 0.027 0.000 1.103 46 G CA 0.390 45.502 45.100 0.020 0.000 0.647 46 G HN 0.584 nan 8.290 nan 0.000 0.512 47 M N 1.279 120.899 119.600 0.033 0.000 2.113 47 M HA 0.507 5.015 4.480 0.047 0.000 0.288 47 M C 1.072 177.399 176.300 0.045 0.000 1.225 47 M CA 0.860 56.188 55.300 0.047 0.000 1.148 47 M CB -0.200 32.437 32.600 0.061 0.000 1.388 47 M HN 0.746 nan 8.290 nan 0.000 0.469 48 G N 0.030 108.865 108.800 0.058 0.000 2.612 48 G HA2 0.466 4.454 3.960 0.047 0.000 0.298 48 G HA3 0.466 4.454 3.960 0.047 0.000 0.298 48 G C -1.181 173.764 174.900 0.075 0.000 1.336 48 G CA -0.526 44.605 45.100 0.051 0.000 0.953 48 G HN 0.543 nan 8.290 nan 0.000 0.482 49 Q N 0.122 119.959 119.800 0.062 0.000 2.310 49 Q HA 0.303 4.671 4.340 0.047 0.000 0.315 49 Q C -0.065 175.977 176.000 0.069 0.000 1.081 49 Q CA 1.067 56.913 55.803 0.072 0.000 0.981 49 Q CB 0.336 29.100 28.738 0.044 0.000 1.184 49 Q HN 0.495 nan 8.270 nan 0.000 0.389 50 K N 1.342 121.804 120.400 0.105 0.000 2.551 50 K HA 0.122 4.470 4.320 0.047 0.000 0.269 50 K C -0.692 175.928 176.600 0.032 0.000 0.949 50 K CA -0.376 55.918 56.287 0.011 0.000 0.849 50 K CB 1.054 33.469 32.500 -0.142 0.000 1.411 50 K HN 0.784 nan 8.250 nan 0.000 0.432 51 D N 0.356 120.722 120.400 -0.056 0.000 2.340 51 D HA -0.019 4.649 4.640 0.047 0.000 0.220 51 D C -0.500 175.777 176.300 -0.038 0.000 1.039 51 D CA 0.229 54.210 54.000 -0.032 0.000 0.866 51 D CB 0.286 41.055 40.800 -0.052 0.000 0.913 51 D HN 0.390 nan 8.370 nan 0.000 0.523 52 S N -1.431 114.197 115.700 -0.119 0.000 2.608 52 S HA 0.468 4.966 4.470 0.047 0.000 0.285 52 S C -1.642 172.755 174.600 -0.339 0.000 1.108 52 S CA -1.075 57.064 58.200 -0.103 0.000 0.858 52 S CB 0.490 63.627 63.200 -0.105 0.000 1.077 52 S HN 0.083 nan 8.310 nan 0.000 0.450 53 Y N 0.185 120.453 120.300 -0.053 0.000 2.457 53 Y HA 0.642 5.220 4.550 0.047 0.000 0.343 53 Y C -0.592 175.251 175.900 -0.095 0.000 0.994 53 Y CA -0.969 57.099 58.100 -0.054 0.000 1.031 53 Y CB 2.320 40.752 38.460 -0.047 0.000 1.246 53 Y HN 0.702 nan 8.280 nan 0.000 0.449 54 V N 3.416 123.294 119.914 -0.060 0.000 2.378 54 V HA 0.643 4.791 4.120 0.047 0.000 0.288 54 V C 0.665 176.587 176.094 -0.288 0.000 1.016 54 V CA 0.061 62.225 62.300 -0.228 0.000 0.840 54 V CB 0.639 32.226 31.823 -0.395 0.000 0.994 54 V HN 1.123 nan 8.190 nan 0.000 0.431 55 G N 4.541 113.264 108.800 -0.128 0.000 3.181 55 G HA2 -0.341 3.647 3.960 0.047 0.000 0.322 55 G HA3 -0.341 3.647 3.960 0.047 0.000 0.322 55 G C 0.785 175.688 174.900 0.004 0.000 1.246 55 G CA 0.758 45.839 45.100 -0.031 0.000 0.989 55 G HN 0.598 nan 8.290 nan 0.000 0.607 56 D N 1.089 121.507 120.400 0.032 0.000 2.149 56 D HA -0.056 4.612 4.640 0.047 0.000 0.198 56 D C 2.100 178.430 176.300 0.050 0.000 0.990 56 D CA 1.353 55.392 54.000 0.064 0.000 0.839 56 D CB -0.172 40.687 40.800 0.098 0.000 0.948 56 D HN 0.636 nan 8.370 nan 0.000 0.460 57 E N 0.072 120.309 120.200 0.061 0.000 2.427 57 E HA 0.002 4.381 4.350 0.047 0.000 0.196 57 E C 1.662 178.286 176.600 0.039 0.000 1.028 57 E CA 0.042 56.491 56.400 0.082 0.000 0.864 57 E CB 0.363 30.180 29.700 0.194 0.000 0.813 57 E HN 0.174 nan 8.360 nan 0.000 0.514 58 A N 0.498 123.328 122.820 0.018 0.000 1.887 58 A HA -0.054 4.294 4.320 0.047 0.000 0.210 58 A C 2.019 179.581 177.584 -0.037 0.000 1.221 58 A CA 0.192 52.216 52.037 -0.022 0.000 0.635 58 A CB -0.093 18.887 19.000 -0.032 0.000 0.881 58 A HN 0.029 nan 8.150 nan 0.000 0.456 59 Q N 0.989 120.777 119.800 -0.021 0.000 2.173 59 Q HA -0.194 4.174 4.340 0.047 0.000 0.208 59 Q C 2.367 178.364 176.000 -0.005 0.000 0.989 59 Q CA 2.038 57.836 55.803 -0.008 0.000 0.872 59 Q CB -0.625 28.124 28.738 0.018 0.000 0.909 59 Q HN 0.803 nan 8.270 nan 0.000 0.420 60 S N 0.120 115.819 115.700 -0.002 0.000 2.465 60 S HA -0.125 4.374 4.470 0.047 0.000 0.241 60 S C 0.888 175.474 174.600 -0.023 0.000 1.000 60 S CA 1.029 59.225 58.200 -0.006 0.000 0.964 60 S CB -0.044 63.156 63.200 -0.001 0.000 0.763 60 S HN 0.267 nan 8.310 nan 0.000 0.512 61 K N 0.158 120.535 120.400 -0.040 0.000 3.239 61 K HA 0.327 4.675 4.320 0.047 0.000 0.204 61 K C 0.694 177.260 176.600 -0.056 0.000 1.126 61 K CA -0.328 55.925 56.287 -0.056 0.000 0.948 61 K CB 0.555 32.999 32.500 -0.093 0.000 0.818 61 K HN 0.024 nan 8.250 nan 0.000 0.480 62 R N 0.460 120.937 120.500 -0.039 0.000 2.276 62 R HA 0.005 4.373 4.340 0.047 0.000 0.196 62 R C 1.586 177.866 176.300 -0.034 0.000 0.961 62 R CA 0.638 56.715 56.100 -0.040 0.000 1.024 62 R CB 0.083 30.369 30.300 -0.023 0.000 0.940 62 R HN 0.515 nan 8.270 nan 0.000 0.480 63 G N 1.658 110.442 108.800 -0.026 0.000 2.517 63 G HA2 -0.215 3.773 3.960 0.047 0.000 0.222 63 G HA3 -0.215 3.773 3.960 0.047 0.000 0.222 63 G C 1.166 176.052 174.900 -0.022 0.000 1.109 63 G CA 1.107 46.197 45.100 -0.018 0.000 0.746 63 G HN 0.504 nan 8.290 nan 0.000 0.576 64 I N -3.011 117.537 120.570 -0.037 0.000 2.913 64 I HA 0.566 4.764 4.170 0.047 0.000 0.334 64 I C -0.768 175.315 176.117 -0.056 0.000 1.449 64 I CA -0.529 60.746 61.300 -0.041 0.000 0.867 64 I CB 0.657 38.631 38.000 -0.043 0.000 1.918 64 I HN -0.150 nan 8.210 nan 0.000 0.556 65 L N 2.961 124.147 121.223 -0.062 0.000 2.377 65 L HA 0.444 4.812 4.340 0.047 0.000 0.270 65 L C 0.450 177.260 176.870 -0.100 0.000 0.991 65 L CA -0.389 54.399 54.840 -0.086 0.000 0.851 65 L CB 1.984 43.984 42.059 -0.099 0.000 1.218 65 L HN 0.443 nan 8.230 nan 0.000 0.420 66 T N 2.139 116.636 114.554 -0.094 0.000 3.474 66 T HA 0.246 4.625 4.350 0.047 0.000 0.270 66 T C 0.480 175.075 174.700 -0.174 0.000 1.079 66 T CA -0.534 61.504 62.100 -0.102 0.000 1.110 66 T CB -0.658 68.173 68.868 -0.061 0.000 1.087 66 T HN 0.404 nan 8.240 nan 0.000 0.784 67 L N 3.366 124.417 121.223 -0.287 0.000 2.891 67 L HA 0.004 4.372 4.340 0.047 0.000 0.290 67 L C 1.074 177.604 176.870 -0.567 0.000 1.093 67 L CA -0.038 54.476 54.840 -0.544 0.000 1.108 67 L CB -0.257 41.253 42.059 -0.915 0.000 1.488 67 L HN 0.410 nan 8.230 nan 0.000 0.447 68 K N 4.225 124.438 120.400 -0.312 0.000 1.981 68 K HA -0.020 4.328 4.320 0.047 0.000 0.220 68 K C -0.615 175.861 176.600 -0.206 0.000 1.176 68 K CA 0.310 56.480 56.287 -0.195 0.000 1.181 68 K CB -0.726 31.698 32.500 -0.126 0.000 1.218 68 K HN 0.280 nan 8.250 nan 0.000 0.260 69 Y N 2.834 123.086 120.300 -0.082 0.000 2.584 69 Y HA 0.055 4.634 4.550 0.048 0.000 0.351 69 Y C -0.780 175.043 175.900 -0.127 0.000 1.030 69 Y CA -1.962 56.075 58.100 -0.105 0.000 1.332 69 Y CB 0.278 38.674 38.460 -0.107 0.000 1.148 69 Y HN 0.381 nan 8.280 nan 0.000 0.528 70 P HA -0.040 nan 4.420 nan 0.000 0.237 70 P C 0.367 177.560 177.300 -0.179 0.000 1.178 70 P CA 1.100 64.120 63.100 -0.134 0.000 0.766 70 P CB 0.382 31.953 31.700 -0.214 0.000 0.876 71 I N 0.148 120.638 120.570 -0.134 0.000 3.626 71 I HA 0.183 4.381 4.170 0.047 0.000 0.345 71 I C 0.517 176.571 176.117 -0.105 0.000 1.502 71 I CA -0.511 60.698 61.300 -0.151 0.000 1.135 71 I CB -0.262 37.648 38.000 -0.150 0.000 1.456 71 I HN -0.260 nan 8.210 nan 0.000 0.460 72 E N 3.606 123.765 120.200 -0.068 0.000 2.341 72 E HA -0.036 4.342 4.350 0.047 0.000 0.256 72 E C 0.064 176.696 176.600 0.054 0.000 1.125 72 E CA 0.478 56.849 56.400 -0.049 0.000 0.939 72 E CB -0.076 29.646 29.700 0.037 0.000 0.991 72 E HN 0.363 nan 8.360 nan 0.000 0.458 73 H N 2.358 121.383 119.070 -0.074 0.000 2.944 73 H HA -0.197 4.388 4.556 0.048 0.000 0.313 73 H C 1.066 176.382 175.328 -0.020 0.000 1.293 73 H CA 0.610 56.626 56.048 -0.054 0.000 1.173 73 H CB -1.436 28.297 29.762 -0.048 0.000 1.420 73 H HN 0.877 nan 8.280 nan 0.000 0.432 74 G N -0.233 108.575 108.800 0.014 0.000 2.234 74 G HA2 -0.314 3.674 3.960 0.047 0.000 0.260 74 G HA3 -0.314 3.674 3.960 0.047 0.000 0.260 74 G C 0.289 175.216 174.900 0.045 0.000 0.987 74 G CA 0.393 45.516 45.100 0.039 0.000 0.625 74 G HN 0.498 nan 8.290 nan 0.000 0.532 75 I N 1.691 122.285 120.570 0.041 0.000 2.418 75 I HA 0.386 4.584 4.170 0.047 0.000 0.287 75 I C 0.637 176.735 176.117 -0.032 0.000 1.008 75 I CA -1.156 60.169 61.300 0.041 0.000 1.104 75 I CB 1.653 39.696 38.000 0.072 0.000 1.264 75 I HN -0.030 nan 8.210 nan 0.000 0.438 76 I N 6.399 126.903 120.570 -0.109 0.000 2.769 76 I HA -0.087 4.111 4.170 0.047 0.000 0.285 76 I C 1.291 177.159 176.117 -0.415 0.000 1.173 76 I CA 0.456 61.529 61.300 -0.377 0.000 1.389 76 I CB 0.257 37.802 38.000 -0.759 0.000 1.404 76 I HN 0.742 nan 8.210 nan 0.000 0.544 77 T N 4.099 118.471 114.554 -0.303 0.000 2.739 77 T HA -0.086 4.293 4.350 0.047 0.000 0.249 77 T C 0.974 175.528 174.700 -0.243 0.000 1.050 77 T CA 0.399 62.392 62.100 -0.178 0.000 1.165 77 T CB -0.115 68.705 68.868 -0.080 0.000 0.872 77 T HN 0.618 nan 8.240 nan 0.000 0.411 78 N N -0.348 118.193 118.700 -0.265 0.000 2.455 78 N HA 0.051 4.819 4.740 0.047 0.000 0.280 78 N C -0.580 174.715 175.510 -0.357 0.000 1.055 78 N CA -0.335 52.597 53.050 -0.196 0.000 0.961 78 N CB 1.083 39.508 38.487 -0.104 0.000 1.121 78 N HN 0.367 nan 8.380 nan 0.000 0.476 79 W N 1.487 122.777 121.300 -0.017 0.000 2.812 79 W HA 0.038 4.725 4.660 0.044 0.000 0.263 79 W C 1.690 178.187 176.519 -0.037 0.000 1.284 79 W CA 0.095 57.426 57.345 -0.022 0.000 1.430 79 W CB 0.341 29.818 29.460 0.029 0.000 1.088 79 W HN 0.691 nan 8.180 nan 0.000 0.623 80 D N -0.855 119.626 120.400 0.134 0.000 2.120 80 D HA -0.191 4.477 4.640 0.047 0.000 0.202 80 D C 1.478 177.781 176.300 0.006 0.000 0.972 80 D CA 1.464 55.509 54.000 0.075 0.000 0.837 80 D CB -0.763 40.066 40.800 0.048 0.000 0.989 80 D HN -0.057 nan 8.370 nan 0.000 0.469 81 D N -0.205 120.167 120.400 -0.046 0.000 2.149 81 D HA -0.206 4.463 4.640 0.047 0.000 0.194 81 D C 1.909 178.118 176.300 -0.152 0.000 1.001 81 D CA 1.269 55.212 54.000 -0.095 0.000 0.849 81 D CB -0.174 40.555 40.800 -0.119 0.000 0.939 81 D HN 0.225 nan 8.370 nan 0.000 0.449 82 M N 1.086 120.545 119.600 -0.235 0.000 2.099 82 M HA -0.133 4.375 4.480 0.047 0.000 0.262 82 M C 1.997 178.037 176.300 -0.433 0.000 1.067 82 M CA 1.494 56.506 55.300 -0.481 0.000 1.124 82 M CB -0.264 31.924 32.600 -0.686 0.000 1.353 82 M HN -0.072 nan 8.290 nan 0.000 0.410 83 E N -0.081 120.087 120.200 -0.053 0.000 2.049 83 E HA -0.300 4.078 4.350 0.047 0.000 0.198 83 E C 1.904 178.688 176.600 0.306 0.000 1.007 83 E CA 1.873 58.439 56.400 0.277 0.000 0.809 83 E CB -0.119 29.724 29.700 0.239 0.000 0.749 83 E HN 0.533 nan 8.360 nan 0.000 0.450 84 K N 0.103 120.566 120.400 0.106 0.000 2.074 84 K HA -0.176 4.172 4.320 0.047 0.000 0.209 84 K C 2.261 178.933 176.600 0.120 0.000 1.048 84 K CA 1.746 58.081 56.287 0.079 0.000 0.926 84 K CB -0.210 32.279 32.500 -0.018 0.000 0.713 84 K HN 0.284 nan 8.250 nan 0.000 0.444 85 I N -0.251 120.319 120.570 0.001 0.000 2.113 85 I HA -0.280 3.918 4.170 0.047 0.000 0.238 85 I C 2.139 178.332 176.117 0.127 0.000 1.070 85 I CA 1.112 62.419 61.300 0.012 0.000 1.332 85 I CB -0.426 37.498 38.000 -0.126 0.000 1.044 85 I HN 0.308 nan 8.210 nan 0.000 0.402 86 W N 0.831 122.179 121.300 0.081 0.000 2.331 86 W HA -0.233 4.454 4.660 0.045 0.000 0.291 86 W C 2.571 178.875 176.519 -0.358 0.000 1.214 86 W CA 1.460 58.630 57.345 -0.291 0.000 1.228 86 W CB -1.574 27.613 29.460 -0.456 0.000 1.135 86 W HN 0.360 nan 8.180 nan 0.000 0.537 87 H N -1.705 117.581 119.070 0.361 0.000 2.319 87 H HA -0.205 4.379 4.556 0.047 0.000 0.299 87 H C 2.175 177.663 175.328 0.268 0.000 1.092 87 H CA 2.646 58.961 56.048 0.444 0.000 1.302 87 H CB -0.346 29.620 29.762 0.341 0.000 1.373 87 H HN 0.122 nan 8.280 nan 0.000 0.497 88 H N -0.729 118.453 119.070 0.186 0.000 2.293 88 H HA -0.132 4.452 4.556 0.047 0.000 0.300 88 H C 2.082 177.343 175.328 -0.111 0.000 1.082 88 H CA 2.432 58.491 56.048 0.019 0.000 1.308 88 H CB -0.303 29.432 29.762 -0.046 0.000 1.375 88 H HN 0.314 nan 8.280 nan 0.000 0.495 89 T N 0.178 114.730 114.554 -0.002 0.000 2.624 89 T HA -0.246 4.132 4.350 0.047 0.000 0.268 89 T C 1.764 176.310 174.700 -0.258 0.000 1.041 89 T CA 2.043 64.057 62.100 -0.143 0.000 1.159 89 T CB -0.649 68.168 68.868 -0.084 0.000 0.863 89 T HN 0.287 nan 8.240 nan 0.000 0.434 90 F N -0.460 119.471 119.950 -0.032 0.000 2.104 90 F HA 0.131 4.686 4.527 0.047 0.000 0.288 90 F C 2.083 177.792 175.800 -0.151 0.000 1.107 90 F CA 0.412 58.306 58.000 -0.176 0.000 1.208 90 F CB -0.445 38.368 39.000 -0.311 0.000 1.033 90 F HN 0.044 nan 8.300 nan 0.000 0.478 91 Y N 0.319 120.622 120.300 0.005 0.000 2.578 91 Y HA 0.019 4.597 4.550 0.047 0.000 0.297 91 Y C 1.042 176.895 175.900 -0.078 0.000 1.176 91 Y CA 0.524 58.602 58.100 -0.036 0.000 1.315 91 Y CB -0.875 37.550 38.460 -0.057 0.000 1.031 91 Y HN 0.199 nan 8.280 nan 0.000 0.524 92 N N -1.694 116.972 118.700 -0.056 0.000 2.663 92 N HA -0.033 4.735 4.740 0.047 0.000 0.250 92 N C 1.428 176.730 175.510 -0.346 0.000 1.043 92 N CA 0.110 52.999 53.050 -0.268 0.000 0.929 92 N CB 0.324 38.439 38.487 -0.619 0.000 1.665 92 N HN -0.039 nan 8.380 nan 0.000 0.484 93 E N 1.311 121.249 120.200 -0.438 0.000 2.021 93 E HA 0.048 4.427 4.350 0.047 0.000 0.189 93 E C 1.905 178.416 176.600 -0.148 0.000 0.980 93 E CA 0.813 57.001 56.400 -0.353 0.000 0.803 93 E CB -0.092 29.322 29.700 -0.478 0.000 0.766 93 E HN 0.296 nan 8.360 nan 0.000 0.449 94 L N -0.099 121.074 121.223 -0.085 0.000 2.313 94 L HA 0.080 4.448 4.340 0.047 0.000 0.214 94 L C 0.723 177.574 176.870 -0.030 0.000 1.119 94 L CA 0.206 55.038 54.840 -0.013 0.000 0.809 94 L CB -0.147 41.906 42.059 -0.011 0.000 0.933 94 L HN 0.082 nan 8.230 nan 0.000 0.449 95 R N -0.678 119.780 120.500 -0.069 0.000 3.863 95 R HA -0.156 4.212 4.340 0.047 0.000 0.313 95 R C -0.053 176.176 176.300 -0.118 0.000 1.202 95 R CA 0.700 56.755 56.100 -0.075 0.000 0.852 95 R CB -2.244 28.029 30.300 -0.045 0.000 1.292 95 R HN 0.369 nan 8.270 nan 0.000 0.519 96 V N -2.889 116.899 119.914 -0.210 0.000 3.036 96 V HA 0.807 4.955 4.120 0.047 0.000 0.308 96 V C 0.766 176.645 176.094 -0.358 0.000 1.070 96 V CA -0.483 61.608 62.300 -0.348 0.000 1.056 96 V CB 1.735 33.112 31.823 -0.742 0.000 1.084 96 V HN 0.178 nan 8.190 nan 0.000 0.471 97 A N 3.689 126.349 122.820 -0.267 0.000 2.362 97 A HA 0.605 4.953 4.320 0.047 0.000 0.276 97 A C -0.910 176.495 177.584 -0.299 0.000 1.153 97 A CA -1.308 50.559 52.037 -0.283 0.000 0.813 97 A CB 0.181 19.115 19.000 -0.111 0.000 1.081 97 A HN 0.845 nan 8.150 nan 0.000 0.507 98 P HA -0.236 nan 4.420 nan 0.000 0.214 98 P C 1.003 178.112 177.300 -0.317 0.000 1.163 98 P CA 1.610 64.385 63.100 -0.542 0.000 0.883 98 P CB 0.052 31.422 31.700 -0.551 0.000 0.788 99 E N 1.308 121.395 120.200 -0.188 0.000 2.396 99 E HA -0.214 4.164 4.350 0.047 0.000 0.200 99 E C 1.352 177.875 176.600 -0.127 0.000 1.023 99 E CA 1.321 57.646 56.400 -0.126 0.000 0.857 99 E CB -0.910 28.756 29.700 -0.056 0.000 0.775 99 E HN 0.579 nan 8.360 nan 0.000 0.525 100 E N -0.119 120.008 120.200 -0.122 0.000 2.460 100 E HA 0.063 4.442 4.350 0.047 0.000 0.200 100 E C 0.342 176.721 176.600 -0.368 0.000 1.011 100 E CA 0.013 56.301 56.400 -0.187 0.000 0.912 100 E CB -0.046 29.569 29.700 -0.142 0.000 0.953 100 E HN 0.238 nan 8.360 nan 0.000 0.494 101 H N 2.572 121.482 119.070 -0.265 0.000 2.685 101 H HA 0.251 4.835 4.556 0.047 0.000 0.307 101 H C -2.360 172.721 175.328 -0.412 0.000 1.017 101 H CA -2.248 53.616 56.048 -0.306 0.000 1.237 101 H CB 1.360 30.911 29.762 -0.352 0.000 1.409 101 H HN 0.113 nan 8.280 nan 0.000 0.488 102 P HA -0.013 nan 4.420 nan 0.000 0.267 102 P C -0.201 176.822 177.300 -0.463 0.000 1.200 102 P CA -0.031 62.693 63.100 -0.626 0.000 0.772 102 P CB 1.032 32.082 31.700 -1.083 0.000 0.855 103 T N 2.498 116.822 114.554 -0.384 0.000 2.912 103 T HA 0.608 4.987 4.350 0.047 0.000 0.288 103 T C -0.249 174.545 174.700 0.156 0.000 1.030 103 T CA -0.624 61.401 62.100 -0.124 0.000 1.020 103 T CB 1.411 70.180 68.868 -0.164 0.000 1.056 103 T HN 0.307 nan 8.240 nan 0.000 0.480 104 L N 2.453 123.811 121.223 0.224 0.000 2.365 104 L HA 0.727 5.095 4.340 0.047 0.000 0.273 104 L C -1.542 175.411 176.870 0.138 0.000 1.000 104 L CA -0.836 54.180 54.840 0.293 0.000 0.819 104 L CB 1.131 43.345 42.059 0.259 0.000 1.284 104 L HN 0.575 nan 8.230 nan 0.000 0.418 105 L N 2.277 123.569 121.223 0.116 0.000 2.283 105 L HA 0.693 5.061 4.340 0.047 0.000 0.259 105 L C -0.227 176.705 176.870 0.103 0.000 1.027 105 L CA -0.689 54.192 54.840 0.068 0.000 0.828 105 L CB 2.570 44.610 42.059 -0.032 0.000 1.380 105 L HN 0.595 nan 8.230 nan 0.000 0.425 106 T N -2.194 112.431 114.554 0.118 0.000 2.940 106 T HA 0.710 5.088 4.350 0.047 0.000 0.288 106 T C -0.678 174.086 174.700 0.107 0.000 1.033 106 T CA -0.765 61.395 62.100 0.101 0.000 1.033 106 T CB 2.118 71.045 68.868 0.097 0.000 1.079 106 T HN 0.732 nan 8.240 nan 0.000 0.496 107 E N 0.399 120.644 120.200 0.075 0.000 2.445 107 E HA 0.689 5.068 4.350 0.047 0.000 0.273 107 E C -0.764 175.858 176.600 0.036 0.000 0.961 107 E CA -1.698 54.751 56.400 0.081 0.000 0.807 107 E CB 1.460 31.216 29.700 0.093 0.000 1.362 107 E HN 0.838 nan 8.360 nan 0.000 0.453 108 A N 1.157 123.997 122.820 0.034 0.000 2.407 108 A HA 0.287 4.635 4.320 0.047 0.000 0.248 108 A C -1.711 175.830 177.584 -0.072 0.000 1.082 108 A CA -1.108 50.917 52.037 -0.020 0.000 0.785 108 A CB -0.285 18.730 19.000 0.026 0.000 1.020 108 A HN 0.609 nan 8.150 nan 0.000 0.489 109 P HA -0.130 nan 4.420 nan 0.000 0.217 109 P C 0.297 177.540 177.300 -0.094 0.000 1.148 109 P CA 1.300 64.282 63.100 -0.197 0.000 0.834 109 P CB 0.061 31.518 31.700 -0.404 0.000 0.783 110 L N -1.625 119.571 121.223 -0.047 0.000 3.141 110 L HA 0.214 4.582 4.340 0.047 0.000 0.263 110 L C 0.430 177.314 176.870 0.025 0.000 1.312 110 L CA -0.404 54.438 54.840 0.002 0.000 1.012 110 L CB -0.343 41.734 42.059 0.030 0.000 1.408 110 L HN -0.036 nan 8.230 nan 0.000 0.559 111 N N 1.913 120.629 118.700 0.026 0.000 2.442 111 N HA 0.241 5.009 4.740 0.047 0.000 0.265 111 N C -2.297 173.237 175.510 0.040 0.000 1.138 111 N CA -1.162 51.920 53.050 0.054 0.000 0.956 111 N CB 1.390 39.923 38.487 0.076 0.000 1.067 111 N HN 0.025 nan 8.380 nan 0.000 0.474 112 P HA 0.139 nan 4.420 nan 0.000 0.274 112 P C 0.596 177.894 177.300 -0.003 0.000 1.256 112 P CA -0.390 62.716 63.100 0.010 0.000 0.795 112 P CB 1.088 32.808 31.700 0.032 0.000 1.038 113 K N 0.566 120.931 120.400 -0.058 0.000 1.991 113 K HA -0.180 4.168 4.320 0.047 0.000 0.212 113 K C 1.906 178.521 176.600 0.025 0.000 1.049 113 K CA 2.089 58.350 56.287 -0.042 0.000 0.932 113 K CB -0.856 31.607 32.500 -0.062 0.000 0.717 113 K HN 0.441 nan 8.250 nan 0.000 0.441 114 A N 1.285 124.122 122.820 0.028 0.000 2.014 114 A HA -0.175 4.174 4.320 0.047 0.000 0.218 114 A C 1.851 179.463 177.584 0.047 0.000 1.163 114 A CA 1.653 53.710 52.037 0.033 0.000 0.652 114 A CB -0.703 18.311 19.000 0.024 0.000 0.808 114 A HN 0.409 nan 8.150 nan 0.000 0.449 115 N N -0.130 118.630 118.700 0.100 0.000 2.069 115 N HA -0.241 4.528 4.740 0.047 0.000 0.191 115 N C 1.976 177.601 175.510 0.191 0.000 1.031 115 N CA 1.874 55.041 53.050 0.195 0.000 0.852 115 N CB -0.240 38.397 38.487 0.250 0.000 1.018 115 N HN 0.533 nan 8.380 nan 0.000 0.423 116 R N 0.724 121.314 120.500 0.150 0.000 2.080 116 R HA -0.156 4.212 4.340 0.047 0.000 0.236 116 R C 1.805 178.161 176.300 0.092 0.000 1.137 116 R CA 1.868 58.052 56.100 0.139 0.000 0.943 116 R CB -0.236 30.132 30.300 0.112 0.000 0.846 116 R HN 0.411 nan 8.270 nan 0.000 0.431 117 E N 0.159 120.399 120.200 0.068 0.000 2.114 117 E HA -0.278 4.100 4.350 0.047 0.000 0.199 117 E C 1.961 178.555 176.600 -0.010 0.000 1.008 117 E CA 1.560 57.996 56.400 0.060 0.000 0.810 117 E CB -0.067 29.664 29.700 0.052 0.000 0.739 117 E HN 0.132 nan 8.360 nan 0.000 0.456 118 K N 1.178 121.486 120.400 -0.153 0.000 2.025 118 K HA -0.103 4.246 4.320 0.047 0.000 0.207 118 K C 2.003 178.332 176.600 -0.452 0.000 1.049 118 K CA 1.301 57.341 56.287 -0.413 0.000 0.933 118 K CB -0.332 31.679 32.500 -0.815 0.000 0.714 118 K HN 0.076 nan 8.250 nan 0.000 0.438 119 M N 0.166 119.549 119.600 -0.362 0.000 2.144 119 M HA -0.214 4.294 4.480 0.047 0.000 0.260 119 M C 1.259 177.598 176.300 0.067 0.000 1.067 119 M CA 2.107 57.445 55.300 0.063 0.000 1.095 119 M CB -0.275 32.541 32.600 0.360 0.000 1.365 119 M HN 0.191 nan 8.290 nan 0.000 0.406 120 T N 0.008 114.595 114.554 0.055 0.000 2.821 120 T HA -0.181 4.197 4.350 0.047 0.000 0.267 120 T C 1.634 176.363 174.700 0.048 0.000 1.046 120 T CA 1.343 63.503 62.100 0.101 0.000 1.139 120 T CB -0.222 68.761 68.868 0.191 0.000 0.871 120 T HN 0.537 nan 8.240 nan 0.000 0.454 121 Q N 0.649 120.485 119.800 0.059 0.000 1.967 121 Q HA -0.098 4.271 4.340 0.047 0.000 0.202 121 Q C 2.378 178.398 176.000 0.033 0.000 0.985 121 Q CA 1.549 57.394 55.803 0.070 0.000 0.839 121 Q CB -0.322 28.468 28.738 0.086 0.000 0.906 121 Q HN 0.499 nan 8.270 nan 0.000 0.423 122 I N 0.704 121.319 120.570 0.075 0.000 2.194 122 I HA -0.331 3.867 4.170 0.047 0.000 0.246 122 I C 2.464 178.696 176.117 0.191 0.000 1.093 122 I CA 0.919 62.306 61.300 0.144 0.000 1.355 122 I CB -0.321 37.876 38.000 0.328 0.000 1.046 122 I HN 0.364 nan 8.210 nan 0.000 0.413 123 M N -0.475 119.238 119.600 0.189 0.000 2.267 123 M HA -0.168 4.340 4.480 0.047 0.000 0.263 123 M C 2.056 178.179 176.300 -0.296 0.000 1.063 123 M CA 1.965 57.301 55.300 0.059 0.000 1.090 123 M CB -0.933 31.494 32.600 -0.288 0.000 1.392 123 M HN 0.186 nan 8.290 nan 0.000 0.422 124 F N 0.085 119.947 119.950 -0.147 0.000 2.287 124 F HA 0.055 4.609 4.527 0.046 0.000 0.276 124 F C 2.305 178.058 175.800 -0.078 0.000 1.047 124 F CA 0.462 58.346 58.000 -0.194 0.000 1.194 124 F CB -0.801 37.881 39.000 -0.529 0.000 1.118 124 F HN 0.084 nan 8.300 nan 0.000 0.556 125 E N -0.166 120.106 120.200 0.120 0.000 2.393 125 E HA -0.166 4.212 4.350 0.047 0.000 0.201 125 E C 1.389 177.999 176.600 0.015 0.000 1.025 125 E CA 1.711 58.169 56.400 0.096 0.000 0.856 125 E CB -0.256 29.510 29.700 0.111 0.000 0.771 125 E HN 0.555 nan 8.360 nan 0.000 0.526 126 T N -3.825 110.687 114.554 -0.071 0.000 3.057 126 T HA 0.087 4.466 4.350 0.047 0.000 0.254 126 T C 1.514 176.099 174.700 -0.190 0.000 0.965 126 T CA -0.373 61.617 62.100 -0.183 0.000 0.978 126 T CB -0.452 68.213 68.868 -0.339 0.000 1.169 126 T HN 0.025 nan 8.240 nan 0.000 0.489 127 F N 3.226 123.260 119.950 0.139 0.000 2.270 127 F HA 0.191 4.746 4.527 0.046 0.000 0.295 127 F C 1.371 177.154 175.800 -0.028 0.000 1.087 127 F CA 0.689 58.754 58.000 0.108 0.000 1.365 127 F CB -0.604 38.457 39.000 0.102 0.000 1.056 127 F HN 0.392 nan 8.300 nan 0.000 0.506 128 N N 0.201 118.946 118.700 0.076 0.000 2.727 128 N HA -0.196 4.572 4.740 0.047 0.000 0.249 128 N C -0.550 174.905 175.510 -0.092 0.000 1.048 128 N CA 0.183 53.252 53.050 0.031 0.000 0.714 128 N CB -2.003 36.538 38.487 0.089 0.000 0.959 128 N HN 0.144 nan 8.380 nan 0.000 0.544 129 V N -3.403 116.335 119.914 -0.293 0.000 2.673 129 V HA 0.219 4.367 4.120 0.047 0.000 0.303 129 V C -0.394 175.525 176.094 -0.292 0.000 1.046 129 V CA -0.372 61.688 62.300 -0.400 0.000 1.126 129 V CB 0.735 32.208 31.823 -0.584 0.000 0.934 129 V HN 0.231 nan 8.190 nan 0.000 0.487 130 P HA 0.106 nan 4.420 nan 0.000 0.219 130 P C 0.413 177.645 177.300 -0.113 0.000 1.150 130 P CA 1.792 64.821 63.100 -0.118 0.000 0.814 130 P CB 0.389 31.988 31.700 -0.169 0.000 0.787 131 A N -0.762 121.869 122.820 -0.315 0.000 2.594 131 A HA 0.810 5.158 4.320 0.047 0.000 0.291 131 A C -0.893 176.458 177.584 -0.388 0.000 1.105 131 A CA -0.619 51.217 52.037 -0.334 0.000 0.694 131 A CB 1.401 19.932 19.000 -0.783 0.000 1.291 131 A HN 0.116 nan 8.150 nan 0.000 0.410 132 M N -0.189 119.381 119.600 -0.049 0.000 2.520 132 M HA 0.816 5.324 4.480 0.047 0.000 0.280 132 M C -1.659 174.961 176.300 0.533 0.000 1.232 132 M CA -0.392 54.970 55.300 0.102 0.000 0.892 132 M CB 1.538 34.102 32.600 -0.059 0.000 1.728 132 M HN 0.911 nan 8.290 nan 0.000 0.475 133 Y N 1.104 121.640 120.300 0.393 0.000 2.513 133 Y HA 0.815 5.394 4.550 0.048 0.000 0.340 133 Y C -1.980 174.035 175.900 0.193 0.000 1.055 133 Y CA -0.886 57.410 58.100 0.326 0.000 1.020 133 Y CB 2.179 40.891 38.460 0.419 0.000 1.301 133 Y HN 0.773 nan 8.280 nan 0.000 0.453 134 V N 4.593 124.449 119.914 -0.098 0.000 2.448 134 V HA 0.891 5.039 4.120 0.047 0.000 0.295 134 V C -0.537 175.422 176.094 -0.225 0.000 1.025 134 V CA -0.506 61.757 62.300 -0.062 0.000 0.859 134 V CB 1.118 32.935 31.823 -0.010 0.000 0.988 134 V HN 0.862 nan 8.190 nan 0.000 0.431 135 A N 4.610 127.412 122.820 -0.030 0.000 2.386 135 A HA 0.886 5.234 4.320 0.047 0.000 0.311 135 A C -0.804 176.791 177.584 0.018 0.000 1.068 135 A CA -0.711 51.321 52.037 -0.009 0.000 0.743 135 A CB 1.028 20.135 19.000 0.178 0.000 1.258 135 A HN 0.710 nan 8.150 nan 0.000 0.429 136 I N 2.525 123.099 120.570 0.006 0.000 2.578 136 I HA -0.018 4.180 4.170 0.047 0.000 0.286 136 I C 1.659 177.770 176.117 -0.009 0.000 1.126 136 I CA 0.613 61.910 61.300 -0.005 0.000 1.380 136 I CB 0.123 38.114 38.000 -0.015 0.000 1.408 136 I HN 0.901 nan 8.210 nan 0.000 0.532 137 Q N 5.112 124.903 119.800 -0.015 0.000 1.978 137 Q HA -0.326 4.042 4.340 0.047 0.000 0.211 137 Q C 2.119 178.116 176.000 -0.006 0.000 1.013 137 Q CA 2.694 58.495 55.803 -0.003 0.000 0.869 137 Q CB -0.261 28.466 28.738 -0.017 0.000 0.953 137 Q HN 0.893 nan 8.270 nan 0.000 0.415 138 A N -0.157 122.634 122.820 -0.048 0.000 2.125 138 A HA -0.096 4.252 4.320 0.047 0.000 0.219 138 A C 2.202 179.777 177.584 -0.014 0.000 1.156 138 A CA 1.105 53.122 52.037 -0.033 0.000 0.671 138 A CB -0.381 18.575 19.000 -0.072 0.000 0.794 138 A HN 0.250 nan 8.150 nan 0.000 0.459 139 V N -0.013 119.891 119.914 -0.016 0.000 2.358 139 V HA -0.224 3.924 4.120 0.047 0.000 0.246 139 V C 2.446 178.577 176.094 0.062 0.000 1.047 139 V CA 1.773 64.078 62.300 0.008 0.000 1.035 139 V CB -0.680 31.140 31.823 -0.005 0.000 0.658 139 V HN 0.605 nan 8.190 nan 0.000 0.452 140 L N -0.254 121.003 121.223 0.056 0.000 2.201 140 L HA -0.126 4.242 4.340 0.047 0.000 0.212 140 L C 2.580 179.518 176.870 0.114 0.000 1.105 140 L CA 1.154 56.051 54.840 0.095 0.000 0.775 140 L CB -0.589 41.498 42.059 0.048 0.000 0.913 140 L HN 0.313 nan 8.230 nan 0.000 0.440 141 S N 0.278 116.023 115.700 0.075 0.000 2.356 141 S HA -0.187 4.312 4.470 0.047 0.000 0.223 141 S C 1.879 176.513 174.600 0.056 0.000 1.032 141 S CA 1.246 59.485 58.200 0.065 0.000 1.005 141 S CB -0.299 62.927 63.200 0.044 0.000 0.867 141 S HN 0.250 nan 8.310 nan 0.000 0.449 142 L N 0.464 121.718 121.223 0.052 0.000 2.042 142 L HA -0.090 4.278 4.340 0.047 0.000 0.210 142 L C 2.034 178.932 176.870 0.047 0.000 1.076 142 L CA 1.727 56.591 54.840 0.039 0.000 0.749 142 L CB -0.714 41.365 42.059 0.034 0.000 0.893 142 L HN 0.320 nan 8.230 nan 0.000 0.432 143 Y N -0.137 120.149 120.300 -0.024 0.000 2.224 143 Y HA -0.238 4.339 4.550 0.046 0.000 0.289 143 Y C 2.391 178.270 175.900 -0.035 0.000 1.146 143 Y CA 1.583 59.663 58.100 -0.035 0.000 1.182 143 Y CB -0.471 37.962 38.460 -0.045 0.000 0.983 143 Y HN 0.276 nan 8.280 nan 0.000 0.524 144 A N -1.265 121.571 122.820 0.028 0.000 1.972 144 A HA -0.149 4.199 4.320 0.047 0.000 0.219 144 A C 2.181 179.724 177.584 -0.067 0.000 1.169 144 A CA 1.816 53.838 52.037 -0.024 0.000 0.635 144 A CB -0.889 18.140 19.000 0.048 0.000 0.810 144 A HN 0.371 nan 8.150 nan 0.000 0.446 145 S N -0.812 114.858 115.700 -0.050 0.000 2.754 145 S HA 0.354 4.853 4.470 0.047 0.000 0.223 145 S C 1.258 175.799 174.600 -0.098 0.000 0.951 145 S CA 0.608 58.776 58.200 -0.053 0.000 0.954 145 S CB -0.484 62.704 63.200 -0.019 0.000 0.780 145 S HN 1.538 nan 8.310 nan 0.000 0.509 146 G N 2.000 110.683 108.800 -0.195 0.000 2.225 146 G HA2 -0.281 3.708 3.960 0.047 0.000 0.267 146 G HA3 -0.281 3.708 3.960 0.047 0.000 0.267 146 G C -0.062 174.730 174.900 -0.179 0.000 1.024 146 G CA -0.030 44.918 45.100 -0.253 0.000 0.784 146 G HN 0.486 nan 8.290 nan 0.000 0.507 147 R N -1.151 119.274 120.500 -0.125 0.000 2.686 147 R HA 0.570 4.938 4.340 0.047 0.000 0.286 147 R C 1.124 177.415 176.300 -0.015 0.000 0.969 147 R CA -0.174 55.891 56.100 -0.058 0.000 0.898 147 R CB 1.191 31.473 30.300 -0.031 0.000 1.183 147 R HN 0.104 nan 8.270 nan 0.000 0.456 148 T N -0.369 114.172 114.554 -0.021 0.000 3.088 148 T HA 0.031 4.409 4.350 0.047 0.000 0.259 148 T C 0.394 175.055 174.700 -0.066 0.000 1.122 148 T CA 0.764 62.852 62.100 -0.021 0.000 1.095 148 T CB 0.235 69.078 68.868 -0.043 0.000 0.930 148 T HN 0.460 nan 8.240 nan 0.000 0.508 149 T N 0.822 115.345 114.554 -0.051 0.000 2.916 149 T HA 0.669 5.048 4.350 0.047 0.000 0.298 149 T C -0.073 174.635 174.700 0.015 0.000 1.031 149 T CA -0.557 61.533 62.100 -0.016 0.000 0.993 149 T CB 2.213 71.088 68.868 0.011 0.000 1.045 149 T HN 0.355 nan 8.240 nan 0.000 0.454 150 G N 1.122 109.932 108.800 0.017 0.000 2.427 150 G HA2 0.602 4.591 3.960 0.047 0.000 0.306 150 G HA3 0.602 4.591 3.960 0.047 0.000 0.306 150 G C -2.191 172.696 174.900 -0.022 0.000 1.280 150 G CA -0.613 44.490 45.100 0.005 0.000 0.837 150 G HN 0.839 nan 8.290 nan 0.000 0.482 151 I N 0.056 120.603 120.570 -0.038 0.000 2.619 151 I HA 0.682 4.880 4.170 0.047 0.000 0.292 151 I C -1.116 174.979 176.117 -0.037 0.000 1.100 151 I CA -1.012 60.252 61.300 -0.060 0.000 1.043 151 I CB 2.040 39.977 38.000 -0.104 0.000 1.239 151 I HN 0.372 nan 8.210 nan 0.000 0.420 152 V N 7.418 127.312 119.914 -0.032 0.000 2.555 152 V HA 0.425 4.574 4.120 0.047 0.000 0.302 152 V C -0.601 175.490 176.094 -0.006 0.000 1.038 152 V CA -0.706 61.586 62.300 -0.013 0.000 0.887 152 V CB 1.804 33.622 31.823 -0.009 0.000 0.991 152 V HN 0.559 nan 8.190 nan 0.000 0.434 153 L N 3.697 124.923 121.223 0.005 0.000 2.301 153 L HA 0.585 4.953 4.340 0.047 0.000 0.278 153 L C -0.525 176.360 176.870 0.025 0.000 1.022 153 L CA 0.157 55.003 54.840 0.011 0.000 0.854 153 L CB 0.892 42.948 42.059 -0.005 0.000 1.226 153 L HN 0.633 nan 8.230 nan 0.000 0.429 154 D N 2.635 123.071 120.400 0.061 0.000 2.396 154 D HA 0.225 4.893 4.640 0.047 0.000 0.225 154 D C -0.949 175.391 176.300 0.067 0.000 1.121 154 D CA 0.226 54.264 54.000 0.065 0.000 0.853 154 D CB 1.330 42.176 40.800 0.077 0.000 1.043 154 D HN 0.389 nan 8.370 nan 0.000 0.500 155 S N 2.559 118.269 115.700 0.015 0.000 2.601 155 S HA 0.643 5.141 4.470 0.047 0.000 0.312 155 S C 0.364 174.950 174.600 -0.023 0.000 1.107 155 S CA -0.610 57.583 58.200 -0.012 0.000 1.129 155 S CB 0.485 63.672 63.200 -0.023 0.000 0.982 155 S HN 0.524 nan 8.310 nan 0.000 0.469 156 G N 2.731 111.520 108.800 -0.017 0.000 2.882 156 G HA2 0.218 4.207 3.960 0.047 0.000 0.164 156 G HA3 0.218 4.207 3.960 0.047 0.000 0.164 156 G C 0.412 175.273 174.900 -0.065 0.000 1.429 156 G CA -0.109 44.968 45.100 -0.038 0.000 1.059 156 G HN 0.573 nan 8.290 nan 0.000 0.581 157 D N -1.045 119.300 120.400 -0.092 0.000 2.106 157 D HA 0.097 4.765 4.640 0.047 0.000 0.203 157 D C 2.009 178.224 176.300 -0.142 0.000 0.977 157 D CA 1.507 55.431 54.000 -0.127 0.000 0.844 157 D CB -0.144 40.552 40.800 -0.173 0.000 1.002 157 D HN 0.397 nan 8.370 nan 0.000 0.461 158 G N -0.788 107.907 108.800 -0.175 0.000 4.100 158 G HA2 0.417 4.406 3.960 0.047 0.000 0.294 158 G HA3 0.417 4.406 3.960 0.047 0.000 0.294 158 G C -0.821 174.059 174.900 -0.032 0.000 1.040 158 G CA -0.058 44.928 45.100 -0.190 0.000 0.829 158 G HN 0.234 nan 8.290 nan 0.000 0.505 159 V N -2.105 117.775 119.914 -0.056 0.000 2.735 159 V HA 0.465 4.613 4.120 0.047 0.000 0.276 159 V C -0.397 175.616 176.094 -0.134 0.000 1.083 159 V CA -0.849 61.391 62.300 -0.100 0.000 0.923 159 V CB 0.294 32.132 31.823 0.025 0.000 1.053 159 V HN 0.003 nan 8.190 nan 0.000 0.471 160 T N 3.654 118.080 114.554 -0.214 0.000 2.913 160 T HA 0.761 5.139 4.350 0.047 0.000 0.287 160 T C -0.509 173.960 174.700 -0.384 0.000 1.008 160 T CA 0.112 62.100 62.100 -0.186 0.000 1.067 160 T CB 1.015 69.800 68.868 -0.138 0.000 0.996 160 T HN 0.910 nan 8.240 nan 0.000 0.513 161 H N 0.121 119.167 119.070 -0.040 0.000 2.990 161 H HA 0.548 5.128 4.556 0.040 0.000 0.343 161 H C -0.924 174.373 175.328 -0.051 0.000 1.270 161 H CA -0.849 55.174 56.048 -0.042 0.000 1.118 161 H CB 1.611 31.352 29.762 -0.034 0.000 1.861 161 H HN 0.512 nan 8.280 nan 0.000 0.544 162 N N 0.013 118.772 118.700 0.098 0.000 2.478 162 N HA 0.441 5.209 4.740 0.047 0.000 0.291 162 N C -1.874 173.622 175.510 -0.023 0.000 1.090 162 N CA -0.424 52.632 53.050 0.010 0.000 0.911 162 N CB 2.488 40.959 38.487 -0.026 0.000 1.546 162 N HN 0.180 nan 8.380 nan 0.000 0.500 163 V N 3.534 123.414 119.914 -0.057 0.000 2.340 163 V HA 0.438 4.587 4.120 0.047 0.000 0.277 163 V C -2.228 173.792 176.094 -0.124 0.000 1.017 163 V CA -1.473 60.765 62.300 -0.104 0.000 0.820 163 V CB 1.282 33.042 31.823 -0.105 0.000 1.028 163 V HN 0.541 nan 8.190 nan 0.000 0.436 164 P HA 0.296 nan 4.420 nan 0.000 0.270 164 P C -0.596 176.599 177.300 -0.175 0.000 1.242 164 P CA 0.256 63.263 63.100 -0.154 0.000 0.768 164 P CB 0.932 32.525 31.700 -0.178 0.000 0.820 165 I N 4.988 125.497 120.570 -0.102 0.000 2.420 165 I HA 0.267 4.465 4.170 0.047 0.000 0.282 165 I C -0.255 175.869 176.117 0.011 0.000 1.019 165 I CA -0.958 60.279 61.300 -0.105 0.000 1.130 165 I CB 1.159 39.112 38.000 -0.079 0.000 1.262 165 I HN 0.305 nan 8.210 nan 0.000 0.454 166 Y N 5.883 126.128 120.300 -0.091 0.000 2.328 166 Y HA 0.201 4.779 4.550 0.045 0.000 0.337 166 Y C 0.655 176.592 175.900 0.063 0.000 1.008 166 Y CA -0.387 57.712 58.100 -0.001 0.000 1.129 166 Y CB 0.795 39.270 38.460 0.025 0.000 1.185 166 Y HN 0.498 nan 8.280 nan 0.000 0.476 167 E N 4.592 124.431 120.200 -0.603 0.000 2.103 167 E HA -0.263 4.115 4.350 0.047 0.000 0.186 167 E C 0.978 177.527 176.600 -0.085 0.000 1.392 167 E CA 1.410 57.571 56.400 -0.398 0.000 0.691 167 E CB -1.408 27.960 29.700 -0.553 0.000 1.068 167 E HN 1.134 nan 8.360 nan 0.000 0.328 168 G N -0.183 108.601 108.800 -0.027 0.000 2.176 168 G HA2 -0.359 3.630 3.960 0.047 0.000 0.253 168 G HA3 -0.359 3.630 3.960 0.047 0.000 0.253 168 G C -0.372 174.567 174.900 0.066 0.000 0.979 168 G CA 0.279 45.412 45.100 0.055 0.000 0.641 168 G HN 0.408 nan 8.290 nan 0.000 0.530 169 Y N 1.042 121.256 120.300 -0.144 0.000 2.332 169 Y HA 0.655 5.234 4.550 0.047 0.000 0.326 169 Y C 0.079 175.852 175.900 -0.211 0.000 0.978 169 Y CA -1.398 56.513 58.100 -0.316 0.000 1.205 169 Y CB 1.172 39.397 38.460 -0.391 0.000 1.131 169 Y HN 0.671 nan 8.280 nan 0.000 0.462 170 A N 7.272 129.761 122.820 -0.553 0.000 2.671 170 A HA 0.386 4.734 4.320 0.047 0.000 0.306 170 A C -0.648 176.461 177.584 -0.792 0.000 1.473 170 A CA -0.465 51.259 52.037 -0.522 0.000 1.155 170 A CB -1.027 17.802 19.000 -0.285 0.000 1.123 170 A HN 0.745 nan 8.150 nan 0.000 0.545 171 L N 4.814 125.522 121.223 -0.859 0.000 2.774 171 L HA 0.148 4.516 4.340 0.047 0.000 0.284 171 L C -2.024 174.370 176.870 -0.793 0.000 1.149 171 L CA -0.423 53.860 54.840 -0.928 0.000 1.069 171 L CB -0.373 41.225 42.059 -0.767 0.000 1.407 171 L HN 0.390 nan 8.230 nan 0.000 0.460 172 P HA 0.147 nan 4.420 nan 0.000 0.273 172 P C -0.057 177.257 177.300 0.024 0.000 1.428 172 P CA 0.203 63.202 63.100 -0.169 0.000 0.995 172 P CB 0.234 31.924 31.700 -0.017 0.000 1.286 173 H N 1.550 120.598 119.070 -0.037 0.000 1.796 173 H HA 0.010 4.567 4.556 0.002 0.000 0.115 173 H C 0.670 175.979 175.328 -0.031 0.000 0.989 173 H CA 0.472 56.508 56.048 -0.020 0.000 0.413 173 H CB -1.068 28.689 29.762 -0.008 0.000 0.314 173 H HN 0.276 nan 8.280 nan 0.000 0.208 174 A N 2.487 125.201 122.820 -0.177 0.000 2.063 174 A HA 0.342 4.691 4.320 0.047 0.000 0.211 174 A C 1.184 178.699 177.584 -0.114 0.000 1.177 174 A CA -0.104 51.863 52.037 -0.116 0.000 0.759 174 A CB -0.212 18.686 19.000 -0.169 0.000 0.857 174 A HN 0.264 nan 8.150 nan 0.000 0.468 175 I N 1.673 122.150 120.570 -0.156 0.000 3.022 175 I HA -0.104 4.094 4.170 0.047 0.000 0.290 175 I C 0.398 176.506 176.117 -0.015 0.000 1.212 175 I CA 0.287 61.531 61.300 -0.093 0.000 1.377 175 I CB -0.060 37.874 38.000 -0.110 0.000 1.417 175 I HN 0.352 nan 8.210 nan 0.000 0.540 176 M N 8.255 127.860 119.600 0.009 0.000 2.444 176 M HA 0.472 4.981 4.480 0.047 0.000 0.319 176 M C -0.348 175.985 176.300 0.055 0.000 1.183 176 M CA -0.194 55.115 55.300 0.014 0.000 1.032 176 M CB 1.295 33.884 32.600 -0.019 0.000 1.569 176 M HN 0.484 nan 8.290 nan 0.000 0.468 177 R N 2.794 123.272 120.500 -0.036 0.000 2.673 177 R HA 0.762 5.130 4.340 0.047 0.000 0.281 177 R C -2.247 173.933 176.300 -0.199 0.000 0.991 177 R CA -0.614 55.365 56.100 -0.201 0.000 0.896 177 R CB 1.185 31.433 30.300 -0.087 0.000 1.201 177 R HN 0.665 nan 8.270 nan 0.000 0.457 178 L N 3.554 124.620 121.223 -0.262 0.000 2.504 178 L HA 0.310 4.678 4.340 0.047 0.000 0.265 178 L C -1.351 175.432 176.870 -0.146 0.000 0.975 178 L CA -0.334 54.407 54.840 -0.166 0.000 0.864 178 L CB 2.048 44.023 42.059 -0.140 0.000 1.212 178 L HN 0.659 nan 8.230 nan 0.000 0.416 179 D N 4.453 124.792 120.400 -0.101 0.000 2.631 179 D HA 0.504 5.172 4.640 0.047 0.000 0.227 179 D C -0.657 175.637 176.300 -0.010 0.000 1.146 179 D CA 0.176 54.166 54.000 -0.017 0.000 1.009 179 D CB 0.440 41.213 40.800 -0.045 0.000 1.057 179 D HN 0.142 nan 8.370 nan 0.000 0.509 180 L N 1.251 122.451 121.223 -0.038 0.000 2.969 180 L HA 0.555 4.924 4.340 0.047 0.000 0.250 180 L C -0.956 175.885 176.870 -0.048 0.000 0.953 180 L CA 0.035 54.847 54.840 -0.047 0.000 1.066 180 L CB 0.662 42.676 42.059 -0.074 0.000 1.497 180 L HN 0.237 nan 8.230 nan 0.000 0.512 181 A N 2.968 125.767 122.820 -0.035 0.000 1.560 181 A HA 0.705 5.053 4.320 0.047 0.000 0.162 181 A C 1.163 178.753 177.584 0.010 0.000 1.499 181 A CA 0.495 52.522 52.037 -0.017 0.000 2.670 181 A CB -0.737 18.241 19.000 -0.037 0.000 2.896 181 A HN 0.747 nan 8.150 nan 0.000 1.269 182 G N -0.257 108.532 108.800 -0.019 0.000 2.395 182 G HA2 -0.034 3.954 3.960 0.047 0.000 0.214 182 G HA3 -0.034 3.954 3.960 0.047 0.000 0.214 182 G C 1.574 176.465 174.900 -0.014 0.000 1.177 182 G CA 1.208 46.301 45.100 -0.011 0.000 0.794 182 G HN 0.552 nan 8.290 nan 0.000 0.532 183 R N 0.604 121.068 120.500 -0.060 0.000 2.075 183 R HA -0.061 4.307 4.340 0.047 0.000 0.232 183 R C 2.059 178.342 176.300 -0.028 0.000 1.126 183 R CA 1.885 57.942 56.100 -0.071 0.000 0.963 183 R CB -0.294 29.924 30.300 -0.138 0.000 0.858 183 R HN 0.304 nan 8.270 nan 0.000 0.435 184 D N 0.248 120.634 120.400 -0.023 0.000 2.144 184 D HA -0.145 4.523 4.640 0.047 0.000 0.200 184 D C 1.592 177.920 176.300 0.048 0.000 0.978 184 D CA 0.830 54.826 54.000 -0.007 0.000 0.833 184 D CB 0.025 40.806 40.800 -0.031 0.000 0.961 184 D HN 0.147 nan 8.370 nan 0.000 0.470 185 L N 0.261 121.528 121.223 0.073 0.000 2.240 185 L HA -0.006 4.363 4.340 0.047 0.000 0.211 185 L C 2.221 179.163 176.870 0.119 0.000 1.106 185 L CA 1.398 56.323 54.840 0.141 0.000 0.793 185 L CB -0.708 41.452 42.059 0.168 0.000 0.927 185 L HN 0.017 nan 8.230 nan 0.000 0.446 186 T N -1.300 113.292 114.554 0.064 0.000 2.857 186 T HA -0.126 4.252 4.350 0.047 0.000 0.266 186 T C 1.409 176.110 174.700 0.002 0.000 1.048 186 T CA 1.194 63.304 62.100 0.017 0.000 1.139 186 T CB -0.141 68.722 68.868 -0.009 0.000 0.874 186 T HN 0.227 nan 8.240 nan 0.000 0.455 187 D N 0.325 120.740 120.400 0.026 0.000 2.106 187 D HA -0.120 4.548 4.640 0.047 0.000 0.191 187 D C 1.665 178.009 176.300 0.074 0.000 0.997 187 D CA 1.038 55.061 54.000 0.038 0.000 0.834 187 D CB -0.396 40.429 40.800 0.041 0.000 0.956 187 D HN 0.324 nan 8.370 nan 0.000 0.448 188 Y N 0.747 121.034 120.300 -0.022 0.000 2.151 188 Y HA -0.184 4.395 4.550 0.049 0.000 0.284 188 Y C 2.057 177.946 175.900 -0.019 0.000 1.166 188 Y CA 0.972 59.062 58.100 -0.018 0.000 1.163 188 Y CB -0.639 37.807 38.460 -0.022 0.000 0.974 188 Y HN 0.007 nan 8.280 nan 0.000 0.511 189 L N -0.311 120.797 121.223 -0.192 0.000 2.046 189 L HA -0.195 4.173 4.340 0.047 0.000 0.208 189 L C 2.481 179.223 176.870 -0.213 0.000 1.077 189 L CA 2.040 56.719 54.840 -0.268 0.000 0.747 189 L CB -0.819 41.143 42.059 -0.162 0.000 0.896 189 L HN 0.364 nan 8.230 nan 0.000 0.432 190 M N -0.487 119.029 119.600 -0.141 0.000 2.082 190 M HA -0.296 4.213 4.480 0.047 0.000 0.258 190 M C 2.156 178.451 176.300 -0.010 0.000 1.069 190 M CA 1.980 57.223 55.300 -0.095 0.000 1.102 190 M CB -0.249 32.325 32.600 -0.044 0.000 1.336 190 M HN 0.136 nan 8.290 nan 0.000 0.404 191 K N 0.027 120.407 120.400 -0.034 0.000 1.991 191 K HA -0.151 4.197 4.320 0.047 0.000 0.212 191 K C 1.877 178.454 176.600 -0.038 0.000 1.049 191 K CA 2.146 58.431 56.287 -0.003 0.000 0.932 191 K CB -0.786 31.729 32.500 0.025 0.000 0.717 191 K HN 0.640 nan 8.250 nan 0.000 0.441 192 I N -1.028 119.434 120.570 -0.179 0.000 2.567 192 I HA -0.199 3.999 4.170 0.047 0.000 0.257 192 I C 1.557 177.645 176.117 -0.048 0.000 1.184 192 I CA 1.040 62.240 61.300 -0.166 0.000 1.451 192 I CB -0.303 37.498 38.000 -0.332 0.000 1.089 192 I HN -0.050 nan 8.210 nan 0.000 0.441 193 L N 1.813 123.053 121.223 0.028 0.000 2.072 193 L HA -0.118 4.250 4.340 0.047 0.000 0.205 193 L C 3.016 180.066 176.870 0.300 0.000 1.079 193 L CA 2.490 57.474 54.840 0.238 0.000 0.752 193 L CB -1.361 40.887 42.059 0.315 0.000 0.906 193 L HN 0.540 nan 8.230 nan 0.000 0.436 194 T N -3.511 111.183 114.554 0.234 0.000 2.812 194 T HA -0.155 4.223 4.350 0.047 0.000 0.264 194 T C 1.690 176.411 174.700 0.035 0.000 1.042 194 T CA 1.136 63.332 62.100 0.160 0.000 1.140 194 T CB -0.375 68.583 68.868 0.149 0.000 0.870 194 T HN 0.353 nan 8.240 nan 0.000 0.445 195 E N 0.986 121.200 120.200 0.023 0.000 2.097 195 E HA -0.182 4.196 4.350 0.047 0.000 0.196 195 E C 2.366 178.930 176.600 -0.061 0.000 1.000 195 E CA 1.132 57.524 56.400 -0.013 0.000 0.804 195 E CB -0.250 29.448 29.700 -0.003 0.000 0.740 195 E HN 0.480 nan 8.360 nan 0.000 0.454 196 R N -0.562 119.890 120.500 -0.080 0.000 2.377 196 R HA -0.117 4.251 4.340 0.047 0.000 0.207 196 R C 1.017 177.100 176.300 -0.361 0.000 1.075 196 R CA 0.977 56.975 56.100 -0.170 0.000 1.035 196 R CB 0.076 30.305 30.300 -0.118 0.000 0.857 196 R HN 0.328 nan 8.270 nan 0.000 0.475 197 G N -1.528 107.075 108.800 -0.328 0.000 3.134 197 G HA2 -0.194 3.794 3.960 0.047 0.000 0.195 197 G HA3 -0.194 3.794 3.960 0.047 0.000 0.195 197 G C -0.265 174.467 174.900 -0.279 0.000 1.054 197 G CA -0.447 44.420 45.100 -0.388 0.000 0.828 197 G HN 0.256 nan 8.290 nan 0.000 0.462 198 Y N 1.745 122.004 120.300 -0.070 0.000 2.300 198 Y HA 0.593 5.171 4.550 0.047 0.000 0.328 198 Y C 0.792 176.532 175.900 -0.267 0.000 1.270 198 Y CA -0.161 57.811 58.100 -0.214 0.000 1.352 198 Y CB 1.534 39.796 38.460 -0.330 0.000 1.286 198 Y HN 0.045 nan 8.280 nan 0.000 0.536 199 S N 2.627 118.210 115.700 -0.195 0.000 2.434 199 S HA 0.317 4.816 4.470 0.047 0.000 0.318 199 S C -0.889 173.471 174.600 -0.399 0.000 1.062 199 S CA -0.656 57.424 58.200 -0.199 0.000 1.116 199 S CB -0.555 62.578 63.200 -0.111 0.000 0.977 199 S HN 0.446 nan 8.310 nan 0.000 0.480 200 F N 2.590 122.574 119.950 0.055 0.000 2.508 200 F HA 0.175 4.731 4.527 0.048 0.000 0.329 200 F C 1.476 177.291 175.800 0.024 0.000 1.198 200 F CA -0.627 57.390 58.000 0.029 0.000 1.268 200 F CB 0.202 39.214 39.000 0.020 0.000 1.584 200 F HN 0.493 nan 8.300 nan 0.000 0.570 201 V N -2.598 117.377 119.914 0.102 0.000 3.052 201 V HA 0.041 4.189 4.120 0.047 0.000 0.254 201 V C 1.057 177.190 176.094 0.065 0.000 1.100 201 V CA 0.889 63.232 62.300 0.071 0.000 1.112 201 V CB -0.746 31.095 31.823 0.030 0.000 0.738 201 V HN 0.484 nan 8.190 nan 0.000 0.469 202 T N -2.636 111.960 114.554 0.071 0.000 2.910 202 T HA 0.358 4.736 4.350 0.047 0.000 0.279 202 T C 1.051 175.793 174.700 0.069 0.000 0.989 202 T CA 0.482 62.616 62.100 0.057 0.000 0.968 202 T CB 1.249 70.142 68.868 0.042 0.000 1.135 202 T HN 0.231 nan 8.240 nan 0.000 0.562 203 T N 0.697 115.281 114.554 0.050 0.000 2.770 203 T HA 0.072 4.450 4.350 0.047 0.000 0.263 203 T C 2.413 177.144 174.700 0.052 0.000 1.039 203 T CA 1.052 63.179 62.100 0.045 0.000 1.142 203 T CB -0.869 68.016 68.868 0.027 0.000 0.868 203 T HN 0.773 nan 8.240 nan 0.000 0.435 204 A N 1.985 124.838 122.820 0.054 0.000 1.877 204 A HA -0.142 4.207 4.320 0.047 0.000 0.216 204 A C 2.221 179.854 177.584 0.082 0.000 1.186 204 A CA 1.625 53.696 52.037 0.056 0.000 0.620 204 A CB -0.665 18.366 19.000 0.052 0.000 0.822 204 A HN 0.583 nan 8.150 nan 0.000 0.443 205 E N -0.337 119.942 120.200 0.132 0.000 2.065 205 E HA -0.271 4.107 4.350 0.047 0.000 0.201 205 E C 2.267 178.968 176.600 0.167 0.000 1.016 205 E CA 1.641 58.199 56.400 0.263 0.000 0.818 205 E CB -0.289 29.608 29.700 0.329 0.000 0.749 205 E HN 0.529 nan 8.360 nan 0.000 0.453 206 R N 0.441 121.011 120.500 0.116 0.000 2.120 206 R HA -0.155 4.213 4.340 0.047 0.000 0.234 206 R C 2.229 178.497 176.300 -0.053 0.000 1.123 206 R CA 1.128 57.239 56.100 0.018 0.000 0.975 206 R CB -0.109 30.218 30.300 0.045 0.000 0.866 206 R HN 0.109 nan 8.270 nan 0.000 0.446 207 E N 0.950 121.140 120.200 -0.016 0.000 2.107 207 E HA -0.117 4.262 4.350 0.047 0.000 0.191 207 E C 1.852 178.420 176.600 -0.052 0.000 0.982 207 E CA 0.874 57.261 56.400 -0.023 0.000 0.809 207 E CB -0.083 29.623 29.700 0.010 0.000 0.756 207 E HN 0.448 nan 8.360 nan 0.000 0.459 208 I N -2.207 118.332 120.570 -0.050 0.000 2.454 208 I HA -0.174 4.025 4.170 0.047 0.000 0.254 208 I C 1.694 177.681 176.117 -0.218 0.000 1.156 208 I CA 0.773 62.047 61.300 -0.044 0.000 1.433 208 I CB -0.429 37.629 38.000 0.097 0.000 1.082 208 I HN -0.126 nan 8.210 nan 0.000 0.432 209 V N 1.767 121.487 119.914 -0.323 0.000 2.828 209 V HA -0.203 3.945 4.120 0.047 0.000 0.260 209 V C 2.711 178.670 176.094 -0.226 0.000 1.101 209 V CA 1.831 63.912 62.300 -0.364 0.000 1.123 209 V CB -1.194 30.377 31.823 -0.421 0.000 0.704 209 V HN 0.504 nan 8.190 nan 0.000 0.493 210 R N 0.101 120.508 120.500 -0.155 0.000 2.075 210 R HA -0.101 4.267 4.340 0.047 0.000 0.226 210 R C 2.066 178.303 176.300 -0.105 0.000 1.114 210 R CA 1.590 57.631 56.100 -0.099 0.000 0.972 210 R CB -0.387 29.875 30.300 -0.062 0.000 0.869 210 R HN 0.472 nan 8.270 nan 0.000 0.437 211 D N 0.858 121.186 120.400 -0.119 0.000 2.178 211 D HA -0.062 4.606 4.640 0.047 0.000 0.202 211 D C 1.775 177.937 176.300 -0.231 0.000 0.974 211 D CA 0.811 54.745 54.000 -0.109 0.000 0.841 211 D CB 0.102 40.903 40.800 0.002 0.000 0.953 211 D HN 0.113 nan 8.370 nan 0.000 0.478 212 I N 0.341 120.672 120.570 -0.399 0.000 2.226 212 I HA -0.230 3.969 4.170 0.047 0.000 0.245 212 I C 2.488 178.505 176.117 -0.167 0.000 1.100 212 I CA 0.847 61.904 61.300 -0.404 0.000 1.374 212 I CB -0.370 37.342 38.000 -0.479 0.000 1.057 212 I HN 0.044 nan 8.210 nan 0.000 0.413 213 K N 1.522 121.857 120.400 -0.108 0.000 2.044 213 K HA -0.258 4.090 4.320 0.047 0.000 0.210 213 K C 1.883 178.536 176.600 0.089 0.000 1.049 213 K CA 2.045 58.348 56.287 0.026 0.000 0.927 213 K CB -0.095 32.427 32.500 0.036 0.000 0.713 213 K HN 0.396 nan 8.250 nan 0.000 0.443 214 E N 0.013 120.214 120.200 0.001 0.000 2.028 214 E HA -0.165 4.213 4.350 0.047 0.000 0.191 214 E C 2.146 178.765 176.600 0.031 0.000 0.988 214 E CA 1.262 57.657 56.400 -0.009 0.000 0.799 214 E CB 0.061 29.736 29.700 -0.041 0.000 0.755 214 E HN 0.104 nan 8.360 nan 0.000 0.447 215 K N 0.654 121.064 120.400 0.017 0.000 1.995 215 K HA 0.025 4.373 4.320 0.047 0.000 0.207 215 K C 2.087 178.745 176.600 0.096 0.000 1.041 215 K CA 0.910 57.227 56.287 0.049 0.000 0.942 215 K CB -0.531 31.995 32.500 0.042 0.000 0.731 215 K HN 0.025 nan 8.250 nan 0.000 0.439 216 L N 0.472 121.733 121.223 0.063 0.000 2.027 216 L HA -0.079 4.289 4.340 0.047 0.000 0.206 216 L C 0.840 177.834 176.870 0.208 0.000 1.074 216 L CA 0.193 55.092 54.840 0.098 0.000 0.745 216 L CB -0.470 41.599 42.059 0.017 0.000 0.898 216 L HN 0.079 nan 8.230 nan 0.000 0.433 217 C N -0.192 119.226 119.300 0.196 0.000 2.674 217 C HA -0.019 4.469 4.460 0.047 0.000 0.405 217 C C 0.191 175.423 174.990 0.404 0.000 1.285 217 C CA -0.062 59.099 59.018 0.239 0.000 1.845 217 C CB -1.085 26.752 27.740 0.163 0.000 2.689 217 C HN 0.180 nan 8.230 nan 0.000 0.643 218 Y N -0.662 119.686 120.300 0.080 0.000 2.524 218 Y HA 0.481 5.060 4.550 0.047 0.000 0.347 218 Y C -0.310 175.622 175.900 0.053 0.000 1.005 218 Y CA -0.904 57.255 58.100 0.098 0.000 1.025 218 Y CB 1.644 40.188 38.460 0.139 0.000 1.275 218 Y HN 0.362 nan 8.280 nan 0.000 0.460 219 V N 3.861 123.816 119.914 0.068 0.000 2.304 219 V HA 0.424 4.573 4.120 0.047 0.000 0.269 219 V C 0.143 176.255 176.094 0.030 0.000 1.036 219 V CA -0.993 61.313 62.300 0.011 0.000 0.840 219 V CB 0.499 32.280 31.823 -0.069 0.000 1.036 219 V HN 0.847 nan 8.190 nan 0.000 0.466 220 A N 6.587 129.494 122.820 0.145 0.000 2.580 220 A HA 0.254 4.602 4.320 0.047 0.000 0.244 220 A C 0.134 177.710 177.584 -0.014 0.000 1.045 220 A CA 0.103 52.199 52.037 0.099 0.000 0.761 220 A CB -0.182 18.956 19.000 0.230 0.000 0.962 220 A HN 0.653 nan 8.150 nan 0.000 0.512 221 L N 3.637 124.842 121.223 -0.031 0.000 2.358 221 L HA 0.300 4.668 4.340 0.047 0.000 0.274 221 L C 0.155 176.996 176.870 -0.048 0.000 1.136 221 L CA 0.593 55.394 54.840 -0.064 0.000 0.970 221 L CB -1.236 40.791 42.059 -0.053 0.000 1.314 221 L HN 0.981 nan 8.230 nan 0.000 0.427 222 D N 1.342 121.723 120.400 -0.031 0.000 8.877 222 D HA -0.269 4.399 4.640 0.047 0.000 0.270 222 D C 0.150 176.485 176.300 0.060 0.000 2.474 222 D CA 0.248 54.254 54.000 0.010 0.000 2.317 222 D CB -0.411 40.380 40.800 -0.014 0.000 0.943 222 D HN 0.299 nan 8.370 nan 0.000 0.652 223 F N 3.209 123.122 119.950 -0.061 0.000 2.530 223 F HA 0.195 4.752 4.527 0.050 0.000 0.292 223 F C 2.058 177.854 175.800 -0.006 0.000 1.109 223 F CA 1.356 59.345 58.000 -0.019 0.000 1.450 223 F CB 0.098 39.122 39.000 0.039 0.000 1.114 223 F HN 0.578 nan 8.300 nan 0.000 0.560 224 E N 0.323 120.553 120.200 0.049 0.000 2.001 224 E HA -0.223 4.155 4.350 0.047 0.000 0.195 224 E C 1.826 178.369 176.600 -0.095 0.000 1.002 224 E CA 1.441 57.825 56.400 -0.026 0.000 0.819 224 E CB -0.437 29.274 29.700 0.018 0.000 0.769 224 E HN 0.379 nan 8.360 nan 0.000 0.454 225 N N 0.549 119.201 118.700 -0.079 0.000 2.036 225 N HA -0.181 4.588 4.740 0.047 0.000 0.195 225 N C 1.845 177.259 175.510 -0.161 0.000 1.037 225 N CA 1.154 54.145 53.050 -0.099 0.000 0.855 225 N CB -0.263 38.177 38.487 -0.077 0.000 1.033 225 N HN 0.261 nan 8.380 nan 0.000 0.423 226 E N 0.976 121.027 120.200 -0.249 0.000 2.058 226 E HA -0.172 4.206 4.350 0.047 0.000 0.194 226 E C 1.945 178.298 176.600 -0.411 0.000 0.997 226 E CA 0.800 56.942 56.400 -0.429 0.000 0.801 226 E CB -0.224 29.049 29.700 -0.711 0.000 0.746 226 E HN 0.224 nan 8.360 nan 0.000 0.450 227 M N 0.650 120.050 119.600 -0.333 0.000 2.108 227 M HA -0.156 4.352 4.480 0.047 0.000 0.261 227 M C 2.004 178.273 176.300 -0.051 0.000 1.066 227 M CA 1.947 57.188 55.300 -0.097 0.000 1.107 227 M CB -0.364 32.063 32.600 -0.289 0.000 1.356 227 M HN 0.063 nan 8.290 nan 0.000 0.406 228 A N -1.518 121.247 122.820 -0.091 0.000 1.872 228 A HA -0.107 4.242 4.320 0.047 0.000 0.214 228 A C 2.177 179.730 177.584 -0.052 0.000 1.187 228 A CA 2.090 54.092 52.037 -0.058 0.000 0.614 228 A CB -1.346 17.619 19.000 -0.058 0.000 0.826 228 A HN 0.544 nan 8.150 nan 0.000 0.442 229 T N 0.614 115.121 114.554 -0.078 0.000 2.803 229 T HA -0.069 4.309 4.350 0.047 0.000 0.269 229 T C 2.076 176.746 174.700 -0.050 0.000 1.052 229 T CA 1.473 63.530 62.100 -0.072 0.000 1.136 229 T CB -0.406 68.401 68.868 -0.101 0.000 0.864 229 T HN 0.585 nan 8.240 nan 0.000 0.467 230 A N 0.924 123.725 122.820 -0.032 0.000 2.070 230 A HA 0.344 4.692 4.320 0.047 0.000 0.220 230 A C 1.945 179.548 177.584 0.032 0.000 1.159 230 A CA 1.339 53.400 52.037 0.040 0.000 0.656 230 A CB -0.354 18.769 19.000 0.205 0.000 0.800 230 A HN 0.493 nan 8.150 nan 0.000 0.453 231 A N -0.316 122.511 122.820 0.012 0.000 2.749 231 A HA 0.521 4.869 4.320 0.047 0.000 0.299 231 A C 1.363 178.943 177.584 -0.008 0.000 1.105 231 A CA 0.659 52.697 52.037 0.002 0.000 0.987 231 A CB -0.325 18.675 19.000 -0.000 0.000 1.180 231 A HN 0.602 nan 8.150 nan 0.000 0.528 232 S N -0.308 115.386 115.700 -0.011 0.000 2.583 232 S HA 0.158 4.657 4.470 0.047 0.000 0.203 232 S C 1.376 175.970 174.600 -0.010 0.000 0.952 232 S CA 1.404 59.596 58.200 -0.013 0.000 0.887 232 S CB -0.198 62.991 63.200 -0.018 0.000 0.857 232 S HN 1.106 nan 8.310 nan 0.000 0.611 233 S N -0.330 115.364 115.700 -0.010 0.000 5.433 233 S HA 0.293 4.791 4.470 0.047 0.000 0.146 233 S C 0.845 175.441 174.600 -0.007 0.000 1.105 233 S CA 0.819 59.015 58.200 -0.007 0.000 1.385 233 S CB -0.568 62.627 63.200 -0.007 0.000 1.966 233 S HN 1.256 nan 8.310 nan 0.000 0.575 234 S N 1.338 117.031 115.700 -0.012 0.000 3.687 234 S HA -0.284 4.215 4.470 0.047 0.000 0.619 234 S C 0.935 175.527 174.600 -0.014 0.000 2.483 234 S CA 2.579 60.769 58.200 -0.016 0.000 4.088 234 S CB -1.742 61.444 63.200 -0.024 0.000 0.326 234 S HN 1.797 nan 8.310 nan 0.000 0.982 235 S N -1.467 114.222 115.700 -0.019 0.000 3.657 235 S HA 0.561 5.059 4.470 0.047 0.000 0.183 235 S C 0.996 175.589 174.600 -0.011 0.000 0.995 235 S CA 0.664 58.855 58.200 -0.016 0.000 1.333 235 S CB -0.617 62.568 63.200 -0.025 0.000 1.197 235 S HN 1.376 nan 8.310 nan 0.000 0.856 236 L N 0.970 122.178 121.223 -0.025 0.000 5.248 236 L HA -0.174 4.194 4.340 0.047 0.000 0.457 236 L C -0.193 176.685 176.870 0.014 0.000 1.011 236 L CA 1.687 56.526 54.840 -0.001 0.000 0.876 236 L CB -2.375 39.728 42.059 0.073 0.000 1.500 236 L HN 0.599 nan 8.230 nan 0.000 0.832 237 E N 1.056 121.266 120.200 0.016 0.000 2.265 237 E HA 0.302 4.680 4.350 0.047 0.000 0.272 237 E C 0.345 176.960 176.600 0.025 0.000 1.067 237 E CA 0.289 56.704 56.400 0.026 0.000 0.900 237 E CB 0.733 30.450 29.700 0.029 0.000 1.017 237 E HN 0.076 nan 8.360 nan 0.000 0.431 238 K N 1.624 122.044 120.400 0.033 0.000 2.640 238 K HA 0.249 4.597 4.320 0.047 0.000 0.245 238 K C -0.667 175.974 176.600 0.068 0.000 0.962 238 K CA -0.258 56.056 56.287 0.044 0.000 0.896 238 K CB 1.041 33.562 32.500 0.035 0.000 1.147 238 K HN 0.241 nan 8.250 nan 0.000 0.445 239 S N 1.977 117.725 115.700 0.080 0.000 2.633 239 S HA 0.375 4.873 4.470 0.047 0.000 0.257 239 S C -0.912 173.799 174.600 0.185 0.000 1.265 239 S CA -0.347 57.917 58.200 0.106 0.000 0.980 239 S CB 0.288 63.534 63.200 0.076 0.000 1.017 239 S HN 0.530 nan 8.310 nan 0.000 0.577 240 Y N -0.291 120.006 120.300 -0.005 0.000 2.519 240 Y HA 0.240 4.819 4.550 0.048 0.000 0.336 240 Y C -0.779 175.114 175.900 -0.011 0.000 1.089 240 Y CA -0.809 57.286 58.100 -0.009 0.000 1.025 240 Y CB 1.083 39.532 38.460 -0.018 0.000 1.318 240 Y HN 0.518 nan 8.280 nan 0.000 0.452 241 E N 4.222 124.246 120.200 -0.294 0.000 2.373 241 E HA 0.135 4.513 4.350 0.047 0.000 0.267 241 E C -0.882 175.555 176.600 -0.272 0.000 1.032 241 E CA -0.039 56.210 56.400 -0.251 0.000 0.889 241 E CB 1.724 31.259 29.700 -0.276 0.000 0.984 241 E HN 0.478 nan 8.360 nan 0.000 0.425 242 L N 4.095 125.268 121.223 -0.084 0.000 2.970 242 L HA 0.212 4.580 4.340 0.047 0.000 0.214 242 L C -1.138 175.722 176.870 -0.017 0.000 1.317 242 L CA -1.159 53.689 54.840 0.015 0.000 1.187 242 L CB -0.278 41.814 42.059 0.054 0.000 2.155 242 L HN 0.373 nan 8.230 nan 0.000 0.554 243 P HA -0.061 nan 4.420 nan 0.000 0.225 243 P C -0.709 176.586 177.300 -0.008 0.000 1.148 243 P CA 0.989 64.093 63.100 0.007 0.000 0.779 243 P CB -0.130 31.586 31.700 0.027 0.000 0.780 244 D N -0.968 119.427 120.400 -0.009 0.000 2.569 244 D HA 0.263 4.931 4.640 0.047 0.000 0.266 244 D C 0.976 177.258 176.300 -0.031 0.000 1.164 244 D CA -0.740 53.249 54.000 -0.018 0.000 1.071 244 D CB 0.376 41.167 40.800 -0.014 0.000 1.183 244 D HN -0.112 nan 8.370 nan 0.000 0.613 245 G N -1.086 107.698 108.800 -0.028 0.000 3.284 245 G HA2 -0.064 3.924 3.960 0.047 0.000 0.236 245 G HA3 -0.064 3.924 3.960 0.047 0.000 0.236 245 G C 0.464 175.350 174.900 -0.023 0.000 1.158 245 G CA -0.232 44.849 45.100 -0.031 0.000 0.774 245 G HN 0.448 nan 8.290 nan 0.000 0.545 246 Q N 1.824 121.610 119.800 -0.022 0.000 2.409 246 Q HA 0.275 4.643 4.340 0.047 0.000 0.240 246 Q C 0.356 176.339 176.000 -0.027 0.000 1.226 246 Q CA -0.571 55.219 55.803 -0.021 0.000 0.895 246 Q CB 0.419 29.138 28.738 -0.032 0.000 1.491 246 Q HN 0.188 nan 8.270 nan 0.000 0.509 247 V N 2.618 122.526 119.914 -0.010 0.000 2.458 247 V HA 0.071 4.219 4.120 0.047 0.000 0.287 247 V C 0.265 176.356 176.094 -0.003 0.000 1.009 247 V CA -0.332 61.971 62.300 0.004 0.000 1.091 247 V CB -0.053 31.781 31.823 0.018 0.000 0.960 247 V HN 0.576 nan 8.190 nan 0.000 0.476 248 I N 5.652 126.203 120.570 -0.031 0.000 2.329 248 I HA 0.185 4.383 4.170 0.047 0.000 0.295 248 I C 1.079 177.230 176.117 0.057 0.000 1.109 248 I CA 0.815 62.031 61.300 -0.140 0.000 1.297 248 I CB 0.901 38.753 38.000 -0.248 0.000 1.433 248 I HN 0.986 nan 8.210 nan 0.000 0.509 249 T N 7.304 121.957 114.554 0.166 0.000 2.870 249 T HA 0.400 4.778 4.350 0.047 0.000 0.300 249 T C -0.255 174.570 174.700 0.208 0.000 0.989 249 T CA -0.219 61.980 62.100 0.164 0.000 1.139 249 T CB -0.082 68.869 68.868 0.139 0.000 0.920 249 T HN 0.250 nan 8.240 nan 0.000 0.537 250 I N 4.158 124.801 120.570 0.123 0.000 2.656 250 I HA 0.528 4.726 4.170 0.047 0.000 0.292 250 I C 0.704 176.843 176.117 0.037 0.000 1.144 250 I CA -0.633 60.719 61.300 0.086 0.000 1.038 250 I CB 1.398 39.432 38.000 0.056 0.000 1.244 250 I HN 0.896 nan 8.210 nan 0.000 0.420 251 G N 4.923 113.727 108.800 0.008 0.000 2.573 251 G HA2 0.026 4.014 3.960 0.047 0.000 0.178 251 G HA3 0.026 4.014 3.960 0.047 0.000 0.178 251 G C 0.006 174.884 174.900 -0.037 0.000 1.706 251 G CA -0.333 44.775 45.100 0.013 0.000 0.760 251 G HN 0.603 nan 8.290 nan 0.000 0.778 252 N N 1.304 119.967 118.700 -0.062 0.000 3.117 252 N HA 0.355 5.124 4.740 0.047 0.000 0.323 252 N C 0.176 175.410 175.510 -0.460 0.000 1.245 252 N CA 0.455 53.375 53.050 -0.217 0.000 1.191 252 N CB 0.853 39.316 38.487 -0.039 0.000 1.451 252 N HN 0.315 nan 8.380 nan 0.000 0.555 253 E N -0.387 119.463 120.200 -0.584 0.000 2.714 253 E HA 0.093 4.472 4.350 0.047 0.000 0.240 253 E C 1.234 177.577 176.600 -0.429 0.000 1.102 253 E CA -0.163 55.990 56.400 -0.411 0.000 1.758 253 E CB -0.260 29.316 29.700 -0.208 0.000 2.849 253 E HN 0.243 nan 8.360 nan 0.000 1.071 254 R N 0.482 120.802 120.500 -0.301 0.000 2.226 254 R HA -0.161 4.207 4.340 0.047 0.000 0.246 254 R C 1.075 177.401 176.300 0.044 0.000 1.161 254 R CA 2.048 58.099 56.100 -0.081 0.000 0.997 254 R CB -0.185 30.135 30.300 0.034 0.000 0.870 254 R HN 0.294 nan 8.270 nan 0.000 0.465 255 F N -3.443 116.546 119.950 0.066 0.000 2.706 255 F HA 0.412 4.967 4.527 0.046 0.000 0.313 255 F C 1.491 177.412 175.800 0.201 0.000 1.096 255 F CA -0.822 57.260 58.000 0.136 0.000 1.219 255 F CB 0.035 39.140 39.000 0.174 0.000 1.051 255 F HN -0.248 nan 8.300 nan 0.000 0.568 256 R N 0.925 121.413 120.500 -0.021 0.000 2.075 256 R HA -0.059 4.309 4.340 0.047 0.000 0.226 256 R C 2.256 178.665 176.300 0.183 0.000 1.114 256 R CA 1.602 57.801 56.100 0.165 0.000 0.972 256 R CB -0.863 29.482 30.300 0.074 0.000 0.869 256 R HN 0.602 nan 8.270 nan 0.000 0.437 257 C N 0.023 119.371 119.300 0.080 0.000 2.440 257 C HA 0.104 4.592 4.460 0.047 0.000 0.278 257 C C -0.598 174.390 174.990 -0.003 0.000 1.295 257 C CA 0.129 59.238 59.018 0.152 0.000 1.738 257 C CB -1.337 26.420 27.740 0.029 0.000 1.987 257 C HN 0.185 nan 8.230 nan 0.000 0.492 258 P HA -0.039 nan 4.420 nan 0.000 0.222 258 P C 1.584 178.868 177.300 -0.027 0.000 1.153 258 P CA 1.628 64.531 63.100 -0.329 0.000 0.798 258 P CB -0.152 31.196 31.700 -0.586 0.000 0.796 259 E N -0.264 119.930 120.200 -0.009 0.000 2.077 259 E HA -0.155 4.223 4.350 0.047 0.000 0.193 259 E C 1.616 178.215 176.600 -0.002 0.000 0.989 259 E CA 1.865 58.236 56.400 -0.048 0.000 0.800 259 E CB -1.400 28.149 29.700 -0.251 0.000 0.746 259 E HN 0.102 nan 8.360 nan 0.000 0.452 260 T N 1.242 115.781 114.554 -0.025 0.000 2.668 260 T HA -0.285 4.093 4.350 0.047 0.000 0.265 260 T C 1.698 176.401 174.700 0.006 0.000 1.041 260 T CA 1.699 63.772 62.100 -0.044 0.000 1.160 260 T CB -0.617 68.205 68.868 -0.078 0.000 0.857 260 T HN 0.145 nan 8.240 nan 0.000 0.455 261 L N 0.086 121.345 121.223 0.059 0.000 2.042 261 L HA 0.102 4.470 4.340 0.047 0.000 0.210 261 L C 1.333 178.175 176.870 -0.045 0.000 1.076 261 L CA 1.476 56.325 54.840 0.016 0.000 0.749 261 L CB -0.742 41.354 42.059 0.061 0.000 0.893 261 L HN 0.263 nan 8.230 nan 0.000 0.432 262 F N 0.997 120.964 119.950 0.028 0.000 2.778 262 F HA 0.220 4.779 4.527 0.052 0.000 0.295 262 F C 0.148 176.015 175.800 0.111 0.000 1.262 262 F CA 0.010 58.076 58.000 0.110 0.000 1.429 262 F CB -0.586 38.420 39.000 0.011 0.000 1.072 262 F HN 0.185 nan 8.300 nan 0.000 0.514 263 Q N -1.107 118.760 119.800 0.111 0.000 1.949 263 Q HA -0.061 4.307 4.340 0.047 0.000 0.258 263 Q C -2.694 173.300 176.000 -0.010 0.000 0.594 263 Q CA -0.609 55.214 55.803 0.033 0.000 0.426 263 Q CB -0.780 27.991 28.738 0.055 0.000 0.420 263 Q HN 0.082 nan 8.270 nan 0.000 0.327 264 P HA 0.352 nan 4.420 nan 0.000 0.282 264 P C -0.715 176.566 177.300 -0.031 0.000 1.286 264 P CA -0.349 62.713 63.100 -0.064 0.000 0.777 264 P CB 0.675 32.327 31.700 -0.080 0.000 1.184 265 S N -0.750 114.940 115.700 -0.017 0.000 2.592 265 S HA 0.646 5.144 4.470 0.047 0.000 0.275 265 S C -1.639 173.041 174.600 0.134 0.000 1.169 265 S CA -0.222 58.004 58.200 0.042 0.000 0.958 265 S CB 0.372 63.585 63.200 0.021 0.000 1.095 265 S HN 0.373 nan 8.310 nan 0.000 0.471 266 F N 2.280 122.199 119.950 -0.053 0.000 2.703 266 F HA 0.514 5.068 4.527 0.045 0.000 0.308 266 F C -1.227 174.554 175.800 -0.032 0.000 1.126 266 F CA -0.844 57.129 58.000 -0.044 0.000 0.959 266 F CB 0.889 39.856 39.000 -0.055 0.000 1.297 266 F HN 0.575 nan 8.300 nan 0.000 0.441 267 I N 5.176 125.369 120.570 -0.629 0.000 2.691 267 I HA 0.303 4.501 4.170 0.047 0.000 0.288 267 I C 1.045 177.061 176.117 -0.167 0.000 1.143 267 I CA 1.777 62.843 61.300 -0.389 0.000 1.364 267 I CB -0.364 37.369 38.000 -0.445 0.000 1.435 267 I HN 0.992 nan 8.210 nan 0.000 0.551 268 G N 6.282 115.061 108.800 -0.035 0.000 2.184 268 G HA2 -0.298 3.690 3.960 0.047 0.000 0.264 268 G HA3 -0.298 3.690 3.960 0.047 0.000 0.264 268 G C 0.140 175.088 174.900 0.080 0.000 0.975 268 G CA 0.559 45.669 45.100 0.017 0.000 0.642 268 G HN 0.828 nan 8.290 nan 0.000 0.536 269 M N -3.098 116.608 119.600 0.177 0.000 2.296 269 M HA 0.797 5.305 4.480 0.047 0.000 0.268 269 M C -0.888 175.495 176.300 0.138 0.000 1.048 269 M CA -0.832 54.558 55.300 0.151 0.000 0.966 269 M CB 1.375 34.061 32.600 0.143 0.000 1.912 269 M HN 0.070 nan 8.290 nan 0.000 0.484 270 E N 1.440 121.659 120.200 0.032 0.000 1.765 270 E HA 0.694 5.072 4.350 0.047 0.000 0.116 270 E C -1.315 175.257 176.600 -0.045 0.000 1.968 270 E CA -0.749 55.640 56.400 -0.018 0.000 1.163 270 E CB 1.618 31.324 29.700 0.010 0.000 1.631 270 E HN 0.908 nan 8.360 nan 0.000 0.735 271 S N -0.275 115.394 115.700 -0.052 0.000 2.558 271 S HA 0.705 5.203 4.470 0.047 0.000 0.277 271 S C -1.329 173.230 174.600 -0.068 0.000 1.143 271 S CA -0.752 57.410 58.200 -0.063 0.000 0.865 271 S CB 1.402 64.554 63.200 -0.079 0.000 1.102 271 S HN 0.690 nan 8.310 nan 0.000 0.454 272 A N 1.031 123.806 122.820 -0.074 0.000 2.328 272 A HA 0.749 5.098 4.320 0.047 0.000 0.284 272 A C 0.625 178.132 177.584 -0.129 0.000 1.160 272 A CA -0.206 51.776 52.037 -0.093 0.000 0.818 272 A CB -0.015 18.933 19.000 -0.087 0.000 1.087 272 A HN 1.641 nan 8.150 nan 0.000 0.504 273 G N 2.144 110.848 108.800 -0.161 0.000 2.873 273 G HA2 0.495 4.483 3.960 0.047 0.000 0.340 273 G HA3 0.495 4.483 3.960 0.047 0.000 0.340 273 G C 0.511 175.280 174.900 -0.218 0.000 1.171 273 G CA -0.158 44.848 45.100 -0.157 0.000 1.113 273 G HN 0.779 nan 8.290 nan 0.000 0.471 274 I N 0.867 121.299 120.570 -0.229 0.000 4.556 274 I HA -0.338 3.860 4.170 0.047 0.000 0.051 274 I C 1.961 178.020 176.117 -0.098 0.000 0.616 274 I CA 2.539 63.689 61.300 -0.250 0.000 0.936 274 I CB -1.580 36.033 38.000 -0.645 0.000 0.846 274 I HN 0.719 nan 8.210 nan 0.000 0.161 275 H N 1.525 120.532 119.070 -0.105 0.000 2.368 275 H HA 0.193 4.779 4.556 0.051 0.000 0.311 275 H C 1.721 177.097 175.328 0.080 0.000 1.042 275 H CA 1.149 57.215 56.048 0.030 0.000 1.377 275 H CB -0.540 29.306 29.762 0.140 0.000 1.473 275 H HN 0.450 nan 8.280 nan 0.000 0.593 276 E N 1.502 121.587 120.200 -0.192 0.000 2.085 276 E HA -0.112 4.267 4.350 0.047 0.000 0.194 276 E C 2.161 178.755 176.600 -0.011 0.000 0.994 276 E CA 1.683 58.006 56.400 -0.129 0.000 0.801 276 E CB -0.999 28.549 29.700 -0.254 0.000 0.743 276 E HN 0.340 nan 8.360 nan 0.000 0.453 277 T N 0.365 114.863 114.554 -0.094 0.000 2.699 277 T HA -0.191 4.187 4.350 0.047 0.000 0.268 277 T C 1.822 176.524 174.700 0.004 0.000 1.036 277 T CA 2.084 64.157 62.100 -0.046 0.000 1.147 277 T CB -0.649 68.160 68.868 -0.098 0.000 0.862 277 T HN 0.326 nan 8.240 nan 0.000 0.446 278 T N 0.462 115.033 114.554 0.029 0.000 2.652 278 T HA -0.147 4.231 4.350 0.047 0.000 0.267 278 T C 1.542 176.278 174.700 0.060 0.000 1.039 278 T CA 1.544 63.661 62.100 0.029 0.000 1.153 278 T CB -0.619 68.280 68.868 0.052 0.000 0.863 278 T HN 0.505 nan 8.240 nan 0.000 0.428 279 Y N 1.899 122.220 120.300 0.034 0.000 2.241 279 Y HA -0.199 4.378 4.550 0.044 0.000 0.286 279 Y C 2.105 178.021 175.900 0.027 0.000 1.166 279 Y CA 1.560 59.715 58.100 0.092 0.000 1.203 279 Y CB -0.370 38.178 38.460 0.147 0.000 0.977 279 Y HN 0.324 nan 8.280 nan 0.000 0.529 280 N N -1.648 117.162 118.700 0.183 0.000 2.376 280 N HA -0.120 4.648 4.740 0.047 0.000 0.177 280 N C 1.921 177.440 175.510 0.016 0.000 1.024 280 N CA 0.641 53.748 53.050 0.096 0.000 0.893 280 N CB -0.097 38.431 38.487 0.067 0.000 0.980 280 N HN 0.169 nan 8.380 nan 0.000 0.439 281 S N 1.146 116.837 115.700 -0.016 0.000 2.345 281 S HA -0.015 4.483 4.470 0.047 0.000 0.220 281 S C 1.887 176.434 174.600 -0.089 0.000 1.031 281 S CA 0.712 58.879 58.200 -0.054 0.000 0.996 281 S CB -0.205 62.954 63.200 -0.068 0.000 0.882 281 S HN 0.178 nan 8.310 nan 0.000 0.445 282 I N 0.964 121.451 120.570 -0.138 0.000 2.118 282 I HA -0.200 3.998 4.170 0.047 0.000 0.241 282 I C 2.168 178.202 176.117 -0.138 0.000 1.070 282 I CA 1.404 62.584 61.300 -0.200 0.000 1.327 282 I CB -0.300 37.474 38.000 -0.378 0.000 1.034 282 I HN 0.352 nan 8.210 nan 0.000 0.405 283 M N 0.449 119.975 119.600 -0.124 0.000 2.788 283 M HA -0.112 4.397 4.480 0.047 0.000 0.224 283 M C 1.167 177.455 176.300 -0.021 0.000 1.078 283 M CA 1.410 56.662 55.300 -0.080 0.000 1.046 283 M CB -0.702 31.856 32.600 -0.069 0.000 1.690 283 M HN -0.041 nan 8.290 nan 0.000 0.532 284 K N -2.443 117.950 120.400 -0.011 0.000 2.450 284 K HA 0.240 4.588 4.320 0.047 0.000 0.206 284 K C 0.139 176.794 176.600 0.090 0.000 1.148 284 K CA -0.010 56.302 56.287 0.042 0.000 1.014 284 K CB 0.547 33.086 32.500 0.066 0.000 0.966 284 K HN 0.226 nan 8.250 nan 0.000 0.566 285 C N 1.729 121.042 119.300 0.022 0.000 2.563 285 C HA 0.140 4.628 4.460 0.047 0.000 0.358 285 C C 0.713 175.720 174.990 0.028 0.000 1.336 285 C CA -0.939 58.102 59.018 0.038 0.000 2.454 285 C CB 0.485 28.187 27.740 -0.064 0.000 2.448 285 C HN 0.531 nan 8.230 nan 0.000 0.670 286 D N -0.015 120.407 120.400 0.037 0.000 2.406 286 D HA 0.014 4.682 4.640 0.047 0.000 0.234 286 D C 0.859 177.129 176.300 -0.050 0.000 1.196 286 D CA 0.047 54.044 54.000 -0.004 0.000 0.881 286 D CB 0.437 41.235 40.800 -0.003 0.000 1.205 286 D HN 0.351 nan 8.370 nan 0.000 0.453 287 I N -0.870 119.672 120.570 -0.047 0.000 3.419 287 I HA 0.136 4.335 4.170 0.047 0.000 0.286 287 I C 1.086 177.163 176.117 -0.066 0.000 1.268 287 I CA 0.469 61.739 61.300 -0.049 0.000 1.414 287 I CB -0.436 37.546 38.000 -0.030 0.000 1.074 287 I HN 0.263 nan 8.210 nan 0.000 0.457 288 D N 1.880 122.218 120.400 -0.102 0.000 2.277 288 D HA 0.083 4.752 4.640 0.047 0.000 0.208 288 D C 1.939 178.126 176.300 -0.187 0.000 0.962 288 D CA 1.370 55.293 54.000 -0.129 0.000 0.865 288 D CB 0.327 41.033 40.800 -0.156 0.000 0.939 288 D HN 0.642 nan 8.370 nan 0.000 0.510 289 I N -2.338 118.090 120.570 -0.238 0.000 3.941 289 I HA 0.263 4.461 4.170 0.047 0.000 0.335 289 I C 1.128 177.166 176.117 -0.132 0.000 1.402 289 I CA -0.229 60.876 61.300 -0.325 0.000 1.112 289 I CB 0.294 37.965 38.000 -0.547 0.000 1.043 289 I HN -0.285 nan 8.210 nan 0.000 0.395 290 R N 1.688 122.144 120.500 -0.073 0.000 2.404 290 R HA 0.181 4.549 4.340 0.047 0.000 0.237 290 R C 1.643 177.976 176.300 0.055 0.000 0.907 290 R CA 0.162 56.230 56.100 -0.054 0.000 1.063 290 R CB 0.045 30.288 30.300 -0.095 0.000 1.134 290 R HN 0.426 nan 8.270 nan 0.000 0.529 291 K N 1.556 122.010 120.400 0.090 0.000 2.032 291 K HA -0.157 4.191 4.320 0.047 0.000 0.209 291 K C 0.638 177.301 176.600 0.104 0.000 1.048 291 K CA 2.208 58.570 56.287 0.125 0.000 0.927 291 K CB -0.320 32.227 32.500 0.078 0.000 0.712 291 K HN 0.065 nan 8.250 nan 0.000 0.441 292 D N 0.508 120.954 120.400 0.076 0.000 2.310 292 D HA -0.088 4.580 4.640 0.047 0.000 0.212 292 D C 1.450 177.782 176.300 0.054 0.000 0.965 292 D CA 0.610 54.663 54.000 0.088 0.000 0.879 292 D CB 0.045 40.940 40.800 0.158 0.000 0.921 292 D HN 0.041 nan 8.370 nan 0.000 0.510 293 L N -0.615 120.607 121.223 -0.001 0.000 2.084 293 L HA -0.015 4.354 4.340 0.047 0.000 0.202 293 L C 1.809 178.624 176.870 -0.092 0.000 1.074 293 L CA 1.329 56.116 54.840 -0.089 0.000 0.757 293 L CB -1.012 40.923 42.059 -0.206 0.000 0.918 293 L HN 0.040 nan 8.230 nan 0.000 0.444 294 Y N -0.062 120.246 120.300 0.013 0.000 2.181 294 Y HA -0.174 4.406 4.550 0.050 0.000 0.288 294 Y C 2.489 178.407 175.900 0.030 0.000 1.146 294 Y CA 1.278 59.393 58.100 0.024 0.000 1.164 294 Y CB -0.849 37.624 38.460 0.022 0.000 0.982 294 Y HN 0.154 nan 8.280 nan 0.000 0.515 295 A N -0.340 122.591 122.820 0.185 0.000 2.014 295 A HA -0.080 4.268 4.320 0.047 0.000 0.218 295 A C 0.710 178.342 177.584 0.079 0.000 1.163 295 A CA 1.094 53.199 52.037 0.113 0.000 0.652 295 A CB -0.354 18.698 19.000 0.087 0.000 0.808 295 A HN 0.343 nan 8.150 nan 0.000 0.449 296 N N 0.917 119.655 118.700 0.064 0.000 2.976 296 N HA 0.147 4.915 4.740 0.047 0.000 0.255 296 N C -1.352 174.171 175.510 0.022 0.000 1.312 296 N CA -0.061 53.013 53.050 0.039 0.000 0.897 296 N CB 0.305 38.812 38.487 0.032 0.000 1.184 296 N HN 0.568 nan 8.380 nan 0.000 0.497 297 N N 1.085 119.804 118.700 0.032 0.000 2.524 297 N HA 0.291 5.059 4.740 0.047 0.000 0.261 297 N C -1.296 174.231 175.510 0.028 0.000 0.998 297 N CA -0.418 52.644 53.050 0.021 0.000 0.915 297 N CB 1.255 39.767 38.487 0.043 0.000 1.187 297 N HN -0.132 nan 8.380 nan 0.000 0.507 298 V N 3.967 123.891 119.914 0.017 0.000 2.532 298 V HA 0.471 4.620 4.120 0.047 0.000 0.295 298 V C 0.267 176.373 176.094 0.021 0.000 1.041 298 V CA -0.506 61.806 62.300 0.019 0.000 0.926 298 V CB 1.700 33.531 31.823 0.013 0.000 0.992 298 V HN 0.684 nan 8.190 nan 0.000 0.457 299 M N 3.666 123.281 119.600 0.025 0.000 2.508 299 M HA 0.665 5.173 4.480 0.047 0.000 0.327 299 M C -0.349 175.960 176.300 0.015 0.000 1.160 299 M CA -0.255 55.058 55.300 0.022 0.000 0.980 299 M CB 2.196 34.816 32.600 0.032 0.000 1.693 299 M HN 0.827 nan 8.290 nan 0.000 0.452 300 S N 0.734 116.439 115.700 0.009 0.000 2.556 300 S HA 0.990 5.488 4.470 0.047 0.000 0.271 300 S C -0.528 174.066 174.600 -0.011 0.000 1.135 300 S CA -0.247 57.955 58.200 0.004 0.000 0.858 300 S CB 2.177 65.389 63.200 0.019 0.000 1.114 300 S HN 1.343 nan 8.310 nan 0.000 0.468 301 G N 0.024 108.805 108.800 -0.032 0.000 2.539 301 G HA2 0.412 4.400 3.960 0.047 0.000 0.686 301 G HA3 0.412 4.400 3.960 0.047 0.000 0.686 301 G C 0.607 175.442 174.900 -0.109 0.000 1.258 301 G CA -0.071 44.995 45.100 -0.056 0.000 0.846 301 G HN 1.669 nan 8.290 nan 0.000 0.647 302 G N -0.669 108.052 108.800 -0.132 0.000 2.514 302 G HA2 -0.061 3.927 3.960 0.047 0.000 0.217 302 G HA3 -0.061 3.927 3.960 0.047 0.000 0.217 302 G C 1.746 176.495 174.900 -0.252 0.000 1.198 302 G CA 2.415 47.404 45.100 -0.185 0.000 0.780 302 G HN 1.392 nan 8.290 nan 0.000 0.565 303 T N 0.712 115.139 114.554 -0.210 0.000 3.118 303 T HA 0.007 4.386 4.350 0.047 0.000 0.260 303 T C 2.544 177.138 174.700 -0.176 0.000 1.139 303 T CA 1.598 63.538 62.100 -0.266 0.000 1.085 303 T CB -0.322 68.510 68.868 -0.060 0.000 0.934 303 T HN 0.572 nan 8.240 nan 0.000 0.518 304 T N -0.425 114.067 114.554 -0.103 0.000 3.118 304 T HA 0.125 4.504 4.350 0.047 0.000 0.260 304 T C 1.783 176.441 174.700 -0.069 0.000 1.139 304 T CA 0.333 62.418 62.100 -0.026 0.000 1.085 304 T CB -0.379 68.488 68.868 -0.001 0.000 0.934 304 T HN 0.310 nan 8.240 nan 0.000 0.518 305 M N 0.241 119.717 119.600 -0.207 0.000 2.632 305 M HA 0.122 4.630 4.480 0.047 0.000 0.256 305 M C -0.308 175.907 176.300 -0.142 0.000 1.080 305 M CA 0.301 55.492 55.300 -0.181 0.000 1.084 305 M CB -0.536 31.945 32.600 -0.198 0.000 1.439 305 M HN 0.231 nan 8.290 nan 0.000 0.509 306 Y N 1.309 121.609 120.300 0.001 0.000 2.811 306 Y HA -0.012 4.566 4.550 0.046 0.000 0.334 306 Y C -1.869 173.988 175.900 -0.072 0.000 1.247 306 Y CA -1.842 56.253 58.100 -0.009 0.000 1.526 306 Y CB -0.895 37.584 38.460 0.032 0.000 1.284 306 Y HN 0.005 nan 8.280 nan 0.000 0.586 307 P HA 0.126 nan 4.420 nan 0.000 0.264 307 P C 0.681 177.724 177.300 -0.429 0.000 1.236 307 P CA 1.486 64.428 63.100 -0.263 0.000 0.811 307 P CB 0.264 31.705 31.700 -0.431 0.000 0.840 308 G N 3.415 112.063 108.800 -0.254 0.000 2.336 308 G HA2 -0.237 3.751 3.960 0.047 0.000 0.194 308 G HA3 -0.237 3.751 3.960 0.047 0.000 0.194 308 G C 0.886 175.729 174.900 -0.096 0.000 0.999 308 G CA 0.058 45.036 45.100 -0.202 0.000 0.669 308 G HN 0.519 nan 8.290 nan 0.000 0.482 309 I N 1.399 121.965 120.570 -0.006 0.000 2.361 309 I HA 0.098 4.296 4.170 0.047 0.000 0.251 309 I C 2.802 178.975 176.117 0.094 0.000 1.133 309 I CA 2.182 63.540 61.300 0.098 0.000 1.413 309 I CB -0.036 38.104 38.000 0.233 0.000 1.073 309 I HN 0.352 nan 8.210 nan 0.000 0.424 310 A N 0.429 123.276 122.820 0.046 0.000 1.872 310 A HA -0.189 4.159 4.320 0.047 0.000 0.214 310 A C 1.888 179.485 177.584 0.021 0.000 1.187 310 A CA 1.743 53.808 52.037 0.046 0.000 0.614 310 A CB -0.625 18.390 19.000 0.026 0.000 0.826 310 A HN 0.446 nan 8.150 nan 0.000 0.442 311 D N -0.297 120.093 120.400 -0.016 0.000 2.123 311 D HA -0.180 4.488 4.640 0.047 0.000 0.196 311 D C 2.024 178.289 176.300 -0.057 0.000 0.992 311 D CA 1.629 55.609 54.000 -0.033 0.000 0.833 311 D CB -0.371 40.399 40.800 -0.051 0.000 0.954 311 D HN 0.366 nan 8.370 nan 0.000 0.455 312 R N 0.306 120.741 120.500 -0.108 0.000 2.070 312 R HA -0.041 4.327 4.340 0.047 0.000 0.233 312 R C 2.194 178.419 176.300 -0.124 0.000 1.137 312 R CA 1.065 57.026 56.100 -0.232 0.000 0.945 312 R CB -0.533 29.469 30.300 -0.496 0.000 0.845 312 R HN 0.013 nan 8.270 nan 0.000 0.430 313 M N 0.564 120.207 119.600 0.072 0.000 2.195 313 M HA -0.180 4.329 4.480 0.047 0.000 0.260 313 M C 2.077 178.444 176.300 0.112 0.000 1.066 313 M CA 1.685 57.107 55.300 0.203 0.000 1.089 313 M CB -0.880 31.865 32.600 0.242 0.000 1.377 313 M HN 0.244 nan 8.290 nan 0.000 0.411 314 Q N 1.360 121.195 119.800 0.058 0.000 2.050 314 Q HA -0.181 4.188 4.340 0.047 0.000 0.202 314 Q C 1.849 177.866 176.000 0.028 0.000 0.980 314 Q CA 2.411 58.241 55.803 0.045 0.000 0.840 314 Q CB -0.264 28.489 28.738 0.025 0.000 0.898 314 Q HN 0.655 nan 8.270 nan 0.000 0.424 315 K N -0.934 119.464 120.400 -0.004 0.000 2.062 315 K HA -0.087 4.262 4.320 0.047 0.000 0.205 315 K C 1.997 178.595 176.600 -0.004 0.000 1.051 315 K CA 1.415 57.694 56.287 -0.014 0.000 0.941 315 K CB -0.267 32.209 32.500 -0.040 0.000 0.719 315 K HN 0.027 nan 8.250 nan 0.000 0.440 316 E N 1.344 121.537 120.200 -0.011 0.000 2.047 316 E HA -0.104 4.274 4.350 0.047 0.000 0.191 316 E C 1.984 178.640 176.600 0.094 0.000 0.987 316 E CA 1.628 58.023 56.400 -0.007 0.000 0.799 316 E CB -0.176 29.451 29.700 -0.121 0.000 0.752 316 E HN 0.602 nan 8.360 nan 0.000 0.449 317 I N -2.214 118.447 120.570 0.152 0.000 2.439 317 I HA -0.120 4.079 4.170 0.047 0.000 0.251 317 I C 1.916 178.115 176.117 0.137 0.000 1.139 317 I CA 1.146 62.574 61.300 0.212 0.000 1.438 317 I CB -0.635 37.546 38.000 0.302 0.000 1.085 317 I HN -0.105 nan 8.210 nan 0.000 0.427 318 T N 1.918 116.519 114.554 0.077 0.000 2.622 318 T HA -0.184 4.195 4.350 0.047 0.000 0.266 318 T C 2.199 176.905 174.700 0.011 0.000 1.047 318 T CA 2.156 64.270 62.100 0.023 0.000 1.159 318 T CB -0.519 68.358 68.868 0.015 0.000 0.863 318 T HN 0.589 nan 8.240 nan 0.000 0.422 319 A N 0.920 123.748 122.820 0.013 0.000 1.986 319 A HA -0.082 4.266 4.320 0.047 0.000 0.220 319 A C 2.288 179.865 177.584 -0.013 0.000 1.171 319 A CA 1.426 53.463 52.037 -0.000 0.000 0.640 319 A CB -0.874 18.126 19.000 -0.001 0.000 0.811 319 A HN 0.510 nan 8.150 nan 0.000 0.451 320 L N -0.934 120.279 121.223 -0.017 0.000 2.049 320 L HA 0.062 4.431 4.340 0.047 0.000 0.203 320 L C 1.714 178.598 176.870 0.023 0.000 1.074 320 L CA 0.512 55.290 54.840 -0.104 0.000 0.749 320 L CB -0.632 41.291 42.059 -0.227 0.000 0.907 320 L HN 0.363 nan 8.230 nan 0.000 0.439 321 A N 0.142 123.020 122.820 0.097 0.000 2.401 321 A HA 0.373 4.721 4.320 0.047 0.000 0.259 321 A C -2.163 175.411 177.584 -0.016 0.000 1.103 321 A CA -1.155 50.934 52.037 0.087 0.000 0.789 321 A CB -0.498 18.315 19.000 -0.312 0.000 1.035 321 A HN 0.019 nan 8.150 nan 0.000 0.491 322 P HA -0.004 nan 4.420 nan 0.000 0.258 322 P C 0.752 178.018 177.300 -0.058 0.000 1.187 322 P CA 0.464 63.552 63.100 -0.020 0.000 0.767 322 P CB 0.641 32.336 31.700 -0.009 0.000 0.770 323 S N 2.192 117.871 115.700 -0.035 0.000 2.626 323 S HA -0.102 4.396 4.470 0.047 0.000 0.245 323 S C 1.309 175.889 174.600 -0.034 0.000 0.973 323 S CA 1.522 59.700 58.200 -0.037 0.000 0.959 323 S CB -0.737 62.451 63.200 -0.020 0.000 0.762 323 S HN 0.529 nan 8.310 nan 0.000 0.539 324 T N -0.066 114.467 114.554 -0.035 0.000 2.978 324 T HA 0.209 4.587 4.350 0.047 0.000 0.262 324 T C 0.844 175.526 174.700 -0.030 0.000 1.063 324 T CA 0.123 62.208 62.100 -0.024 0.000 1.140 324 T CB -0.127 68.732 68.868 -0.015 0.000 0.886 324 T HN 0.234 nan 8.240 nan 0.000 0.470 325 M N 2.722 122.286 119.600 -0.061 0.000 2.303 325 M HA 0.208 4.717 4.480 0.047 0.000 0.350 325 M C 0.433 176.708 176.300 -0.043 0.000 1.518 325 M CA -0.172 55.090 55.300 -0.063 0.000 1.070 325 M CB 0.018 32.518 32.600 -0.167 0.000 1.910 325 M HN 0.028 nan 8.290 nan 0.000 0.458 326 K N 4.518 124.923 120.400 0.008 0.000 2.412 326 K HA 0.355 4.703 4.320 0.047 0.000 0.281 326 K C -0.749 175.888 176.600 0.062 0.000 1.027 326 K CA 0.094 56.398 56.287 0.027 0.000 0.989 326 K CB 0.299 32.821 32.500 0.036 0.000 0.935 326 K HN 0.647 nan 8.250 nan 0.000 0.475 327 I N 3.640 124.244 120.570 0.057 0.000 2.509 327 I HA 0.324 4.522 4.170 0.047 0.000 0.293 327 I C -0.150 176.014 176.117 0.079 0.000 1.020 327 I CA -0.585 60.774 61.300 0.099 0.000 1.088 327 I CB 1.787 39.834 38.000 0.079 0.000 1.267 327 I HN 0.381 nan 8.210 nan 0.000 0.430 328 K N 7.282 127.736 120.400 0.090 0.000 2.604 328 K HA 0.259 4.608 4.320 0.047 0.000 0.313 328 K C -1.514 175.126 176.600 0.065 0.000 1.206 328 K CA -0.562 55.765 56.287 0.066 0.000 1.059 328 K CB 1.075 33.605 32.500 0.050 0.000 1.363 328 K HN 0.398 nan 8.250 nan 0.000 0.494 329 I N 5.254 125.864 120.570 0.066 0.000 2.618 329 I HA 0.101 4.299 4.170 0.047 0.000 0.284 329 I C 0.683 176.827 176.117 0.045 0.000 1.146 329 I CA -0.002 61.335 61.300 0.063 0.000 1.425 329 I CB 0.295 38.339 38.000 0.072 0.000 1.383 329 I HN 0.503 nan 8.210 nan 0.000 0.562 330 I N 5.983 126.577 120.570 0.039 0.000 2.361 330 I HA 0.301 4.500 4.170 0.047 0.000 0.282 330 I C 0.376 176.509 176.117 0.026 0.000 1.075 330 I CA -0.266 61.050 61.300 0.028 0.000 1.205 330 I CB 0.819 38.832 38.000 0.021 0.000 1.406 330 I HN 0.633 nan 8.210 nan 0.000 0.481 331 A N 7.606 130.442 122.820 0.026 0.000 3.056 331 A HA 0.631 4.980 4.320 0.047 0.000 0.328 331 A C -2.386 175.208 177.584 0.017 0.000 1.233 331 A CA -1.352 50.699 52.037 0.024 0.000 0.965 331 A CB -0.487 18.531 19.000 0.029 0.000 1.123 331 A HN 0.329 nan 8.150 nan 0.000 0.502 332 P HA 0.131 nan 4.420 nan 0.000 0.271 332 P C -1.592 175.720 177.300 0.020 0.000 1.233 332 P CA -1.072 62.040 63.100 0.019 0.000 0.789 332 P CB 0.468 32.181 31.700 0.022 0.000 0.951 333 P HA -0.201 nan 4.420 nan 0.000 0.216 333 P C 0.499 177.820 177.300 0.036 0.000 1.153 333 P CA 1.779 64.895 63.100 0.026 0.000 0.858 333 P CB -0.087 31.632 31.700 0.031 0.000 0.789 334 E N 0.324 120.559 120.200 0.059 0.000 2.403 334 E HA -0.049 4.329 4.350 0.047 0.000 0.187 334 E C 1.342 177.983 176.600 0.067 0.000 1.073 334 E CA -0.056 56.403 56.400 0.100 0.000 0.888 334 E CB -1.243 28.557 29.700 0.167 0.000 1.035 334 E HN 0.435 nan 8.360 nan 0.000 0.471 335 R N 2.020 122.530 120.500 0.017 0.000 2.389 335 R HA -0.031 4.337 4.340 0.047 0.000 0.210 335 R C 0.905 177.175 176.300 -0.050 0.000 1.157 335 R CA 0.718 56.818 56.100 -0.000 0.000 1.169 335 R CB -0.436 29.862 30.300 -0.003 0.000 1.004 335 R HN 0.284 nan 8.270 nan 0.000 0.482 336 K N -1.755 118.572 120.400 -0.122 0.000 2.374 336 K HA 0.068 4.416 4.320 0.047 0.000 0.202 336 K C 0.061 176.533 176.600 -0.214 0.000 1.040 336 K CA -0.262 55.893 56.287 -0.219 0.000 1.085 336 K CB 0.351 32.634 32.500 -0.362 0.000 0.873 336 K HN 0.102 nan 8.250 nan 0.000 0.539 337 Y N 1.307 121.636 120.300 0.048 0.000 2.432 337 Y HA 0.134 4.712 4.550 0.047 0.000 0.252 337 Y C 2.189 178.179 175.900 0.149 0.000 1.097 337 Y CA -0.372 57.786 58.100 0.096 0.000 1.250 337 Y CB 0.852 39.366 38.460 0.092 0.000 1.245 337 Y HN 0.201 nan 8.280 nan 0.000 0.522 338 S N -0.724 115.124 115.700 0.247 0.000 2.370 338 S HA -0.186 4.312 4.470 0.047 0.000 0.226 338 S C 1.979 176.684 174.600 0.176 0.000 1.033 338 S CA 1.575 59.885 58.200 0.183 0.000 1.011 338 S CB -1.205 62.060 63.200 0.110 0.000 0.852 338 S HN 0.126 nan 8.310 nan 0.000 0.457 339 V N -0.039 119.975 119.914 0.167 0.000 2.439 339 V HA -0.220 3.928 4.120 0.047 0.000 0.253 339 V C 2.103 178.307 176.094 0.184 0.000 1.074 339 V CA 2.195 64.585 62.300 0.149 0.000 1.076 339 V CB -1.169 30.734 31.823 0.134 0.000 0.664 339 V HN 0.755 nan 8.190 nan 0.000 0.461 340 W N 0.073 121.433 121.300 0.100 0.000 2.525 340 W HA 0.102 4.790 4.660 0.046 0.000 0.288 340 W C 2.181 178.737 176.519 0.061 0.000 1.200 340 W CA 0.822 58.214 57.345 0.079 0.000 1.349 340 W CB -0.039 29.467 29.460 0.076 0.000 1.102 340 W HN 0.153 nan 8.180 nan 0.000 0.558 341 I N 0.600 121.285 120.570 0.192 0.000 2.252 341 I HA -0.172 4.027 4.170 0.047 0.000 0.245 341 I C 2.624 178.682 176.117 -0.099 0.000 1.102 341 I CA 1.547 62.874 61.300 0.045 0.000 1.385 341 I CB -1.337 36.769 38.000 0.176 0.000 1.064 341 I HN 0.146 nan 8.210 nan 0.000 0.414 342 G N 0.852 109.656 108.800 0.007 0.000 2.440 342 G HA2 -0.218 3.770 3.960 0.047 0.000 0.218 342 G HA3 -0.218 3.770 3.960 0.047 0.000 0.218 342 G C 1.711 176.582 174.900 -0.049 0.000 1.154 342 G CA 0.954 46.117 45.100 0.105 0.000 0.767 342 G HN 0.500 nan 8.290 nan 0.000 0.552 343 G N 0.455 109.135 108.800 -0.200 0.000 2.480 343 G HA2 -0.259 3.729 3.960 0.047 0.000 0.216 343 G HA3 -0.259 3.729 3.960 0.047 0.000 0.216 343 G C 2.086 176.703 174.900 -0.471 0.000 1.200 343 G CA 1.725 46.627 45.100 -0.331 0.000 0.782 343 G HN 0.503 nan 8.290 nan 0.000 0.554 344 S N 0.355 115.635 115.700 -0.700 0.000 2.359 344 S HA -0.143 4.355 4.470 0.047 0.000 0.223 344 S C 2.444 176.830 174.600 -0.356 0.000 1.039 344 S CA 1.580 59.395 58.200 -0.641 0.000 1.042 344 S CB -0.353 62.275 63.200 -0.952 0.000 0.915 344 S HN 0.359 nan 8.310 nan 0.000 0.439 345 I N 0.855 121.264 120.570 -0.268 0.000 2.394 345 I HA -0.126 4.072 4.170 0.047 0.000 0.251 345 I C 2.292 178.263 176.117 -0.243 0.000 1.136 345 I CA 0.685 61.888 61.300 -0.162 0.000 1.425 345 I CB -0.319 37.646 38.000 -0.059 0.000 1.079 345 I HN 0.315 nan 8.210 nan 0.000 0.425 346 L N 1.056 122.057 121.223 -0.370 0.000 2.141 346 L HA -0.106 4.262 4.340 0.047 0.000 0.209 346 L C 2.531 178.621 176.870 -1.299 0.000 1.094 346 L CA 1.896 56.287 54.840 -0.749 0.000 0.763 346 L CB -0.621 40.919 42.059 -0.866 0.000 0.908 346 L HN 0.175 nan 8.230 nan 0.000 0.437 347 A N -1.711 120.529 122.820 -0.967 0.000 1.873 347 A HA -0.053 4.295 4.320 0.047 0.000 0.215 347 A C 1.703 179.047 177.584 -0.401 0.000 1.186 347 A CA 1.303 52.838 52.037 -0.837 0.000 0.616 347 A CB -0.742 18.122 19.000 -0.227 0.000 0.823 347 A HN 0.401 nan 8.150 nan 0.000 0.442 348 S N 0.082 115.652 115.700 -0.217 0.000 4.139 348 S HA 0.472 4.970 4.470 0.047 0.000 0.215 348 S C -0.673 173.857 174.600 -0.116 0.000 1.390 348 S CA 0.001 58.148 58.200 -0.089 0.000 0.885 348 S CB -0.725 62.461 63.200 -0.023 0.000 1.560 348 S HN 0.398 nan 8.310 nan 0.000 0.449 349 L N 1.112 122.258 121.223 -0.129 0.000 2.455 349 L HA 0.456 4.825 4.340 0.047 0.000 0.264 349 L C 0.935 177.794 176.870 -0.017 0.000 0.968 349 L CA -0.040 54.747 54.840 -0.089 0.000 0.827 349 L CB 1.466 43.427 42.059 -0.164 0.000 1.317 349 L HN 0.248 nan 8.230 nan 0.000 0.407 350 S N 0.614 116.311 115.700 -0.004 0.000 2.380 350 S HA -0.193 4.305 4.470 0.047 0.000 0.229 350 S C 1.337 175.942 174.600 0.009 0.000 1.043 350 S CA 2.222 60.426 58.200 0.008 0.000 1.038 350 S CB -0.434 62.768 63.200 0.003 0.000 0.872 350 S HN 0.907 nan 8.310 nan 0.000 0.456 351 T N 1.010 115.569 114.554 0.009 0.000 3.007 351 T HA 0.042 4.420 4.350 0.047 0.000 0.270 351 T C 1.242 175.923 174.700 -0.032 0.000 1.107 351 T CA 0.678 62.775 62.100 -0.004 0.000 1.118 351 T CB -0.305 68.566 68.868 0.006 0.000 0.889 351 T HN 0.314 nan 8.240 nan 0.000 0.506 352 F N 1.680 121.483 119.950 -0.244 0.000 2.416 352 F HA 0.075 4.629 4.527 0.046 0.000 0.296 352 F C 2.437 178.013 175.800 -0.373 0.000 1.099 352 F CA 0.400 58.144 58.000 -0.428 0.000 1.427 352 F CB -0.269 38.354 39.000 -0.629 0.000 1.079 352 F HN 0.020 nan 8.300 nan 0.000 0.536 353 Q N 0.448 120.219 119.800 -0.048 0.000 2.248 353 Q HA -0.236 4.132 4.340 0.047 0.000 0.208 353 Q C 1.719 177.719 176.000 -0.001 0.000 0.984 353 Q CA 1.842 57.692 55.803 0.080 0.000 0.875 353 Q CB -0.431 28.370 28.738 0.106 0.000 0.910 353 Q HN 0.340 nan 8.270 nan 0.000 0.433 354 Q N -1.078 118.665 119.800 -0.095 0.000 2.187 354 Q HA 0.038 4.406 4.340 0.047 0.000 0.199 354 Q C 1.496 177.376 176.000 -0.200 0.000 0.957 354 Q CA 0.918 56.657 55.803 -0.107 0.000 0.857 354 Q CB -0.034 28.648 28.738 -0.094 0.000 0.929 354 Q HN 0.445 nan 8.270 nan 0.000 0.453 355 M N -1.308 118.019 119.600 -0.456 0.000 2.495 355 M HA 0.087 4.595 4.480 0.047 0.000 0.237 355 M C -0.034 175.789 176.300 -0.796 0.000 1.131 355 M CA -0.165 54.719 55.300 -0.694 0.000 1.032 355 M CB -0.361 31.629 32.600 -1.017 0.000 1.513 355 M HN 0.128 nan 8.290 nan 0.000 0.488 356 W N 1.133 122.062 121.300 -0.618 0.000 2.148 356 W HA 0.114 4.802 4.660 0.047 0.000 0.347 356 W C 0.414 176.882 176.519 -0.085 0.000 1.288 356 W CA -0.563 56.610 57.345 -0.286 0.000 1.252 356 W CB 0.623 30.008 29.460 -0.126 0.000 1.156 356 W HN -0.093 nan 8.180 nan 0.000 0.580 357 I N 2.623 123.423 120.570 0.383 0.000 2.385 357 I HA 0.225 4.423 4.170 0.047 0.000 0.294 357 I C 0.551 176.820 176.117 0.253 0.000 0.988 357 I CA -0.389 61.069 61.300 0.263 0.000 1.265 357 I CB 0.956 39.136 38.000 0.300 0.000 1.388 357 I HN 0.374 nan 8.210 nan 0.000 0.480 358 T N 1.978 116.622 114.554 0.149 0.000 2.942 358 T HA 0.373 4.751 4.350 0.047 0.000 0.289 358 T C 1.021 175.743 174.700 0.037 0.000 1.044 358 T CA -0.775 61.399 62.100 0.122 0.000 1.023 358 T CB 2.007 70.905 68.868 0.050 0.000 1.123 358 T HN 0.563 nan 8.240 nan 0.000 0.512 359 K N 0.873 121.380 120.400 0.178 0.000 2.162 359 K HA -0.384 3.965 4.320 0.047 0.000 0.219 359 K C 2.038 178.610 176.600 -0.047 0.000 1.038 359 K CA 2.569 58.925 56.287 0.116 0.000 0.946 359 K CB -0.895 31.671 32.500 0.110 0.000 0.783 359 K HN 0.736 nan 8.250 nan 0.000 0.470 360 Q N 0.463 120.241 119.800 -0.036 0.000 2.089 360 Q HA -0.067 4.301 4.340 0.047 0.000 0.195 360 Q C 2.028 177.979 176.000 -0.083 0.000 0.963 360 Q CA 1.097 56.873 55.803 -0.046 0.000 0.834 360 Q CB 0.065 28.787 28.738 -0.026 0.000 0.906 360 Q HN 0.578 nan 8.270 nan 0.000 0.452 361 E N -0.262 119.891 120.200 -0.079 0.000 2.160 361 E HA -0.231 4.147 4.350 0.047 0.000 0.195 361 E C 1.676 178.188 176.600 -0.147 0.000 0.991 361 E CA 1.196 57.544 56.400 -0.086 0.000 0.810 361 E CB -0.198 29.476 29.700 -0.044 0.000 0.742 361 E HN 0.383 nan 8.360 nan 0.000 0.466 362 Y N 2.166 122.255 120.300 -0.351 0.000 2.145 362 Y HA -0.233 4.345 4.550 0.046 0.000 0.286 362 Y C 1.759 177.495 175.900 -0.275 0.000 1.145 362 Y CA 1.745 59.576 58.100 -0.448 0.000 1.148 362 Y CB 0.016 37.851 38.460 -1.041 0.000 0.981 362 Y HN -0.018 nan 8.280 nan 0.000 0.507 363 D N -0.214 120.038 120.400 -0.246 0.000 2.178 363 D HA -0.136 4.532 4.640 0.047 0.000 0.202 363 D C 1.843 178.020 176.300 -0.205 0.000 0.974 363 D CA 1.419 55.298 54.000 -0.201 0.000 0.841 363 D CB -0.072 40.678 40.800 -0.082 0.000 0.953 363 D HN 0.586 nan 8.370 nan 0.000 0.478 364 E N 0.788 120.884 120.200 -0.174 0.000 2.005 364 E HA -0.013 4.365 4.350 0.047 0.000 0.191 364 E C 2.008 178.510 176.600 -0.165 0.000 0.987 364 E CA 0.914 57.231 56.400 -0.138 0.000 0.814 364 E CB 0.013 29.654 29.700 -0.100 0.000 0.772 364 E HN 0.134 nan 8.360 nan 0.000 0.453 365 A N 0.643 123.357 122.820 -0.177 0.000 2.044 365 A HA 0.330 4.678 4.320 0.047 0.000 0.213 365 A C 1.177 178.630 177.584 -0.219 0.000 1.169 365 A CA 0.916 52.858 52.037 -0.158 0.000 0.724 365 A CB -0.338 18.597 19.000 -0.108 0.000 0.840 365 A HN 0.364 nan 8.150 nan 0.000 0.463 366 G N -0.952 107.616 108.800 -0.386 0.000 2.796 366 G HA2 -0.176 3.813 3.960 0.047 0.000 0.226 366 G HA3 -0.176 3.813 3.960 0.047 0.000 0.226 366 G C -1.154 173.612 174.900 -0.224 0.000 1.381 366 G CA -0.245 44.526 45.100 -0.549 0.000 0.867 366 G HN 0.132 nan 8.290 nan 0.000 0.552 367 P HA -0.159 nan 4.420 nan 0.000 0.219 367 P C 2.181 179.539 177.300 0.098 0.000 1.158 367 P CA 2.406 65.590 63.100 0.140 0.000 0.895 367 P CB -0.102 31.678 31.700 0.133 0.000 0.792 368 S N -1.303 114.425 115.700 0.046 0.000 2.419 368 S HA -0.173 4.326 4.470 0.047 0.000 0.235 368 S C 1.768 176.408 174.600 0.068 0.000 1.019 368 S CA 0.707 58.944 58.200 0.061 0.000 0.982 368 S CB -1.152 62.069 63.200 0.035 0.000 0.789 368 S HN 0.150 nan 8.310 nan 0.000 0.490 369 I N 1.205 121.798 120.570 0.038 0.000 2.315 369 I HA -0.177 4.022 4.170 0.047 0.000 0.251 369 I C 1.584 177.732 176.117 0.053 0.000 1.125 369 I CA 1.145 62.462 61.300 0.028 0.000 1.392 369 I CB -0.010 37.994 38.000 0.007 0.000 1.065 369 I HN 0.126 nan 8.210 nan 0.000 0.424 370 V N 0.050 120.020 119.914 0.094 0.000 2.970 370 V HA -0.252 3.897 4.120 0.047 0.000 0.260 370 V C 2.191 178.330 176.094 0.076 0.000 1.100 370 V CA 1.943 64.299 62.300 0.093 0.000 1.122 370 V CB -1.040 30.861 31.823 0.131 0.000 0.721 370 V HN 0.556 nan 8.190 nan 0.000 0.483 371 H N 0.332 119.420 119.070 0.030 0.000 2.465 371 H HA 0.052 4.637 4.556 0.048 0.000 0.289 371 H C 2.362 177.711 175.328 0.035 0.000 1.022 371 H CA 1.427 57.495 56.048 0.033 0.000 1.340 371 H CB 0.061 29.852 29.762 0.047 0.000 1.437 371 H HN 0.252 nan 8.280 nan 0.000 0.539 372 R N 0.783 121.216 120.500 -0.113 0.000 2.073 372 R HA -0.099 4.269 4.340 0.047 0.000 0.234 372 R C 1.827 178.040 176.300 -0.145 0.000 1.134 372 R CA 1.743 57.757 56.100 -0.144 0.000 0.952 372 R CB 0.022 30.288 30.300 -0.057 0.000 0.850 372 R HN 0.227 nan 8.270 nan 0.000 0.433 373 K N -0.456 119.901 120.400 -0.073 0.000 2.360 373 K HA -0.145 4.204 4.320 0.047 0.000 0.201 373 K C 2.108 178.704 176.600 -0.006 0.000 1.046 373 K CA 0.956 57.224 56.287 -0.033 0.000 0.945 373 K CB -0.150 32.367 32.500 0.029 0.000 0.750 373 K HN 0.293 nan 8.250 nan 0.000 0.464 374 C N -0.361 118.895 119.300 -0.073 0.000 2.576 374 C HA 0.162 4.650 4.460 0.047 0.000 0.281 374 C C 0.647 175.685 174.990 0.081 0.000 1.292 374 C CA 0.317 59.325 59.018 -0.017 0.000 1.697 374 C CB -0.150 27.553 27.740 -0.062 0.000 2.109 374 C HN 0.383 nan 8.230 nan 0.000 0.497 375 F N 0.000 119.771 119.950 -0.299 0.000 2.286 375 F HA 0.000 4.558 4.527 0.051 0.000 0.279 375 F CA 0.000 57.880 58.000 -0.199 0.000 1.383 375 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574