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 3q5e_1_E DATA FIRST_RESID 30 DATA SEQUENCE KKAGPVQVLI VKDDHSFELD ETALNRILLS EAVRDKEVVA VSVAGAFRKG DATA SEQUENCE KSFLMDFMLR YMYNQESVDW VGDYNEPLTG FSWRXXXXXX TTGIQIWSEI DATA SEQUENCE FLINKPDGKK VAVLLMDTQG TFDXXXXXXD SATVFALSTM ISSIQVYNLS DATA SEQUENCE QNVQEDDLQH LQLFTEYGRL AMEETFLKPF QSLIFLVRDW SFPYEFSYGA DATA SEQUENCE DGGAKFLEKR LKXXXXXXXX XXXVRKHIHS CFTNISCFLL PHPGLKVATN DATA SEQUENCE PNFDGKLKEI DDEFIKNLKI LIPWLLSPES LDIKEINGNK ITCRGLVEYF DATA SEQUENCE KAYIKIYQGE ELPHPKSMLQ ATAEANNLAA VATAKDTYNK KMEEICGGDK DATA SEQUENCE PFLAPNDLQT KHLQLKEESV KLFRGVKKMG GEEFSRRYLQ QLESEIDELY DATA SEQUENCE IQYIKHNDS 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 30 K HA 0.000 nan 4.320 nan 0.000 0.191 30 K C 0.000 176.536 176.600 -0.106 0.000 0.988 30 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 30 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 31 K N 0.713 121.087 120.400 -0.044 0.000 2.604 31 K HA -0.098 4.212 4.320 -0.017 0.000 0.277 31 K C 0.454 176.908 176.600 -0.244 0.000 0.966 31 K CA 0.539 56.814 56.287 -0.020 0.000 0.991 31 K CB -0.027 32.605 32.500 0.219 0.000 0.865 31 K HN 0.779 nan 8.250 nan 0.000 0.511 32 A N 0.613 123.089 122.820 -0.573 0.000 2.587 32 A HA 0.400 4.710 4.320 -0.017 0.000 0.233 32 A C 0.780 177.758 177.584 -1.010 0.000 1.049 32 A CA 1.034 52.445 52.037 -1.043 0.000 0.754 32 A CB -0.156 18.042 19.000 -1.337 0.000 0.977 32 A HN 0.735 nan 8.150 nan 0.000 0.509 33 G N 1.580 109.473 108.800 -1.512 0.000 2.466 33 G HA2 0.588 4.538 3.960 -0.017 0.000 0.291 33 G HA3 0.588 4.538 3.960 -0.017 0.000 0.291 33 G C -3.461 170.720 174.900 -1.198 0.000 1.460 33 G CA -0.627 43.774 45.100 -1.165 0.000 0.791 33 G HN 0.586 nan 8.290 nan 0.000 0.505 34 P HA 0.400 nan 4.420 nan 0.000 0.272 34 P C -0.547 176.621 177.300 -0.220 0.000 1.223 34 P CA -0.229 62.617 63.100 -0.423 0.000 0.784 34 P CB 1.939 33.536 31.700 -0.172 0.000 0.923 35 V N 2.952 122.805 119.914 -0.101 0.000 2.488 35 V HA 0.158 4.268 4.120 -0.017 0.000 0.293 35 V C -0.377 175.752 176.094 0.059 0.000 1.027 35 V CA -0.688 61.584 62.300 -0.048 0.000 0.862 35 V CB 1.438 33.191 31.823 -0.117 0.000 1.008 35 V HN 0.356 nan 8.190 nan 0.000 0.428 36 Q N 3.997 123.848 119.800 0.086 0.000 2.257 36 Q HA 0.116 4.445 4.340 -0.017 0.000 0.273 36 Q C 0.623 176.679 176.000 0.094 0.000 1.153 36 Q CA 0.523 56.401 55.803 0.125 0.000 0.922 36 Q CB 1.640 30.455 28.738 0.128 0.000 1.242 36 Q HN 0.789 nan 8.270 nan 0.000 0.409 37 V N 4.717 124.698 119.914 0.111 0.000 3.471 37 V HA 0.051 4.161 4.120 -0.017 0.000 0.258 37 V C -0.085 176.078 176.094 0.116 0.000 1.192 37 V CA 0.386 62.734 62.300 0.080 0.000 1.116 37 V CB 0.477 32.340 31.823 0.065 0.000 0.792 37 V HN 0.517 nan 8.190 nan 0.000 0.459 38 L N 0.590 121.901 121.223 0.147 0.000 2.620 38 L HA 0.557 4.887 4.340 -0.017 0.000 0.261 38 L C -1.038 175.935 176.870 0.172 0.000 0.978 38 L CA -0.412 54.527 54.840 0.165 0.000 0.897 38 L CB 1.563 43.722 42.059 0.167 0.000 1.207 38 L HN 0.071 nan 8.230 nan 0.000 0.425 39 I N 5.038 125.714 120.570 0.176 0.000 2.365 39 I HA 0.463 4.623 4.170 -0.017 0.000 0.291 39 I C -0.670 175.591 176.117 0.240 0.000 1.004 39 I CA -0.088 61.324 61.300 0.186 0.000 1.311 39 I CB 1.529 39.616 38.000 0.144 0.000 1.401 39 I HN 0.330 nan 8.210 nan 0.000 0.491 40 V N 8.667 128.745 119.914 0.272 0.000 2.339 40 V HA 0.304 4.414 4.120 -0.017 0.000 0.261 40 V C 0.593 176.787 176.094 0.167 0.000 1.058 40 V CA -0.764 61.740 62.300 0.340 0.000 0.897 40 V CB -0.006 32.072 31.823 0.426 0.000 1.052 40 V HN 0.638 nan 8.190 nan 0.000 0.480 41 K N 2.919 123.378 120.400 0.097 0.000 2.143 41 K HA 0.150 4.460 4.320 -0.017 0.000 0.239 41 K C 0.868 177.484 176.600 0.027 0.000 1.048 41 K CA -0.112 56.207 56.287 0.053 0.000 0.867 41 K CB 0.664 33.186 32.500 0.037 0.000 1.088 41 K HN 0.548 nan 8.250 nan 0.000 0.510 42 D N 0.493 120.915 120.400 0.037 0.000 2.183 42 D HA -0.110 4.520 4.640 -0.017 0.000 0.203 42 D C 0.524 176.870 176.300 0.077 0.000 0.969 42 D CA 1.050 55.082 54.000 0.053 0.000 0.842 42 D CB -0.051 40.778 40.800 0.047 0.000 0.957 42 D HN 0.479 nan 8.370 nan 0.000 0.484 43 D N -0.301 120.125 120.400 0.045 0.000 2.411 43 D HA -0.150 4.480 4.640 -0.017 0.000 0.226 43 D C 0.462 176.813 176.300 0.084 0.000 0.988 43 D CA 0.706 54.731 54.000 0.042 0.000 0.938 43 D CB -0.300 40.506 40.800 0.010 0.000 0.883 43 D HN 0.391 nan 8.370 nan 0.000 0.525 44 H N -1.722 117.279 119.070 -0.115 0.000 3.641 44 H HA -0.191 4.355 4.556 -0.017 0.000 0.193 44 H C -0.312 174.690 175.328 -0.544 0.000 1.013 44 H CA 0.990 56.900 56.048 -0.229 0.000 1.212 44 H CB -1.442 28.231 29.762 -0.149 0.000 1.089 44 H HN 0.387 nan 8.280 nan 0.000 0.339 45 S N 0.995 116.527 115.700 -0.279 0.000 2.474 45 S HA 0.453 4.913 4.470 -0.017 0.000 0.276 45 S C -0.113 174.307 174.600 -0.301 0.000 1.227 45 S CA -0.746 57.264 58.200 -0.317 0.000 1.050 45 S CB 0.247 63.393 63.200 -0.091 0.000 0.939 45 S HN 0.239 nan 8.310 nan 0.000 0.490 46 F N 2.296 122.311 119.950 0.109 0.000 2.411 46 F HA 0.410 4.928 4.527 -0.016 0.000 0.355 46 F C 0.879 176.744 175.800 0.109 0.000 1.117 46 F CA -1.027 57.036 58.000 0.105 0.000 1.139 46 F CB 0.681 39.752 39.000 0.117 0.000 1.120 46 F HN 0.697 nan 8.300 nan 0.000 0.493 47 E N 4.078 124.427 120.200 0.248 0.000 2.204 47 E HA 0.375 4.714 4.350 -0.017 0.000 0.276 47 E C -1.781 174.928 176.600 0.183 0.000 0.974 47 E CA -0.860 55.647 56.400 0.179 0.000 0.815 47 E CB 2.048 31.820 29.700 0.120 0.000 1.119 47 E HN 0.565 nan 8.360 nan 0.000 0.393 48 L N 3.699 125.019 121.223 0.162 0.000 2.275 48 L HA 0.243 4.573 4.340 -0.017 0.000 0.288 48 L C -0.311 176.616 176.870 0.096 0.000 1.046 48 L CA -0.214 54.716 54.840 0.150 0.000 0.805 48 L CB 1.168 43.330 42.059 0.172 0.000 1.193 48 L HN 0.569 nan 8.230 nan 0.000 0.426 49 D N 3.418 123.863 120.400 0.075 0.000 2.713 49 D HA 0.035 4.664 4.640 -0.017 0.000 0.229 49 D C 1.185 177.489 176.300 0.006 0.000 1.136 49 D CA 0.231 54.254 54.000 0.039 0.000 1.010 49 D CB 0.222 41.042 40.800 0.033 0.000 1.084 49 D HN 0.659 nan 8.370 nan 0.000 0.495 50 E N -0.271 119.936 120.200 0.012 0.000 2.095 50 E HA -0.316 4.024 4.350 -0.017 0.000 0.212 50 E C 1.739 178.317 176.600 -0.038 0.000 1.044 50 E CA 2.260 58.653 56.400 -0.013 0.000 0.857 50 E CB 0.043 29.745 29.700 0.003 0.000 0.764 50 E HN 0.591 nan 8.360 nan 0.000 0.462 51 T N -1.036 113.502 114.554 -0.026 0.000 2.720 51 T HA -0.106 4.234 4.350 -0.017 0.000 0.268 51 T C 1.884 176.554 174.700 -0.051 0.000 1.037 51 T CA 1.508 63.587 62.100 -0.035 0.000 1.144 51 T CB -0.204 68.648 68.868 -0.025 0.000 0.864 51 T HN 0.187 nan 8.240 nan 0.000 0.444 52 A N 0.741 123.531 122.820 -0.050 0.000 2.167 52 A HA 0.352 4.661 4.320 -0.017 0.000 0.214 52 A C 2.317 179.844 177.584 -0.095 0.000 1.151 52 A CA 0.781 52.779 52.037 -0.066 0.000 0.735 52 A CB -0.564 18.407 19.000 -0.049 0.000 0.802 52 A HN 0.554 nan 8.150 nan 0.000 0.467 53 L N -0.885 120.271 121.223 -0.112 0.000 2.221 53 L HA 0.031 4.360 4.340 -0.017 0.000 0.202 53 L C 1.619 178.390 176.870 -0.164 0.000 1.074 53 L CA 1.371 56.100 54.840 -0.186 0.000 0.795 53 L CB -1.035 40.866 42.059 -0.263 0.000 0.960 53 L HN 0.257 nan 8.230 nan 0.000 0.458 54 N N 0.741 119.371 118.700 -0.116 0.000 2.069 54 N HA -0.213 4.517 4.740 -0.017 0.000 0.191 54 N C 1.850 177.311 175.510 -0.082 0.000 1.031 54 N CA 0.926 53.925 53.050 -0.086 0.000 0.852 54 N CB -0.379 38.072 38.487 -0.060 0.000 1.018 54 N HN 0.196 nan 8.380 nan 0.000 0.423 55 R N 0.814 121.265 120.500 -0.082 0.000 2.134 55 R HA -0.131 4.199 4.340 -0.017 0.000 0.248 55 R C 2.154 178.396 176.300 -0.095 0.000 1.143 55 R CA 1.177 57.227 56.100 -0.083 0.000 0.957 55 R CB -0.785 29.463 30.300 -0.087 0.000 0.867 55 R HN 0.306 nan 8.270 nan 0.000 0.441 56 I N -0.128 120.376 120.570 -0.110 0.000 2.333 56 I HA -0.179 3.981 4.170 -0.017 0.000 0.246 56 I C 2.151 178.212 176.117 -0.094 0.000 1.106 56 I CA 0.817 62.046 61.300 -0.118 0.000 1.411 56 I CB -0.020 37.902 38.000 -0.129 0.000 1.082 56 I HN 0.063 nan 8.210 nan 0.000 0.420 57 L N -0.218 120.952 121.223 -0.088 0.000 2.567 57 L HA 0.130 4.459 4.340 -0.017 0.000 0.225 57 L C 1.221 178.067 176.870 -0.041 0.000 1.119 57 L CA 0.396 55.199 54.840 -0.062 0.000 0.871 57 L CB 0.261 42.275 42.059 -0.075 0.000 1.036 57 L HN 0.235 nan 8.230 nan 0.000 0.459 58 L N -1.187 120.008 121.223 -0.046 0.000 2.959 58 L HA 0.184 4.514 4.340 -0.017 0.000 0.259 58 L C 1.067 177.917 176.870 -0.033 0.000 1.185 58 L CA -0.221 54.600 54.840 -0.032 0.000 0.998 58 L CB 0.394 42.434 42.059 -0.030 0.000 1.337 58 L HN 0.129 nan 8.230 nan 0.000 0.555 59 S N -0.860 114.814 115.700 -0.043 0.000 2.576 59 S HA -0.035 4.425 4.470 -0.017 0.000 0.272 59 S C 1.105 175.687 174.600 -0.030 0.000 1.352 59 S CA -0.172 58.002 58.200 -0.042 0.000 1.021 59 S CB 1.564 64.730 63.200 -0.056 0.000 0.887 59 S HN 0.372 nan 8.310 nan 0.000 0.542 60 E N 1.915 122.100 120.200 -0.025 0.000 2.058 60 E HA -0.174 4.165 4.350 -0.017 0.000 0.194 60 E C 2.096 178.686 176.600 -0.016 0.000 0.997 60 E CA 1.284 57.674 56.400 -0.016 0.000 0.801 60 E CB -0.650 29.042 29.700 -0.013 0.000 0.746 60 E HN 0.898 nan 8.360 nan 0.000 0.450 61 A N 0.187 122.994 122.820 -0.021 0.000 2.178 61 A HA -0.077 4.233 4.320 -0.017 0.000 0.218 61 A C 2.022 179.595 177.584 -0.017 0.000 1.157 61 A CA 1.445 53.471 52.037 -0.019 0.000 0.689 61 A CB 0.077 19.063 19.000 -0.025 0.000 0.787 61 A HN 0.308 nan 8.150 nan 0.000 0.465 62 V N -2.145 117.758 119.914 -0.019 0.000 3.426 62 V HA 0.116 4.226 4.120 -0.017 0.000 0.271 62 V C 1.876 177.966 176.094 -0.007 0.000 1.530 62 V CA 0.839 63.130 62.300 -0.015 0.000 1.021 62 V CB -0.370 31.437 31.823 -0.028 0.000 0.824 62 V HN 0.576 nan 8.190 nan 0.000 0.432 63 R N 0.671 121.166 120.500 -0.008 0.000 2.168 63 R HA -0.254 4.076 4.340 -0.017 0.000 0.242 63 R C 1.431 177.736 176.300 0.008 0.000 1.123 63 R CA 2.745 58.844 56.100 -0.002 0.000 0.928 63 R CB -0.317 29.982 30.300 -0.002 0.000 0.873 63 R HN 0.514 nan 8.270 nan 0.000 0.434 64 D N 0.104 120.509 120.400 0.008 0.000 2.339 64 D HA 0.026 4.656 4.640 -0.017 0.000 0.217 64 D C -0.254 176.054 176.300 0.013 0.000 1.050 64 D CA 0.360 54.368 54.000 0.013 0.000 0.856 64 D CB 0.313 41.120 40.800 0.012 0.000 0.922 64 D HN 0.100 nan 8.370 nan 0.000 0.518 65 K N 1.227 121.634 120.400 0.012 0.000 2.249 65 K HA 0.153 4.462 4.320 -0.017 0.000 0.280 65 K C 0.269 176.880 176.600 0.017 0.000 1.033 65 K CA -0.207 56.088 56.287 0.012 0.000 0.946 65 K CB 1.211 33.717 32.500 0.010 0.000 1.005 65 K HN -0.062 nan 8.250 nan 0.000 0.469 66 E N 0.829 121.037 120.200 0.014 0.000 2.413 66 E HA 0.058 4.398 4.350 -0.017 0.000 0.263 66 E C -0.839 175.771 176.600 0.017 0.000 1.015 66 E CA -0.092 56.316 56.400 0.014 0.000 0.916 66 E CB 1.087 30.791 29.700 0.006 0.000 0.947 66 E HN 0.132 nan 8.360 nan 0.000 0.440 67 V N 4.135 124.062 119.914 0.021 0.000 2.604 67 V HA 0.284 4.393 4.120 -0.017 0.000 0.305 67 V C -0.837 175.270 176.094 0.023 0.000 1.043 67 V CA -0.698 61.620 62.300 0.030 0.000 0.888 67 V CB 1.934 33.786 31.823 0.049 0.000 0.995 67 V HN 0.367 nan 8.190 nan 0.000 0.429 68 V N 6.469 126.400 119.914 0.029 0.000 2.370 68 V HA 0.715 4.825 4.120 -0.017 0.000 0.279 68 V C 0.484 176.604 176.094 0.043 0.000 1.029 68 V CA -0.164 62.148 62.300 0.020 0.000 0.870 68 V CB 1.193 33.023 31.823 0.011 0.000 0.984 68 V HN 1.042 nan 8.190 nan 0.000 0.451 69 A N 5.224 128.064 122.820 0.035 0.000 2.258 69 A HA 0.743 5.053 4.320 -0.017 0.000 0.316 69 A C -0.585 177.020 177.584 0.034 0.000 1.279 69 A CA -0.458 51.614 52.037 0.059 0.000 0.876 69 A CB 1.033 20.071 19.000 0.064 0.000 1.170 69 A HN 0.636 nan 8.150 nan 0.000 0.520 70 V N 2.827 122.775 119.914 0.057 0.000 2.328 70 V HA 0.433 4.542 4.120 -0.017 0.000 0.278 70 V C 0.497 176.615 176.094 0.040 0.000 1.021 70 V CA -0.204 62.114 62.300 0.031 0.000 0.838 70 V CB 1.249 33.094 31.823 0.037 0.000 0.999 70 V HN 0.866 nan 8.190 nan 0.000 0.447 71 S N 4.560 120.263 115.700 0.005 0.000 2.451 71 S HA 0.642 5.101 4.470 -0.017 0.000 0.301 71 S C -0.616 173.983 174.600 -0.001 0.000 1.116 71 S CA -0.495 57.708 58.200 0.005 0.000 1.093 71 S CB 1.401 64.586 63.200 -0.025 0.000 1.017 71 S HN 0.449 nan 8.310 nan 0.000 0.482 72 V N 4.770 124.671 119.914 -0.022 0.000 2.293 72 V HA 0.707 4.817 4.120 -0.017 0.000 0.275 72 V C 0.367 176.453 176.094 -0.014 0.000 1.021 72 V CA -0.508 61.772 62.300 -0.035 0.000 0.815 72 V CB 0.469 32.224 31.823 -0.113 0.000 1.025 72 V HN 0.979 nan 8.190 nan 0.000 0.448 73 A N 3.751 126.623 122.820 0.085 0.000 2.337 73 A HA 1.061 5.370 4.320 -0.017 0.000 0.331 73 A C 0.253 177.857 177.584 0.034 0.000 1.137 73 A CA 0.025 52.148 52.037 0.144 0.000 0.807 73 A CB 1.891 21.163 19.000 0.452 0.000 1.250 73 A HN 1.347 nan 8.150 nan 0.000 0.468 74 G N -1.220 107.541 108.800 -0.066 0.000 2.313 74 G HA2 0.647 4.596 3.960 -0.017 0.000 0.296 74 G HA3 0.647 4.596 3.960 -0.017 0.000 0.296 74 G C -0.647 174.154 174.900 -0.165 0.000 1.356 74 G CA 0.055 45.032 45.100 -0.205 0.000 0.833 74 G HN 1.776 nan 8.290 nan 0.000 0.552 75 A N -0.360 122.356 122.820 -0.174 0.000 2.316 75 A HA 0.693 5.003 4.320 -0.017 0.000 0.284 75 A C 0.125 177.684 177.584 -0.041 0.000 1.115 75 A CA -0.369 51.613 52.037 -0.093 0.000 0.812 75 A CB 0.379 19.329 19.000 -0.082 0.000 1.064 75 A HN 1.617 nan 8.150 nan 0.000 0.489 76 F N 1.643 121.497 119.950 -0.159 0.000 2.641 76 F HA -0.039 4.478 4.527 -0.017 0.000 0.350 76 F C 1.651 177.395 175.800 -0.095 0.000 1.120 76 F CA 1.671 59.582 58.000 -0.149 0.000 1.348 76 F CB 0.280 39.188 39.000 -0.153 0.000 1.005 76 F HN 0.782 nan 8.300 nan 0.000 0.621 77 R N 1.322 121.360 120.500 -0.771 0.000 3.722 77 R HA -0.276 4.054 4.340 -0.017 0.000 0.284 77 R C 0.492 176.646 176.300 -0.243 0.000 1.165 77 R CA 1.197 57.015 56.100 -0.470 0.000 0.779 77 R CB -1.319 28.848 30.300 -0.222 0.000 1.179 77 R HN 0.464 nan 8.270 nan 0.000 0.491 78 K N -0.260 120.010 120.400 -0.217 0.000 2.373 78 K HA 0.179 4.488 4.320 -0.017 0.000 0.202 78 K C 0.987 177.498 176.600 -0.149 0.000 1.025 78 K CA 0.844 57.035 56.287 -0.160 0.000 1.115 78 K CB 1.025 33.447 32.500 -0.129 0.000 0.858 78 K HN 0.461 nan 8.250 nan 0.000 0.525 79 G N 0.686 109.388 108.800 -0.165 0.000 2.135 79 G HA2 -0.261 3.689 3.960 -0.017 0.000 0.183 79 G HA3 -0.261 3.689 3.960 -0.017 0.000 0.183 79 G C 0.700 175.587 174.900 -0.023 0.000 1.004 79 G CA 0.283 45.326 45.100 -0.096 0.000 0.677 79 G HN 0.264 nan 8.290 nan 0.000 0.512 80 K N 0.430 120.771 120.400 -0.099 0.000 2.001 80 K HA -0.012 4.298 4.320 -0.017 0.000 0.208 80 K C 2.690 179.196 176.600 -0.156 0.000 1.048 80 K CA 1.678 57.889 56.287 -0.127 0.000 0.932 80 K CB -0.238 32.156 32.500 -0.177 0.000 0.715 80 K HN 0.333 nan 8.250 nan 0.000 0.437 81 S N 0.914 116.528 115.700 -0.143 0.000 2.383 81 S HA -0.172 4.287 4.470 -0.017 0.000 0.229 81 S C 1.664 176.254 174.600 -0.016 0.000 1.030 81 S CA 1.217 59.346 58.200 -0.118 0.000 1.002 81 S CB -0.379 62.830 63.200 0.016 0.000 0.829 81 S HN 0.254 nan 8.310 nan 0.000 0.467 82 F N 2.230 122.104 119.950 -0.127 0.000 2.102 82 F HA -0.057 4.461 4.527 -0.014 0.000 0.298 82 F C 1.974 177.675 175.800 -0.166 0.000 1.105 82 F CA 1.006 58.919 58.000 -0.144 0.000 1.239 82 F CB -0.559 38.370 39.000 -0.117 0.000 0.991 82 F HN 0.154 nan 8.300 nan 0.000 0.474 83 L N 0.198 121.438 121.223 0.029 0.000 2.046 83 L HA -0.220 4.110 4.340 -0.017 0.000 0.208 83 L C 2.150 178.979 176.870 -0.068 0.000 1.077 83 L CA 1.888 56.732 54.840 0.006 0.000 0.747 83 L CB -0.672 41.422 42.059 0.059 0.000 0.896 83 L HN 0.216 nan 8.230 nan 0.000 0.432 84 M N -1.172 118.345 119.600 -0.137 0.000 2.254 84 M HA -0.152 4.318 4.480 -0.017 0.000 0.265 84 M C 1.595 177.919 176.300 0.041 0.000 1.066 84 M CA 1.364 56.592 55.300 -0.120 0.000 1.123 84 M CB -0.664 31.649 32.600 -0.479 0.000 1.388 84 M HN 0.200 nan 8.290 nan 0.000 0.425 85 D N 0.237 120.625 120.400 -0.020 0.000 2.265 85 D HA -0.116 4.514 4.640 -0.017 0.000 0.208 85 D C 1.527 177.822 176.300 -0.008 0.000 0.977 85 D CA 1.184 55.170 54.000 -0.023 0.000 0.871 85 D CB -0.084 40.606 40.800 -0.182 0.000 0.925 85 D HN 0.211 nan 8.370 nan 0.000 0.485 86 F N -0.300 119.638 119.950 -0.020 0.000 2.569 86 F HA 0.193 4.708 4.527 -0.019 0.000 0.295 86 F C 2.131 178.009 175.800 0.129 0.000 1.115 86 F CA 0.271 58.317 58.000 0.076 0.000 1.450 86 F CB -0.457 38.553 39.000 0.017 0.000 1.107 86 F HN -0.036 nan 8.300 nan 0.000 0.563 87 M N -0.929 118.786 119.600 0.190 0.000 2.229 87 M HA -0.168 4.302 4.480 -0.017 0.000 0.264 87 M C 2.128 178.456 176.300 0.046 0.000 1.063 87 M CA 1.429 56.755 55.300 0.044 0.000 1.114 87 M CB -0.487 32.108 32.600 -0.008 0.000 1.387 87 M HN 0.127 nan 8.290 nan 0.000 0.420 88 L N -0.482 120.798 121.223 0.095 0.000 2.072 88 L HA -0.146 4.184 4.340 -0.017 0.000 0.205 88 L C 2.531 179.571 176.870 0.283 0.000 1.079 88 L CA 1.132 56.034 54.840 0.104 0.000 0.752 88 L CB -0.475 41.578 42.059 -0.011 0.000 0.906 88 L HN 0.248 nan 8.230 nan 0.000 0.436 89 R N -1.237 119.461 120.500 0.331 0.000 2.200 89 R HA -0.225 4.104 4.340 -0.017 0.000 0.234 89 R C 1.974 178.524 176.300 0.416 0.000 1.127 89 R CA 1.572 57.914 56.100 0.404 0.000 0.989 89 R CB -0.175 30.423 30.300 0.496 0.000 0.869 89 R HN 0.391 nan 8.270 nan 0.000 0.459 90 Y N -0.445 119.905 120.300 0.085 0.000 2.441 90 Y HA 0.035 4.572 4.550 -0.022 0.000 0.288 90 Y C 2.072 177.758 175.900 -0.358 0.000 1.118 90 Y CA 0.462 58.390 58.100 -0.286 0.000 1.215 90 Y CB 0.239 38.113 38.460 -0.977 0.000 1.118 90 Y HN -0.175 nan 8.280 nan 0.000 0.547 91 M N -0.462 118.894 119.600 -0.406 0.000 2.086 91 M HA -0.221 4.248 4.480 -0.017 0.000 0.261 91 M C 1.661 177.564 176.300 -0.663 0.000 1.067 91 M CA 1.686 56.465 55.300 -0.868 0.000 1.116 91 M CB -1.586 29.887 32.600 -1.879 0.000 1.348 91 M HN 0.381 nan 8.290 nan 0.000 0.407 92 Y N 0.485 120.627 120.300 -0.263 0.000 2.574 92 Y HA -0.133 4.413 4.550 -0.006 0.000 0.294 92 Y C 0.274 176.163 175.900 -0.018 0.000 1.142 92 Y CA 0.792 58.916 58.100 0.039 0.000 1.314 92 Y CB -0.379 38.219 38.460 0.229 0.000 0.991 92 Y HN 0.390 nan 8.280 nan 0.000 0.555 93 N N -0.661 118.029 118.700 -0.017 0.000 2.666 93 N HA 0.126 4.855 4.740 -0.017 0.000 0.253 93 N C -1.265 174.154 175.510 -0.151 0.000 1.621 93 N CA -0.266 52.785 53.050 0.001 0.000 0.785 93 N CB 0.447 39.029 38.487 0.157 0.000 1.332 93 N HN -0.020 nan 8.380 nan 0.000 0.514 94 Q N 1.404 121.008 119.800 -0.327 0.000 2.513 94 Q HA 0.127 4.456 4.340 -0.017 0.000 0.227 94 Q C -0.432 175.524 176.000 -0.074 0.000 1.257 94 Q CA 0.465 56.072 55.803 -0.327 0.000 0.915 94 Q CB 0.218 28.698 28.738 -0.431 0.000 1.507 94 Q HN 0.297 nan 8.270 nan 0.000 0.543 95 E N 2.226 122.455 120.200 0.049 0.000 3.011 95 E HA 0.143 4.483 4.350 -0.017 0.000 0.315 95 E C -0.752 175.945 176.600 0.161 0.000 1.176 95 E CA -0.136 56.315 56.400 0.086 0.000 0.819 95 E CB 0.340 30.078 29.700 0.064 0.000 1.508 95 E HN 0.524 nan 8.360 nan 0.000 0.381 96 S N 0.333 116.164 115.700 0.218 0.000 3.144 96 S HA -0.254 4.205 4.470 -0.017 0.000 0.629 96 S C 0.441 175.137 174.600 0.160 0.000 2.962 96 S CA 0.715 59.043 58.200 0.213 0.000 3.700 96 S CB -0.946 62.317 63.200 0.105 0.000 0.286 96 S HN 0.611 nan 8.310 nan 0.000 1.464 97 V N 1.939 121.864 119.914 0.017 0.000 3.209 97 V HA 0.259 4.369 4.120 -0.017 0.000 0.305 97 V C 1.417 177.487 176.094 -0.039 0.000 1.127 97 V CA 2.693 64.935 62.300 -0.096 0.000 1.235 97 V CB 0.282 32.063 31.823 -0.069 0.000 0.987 97 V HN 1.294 nan 8.190 nan 0.000 0.499 98 D N 0.859 121.207 120.400 -0.086 0.000 2.139 98 D HA -0.237 4.393 4.640 -0.017 0.000 0.166 98 D C 0.857 177.203 176.300 0.077 0.000 1.145 98 D CA 1.694 55.694 54.000 -0.001 0.000 1.097 98 D CB -1.671 39.153 40.800 0.040 0.000 1.164 98 D HN 0.821 nan 8.370 nan 0.000 0.513 99 W N 0.367 121.687 121.300 0.033 0.000 2.699 99 W HA 0.206 4.867 4.660 0.002 0.000 0.249 99 W C 0.878 177.423 176.519 0.043 0.000 1.280 99 W CA 0.690 58.069 57.345 0.057 0.000 1.345 99 W CB -0.374 29.143 29.460 0.096 0.000 1.128 99 W HN 0.112 nan 8.180 nan 0.000 0.642 100 V N 1.196 120.842 119.914 -0.447 0.000 3.263 100 V HA 0.348 4.458 4.120 -0.017 0.000 0.248 100 V C 1.225 177.178 176.094 -0.235 0.000 1.145 100 V CA 1.725 63.642 62.300 -0.638 0.000 1.107 100 V CB -0.007 31.246 31.823 -0.951 0.000 0.797 100 V HN 0.471 nan 8.190 nan 0.000 0.467 101 G N 0.160 108.893 108.800 -0.111 0.000 2.409 101 G HA2 -0.095 3.854 3.960 -0.017 0.000 0.421 101 G HA3 -0.095 3.854 3.960 -0.017 0.000 0.421 101 G C -1.118 173.774 174.900 -0.014 0.000 1.259 101 G CA -0.022 45.068 45.100 -0.017 0.000 1.011 101 G HN 0.330 nan 8.290 nan 0.000 0.497 102 D N -1.990 118.426 120.400 0.027 0.000 2.487 102 D HA 0.687 5.317 4.640 -0.017 0.000 0.262 102 D C 0.992 177.357 176.300 0.109 0.000 1.130 102 D CA -0.525 53.513 54.000 0.063 0.000 1.038 102 D CB 1.243 42.077 40.800 0.057 0.000 1.142 102 D HN 0.346 nan 8.370 nan 0.000 0.575 103 Y N 0.136 120.431 120.300 -0.008 0.000 2.159 103 Y HA 0.052 4.591 4.550 -0.018 0.000 0.285 103 Y C 1.254 177.165 175.900 0.020 0.000 1.106 103 Y CA 0.689 58.792 58.100 0.005 0.000 1.095 103 Y CB 0.021 38.480 38.460 -0.002 0.000 1.015 103 Y HN 0.359 nan 8.280 nan 0.000 0.491 104 N N 1.421 120.235 118.700 0.191 0.000 3.111 104 N HA 0.069 4.799 4.740 -0.017 0.000 0.302 104 N C -1.577 173.964 175.510 0.051 0.000 1.317 104 N CA 0.191 53.300 53.050 0.098 0.000 1.151 104 N CB -0.204 38.344 38.487 0.101 0.000 1.456 104 N HN 0.218 nan 8.380 nan 0.000 0.547 105 E N -0.273 119.947 120.200 0.033 0.000 2.381 105 E HA 0.368 4.708 4.350 -0.017 0.000 0.286 105 E C -2.884 173.719 176.600 0.005 0.000 0.960 105 E CA -1.969 54.440 56.400 0.016 0.000 0.793 105 E CB 1.300 31.014 29.700 0.024 0.000 1.225 105 E HN 0.016 nan 8.360 nan 0.000 0.420 106 P HA 0.151 nan 4.420 nan 0.000 0.268 106 P C -0.504 176.795 177.300 -0.002 0.000 1.205 106 P CA -0.077 62.998 63.100 -0.042 0.000 0.771 106 P CB 0.349 32.004 31.700 -0.075 0.000 0.858 107 L N 2.163 123.404 121.223 0.030 0.000 2.506 107 L HA 0.205 4.535 4.340 -0.017 0.000 0.281 107 L C 0.973 177.869 176.870 0.043 0.000 1.228 107 L CA 0.674 55.569 54.840 0.091 0.000 0.850 107 L CB -0.563 41.602 42.059 0.178 0.000 1.110 107 L HN 0.477 nan 8.230 nan 0.000 0.496 108 T N -0.713 113.873 114.554 0.053 0.000 2.587 108 T HA 0.826 5.166 4.350 -0.017 0.000 0.282 108 T C 0.107 174.810 174.700 0.005 0.000 1.018 108 T CA -0.240 61.864 62.100 0.008 0.000 1.120 108 T CB 1.217 70.069 68.868 -0.027 0.000 1.538 108 T HN 1.132 nan 8.240 nan 0.000 0.480 109 G N 0.036 108.785 108.800 -0.085 0.000 2.500 109 G HA2 0.103 4.052 3.960 -0.017 0.000 0.209 109 G HA3 0.103 4.052 3.960 -0.017 0.000 0.209 109 G C -0.925 173.843 174.900 -0.220 0.000 1.283 109 G CA -0.737 44.266 45.100 -0.163 0.000 0.960 109 G HN 0.637 nan 8.290 nan 0.000 0.528 110 F N 0.504 120.455 119.950 0.002 0.000 2.352 110 F HA 0.720 5.236 4.527 -0.018 0.000 0.304 110 F C 1.202 177.068 175.800 0.111 0.000 1.215 110 F CA 0.616 58.688 58.000 0.120 0.000 1.121 110 F CB 1.611 40.827 39.000 0.360 0.000 1.329 110 F HN 0.638 nan 8.300 nan 0.000 0.528 111 S N -0.854 115.089 115.700 0.404 0.000 2.536 111 S HA 0.263 4.723 4.470 -0.017 0.000 0.271 111 S C -0.305 174.482 174.600 0.312 0.000 1.134 111 S CA -0.855 57.503 58.200 0.263 0.000 0.897 111 S CB 0.490 63.807 63.200 0.196 0.000 1.094 111 S HN 0.617 nan 8.310 nan 0.000 0.473 112 W N 3.452 124.883 121.300 0.219 0.000 2.413 112 W HA 0.153 4.800 4.660 -0.022 0.000 0.315 112 W C 1.491 178.124 176.519 0.191 0.000 1.186 112 W CA 0.385 57.878 57.345 0.246 0.000 1.326 112 W CB -0.261 29.285 29.460 0.142 0.000 1.153 112 W HN 0.528 nan 8.180 nan 0.000 0.489 121 T N 1.892 116.884 114.554 0.730 0.000 2.761 121 T HA 0.637 4.976 4.350 -0.017 0.000 0.296 121 T C 0.369 175.186 174.700 0.194 0.000 0.934 121 T CA 0.925 63.160 62.100 0.225 0.000 1.091 121 T CB 0.213 69.161 68.868 0.133 0.000 0.896 121 T HN 1.118 nan 8.240 nan 0.000 0.515 122 G N 3.176 112.045 108.800 0.115 0.000 2.399 122 G HA2 0.335 4.285 3.960 -0.017 0.000 0.256 122 G HA3 0.335 4.285 3.960 -0.017 0.000 0.256 122 G C -1.812 173.139 174.900 0.085 0.000 1.236 122 G CA -0.819 44.342 45.100 0.102 0.000 0.914 122 G HN 0.659 nan 8.290 nan 0.000 0.482 123 I N 0.974 121.615 120.570 0.119 0.000 2.474 123 I HA 0.466 4.625 4.170 -0.017 0.000 0.294 123 I C -0.609 175.636 176.117 0.214 0.000 1.005 123 I CA -0.630 60.758 61.300 0.147 0.000 1.113 123 I CB 2.055 40.152 38.000 0.161 0.000 1.289 123 I HN 0.436 nan 8.210 nan 0.000 0.436 124 Q N 5.918 125.888 119.800 0.284 0.000 2.337 124 Q HA 0.587 4.917 4.340 -0.017 0.000 0.270 124 Q C -0.813 175.503 176.000 0.526 0.000 1.043 124 Q CA -0.689 55.360 55.803 0.410 0.000 0.794 124 Q CB 3.490 32.601 28.738 0.622 0.000 1.281 124 Q HN 0.605 nan 8.270 nan 0.000 0.446 125 I N -0.934 119.851 120.570 0.359 0.000 2.525 125 I HA 0.438 4.597 4.170 -0.017 0.000 0.301 125 I C -0.571 175.686 176.117 0.233 0.000 0.992 125 I CA -0.721 60.794 61.300 0.358 0.000 1.162 125 I CB 1.543 39.659 38.000 0.193 0.000 1.332 125 I HN 0.788 nan 8.210 nan 0.000 0.458 126 W N 5.938 127.264 121.300 0.044 0.000 2.216 126 W HA 0.075 4.722 4.660 -0.021 0.000 0.326 126 W C 1.071 177.473 176.519 -0.195 0.000 1.319 126 W CA 0.143 57.364 57.345 -0.206 0.000 1.213 126 W CB 1.412 30.830 29.460 -0.070 0.000 1.171 126 W HN 0.867 nan 8.180 nan 0.000 0.557 127 S N 1.967 117.138 115.700 -0.882 0.000 2.489 127 S HA -0.116 4.344 4.470 -0.017 0.000 0.228 127 S C 0.382 174.665 174.600 -0.528 0.000 0.995 127 S CA 0.396 58.232 58.200 -0.607 0.000 0.934 127 S CB -0.031 62.789 63.200 -0.633 0.000 0.771 127 S HN 0.578 nan 8.310 nan 0.000 0.522 128 E N 0.946 120.751 120.200 -0.657 0.000 2.073 128 E HA 0.398 4.738 4.350 -0.017 0.000 0.269 128 E C -1.074 175.199 176.600 -0.545 0.000 0.917 128 E CA -0.649 55.453 56.400 -0.497 0.000 0.757 128 E CB 0.623 30.042 29.700 -0.468 0.000 1.111 128 E HN 0.422 nan 8.360 nan 0.000 0.410 129 I N 5.683 126.039 120.570 -0.357 0.000 2.421 129 I HA 0.075 4.235 4.170 -0.017 0.000 0.291 129 I C -0.260 175.687 176.117 -0.282 0.000 1.089 129 I CA -0.207 60.947 61.300 -0.244 0.000 1.354 129 I CB 0.080 38.023 38.000 -0.095 0.000 1.413 129 I HN 0.509 nan 8.210 nan 0.000 0.513 130 F N 6.901 126.828 119.950 -0.038 0.000 2.495 130 F HA 0.238 4.750 4.527 -0.025 0.000 0.365 130 F C 0.274 176.039 175.800 -0.058 0.000 1.090 130 F CA -0.334 57.613 58.000 -0.089 0.000 1.235 130 F CB 0.203 39.116 39.000 -0.144 0.000 1.119 130 F HN 0.224 nan 8.300 nan 0.000 0.562 131 L N 5.246 126.529 121.223 0.099 0.000 2.264 131 L HA 0.481 4.811 4.340 -0.017 0.000 0.289 131 L C -0.268 176.627 176.870 0.041 0.000 1.044 131 L CA -0.215 54.656 54.840 0.051 0.000 0.807 131 L CB 0.750 42.821 42.059 0.021 0.000 1.192 131 L HN 0.498 nan 8.230 nan 0.000 0.425 132 I N 2.817 123.401 120.570 0.024 0.000 2.647 132 I HA 0.283 4.442 4.170 -0.017 0.000 0.295 132 I C -0.661 175.452 176.117 -0.007 0.000 1.078 132 I CA -0.615 60.684 61.300 -0.001 0.000 1.048 132 I CB 2.417 40.408 38.000 -0.016 0.000 1.239 132 I HN 0.592 nan 8.210 nan 0.000 0.421 133 N N 5.650 124.341 118.700 -0.015 0.000 2.462 133 N HA 0.228 4.957 4.740 -0.017 0.000 0.242 133 N C -0.457 175.044 175.510 -0.016 0.000 1.010 133 N CA -0.461 52.581 53.050 -0.012 0.000 0.939 133 N CB 1.580 40.061 38.487 -0.010 0.000 1.127 133 N HN 0.410 nan 8.380 nan 0.000 0.509 134 K N 1.929 122.321 120.400 -0.014 0.000 2.276 134 K HA 0.091 4.400 4.320 -0.017 0.000 0.259 134 K C -1.337 175.255 176.600 -0.013 0.000 1.001 134 K CA -1.273 55.004 56.287 -0.016 0.000 0.927 134 K CB 0.568 33.057 32.500 -0.017 0.000 0.969 134 K HN 0.221 nan 8.250 nan 0.000 0.490 135 P HA -0.198 nan 4.420 nan 0.000 0.221 135 P C 0.245 177.541 177.300 -0.007 0.000 1.145 135 P CA 1.268 64.362 63.100 -0.009 0.000 0.795 135 P CB 0.044 31.740 31.700 -0.007 0.000 0.775 136 D N -2.183 118.212 120.400 -0.008 0.000 2.349 136 D HA 0.032 4.662 4.640 -0.017 0.000 0.224 136 D C 1.410 177.707 176.300 -0.005 0.000 1.029 136 D CA 0.856 54.853 54.000 -0.006 0.000 0.879 136 D CB -0.261 40.535 40.800 -0.007 0.000 0.906 136 D HN 0.248 nan 8.370 nan 0.000 0.528 137 G N 1.259 110.056 108.800 -0.005 0.000 2.279 137 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.223 137 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.223 137 G C 0.302 175.200 174.900 -0.004 0.000 1.015 137 G CA -0.010 45.087 45.100 -0.004 0.000 0.621 137 G HN 0.424 nan 8.290 nan 0.000 0.506 138 K N 1.266 121.664 120.400 -0.005 0.000 2.511 138 K HA 0.256 4.566 4.320 -0.017 0.000 0.280 138 K C 0.200 176.798 176.600 -0.003 0.000 1.008 138 K CA 0.337 56.621 56.287 -0.004 0.000 1.050 138 K CB 0.258 32.755 32.500 -0.005 0.000 0.889 138 K HN 0.245 nan 8.250 nan 0.000 0.484 139 K N 3.711 124.110 120.400 -0.001 0.000 2.234 139 K HA 0.183 4.493 4.320 -0.017 0.000 0.277 139 K C -0.916 175.687 176.600 0.004 0.000 1.038 139 K CA -0.691 55.597 56.287 0.001 0.000 0.888 139 K CB 1.033 33.534 32.500 0.003 0.000 1.091 139 K HN 0.382 nan 8.250 nan 0.000 0.467 140 V N 1.056 120.974 119.914 0.007 0.000 2.769 140 V HA 0.863 4.973 4.120 -0.017 0.000 0.312 140 V C -0.520 175.587 176.094 0.023 0.000 1.061 140 V CA -1.107 61.200 62.300 0.011 0.000 0.931 140 V CB 1.620 33.447 31.823 0.006 0.000 1.010 140 V HN 0.795 nan 8.190 nan 0.000 0.433 141 A N 3.717 126.553 122.820 0.027 0.000 2.289 141 A HA 0.749 5.058 4.320 -0.017 0.000 0.298 141 A C -0.239 177.381 177.584 0.060 0.000 1.208 141 A CA -0.487 51.574 52.037 0.039 0.000 0.845 141 A CB 0.644 19.661 19.000 0.028 0.000 1.125 141 A HN 1.292 nan 8.150 nan 0.000 0.517 142 V N 3.814 123.787 119.914 0.099 0.000 2.427 142 V HA 0.390 4.500 4.120 -0.017 0.000 0.286 142 V C -0.384 175.817 176.094 0.178 0.000 1.034 142 V CA -0.605 61.775 62.300 0.134 0.000 0.893 142 V CB 1.231 33.147 31.823 0.156 0.000 0.982 142 V HN 0.775 nan 8.190 nan 0.000 0.452 143 L N 6.329 127.648 121.223 0.159 0.000 2.322 143 L HA 0.609 4.939 4.340 -0.017 0.000 0.281 143 L C -0.662 176.345 176.870 0.229 0.000 1.014 143 L CA -0.298 54.652 54.840 0.185 0.000 0.815 143 L CB 1.445 43.599 42.059 0.159 0.000 1.247 143 L HN 0.516 nan 8.230 nan 0.000 0.421 144 L N 6.688 128.104 121.223 0.321 0.000 2.298 144 L HA 0.579 4.909 4.340 -0.017 0.000 0.284 144 L C -0.357 176.791 176.870 0.463 0.000 1.013 144 L CA -0.436 54.631 54.840 0.378 0.000 0.824 144 L CB 1.420 43.771 42.059 0.487 0.000 1.221 144 L HN 0.688 nan 8.230 nan 0.000 0.418 145 M N 0.727 120.518 119.600 0.318 0.000 2.393 145 M HA 0.582 5.051 4.480 -0.017 0.000 0.299 145 M C -1.592 174.750 176.300 0.069 0.000 1.103 145 M CA -0.731 54.748 55.300 0.298 0.000 0.910 145 M CB 2.655 35.403 32.600 0.247 0.000 1.659 145 M HN 0.207 nan 8.290 nan 0.000 0.445 146 D N 1.900 122.278 120.400 -0.036 0.000 2.256 146 D HA 0.481 5.111 4.640 -0.017 0.000 0.240 146 D C -1.152 175.110 176.300 -0.063 0.000 1.062 146 D CA 0.167 54.010 54.000 -0.262 0.000 0.832 146 D CB 1.800 42.180 40.800 -0.700 0.000 1.135 146 D HN 0.693 nan 8.370 nan 0.000 0.484 147 T N 3.287 117.810 114.554 -0.051 0.000 2.821 147 T HA 0.316 4.656 4.350 -0.017 0.000 0.307 147 T C -0.308 174.378 174.700 -0.024 0.000 1.034 147 T CA -0.597 61.501 62.100 -0.004 0.000 0.953 147 T CB 1.047 69.933 68.868 0.029 0.000 0.968 147 T HN 0.266 nan 8.240 nan 0.000 0.462 148 Q N 2.105 121.886 119.800 -0.032 0.000 2.325 148 Q HA 0.601 4.931 4.340 -0.017 0.000 0.262 148 Q C -0.102 175.836 176.000 -0.104 0.000 0.968 148 Q CA -0.383 55.373 55.803 -0.078 0.000 0.877 148 Q CB 1.111 29.788 28.738 -0.101 0.000 1.253 148 Q HN 0.793 nan 8.270 nan 0.000 0.448 149 G N 3.060 111.797 108.800 -0.104 0.000 2.384 149 G HA2 0.537 4.487 3.960 -0.017 0.000 0.316 149 G HA3 0.537 4.487 3.960 -0.017 0.000 0.316 149 G C -0.657 174.160 174.900 -0.138 0.000 1.160 149 G CA 0.149 45.194 45.100 -0.092 0.000 0.936 149 G HN 1.076 nan 8.290 nan 0.000 0.455 150 T N -0.982 113.482 114.554 -0.150 0.000 0.541 150 T HA -0.262 4.077 4.350 -0.017 0.000 0.774 150 T C -0.177 174.239 174.700 -0.472 0.000 0.992 150 T CA 0.277 62.287 62.100 -0.149 0.000 4.077 150 T CB -0.912 67.930 68.868 -0.044 0.000 2.303 150 T HN 0.696 nan 8.240 nan 0.000 0.398 151 F N 1.815 121.557 119.950 -0.347 0.000 2.508 151 F HA 0.469 4.985 4.527 -0.017 0.000 0.329 151 F C 0.980 176.390 175.800 -0.650 0.000 1.198 151 F CA -0.810 56.672 58.000 -0.864 0.000 1.268 151 F CB 0.424 39.013 39.000 -0.684 0.000 1.584 151 F HN 0.558 nan 8.300 nan 0.000 0.570 160 S N 0.046 115.831 115.700 0.140 0.000 3.858 160 S HA -0.208 4.252 4.470 -0.017 0.000 0.356 160 S C 1.442 176.115 174.600 0.122 0.000 1.013 160 S CA 0.565 58.834 58.200 0.115 0.000 1.083 160 S CB -1.025 62.205 63.200 0.049 0.000 0.883 160 S HN 0.663 nan 8.310 nan 0.000 0.475 161 A N 1.036 123.986 122.820 0.216 0.000 1.968 161 A HA -0.016 4.294 4.320 -0.017 0.000 0.217 161 A C 2.355 180.049 177.584 0.184 0.000 1.169 161 A CA 2.037 54.255 52.037 0.302 0.000 0.638 161 A CB -1.016 18.230 19.000 0.410 0.000 0.812 161 A HN 1.173 nan 8.150 nan 0.000 0.446 162 T N -2.649 112.003 114.554 0.163 0.000 2.720 162 T HA -0.134 4.205 4.350 -0.017 0.000 0.268 162 T C 1.666 176.197 174.700 -0.281 0.000 1.037 162 T CA 1.828 63.985 62.100 0.094 0.000 1.144 162 T CB -0.705 68.383 68.868 0.367 0.000 0.864 162 T HN 0.102 nan 8.240 nan 0.000 0.444 163 V N 0.214 119.972 119.914 -0.261 0.000 3.041 163 V HA 0.149 4.258 4.120 -0.017 0.000 0.260 163 V C 1.929 177.908 176.094 -0.192 0.000 1.105 163 V CA 1.272 63.345 62.300 -0.379 0.000 1.125 163 V CB -0.743 30.891 31.823 -0.315 0.000 0.730 163 V HN 0.652 nan 8.190 nan 0.000 0.479 164 F N 0.922 120.745 119.950 -0.211 0.000 2.317 164 F HA 0.197 4.714 4.527 -0.018 0.000 0.293 164 F C 2.094 177.811 175.800 -0.138 0.000 1.085 164 F CA 1.170 59.081 58.000 -0.148 0.000 1.390 164 F CB -0.508 38.425 39.000 -0.111 0.000 1.077 164 F HN 0.098 nan 8.300 nan 0.000 0.517 165 A N 1.457 124.101 122.820 -0.294 0.000 1.858 165 A HA -0.145 4.165 4.320 -0.017 0.000 0.216 165 A C 2.358 179.621 177.584 -0.534 0.000 1.190 165 A CA 1.727 53.597 52.037 -0.278 0.000 0.617 165 A CB -1.380 17.540 19.000 -0.133 0.000 0.827 165 A HN 0.550 nan 8.150 nan 0.000 0.443 166 L N 0.393 121.088 121.223 -0.879 0.000 1.978 166 L HA -0.289 4.041 4.340 -0.017 0.000 0.218 166 L C 2.998 179.559 176.870 -0.515 0.000 1.075 166 L CA 2.560 56.901 54.840 -0.832 0.000 0.767 166 L CB -0.429 41.189 42.059 -0.736 0.000 0.890 166 L HN 0.620 nan 8.230 nan 0.000 0.434 167 S N -1.655 113.793 115.700 -0.420 0.000 2.374 167 S HA -0.242 4.217 4.470 -0.017 0.000 0.227 167 S C 1.774 176.156 174.600 -0.363 0.000 1.037 167 S CA 2.030 60.044 58.200 -0.312 0.000 1.024 167 S CB -0.950 62.136 63.200 -0.191 0.000 0.861 167 S HN 0.573 nan 8.310 nan 0.000 0.456 168 T N 2.259 116.498 114.554 -0.525 0.000 2.915 168 T HA 0.145 4.485 4.350 -0.017 0.000 0.269 168 T C 1.711 176.109 174.700 -0.503 0.000 1.071 168 T CA 1.264 62.991 62.100 -0.622 0.000 1.132 168 T CB -0.262 68.017 68.868 -0.981 0.000 0.878 168 T HN 0.366 nan 8.240 nan 0.000 0.479 169 M N 0.051 119.395 119.600 -0.427 0.000 2.558 169 M HA 0.248 4.718 4.480 -0.017 0.000 0.255 169 M C 1.741 177.958 176.300 -0.139 0.000 1.113 169 M CA 0.913 56.044 55.300 -0.281 0.000 1.097 169 M CB -0.476 31.733 32.600 -0.652 0.000 1.426 169 M HN 0.307 nan 8.290 nan 0.000 0.488 170 I N -0.626 119.829 120.570 -0.192 0.000 3.339 170 I HA -0.025 4.135 4.170 -0.017 0.000 0.285 170 I C 1.189 177.239 176.117 -0.111 0.000 1.201 170 I CA -0.030 61.174 61.300 -0.159 0.000 1.434 170 I CB 0.200 37.974 38.000 -0.376 0.000 1.152 170 I HN 0.148 nan 8.210 nan 0.000 0.443 171 S N 0.653 116.279 115.700 -0.123 0.000 2.579 171 S HA 0.074 4.534 4.470 -0.017 0.000 0.275 171 S C 1.042 175.613 174.600 -0.049 0.000 1.345 171 S CA -0.006 58.147 58.200 -0.078 0.000 1.031 171 S CB 1.312 64.444 63.200 -0.113 0.000 0.892 171 S HN 0.342 nan 8.310 nan 0.000 0.529 172 S N 1.042 116.723 115.700 -0.032 0.000 2.505 172 S HA 0.348 4.808 4.470 -0.017 0.000 0.216 172 S C 0.306 174.889 174.600 -0.029 0.000 1.018 172 S CA -0.475 57.712 58.200 -0.023 0.000 0.911 172 S CB -0.380 62.804 63.200 -0.027 0.000 0.818 172 S HN 0.727 nan 8.310 nan 0.000 0.497 173 I N 2.490 123.033 120.570 -0.045 0.000 2.521 173 I HA 0.361 4.521 4.170 -0.017 0.000 0.277 173 I C -0.951 175.121 176.117 -0.074 0.000 1.054 173 I CA -0.435 60.824 61.300 -0.068 0.000 1.117 173 I CB 1.652 39.602 38.000 -0.084 0.000 1.217 173 I HN 0.081 nan 8.210 nan 0.000 0.469 174 Q N 5.369 125.110 119.800 -0.097 0.000 2.349 174 Q HA 0.296 4.626 4.340 -0.017 0.000 0.254 174 Q C -1.099 174.856 176.000 -0.075 0.000 0.980 174 Q CA -0.140 55.602 55.803 -0.101 0.000 0.924 174 Q CB 1.581 30.209 28.738 -0.185 0.000 1.209 174 Q HN 0.514 nan 8.270 nan 0.000 0.445 175 V N 7.069 126.976 119.914 -0.012 0.000 2.333 175 V HA 0.368 4.478 4.120 -0.017 0.000 0.274 175 V C -1.527 174.636 176.094 0.116 0.000 1.028 175 V CA -0.551 61.764 62.300 0.024 0.000 0.851 175 V CB 0.465 32.294 31.823 0.010 0.000 1.000 175 V HN 0.861 nan 8.190 nan 0.000 0.456 176 Y N 6.356 126.632 120.300 -0.040 0.000 2.367 176 Y HA 0.451 4.990 4.550 -0.019 0.000 0.342 176 Y C 0.402 176.320 175.900 0.030 0.000 0.979 176 Y CA -0.413 57.688 58.100 0.003 0.000 1.161 176 Y CB 1.009 39.447 38.460 -0.038 0.000 1.155 176 Y HN 0.828 nan 8.280 nan 0.000 0.503 177 N N 7.129 125.677 118.700 -0.253 0.000 2.558 177 N HA 0.299 5.029 4.740 -0.017 0.000 0.233 177 N C -1.601 173.729 175.510 -0.300 0.000 1.038 177 N CA -0.260 52.673 53.050 -0.194 0.000 0.934 177 N CB 0.403 38.818 38.487 -0.119 0.000 1.175 177 N HN 0.629 nan 8.380 nan 0.000 0.512 178 L N 1.219 122.317 121.223 -0.208 0.000 2.331 178 L HA 0.457 4.786 4.340 -0.017 0.000 0.268 178 L C 1.113 177.943 176.870 -0.067 0.000 1.015 178 L CA -0.751 53.978 54.840 -0.185 0.000 0.807 178 L CB 1.440 43.430 42.059 -0.114 0.000 1.293 178 L HN 0.463 nan 8.230 nan 0.000 0.451 179 S N -0.606 115.070 115.700 -0.041 0.000 2.310 179 S HA 0.018 4.478 4.470 -0.017 0.000 0.205 179 S C 1.126 175.761 174.600 0.057 0.000 1.020 179 S CA 0.752 58.948 58.200 -0.006 0.000 0.939 179 S CB 0.226 63.417 63.200 -0.015 0.000 0.919 179 S HN 0.715 nan 8.310 nan 0.000 0.501 180 Q N -0.433 119.423 119.800 0.093 0.000 2.157 180 Q HA 0.392 4.722 4.340 -0.017 0.000 0.235 180 Q C -0.652 175.498 176.000 0.250 0.000 0.803 180 Q CA -0.171 55.736 55.803 0.173 0.000 0.967 180 Q CB 0.955 29.784 28.738 0.152 0.000 1.150 180 Q HN 0.299 nan 8.270 nan 0.000 0.482 181 N N -0.775 118.045 118.700 0.200 0.000 3.127 181 N HA 0.161 4.890 4.740 -0.017 0.000 0.239 181 N C -1.769 173.840 175.510 0.165 0.000 1.407 181 N CA -0.303 52.915 53.050 0.280 0.000 0.891 181 N CB 2.146 40.788 38.487 0.258 0.000 1.447 181 N HN -0.225 nan 8.380 nan 0.000 0.507 182 V N 2.646 122.646 119.914 0.144 0.000 2.320 182 V HA 0.318 4.428 4.120 -0.017 0.000 0.265 182 V C 0.066 176.135 176.094 -0.043 0.000 1.048 182 V CA -0.299 61.971 62.300 -0.051 0.000 0.865 182 V CB 0.507 32.153 31.823 -0.295 0.000 1.043 182 V HN 0.482 nan 8.190 nan 0.000 0.474 183 Q N 3.054 122.854 119.800 -0.000 0.000 2.235 183 Q HA 0.290 4.620 4.340 -0.017 0.000 0.250 183 Q C 0.876 176.878 176.000 0.003 0.000 0.909 183 Q CA -0.681 55.127 55.803 0.010 0.000 0.910 183 Q CB 1.493 30.250 28.738 0.031 0.000 1.223 183 Q HN 0.527 nan 8.270 nan 0.000 0.432 184 E N 1.765 121.961 120.200 -0.007 0.000 2.164 184 E HA -0.260 4.079 4.350 -0.017 0.000 0.206 184 E C 0.883 177.488 176.600 0.008 0.000 1.032 184 E CA 1.722 58.117 56.400 -0.009 0.000 0.832 184 E CB -0.116 29.578 29.700 -0.010 0.000 0.742 184 E HN 0.740 nan 8.360 nan 0.000 0.460 185 D N -0.042 120.372 120.400 0.022 0.000 2.352 185 D HA -0.079 4.551 4.640 -0.017 0.000 0.232 185 D C 0.595 176.962 176.300 0.111 0.000 1.055 185 D CA 0.282 54.297 54.000 0.027 0.000 0.891 185 D CB 0.003 40.815 40.800 0.020 0.000 0.897 185 D HN 0.047 nan 8.370 nan 0.000 0.529 186 D N 0.479 120.962 120.400 0.138 0.000 2.369 186 D HA 0.068 4.698 4.640 -0.017 0.000 0.231 186 D C 1.994 178.441 176.300 0.245 0.000 0.967 186 D CA 0.193 54.357 54.000 0.273 0.000 0.905 186 D CB -0.085 40.852 40.800 0.227 0.000 1.044 186 D HN 0.193 nan 8.370 nan 0.000 0.487 187 L N 1.238 122.526 121.223 0.110 0.000 2.749 187 L HA -0.074 4.256 4.340 -0.017 0.000 0.245 187 L C 1.934 178.843 176.870 0.066 0.000 1.156 187 L CA 0.487 55.380 54.840 0.088 0.000 0.890 187 L CB -0.117 41.946 42.059 0.006 0.000 1.036 187 L HN -0.095 nan 8.230 nan 0.000 0.441 188 Q N -1.205 118.622 119.800 0.045 0.000 2.304 188 Q HA -0.022 4.308 4.340 -0.017 0.000 0.204 188 Q C 1.971 177.916 176.000 -0.091 0.000 0.936 188 Q CA 0.975 56.749 55.803 -0.048 0.000 0.878 188 Q CB -0.119 28.550 28.738 -0.114 0.000 0.983 188 Q HN 0.514 nan 8.270 nan 0.000 0.516 189 H N 0.195 119.269 119.070 0.008 0.000 2.489 189 H HA -0.088 4.458 4.556 -0.017 0.000 0.295 189 H C 0.987 176.251 175.328 -0.108 0.000 1.082 189 H CA 0.745 56.789 56.048 -0.006 0.000 1.295 189 H CB 0.144 29.939 29.762 0.055 0.000 1.380 189 H HN -0.003 nan 8.280 nan 0.000 0.548 190 L N 0.569 121.833 121.223 0.068 0.000 2.627 190 L HA 0.013 4.343 4.340 -0.017 0.000 0.232 190 L C 2.078 178.951 176.870 0.006 0.000 1.150 190 L CA 0.602 55.485 54.840 0.072 0.000 0.917 190 L CB -0.017 42.159 42.059 0.195 0.000 1.104 190 L HN 0.252 nan 8.230 nan 0.000 0.445 191 Q N -0.069 119.669 119.800 -0.103 0.000 2.089 191 Q HA -0.062 4.268 4.340 -0.017 0.000 0.195 191 Q C 2.046 177.972 176.000 -0.124 0.000 0.963 191 Q CA 1.255 57.016 55.803 -0.070 0.000 0.834 191 Q CB -0.107 28.582 28.738 -0.080 0.000 0.906 191 Q HN 0.485 nan 8.270 nan 0.000 0.452 192 L N -0.189 120.847 121.223 -0.312 0.000 2.103 192 L HA -0.222 4.108 4.340 -0.017 0.000 0.215 192 L C 1.935 178.741 176.870 -0.106 0.000 1.080 192 L CA 1.412 56.062 54.840 -0.316 0.000 0.764 192 L CB -0.818 40.892 42.059 -0.583 0.000 0.890 192 L HN 0.204 nan 8.230 nan 0.000 0.435 193 F N -0.067 119.964 119.950 0.134 0.000 2.387 193 F HA -0.055 4.463 4.527 -0.014 0.000 0.294 193 F C 2.887 178.833 175.800 0.243 0.000 1.093 193 F CA 1.049 59.184 58.000 0.225 0.000 1.420 193 F CB -1.648 37.460 39.000 0.180 0.000 1.086 193 F HN 0.121 nan 8.300 nan 0.000 0.531 194 T N -2.469 112.282 114.554 0.328 0.000 2.996 194 T HA -0.160 4.179 4.350 -0.017 0.000 0.271 194 T C 1.575 176.350 174.700 0.125 0.000 1.126 194 T CA 1.458 63.698 62.100 0.234 0.000 1.103 194 T CB -0.119 68.858 68.868 0.181 0.000 0.870 194 T HN 0.268 nan 8.240 nan 0.000 0.528 195 E N -0.742 119.538 120.200 0.133 0.000 2.434 195 E HA 0.113 4.452 4.350 -0.017 0.000 0.207 195 E C 1.379 178.050 176.600 0.118 0.000 0.929 195 E CA -0.145 56.298 56.400 0.071 0.000 1.001 195 E CB 0.073 29.797 29.700 0.041 0.000 1.016 195 E HN 0.727 nan 8.360 nan 0.000 0.502 196 Y N 0.674 121.034 120.300 0.101 0.000 2.089 196 Y HA -0.110 4.428 4.550 -0.019 0.000 0.282 196 Y C 2.079 177.995 175.900 0.027 0.000 1.139 196 Y CA 2.373 60.525 58.100 0.087 0.000 1.123 196 Y CB -0.589 37.966 38.460 0.158 0.000 0.980 196 Y HN -0.006 nan 8.280 nan 0.000 0.493 197 G N 0.429 109.145 108.800 -0.139 0.000 2.559 197 G HA2 -0.237 3.713 3.960 -0.017 0.000 0.216 197 G HA3 -0.237 3.713 3.960 -0.017 0.000 0.216 197 G C 1.692 176.470 174.900 -0.204 0.000 1.126 197 G CA 0.620 45.534 45.100 -0.310 0.000 0.778 197 G HN 0.474 nan 8.290 nan 0.000 0.543 198 R N 0.208 120.646 120.500 -0.104 0.000 2.119 198 R HA 0.035 4.365 4.340 -0.017 0.000 0.222 198 R C 1.996 178.216 176.300 -0.134 0.000 1.088 198 R CA 1.350 57.406 56.100 -0.073 0.000 0.984 198 R CB -0.139 30.135 30.300 -0.044 0.000 0.884 198 R HN 0.411 nan 8.270 nan 0.000 0.447 199 L N -2.695 118.421 121.223 -0.179 0.000 2.609 199 L HA 0.517 4.846 4.340 -0.017 0.000 0.230 199 L C 1.933 178.641 176.870 -0.270 0.000 1.087 199 L CA 0.888 55.618 54.840 -0.183 0.000 0.874 199 L CB -0.412 41.584 42.059 -0.106 0.000 1.114 199 L HN -0.004 nan 8.230 nan 0.000 0.488 200 A N 0.030 122.597 122.820 -0.422 0.000 1.897 200 A HA 0.004 4.314 4.320 -0.017 0.000 0.215 200 A C 2.279 179.634 177.584 -0.382 0.000 1.181 200 A CA 1.625 53.385 52.037 -0.462 0.000 0.620 200 A CB -0.488 18.041 19.000 -0.786 0.000 0.821 200 A HN 0.407 nan 8.150 nan 0.000 0.443 201 M N 0.090 119.477 119.600 -0.354 0.000 2.358 201 M HA -0.173 4.297 4.480 -0.017 0.000 0.264 201 M C 1.871 177.943 176.300 -0.381 0.000 1.064 201 M CA 1.870 56.995 55.300 -0.291 0.000 1.093 201 M CB -0.354 32.132 32.600 -0.189 0.000 1.401 201 M HN 0.761 nan 8.290 nan 0.000 0.440 202 E N -1.134 118.834 120.200 -0.388 0.000 2.447 202 E HA -0.045 4.295 4.350 -0.017 0.000 0.195 202 E C 1.354 177.544 176.600 -0.683 0.000 1.028 202 E CA 0.194 56.292 56.400 -0.503 0.000 0.876 202 E CB -0.087 29.453 29.700 -0.266 0.000 0.885 202 E HN 0.472 nan 8.360 nan 0.000 0.500 203 E N 0.746 120.638 120.200 -0.512 0.000 2.385 203 E HA -0.029 4.311 4.350 -0.017 0.000 0.194 203 E C 1.146 177.512 176.600 -0.389 0.000 1.013 203 E CA 1.431 57.597 56.400 -0.389 0.000 0.866 203 E CB 0.587 30.156 29.700 -0.217 0.000 0.832 203 E HN 0.468 nan 8.360 nan 0.000 0.500 204 T N -4.115 110.147 114.554 -0.487 0.000 3.010 204 T HA 0.087 4.426 4.350 -0.017 0.000 0.253 204 T C 0.742 175.490 174.700 0.080 0.000 0.939 204 T CA -0.045 61.977 62.100 -0.131 0.000 0.910 204 T CB 0.107 68.917 68.868 -0.097 0.000 1.226 204 T HN 0.116 nan 8.240 nan 0.000 0.508 205 F N 0.267 120.178 119.950 -0.065 0.000 2.544 205 F HA -0.093 4.423 4.527 -0.018 0.000 0.389 205 F C -0.140 175.627 175.800 -0.054 0.000 0.588 205 F CA -0.035 57.934 58.000 -0.051 0.000 1.461 205 F CB -1.947 37.031 39.000 -0.037 0.000 1.995 205 F HN 0.249 nan 8.300 nan 0.000 0.282 206 L N 0.259 121.497 121.223 0.026 0.000 2.386 206 L HA 0.431 4.761 4.340 -0.017 0.000 0.271 206 L C 0.335 177.150 176.870 -0.091 0.000 0.993 206 L CA -1.131 53.701 54.840 -0.013 0.000 0.819 206 L CB 1.897 43.952 42.059 -0.007 0.000 1.294 206 L HN -0.118 nan 8.230 nan 0.000 0.414 207 K N 3.578 123.933 120.400 -0.074 0.000 2.543 207 K HA -0.040 4.270 4.320 -0.017 0.000 0.279 207 K C -1.574 174.901 176.600 -0.208 0.000 1.001 207 K CA -0.545 55.673 56.287 -0.116 0.000 1.088 207 K CB 0.516 32.988 32.500 -0.047 0.000 0.863 207 K HN 0.370 nan 8.250 nan 0.000 0.488 208 P HA 0.016 nan 4.420 nan 0.000 0.255 208 P C -0.621 176.202 177.300 -0.795 0.000 1.248 208 P CA 0.603 63.348 63.100 -0.592 0.000 0.807 208 P CB 0.391 31.593 31.700 -0.830 0.000 1.150 209 F N -1.143 118.621 119.950 -0.310 0.000 2.599 209 F HA 0.410 4.925 4.527 -0.020 0.000 0.311 209 F C 1.341 177.021 175.800 -0.199 0.000 1.076 209 F CA -0.780 56.992 58.000 -0.380 0.000 0.937 209 F CB 1.370 39.822 39.000 -0.912 0.000 1.282 209 F HN -0.394 nan 8.300 nan 0.000 0.460 210 Q N 0.705 120.576 119.800 0.117 0.000 1.952 210 Q HA 0.333 4.663 4.340 -0.017 0.000 0.417 210 Q C -0.263 175.818 176.000 0.136 0.000 0.963 210 Q CA 0.391 56.240 55.803 0.077 0.000 0.833 210 Q CB -0.115 28.636 28.738 0.021 0.000 2.051 210 Q HN 0.639 nan 8.270 nan 0.000 0.419 211 S N 0.093 115.838 115.700 0.076 0.000 2.503 211 S HA 0.701 5.160 4.470 -0.017 0.000 0.301 211 S C -1.132 173.446 174.600 -0.037 0.000 1.087 211 S CA -0.906 57.308 58.200 0.024 0.000 1.042 211 S CB 1.479 64.638 63.200 -0.068 0.000 1.043 211 S HN 0.292 nan 8.310 nan 0.000 0.489 212 L N 2.633 123.763 121.223 -0.155 0.000 2.381 212 L HA 0.722 5.051 4.340 -0.017 0.000 0.274 212 L C -1.637 175.031 176.870 -0.337 0.000 0.988 212 L CA -0.734 53.878 54.840 -0.380 0.000 0.824 212 L CB 1.191 42.706 42.059 -0.908 0.000 1.263 212 L HN 0.842 nan 8.230 nan 0.000 0.410 213 I N 5.151 125.562 120.570 -0.265 0.000 2.418 213 I HA 0.315 4.475 4.170 -0.017 0.000 0.287 213 I C -1.030 175.029 176.117 -0.096 0.000 1.008 213 I CA -0.372 60.873 61.300 -0.092 0.000 1.104 213 I CB 1.422 39.459 38.000 0.063 0.000 1.264 213 I HN 0.464 nan 8.210 nan 0.000 0.438 214 F N 6.761 126.797 119.950 0.143 0.000 2.423 214 F HA 0.247 4.765 4.527 -0.015 0.000 0.356 214 F C 0.096 175.976 175.800 0.134 0.000 1.170 214 F CA -0.452 57.637 58.000 0.149 0.000 1.163 214 F CB 0.563 39.639 39.000 0.126 0.000 1.318 214 F HN 0.284 nan 8.300 nan 0.000 0.569 215 L N 5.447 126.821 121.223 0.251 0.000 2.261 215 L HA 0.464 4.794 4.340 -0.017 0.000 0.289 215 L C -0.660 176.296 176.870 0.143 0.000 1.059 215 L CA -0.221 54.740 54.840 0.201 0.000 0.816 215 L CB 0.593 42.739 42.059 0.145 0.000 1.191 215 L HN 0.242 nan 8.230 nan 0.000 0.431 216 V N 6.976 126.966 119.914 0.127 0.000 2.348 216 V HA 0.376 4.486 4.120 -0.017 0.000 0.270 216 V C 1.257 177.423 176.094 0.119 0.000 1.037 216 V CA -0.656 61.695 62.300 0.084 0.000 0.872 216 V CB 0.716 32.532 31.823 -0.011 0.000 1.002 216 V HN 0.739 nan 8.190 nan 0.000 0.464 217 R N 1.988 122.549 120.500 0.101 0.000 2.090 217 R HA 0.021 4.350 4.340 -0.017 0.000 0.228 217 R C 0.325 176.697 176.300 0.119 0.000 1.110 217 R CA 0.951 57.115 56.100 0.107 0.000 0.973 217 R CB 0.120 30.442 30.300 0.036 0.000 0.869 217 R HN 0.648 nan 8.270 nan 0.000 0.440 218 D N -0.844 119.628 120.400 0.120 0.000 2.891 218 D HA 0.001 4.631 4.640 -0.017 0.000 0.332 218 D C -0.551 175.866 176.300 0.195 0.000 1.369 218 D CA -0.270 53.798 54.000 0.113 0.000 0.827 218 D CB -0.194 40.612 40.800 0.011 0.000 1.141 218 D HN 0.148 nan 8.370 nan 0.000 0.464 219 W N 1.299 122.628 121.300 0.048 0.000 2.476 219 W HA -0.095 4.556 4.660 -0.016 0.000 0.338 219 W C 0.202 176.707 176.519 -0.022 0.000 1.328 219 W CA 0.698 58.051 57.345 0.014 0.000 1.300 219 W CB 0.606 30.060 29.460 -0.009 0.000 1.252 219 W HN -0.058 nan 8.180 nan 0.000 0.568 220 S N 5.092 120.248 115.700 -0.907 0.000 2.629 220 S HA 0.146 4.605 4.470 -0.017 0.000 0.236 220 S C -0.501 173.186 174.600 -1.522 0.000 1.010 220 S CA -0.292 57.285 58.200 -1.039 0.000 0.981 220 S CB -0.026 62.565 63.200 -1.015 0.000 0.919 220 S HN 0.391 nan 8.310 nan 0.000 0.514 221 F N 1.325 120.364 119.950 -1.519 0.000 2.438 221 F HA 0.399 4.915 4.527 -0.018 0.000 0.315 221 F C -2.240 172.975 175.800 -0.975 0.000 1.258 221 F CA -2.209 54.905 58.000 -1.477 0.000 1.180 221 F CB 0.657 38.810 39.000 -1.412 0.000 1.412 221 F HN -0.045 nan 8.300 nan 0.000 0.544 222 P HA -0.205 nan 4.420 nan 0.000 0.218 222 P C 1.355 178.568 177.300 -0.145 0.000 1.148 222 P CA 1.554 64.436 63.100 -0.363 0.000 0.822 222 P CB -0.200 31.284 31.700 -0.359 0.000 0.784 223 Y N -0.741 119.530 120.300 -0.048 0.000 2.439 223 Y HA 0.038 4.578 4.550 -0.017 0.000 0.292 223 Y C 2.181 178.052 175.900 -0.049 0.000 1.130 223 Y CA 0.669 58.747 58.100 -0.037 0.000 1.254 223 Y CB -1.208 37.230 38.460 -0.037 0.000 1.000 223 Y HN 0.050 nan 8.280 nan 0.000 0.554 224 E N -0.142 119.919 120.200 -0.230 0.000 2.132 224 E HA 0.121 4.461 4.350 -0.017 0.000 0.193 224 E C -0.708 175.634 176.600 -0.429 0.000 0.951 224 E CA 0.186 56.420 56.400 -0.277 0.000 0.843 224 E CB 0.249 29.769 29.700 -0.299 0.000 0.807 224 E HN 0.222 nan 8.360 nan 0.000 0.467 225 F N 1.100 121.159 119.950 0.182 0.000 2.612 225 F HA 0.372 4.889 4.527 -0.016 0.000 0.332 225 F C -0.221 175.558 175.800 -0.035 0.000 1.167 225 F CA -0.941 57.102 58.000 0.070 0.000 0.970 225 F CB 1.909 40.876 39.000 -0.057 0.000 1.234 225 F HN -0.166 nan 8.300 nan 0.000 0.453 226 S N 1.655 117.407 115.700 0.087 0.000 2.563 226 S HA 0.079 4.538 4.470 -0.017 0.000 0.269 226 S C -0.304 174.192 174.600 -0.174 0.000 1.364 226 S CA -0.142 58.023 58.200 -0.057 0.000 1.010 226 S CB 0.283 63.476 63.200 -0.011 0.000 0.877 226 S HN 0.333 nan 8.310 nan 0.000 0.549 227 Y N 1.005 121.265 120.300 -0.067 0.000 2.330 227 Y HA 0.466 5.005 4.550 -0.017 0.000 0.341 227 Y C 1.383 177.021 175.900 -0.436 0.000 1.278 227 Y CA 1.052 59.024 58.100 -0.213 0.000 1.453 227 Y CB -0.219 38.168 38.460 -0.122 0.000 1.342 227 Y HN 1.024 nan 8.280 nan 0.000 0.590 228 G N -0.061 108.348 108.800 -0.653 0.000 2.545 228 G HA2 -0.003 3.947 3.960 -0.017 0.000 0.216 228 G HA3 -0.003 3.947 3.960 -0.017 0.000 0.216 228 G C 0.603 174.762 174.900 -1.235 0.000 1.314 228 G CA 0.071 44.394 45.100 -1.294 0.000 0.906 228 G HN 1.087 nan 8.290 nan 0.000 0.563 229 A N -1.105 121.221 122.820 -0.822 0.000 1.935 229 A HA 0.319 4.629 4.320 -0.017 0.000 0.214 229 A C 1.101 178.551 177.584 -0.223 0.000 1.178 229 A CA 1.910 53.666 52.037 -0.468 0.000 0.640 229 A CB -0.170 18.541 19.000 -0.482 0.000 0.825 229 A HN 0.667 nan 8.150 nan 0.000 0.447 230 D N -0.837 119.451 120.400 -0.186 0.000 2.343 230 D HA 0.414 5.044 4.640 -0.017 0.000 0.255 230 D C 1.200 177.428 176.300 -0.120 0.000 1.187 230 D CA 1.428 55.374 54.000 -0.091 0.000 0.875 230 D CB 1.057 41.831 40.800 -0.042 0.000 1.136 230 D HN 0.417 nan 8.370 nan 0.000 0.469 231 G N 3.076 111.824 108.800 -0.085 0.000 2.527 231 G HA2 -0.336 3.614 3.960 -0.017 0.000 0.218 231 G HA3 -0.336 3.614 3.960 -0.017 0.000 0.218 231 G C 1.336 176.069 174.900 -0.279 0.000 1.177 231 G CA 0.539 45.593 45.100 -0.076 0.000 0.695 231 G HN 0.662 nan 8.290 nan 0.000 0.517 232 G N 1.114 109.706 108.800 -0.348 0.000 2.469 232 G HA2 0.138 4.088 3.960 -0.017 0.000 0.220 232 G HA3 0.138 4.088 3.960 -0.017 0.000 0.220 232 G C 1.996 176.781 174.900 -0.193 0.000 1.136 232 G CA 3.157 48.029 45.100 -0.380 0.000 0.759 232 G HN 1.757 nan 8.290 nan 0.000 0.562 233 A N 0.577 123.317 122.820 -0.133 0.000 1.930 233 A HA 0.132 4.442 4.320 -0.017 0.000 0.215 233 A C 2.292 179.806 177.584 -0.118 0.000 1.176 233 A CA 1.624 53.628 52.037 -0.054 0.000 0.632 233 A CB -0.206 18.805 19.000 0.020 0.000 0.819 233 A HN 0.373 nan 8.150 nan 0.000 0.445 234 K N -1.156 119.153 120.400 -0.151 0.000 2.147 234 K HA -0.115 4.195 4.320 -0.017 0.000 0.205 234 K C 1.707 178.042 176.600 -0.443 0.000 1.049 234 K CA 1.596 57.796 56.287 -0.145 0.000 0.936 234 K CB -0.326 32.207 32.500 0.055 0.000 0.722 234 K HN 0.598 nan 8.250 nan 0.000 0.446 235 F N 1.455 120.752 119.950 -1.090 0.000 2.293 235 F HA -0.039 4.477 4.527 -0.018 0.000 0.297 235 F C 1.847 177.262 175.800 -0.641 0.000 1.089 235 F CA 0.399 57.499 58.000 -1.500 0.000 1.377 235 F CB -0.045 37.889 39.000 -1.777 0.000 1.051 235 F HN -0.131 nan 8.300 nan 0.000 0.511 236 L N 0.814 121.723 121.223 -0.524 0.000 2.109 236 L HA -0.075 4.255 4.340 -0.017 0.000 0.207 236 L C 2.352 179.001 176.870 -0.368 0.000 1.086 236 L CA 1.896 56.450 54.840 -0.477 0.000 0.760 236 L CB -1.015 40.961 42.059 -0.139 0.000 0.910 236 L HN 0.318 nan 8.230 nan 0.000 0.437 237 E N -0.284 119.770 120.200 -0.243 0.000 2.028 237 E HA -0.195 4.145 4.350 -0.017 0.000 0.191 237 E C 1.091 177.591 176.600 -0.165 0.000 0.988 237 E CA 0.841 57.160 56.400 -0.136 0.000 0.799 237 E CB 0.052 29.710 29.700 -0.069 0.000 0.755 237 E HN 0.310 nan 8.360 nan 0.000 0.447 238 K N 0.791 121.077 120.400 -0.191 0.000 2.668 238 K HA -0.003 4.306 4.320 -0.017 0.000 0.204 238 K C 1.233 177.706 176.600 -0.212 0.000 1.016 238 K CA 0.347 56.564 56.287 -0.116 0.000 1.131 238 K CB 0.111 32.642 32.500 0.052 0.000 0.891 238 K HN 0.145 nan 8.250 nan 0.000 0.499 239 R N -1.017 119.282 120.500 -0.335 0.000 2.561 239 R HA 0.234 4.564 4.340 -0.017 0.000 0.213 239 R C 1.997 178.157 176.300 -0.234 0.000 0.885 239 R CA -0.069 55.821 56.100 -0.350 0.000 1.002 239 R CB 0.184 30.099 30.300 -0.643 0.000 1.432 239 R HN 0.043 nan 8.270 nan 0.000 0.651 240 L N 1.051 122.150 121.223 -0.207 0.000 2.046 240 L HA -0.101 4.229 4.340 -0.017 0.000 0.208 240 L C 1.263 178.095 176.870 -0.063 0.000 1.077 240 L CA 1.334 56.107 54.840 -0.111 0.000 0.747 240 L CB -0.309 41.722 42.059 -0.048 0.000 0.896 240 L HN -0.045 nan 8.230 nan 0.000 0.432 254 R N 2.269 122.822 120.500 0.088 0.000 2.112 254 R HA -0.225 4.105 4.340 -0.017 0.000 0.242 254 R C 1.982 178.356 176.300 0.124 0.000 1.137 254 R CA 2.722 58.873 56.100 0.085 0.000 0.944 254 R CB -0.610 29.718 30.300 0.047 0.000 0.857 254 R HN 0.807 nan 8.270 nan 0.000 0.435 255 K N -0.235 120.233 120.400 0.113 0.000 1.988 255 K HA -0.210 4.099 4.320 -0.017 0.000 0.221 255 K C 0.894 177.530 176.600 0.059 0.000 1.053 255 K CA 2.113 58.445 56.287 0.075 0.000 0.959 255 K CB -0.358 32.198 32.500 0.093 0.000 0.728 255 K HN 0.349 nan 8.250 nan 0.000 0.447 256 H N -0.373 118.767 119.070 0.117 0.000 2.813 256 H HA 0.093 4.639 4.556 -0.018 0.000 0.312 256 H C 0.463 175.890 175.328 0.165 0.000 1.228 256 H CA -0.135 55.992 56.048 0.131 0.000 1.154 256 H CB 0.378 30.203 29.762 0.105 0.000 1.418 256 H HN 0.216 nan 8.280 nan 0.000 0.525 257 I N -1.147 119.559 120.570 0.227 0.000 3.526 257 I HA -0.020 4.140 4.170 -0.017 0.000 0.294 257 I C 1.159 177.335 176.117 0.099 0.000 1.229 257 I CA 0.986 62.388 61.300 0.170 0.000 1.408 257 I CB 0.172 38.205 38.000 0.055 0.000 1.127 257 I HN 0.318 nan 8.210 nan 0.000 0.439 258 H N -1.161 118.018 119.070 0.181 0.000 2.525 258 H HA 0.186 4.731 4.556 -0.018 0.000 0.275 258 H C 2.333 177.750 175.328 0.147 0.000 0.984 258 H CA 0.975 57.121 56.048 0.163 0.000 1.264 258 H CB 0.059 29.876 29.762 0.091 0.000 1.432 258 H HN 0.120 nan 8.280 nan 0.000 0.549 259 S N -0.070 115.765 115.700 0.225 0.000 2.359 259 S HA -0.233 4.227 4.470 -0.017 0.000 0.223 259 S C 2.284 176.966 174.600 0.136 0.000 1.039 259 S CA 1.546 59.843 58.200 0.161 0.000 1.042 259 S CB -0.521 62.794 63.200 0.191 0.000 0.915 259 S HN 0.556 nan 8.310 nan 0.000 0.439 260 C N 0.040 119.445 119.300 0.174 0.000 2.466 260 C HA 0.172 4.621 4.460 -0.017 0.000 0.278 260 C C 0.917 175.868 174.990 -0.065 0.000 1.288 260 C CA -0.159 58.899 59.018 0.066 0.000 1.722 260 C CB -1.152 26.663 27.740 0.124 0.000 2.017 260 C HN 0.375 nan 8.230 nan 0.000 0.488 261 F N 0.860 120.883 119.950 0.121 0.000 2.420 261 F HA 0.260 4.775 4.527 -0.020 0.000 0.342 261 F C 1.425 177.264 175.800 0.065 0.000 1.113 261 F CA -0.349 57.697 58.000 0.076 0.000 1.059 261 F CB 0.831 39.810 39.000 -0.036 0.000 1.128 261 F HN -0.064 nan 8.300 nan 0.000 0.475 262 T N 0.970 115.639 114.554 0.192 0.000 2.652 262 T HA -0.238 4.101 4.350 -0.017 0.000 0.267 262 T C 0.482 175.270 174.700 0.147 0.000 1.039 262 T CA 1.456 63.632 62.100 0.126 0.000 1.153 262 T CB -0.333 68.579 68.868 0.073 0.000 0.863 262 T HN 0.497 nan 8.240 nan 0.000 0.428 263 N N 0.200 118.991 118.700 0.152 0.000 2.549 263 N HA 0.368 5.098 4.740 -0.017 0.000 0.281 263 N C -1.483 174.064 175.510 0.061 0.000 1.084 263 N CA -0.297 52.814 53.050 0.101 0.000 0.862 263 N CB 0.817 39.327 38.487 0.038 0.000 1.333 263 N HN 0.119 nan 8.380 nan 0.000 0.523 264 I N 2.090 122.699 120.570 0.064 0.000 2.437 264 I HA 0.530 4.690 4.170 -0.017 0.000 0.298 264 I C -0.170 175.996 176.117 0.083 0.000 0.984 264 I CA -0.513 60.772 61.300 -0.025 0.000 1.214 264 I CB 1.595 39.534 38.000 -0.102 0.000 1.365 264 I HN 0.551 nan 8.210 nan 0.000 0.469 265 S N 3.798 119.557 115.700 0.098 0.000 2.565 265 S HA 0.462 4.922 4.470 -0.017 0.000 0.269 265 S C -1.304 173.489 174.600 0.321 0.000 1.153 265 S CA -0.825 57.520 58.200 0.242 0.000 0.835 265 S CB 1.891 65.290 63.200 0.330 0.000 1.122 265 S HN 0.721 nan 8.310 nan 0.000 0.462 266 C N 1.927 121.415 119.300 0.314 0.000 2.482 266 C HA 0.825 5.275 4.460 -0.017 0.000 0.317 266 C C -1.387 173.691 174.990 0.146 0.000 1.197 266 C CA -0.583 58.594 59.018 0.265 0.000 1.432 266 C CB -0.020 27.828 27.740 0.180 0.000 2.062 266 C HN 0.835 nan 8.230 nan 0.000 0.471 267 F N 6.273 126.193 119.950 -0.051 0.000 2.477 267 F HA 0.684 5.203 4.527 -0.013 0.000 0.335 267 F C -0.802 174.889 175.800 -0.181 0.000 1.130 267 F CA -0.700 57.149 58.000 -0.252 0.000 0.948 267 F CB 1.078 39.868 39.000 -0.351 0.000 1.154 267 F HN 0.389 nan 8.300 nan 0.000 0.439 268 L N 6.983 127.880 121.223 -0.543 0.000 2.259 268 L HA 0.378 4.707 4.340 -0.017 0.000 0.288 268 L C -0.939 175.839 176.870 -0.153 0.000 1.051 268 L CA -0.421 54.175 54.840 -0.408 0.000 0.824 268 L CB 0.695 42.295 42.059 -0.764 0.000 1.206 268 L HN 0.502 nan 8.230 nan 0.000 0.429 269 L N 8.258 129.552 121.223 0.119 0.000 2.282 269 L HA 0.665 4.994 4.340 -0.017 0.000 0.288 269 L C -2.138 174.916 176.870 0.306 0.000 1.033 269 L CA -1.809 53.160 54.840 0.214 0.000 0.807 269 L CB 1.360 43.588 42.059 0.282 0.000 1.209 269 L HN 0.360 nan 8.230 nan 0.000 0.423 270 P HA 0.008 nan 4.420 nan 0.000 0.272 270 P C -0.544 176.933 177.300 0.296 0.000 1.230 270 P CA -0.223 63.006 63.100 0.214 0.000 0.788 270 P CB 0.374 31.894 31.700 -0.299 0.000 0.949 271 H N 3.227 122.344 119.070 0.077 0.000 3.064 271 H HA -0.013 4.533 4.556 -0.017 0.000 0.329 271 H C -1.215 173.962 175.328 -0.251 0.000 1.020 271 H CA -0.541 55.451 56.048 -0.093 0.000 1.402 271 H CB 0.489 30.184 29.762 -0.112 0.000 1.379 271 H HN 0.262 nan 8.280 nan 0.000 0.594 272 P HA 0.076 nan 4.420 nan 0.000 0.236 272 P C 0.224 177.369 177.300 -0.257 0.000 1.177 272 P CA 1.037 63.626 63.100 -0.851 0.000 0.773 272 P CB 0.517 31.396 31.700 -1.368 0.000 0.878 273 G N -0.016 108.875 108.800 0.151 0.000 2.699 273 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.686 273 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.686 273 G C 0.301 175.182 174.900 -0.030 0.000 1.301 273 G CA -0.461 44.645 45.100 0.011 0.000 0.816 273 G HN 0.133 nan 8.290 nan 0.000 0.595 274 L N 0.226 121.406 121.223 -0.072 0.000 2.191 274 L HA -0.045 4.285 4.340 -0.017 0.000 0.212 274 L C 3.050 179.875 176.870 -0.076 0.000 1.103 274 L CA 1.875 56.681 54.840 -0.057 0.000 0.769 274 L CB -0.382 41.635 42.059 -0.070 0.000 0.908 274 L HN 0.675 nan 8.230 nan 0.000 0.438 275 K N -0.215 120.136 120.400 -0.081 0.000 2.009 275 K HA -0.170 4.140 4.320 -0.017 0.000 0.210 275 K C 2.093 178.599 176.600 -0.155 0.000 1.049 275 K CA 1.482 57.741 56.287 -0.047 0.000 0.929 275 K CB -0.341 32.180 32.500 0.034 0.000 0.714 275 K HN 0.105 nan 8.250 nan 0.000 0.440 276 V N 1.040 120.693 119.914 -0.436 0.000 2.427 276 V HA -0.188 3.922 4.120 -0.017 0.000 0.248 276 V C 2.187 177.980 176.094 -0.501 0.000 1.051 276 V CA 1.888 63.734 62.300 -0.756 0.000 1.048 276 V CB -0.391 30.797 31.823 -1.059 0.000 0.666 276 V HN 0.361 nan 8.190 nan 0.000 0.456 277 A N -0.032 122.581 122.820 -0.345 0.000 2.119 277 A HA -0.082 4.228 4.320 -0.017 0.000 0.217 277 A C 1.888 179.372 177.584 -0.167 0.000 1.153 277 A CA 1.737 53.613 52.037 -0.269 0.000 0.692 277 A CB -0.393 18.542 19.000 -0.108 0.000 0.799 277 A HN 0.623 nan 8.150 nan 0.000 0.458 278 T N -3.829 110.653 114.554 -0.121 0.000 3.415 278 T HA 0.414 4.754 4.350 -0.017 0.000 0.282 278 T C -0.466 174.212 174.700 -0.036 0.000 1.007 278 T CA -0.393 61.669 62.100 -0.063 0.000 0.958 278 T CB -0.832 68.013 68.868 -0.037 0.000 1.171 278 T HN 0.262 nan 8.240 nan 0.000 0.500 279 N N 2.444 121.116 118.700 -0.046 0.000 2.594 279 N HA 0.393 5.123 4.740 -0.017 0.000 0.280 279 N C -3.011 172.507 175.510 0.013 0.000 1.156 279 N CA -1.167 51.892 53.050 0.015 0.000 0.831 279 N CB 1.963 40.504 38.487 0.090 0.000 1.379 279 N HN 0.139 nan 8.380 nan 0.000 0.536 280 P HA 0.064 nan 4.420 nan 0.000 0.274 280 P C -0.564 176.775 177.300 0.065 0.000 1.231 280 P CA 0.085 63.202 63.100 0.027 0.000 0.790 280 P CB 0.621 32.342 31.700 0.036 0.000 0.951 281 N N 1.176 119.926 118.700 0.083 0.000 2.614 281 N HA -0.223 4.506 4.740 -0.017 0.000 0.276 281 N C -1.312 174.271 175.510 0.122 0.000 1.119 281 N CA -0.028 53.081 53.050 0.099 0.000 0.742 281 N CB -0.887 37.642 38.487 0.069 0.000 0.900 281 N HN 0.421 nan 8.380 nan 0.000 0.549 282 F N 2.715 122.674 119.950 0.015 0.000 2.420 282 F HA 0.315 4.831 4.527 -0.018 0.000 0.352 282 F C 1.124 176.965 175.800 0.069 0.000 1.108 282 F CA -0.034 57.978 58.000 0.021 0.000 1.162 282 F CB 0.788 39.776 39.000 -0.021 0.000 1.118 282 F HN 0.263 nan 8.300 nan 0.000 0.510 283 D N 2.462 122.429 120.400 -0.722 0.000 2.457 283 D HA 0.199 4.829 4.640 -0.017 0.000 0.254 283 D C 1.233 177.062 176.300 -0.785 0.000 1.097 283 D CA 0.203 53.871 54.000 -0.554 0.000 0.870 283 D CB -0.811 39.843 40.800 -0.243 0.000 1.253 283 D HN 0.687 nan 8.370 nan 0.000 0.500 284 G N 0.785 108.936 108.800 -1.081 0.000 3.076 284 G HA2 -0.041 3.909 3.960 -0.017 0.000 0.248 284 G HA3 -0.041 3.909 3.960 -0.017 0.000 0.248 284 G C -0.052 174.680 174.900 -0.279 0.000 1.258 284 G CA -0.331 44.428 45.100 -0.568 0.000 0.895 284 G HN 0.169 nan 8.290 nan 0.000 0.618 285 K N -0.346 120.015 120.400 -0.066 0.000 2.436 285 K HA 0.075 4.385 4.320 -0.017 0.000 0.275 285 K C 1.508 178.154 176.600 0.078 0.000 0.999 285 K CA -0.445 55.842 56.287 -0.000 0.000 0.980 285 K CB 1.091 33.580 32.500 -0.019 0.000 0.919 285 K HN 0.367 nan 8.250 nan 0.000 0.484 286 L N 3.892 125.146 121.223 0.051 0.000 2.137 286 L HA -0.282 4.048 4.340 -0.017 0.000 0.213 286 L C 2.315 179.080 176.870 -0.176 0.000 1.085 286 L CA 1.874 56.732 54.840 0.030 0.000 0.760 286 L CB -0.240 41.800 42.059 -0.032 0.000 0.893 286 L HN 0.669 nan 8.230 nan 0.000 0.434 287 K N -0.207 119.969 120.400 -0.373 0.000 2.074 287 K HA -0.264 4.046 4.320 -0.017 0.000 0.209 287 K C 1.832 178.309 176.600 -0.206 0.000 1.048 287 K CA 2.200 58.141 56.287 -0.578 0.000 0.926 287 K CB -0.166 32.109 32.500 -0.374 0.000 0.713 287 K HN 0.548 nan 8.250 nan 0.000 0.444 288 E N 0.284 120.466 120.200 -0.030 0.000 2.285 288 E HA -0.006 4.333 4.350 -0.017 0.000 0.194 288 E C 0.272 176.905 176.600 0.054 0.000 0.997 288 E CA 0.157 56.592 56.400 0.058 0.000 0.845 288 E CB 0.059 29.850 29.700 0.153 0.000 0.782 288 E HN 0.336 nan 8.360 nan 0.000 0.491 289 I N 1.844 122.453 120.570 0.065 0.000 2.696 289 I HA -0.032 4.127 4.170 -0.017 0.000 0.284 289 I C 0.746 176.873 176.117 0.016 0.000 1.129 289 I CA -0.554 60.755 61.300 0.015 0.000 1.410 289 I CB 0.388 38.472 38.000 0.139 0.000 1.399 289 I HN -0.031 nan 8.210 nan 0.000 0.579 290 D N 3.001 123.407 120.400 0.010 0.000 2.352 290 D HA -0.054 4.576 4.640 -0.017 0.000 0.238 290 D C 0.393 176.746 176.300 0.087 0.000 1.286 290 D CA 0.246 54.269 54.000 0.039 0.000 0.923 290 D CB 0.740 41.561 40.800 0.034 0.000 1.146 290 D HN 0.422 nan 8.370 nan 0.000 0.471 291 D N -0.144 120.295 120.400 0.065 0.000 2.431 291 D HA -0.038 4.591 4.640 -0.017 0.000 0.235 291 D C 1.583 177.900 176.300 0.028 0.000 0.980 291 D CA 0.263 54.298 54.000 0.059 0.000 0.912 291 D CB -0.036 40.806 40.800 0.069 0.000 1.056 291 D HN 0.444 nan 8.370 nan 0.000 0.494 292 E N 0.400 120.603 120.200 0.004 0.000 2.097 292 E HA -0.191 4.149 4.350 -0.017 0.000 0.196 292 E C 1.938 178.475 176.600 -0.106 0.000 1.000 292 E CA 0.691 57.036 56.400 -0.091 0.000 0.804 292 E CB -0.276 29.325 29.700 -0.165 0.000 0.740 292 E HN 0.292 nan 8.360 nan 0.000 0.454 293 F N 1.893 121.759 119.950 -0.141 0.000 2.146 293 F HA -0.162 4.356 4.527 -0.014 0.000 0.298 293 F C 2.299 178.071 175.800 -0.046 0.000 1.096 293 F CA 1.539 59.485 58.000 -0.089 0.000 1.275 293 F CB -0.211 38.770 39.000 -0.031 0.000 1.008 293 F HN -0.021 nan 8.300 nan 0.000 0.480 294 I N -0.535 120.029 120.570 -0.009 0.000 2.202 294 I HA -0.209 3.951 4.170 -0.017 0.000 0.242 294 I C 2.449 178.438 176.117 -0.214 0.000 1.091 294 I CA 1.858 63.050 61.300 -0.181 0.000 1.368 294 I CB -1.166 36.773 38.000 -0.101 0.000 1.058 294 I HN 0.164 nan 8.210 nan 0.000 0.410 295 K N 1.730 122.056 120.400 -0.124 0.000 2.059 295 K HA -0.252 4.057 4.320 -0.017 0.000 0.212 295 K C 1.827 178.368 176.600 -0.099 0.000 1.050 295 K CA 2.464 58.692 56.287 -0.099 0.000 0.927 295 K CB -0.376 32.089 32.500 -0.058 0.000 0.714 295 K HN 0.467 nan 8.250 nan 0.000 0.447 296 N N 0.559 119.181 118.700 -0.130 0.000 2.409 296 N HA -0.095 4.635 4.740 -0.017 0.000 0.179 296 N C 1.743 177.247 175.510 -0.011 0.000 1.032 296 N CA 0.622 53.643 53.050 -0.047 0.000 0.898 296 N CB -0.011 38.411 38.487 -0.108 0.000 0.971 296 N HN 0.183 nan 8.380 nan 0.000 0.441 297 L N 2.070 123.158 121.223 -0.223 0.000 2.056 297 L HA -0.071 4.259 4.340 -0.017 0.000 0.207 297 L C 2.054 178.854 176.870 -0.117 0.000 1.078 297 L CA 1.660 56.335 54.840 -0.275 0.000 0.749 297 L CB -0.288 41.453 42.059 -0.530 0.000 0.901 297 L HN -0.097 nan 8.230 nan 0.000 0.433 298 K N -0.359 119.969 120.400 -0.120 0.000 2.103 298 K HA -0.185 4.125 4.320 -0.017 0.000 0.207 298 K C 2.084 178.766 176.600 0.136 0.000 1.048 298 K CA 2.099 58.392 56.287 0.012 0.000 0.930 298 K CB -0.402 32.044 32.500 -0.090 0.000 0.716 298 K HN 0.621 nan 8.250 nan 0.000 0.444 299 I N -0.959 119.652 120.570 0.067 0.000 2.333 299 I HA -0.149 4.011 4.170 -0.017 0.000 0.246 299 I C 2.122 178.231 176.117 -0.013 0.000 1.106 299 I CA 0.735 62.086 61.300 0.085 0.000 1.411 299 I CB -0.216 37.856 38.000 0.120 0.000 1.082 299 I HN -0.018 nan 8.210 nan 0.000 0.420 300 L N 1.971 123.086 121.223 -0.179 0.000 1.978 300 L HA -0.234 4.096 4.340 -0.017 0.000 0.218 300 L C 2.432 179.121 176.870 -0.301 0.000 1.075 300 L CA 2.224 56.661 54.840 -0.671 0.000 0.767 300 L CB -0.789 40.752 42.059 -0.862 0.000 0.890 300 L HN 0.296 nan 8.230 nan 0.000 0.434 301 I N -0.273 120.141 120.570 -0.259 0.000 2.127 301 I HA -0.235 3.925 4.170 -0.017 0.000 0.241 301 I C -0.108 175.667 176.117 -0.571 0.000 1.075 301 I CA 1.719 62.772 61.300 -0.410 0.000 1.334 301 I CB -1.961 35.712 38.000 -0.545 0.000 1.040 301 I HN 0.287 nan 8.210 nan 0.000 0.405 302 P HA -0.216 nan 4.420 nan 0.000 0.216 302 P C 1.338 178.543 177.300 -0.158 0.000 1.150 302 P CA 1.411 64.233 63.100 -0.465 0.000 0.843 302 P CB -0.218 31.366 31.700 -0.192 0.000 0.787 303 W N -0.078 121.066 121.300 -0.260 0.000 2.387 303 W HA -0.112 4.543 4.660 -0.008 0.000 0.272 303 W C 1.610 178.012 176.519 -0.194 0.000 1.224 303 W CA 1.358 58.594 57.345 -0.182 0.000 1.210 303 W CB -0.489 28.862 29.460 -0.182 0.000 1.125 303 W HN -0.140 nan 8.180 nan 0.000 0.572 304 L N -0.853 120.236 121.223 -0.224 0.000 2.286 304 L HA 0.066 4.396 4.340 -0.017 0.000 0.203 304 L C 1.505 178.219 176.870 -0.259 0.000 1.068 304 L CA 0.688 55.343 54.840 -0.309 0.000 0.811 304 L CB -0.304 41.629 42.059 -0.210 0.000 0.989 304 L HN -0.085 nan 8.230 nan 0.000 0.467 305 L N -0.996 120.084 121.223 -0.238 0.000 3.184 305 L HA 0.208 4.537 4.340 -0.017 0.000 0.283 305 L C 0.823 177.673 176.870 -0.033 0.000 1.218 305 L CA -0.283 54.474 54.840 -0.139 0.000 1.028 305 L CB 0.573 42.560 42.059 -0.121 0.000 1.400 305 L HN 0.088 nan 8.230 nan 0.000 0.591 306 S N -0.310 115.356 115.700 -0.057 0.000 2.579 306 S HA 0.202 4.662 4.470 -0.017 0.000 0.275 306 S C -1.652 172.931 174.600 -0.028 0.000 1.345 306 S CA -0.811 57.400 58.200 0.019 0.000 1.031 306 S CB 0.943 64.148 63.200 0.007 0.000 0.892 306 S HN -0.090 nan 8.310 nan 0.000 0.529 307 P HA -0.120 nan 4.420 nan 0.000 0.216 307 P C 1.400 178.678 177.300 -0.036 0.000 1.150 307 P CA 1.353 64.433 63.100 -0.033 0.000 0.837 307 P CB -0.007 31.676 31.700 -0.029 0.000 0.786 308 E N 0.165 120.346 120.200 -0.031 0.000 2.219 308 E HA -0.176 4.164 4.350 -0.017 0.000 0.198 308 E C 1.374 177.938 176.600 -0.060 0.000 0.998 308 E CA 1.952 58.331 56.400 -0.034 0.000 0.818 308 E CB -0.515 29.173 29.700 -0.019 0.000 0.741 308 E HN 0.298 nan 8.360 nan 0.000 0.477 309 S N -1.608 114.039 115.700 -0.088 0.000 2.687 309 S HA 0.227 4.687 4.470 -0.017 0.000 0.247 309 S C 0.475 174.993 174.600 -0.138 0.000 1.050 309 S CA -0.555 57.563 58.200 -0.137 0.000 1.063 309 S CB -0.202 62.865 63.200 -0.222 0.000 1.039 309 S HN 0.108 nan 8.310 nan 0.000 0.580 310 L N 3.056 124.217 121.223 -0.102 0.000 2.615 310 L HA 0.091 4.421 4.340 -0.017 0.000 0.284 310 L C -0.659 176.168 176.870 -0.072 0.000 1.237 310 L CA 0.462 55.253 54.840 -0.082 0.000 0.905 310 L CB -0.054 41.974 42.059 -0.052 0.000 1.149 310 L HN 0.174 nan 8.230 nan 0.000 0.499 311 D N 3.977 124.334 120.400 -0.071 0.000 2.441 311 D HA 0.332 4.961 4.640 -0.017 0.000 0.231 311 D C 0.119 176.396 176.300 -0.038 0.000 1.073 311 D CA -0.292 53.675 54.000 -0.055 0.000 0.850 311 D CB 0.937 41.700 40.800 -0.062 0.000 1.062 311 D HN 0.197 nan 8.370 nan 0.000 0.524 312 I N 0.782 121.334 120.570 -0.030 0.000 2.668 312 I HA 0.018 4.177 4.170 -0.017 0.000 0.285 312 I C 0.921 177.020 176.117 -0.030 0.000 1.168 312 I CA -0.444 60.843 61.300 -0.023 0.000 1.424 312 I CB 0.021 38.010 38.000 -0.017 0.000 1.377 312 I HN 0.103 nan 8.210 nan 0.000 0.560 313 K N 6.735 127.115 120.400 -0.034 0.000 2.453 313 K HA -0.049 4.260 4.320 -0.017 0.000 0.280 313 K C -0.151 176.407 176.600 -0.069 0.000 1.045 313 K CA 0.422 56.674 56.287 -0.058 0.000 1.059 313 K CB 0.308 32.765 32.500 -0.072 0.000 0.901 313 K HN 0.770 nan 8.250 nan 0.000 0.475 314 E N 5.056 125.209 120.200 -0.079 0.000 2.248 314 E HA 0.411 4.751 4.350 -0.017 0.000 0.267 314 E C -1.188 175.348 176.600 -0.106 0.000 0.877 314 E CA -0.797 55.558 56.400 -0.075 0.000 0.759 314 E CB 0.909 30.578 29.700 -0.051 0.000 1.182 314 E HN 0.611 nan 8.360 nan 0.000 0.418 315 I N 4.306 124.823 120.570 -0.089 0.000 2.500 315 I HA 0.252 4.412 4.170 -0.017 0.000 0.286 315 I C -0.355 175.746 176.117 -0.027 0.000 1.063 315 I CA -0.610 60.641 61.300 -0.081 0.000 1.062 315 I CB 1.582 39.532 38.000 -0.082 0.000 1.223 315 I HN 0.762 nan 8.210 nan 0.000 0.435 316 N N 4.831 123.512 118.700 -0.033 0.000 2.862 316 N HA -0.151 4.579 4.740 -0.017 0.000 0.248 316 N C 0.694 176.205 175.510 0.003 0.000 1.116 316 N CA 1.415 54.463 53.050 -0.003 0.000 0.727 316 N CB -0.893 37.604 38.487 0.016 0.000 1.083 316 N HN 1.149 nan 8.380 nan 0.000 0.555 317 G N -1.664 107.131 108.800 -0.009 0.000 2.253 317 G HA2 -0.339 3.610 3.960 -0.017 0.000 0.251 317 G HA3 -0.339 3.610 3.960 -0.017 0.000 0.251 317 G C 0.048 174.941 174.900 -0.012 0.000 0.998 317 G CA 0.438 45.534 45.100 -0.007 0.000 0.621 317 G HN 0.681 nan 8.290 nan 0.000 0.524 318 N N 0.231 118.924 118.700 -0.012 0.000 2.370 318 N HA 0.600 5.330 4.740 -0.017 0.000 0.303 318 N C -0.135 175.368 175.510 -0.013 0.000 1.103 318 N CA -0.906 52.137 53.050 -0.011 0.000 0.848 318 N CB 1.008 39.490 38.487 -0.008 0.000 1.235 318 N HN 0.001 nan 8.380 nan 0.000 0.496 319 K N 0.944 121.338 120.400 -0.010 0.000 2.180 319 K HA 0.349 4.659 4.320 -0.017 0.000 0.251 319 K C -0.625 175.976 176.600 0.002 0.000 1.014 319 K CA -0.151 56.129 56.287 -0.011 0.000 0.913 319 K CB 0.341 32.837 32.500 -0.007 0.000 1.008 319 K HN 0.351 nan 8.250 nan 0.000 0.490 320 I N 0.458 121.028 120.570 -0.000 0.000 2.493 320 I HA 0.234 4.393 4.170 -0.017 0.000 0.298 320 I C 0.259 176.400 176.117 0.039 0.000 0.998 320 I CA -0.159 61.160 61.300 0.031 0.000 1.137 320 I CB 1.648 39.644 38.000 -0.006 0.000 1.310 320 I HN 0.754 nan 8.210 nan 0.000 0.445 321 T N 1.210 115.799 114.554 0.059 0.000 2.912 321 T HA 0.228 4.567 4.350 -0.017 0.000 0.280 321 T C 1.326 176.066 174.700 0.066 0.000 0.989 321 T CA -0.512 61.617 62.100 0.049 0.000 0.995 321 T CB 0.859 69.751 68.868 0.040 0.000 1.077 321 T HN 0.619 nan 8.240 nan 0.000 0.531 322 C N 0.016 119.346 119.300 0.051 0.000 2.413 322 C HA -0.015 4.435 4.460 -0.017 0.000 0.277 322 C C 2.964 177.989 174.990 0.058 0.000 1.265 322 C CA 0.847 59.897 59.018 0.054 0.000 1.752 322 C CB -1.414 26.342 27.740 0.027 0.000 1.998 322 C HN 1.016 nan 8.230 nan 0.000 0.489 323 R N 0.679 121.205 120.500 0.044 0.000 2.066 323 R HA -0.082 4.248 4.340 -0.017 0.000 0.232 323 R C 2.352 178.683 176.300 0.053 0.000 1.131 323 R CA 1.805 57.926 56.100 0.035 0.000 0.955 323 R CB -0.682 29.632 30.300 0.023 0.000 0.851 323 R HN 0.565 nan 8.270 nan 0.000 0.432 324 G N 1.140 109.987 108.800 0.079 0.000 2.418 324 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.217 324 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.217 324 G C 1.314 176.350 174.900 0.227 0.000 1.158 324 G CA 0.564 45.730 45.100 0.110 0.000 0.771 324 G HN 0.321 nan 8.290 nan 0.000 0.545 325 L N 0.756 122.152 121.223 0.288 0.000 2.275 325 L HA 0.107 4.437 4.340 -0.017 0.000 0.215 325 L C 2.577 179.686 176.870 0.398 0.000 1.119 325 L CA 0.728 55.812 54.840 0.407 0.000 0.790 325 L CB 0.017 42.241 42.059 0.275 0.000 0.919 325 L HN 0.051 nan 8.230 nan 0.000 0.443 326 V N 0.563 120.602 119.914 0.209 0.000 3.241 326 V HA -0.179 3.931 4.120 -0.017 0.000 0.269 326 V C 1.652 177.824 176.094 0.130 0.000 1.151 326 V CA 1.772 64.143 62.300 0.118 0.000 1.158 326 V CB -0.807 31.025 31.823 0.015 0.000 0.764 326 V HN 0.772 nan 8.190 nan 0.000 0.508 327 E N -3.383 116.873 120.200 0.093 0.000 2.759 327 E HA 0.064 4.404 4.350 -0.017 0.000 0.220 327 E C 1.078 177.557 176.600 -0.201 0.000 0.974 327 E CA -0.180 56.198 56.400 -0.036 0.000 1.148 327 E CB -0.121 29.508 29.700 -0.118 0.000 1.059 327 E HN 0.520 nan 8.360 nan 0.000 0.493 328 Y N -0.268 119.993 120.300 -0.066 0.000 2.314 328 Y HA 0.105 4.645 4.550 -0.016 0.000 0.294 328 Y C 1.612 177.363 175.900 -0.249 0.000 1.119 328 Y CA 0.749 58.653 58.100 -0.327 0.000 1.179 328 Y CB 0.031 38.365 38.460 -0.211 0.000 1.025 328 Y HN 0.006 nan 8.280 nan 0.000 0.541 329 F N 0.780 120.796 119.950 0.110 0.000 2.026 329 F HA -0.278 4.237 4.527 -0.020 0.000 0.296 329 F C 2.362 178.214 175.800 0.087 0.000 1.133 329 F CA 1.774 59.855 58.000 0.135 0.000 1.188 329 F CB -0.468 38.595 39.000 0.105 0.000 0.968 329 F HN -0.179 nan 8.300 nan 0.000 0.476 330 K N -0.384 120.164 120.400 0.247 0.000 2.127 330 K HA -0.240 4.069 4.320 -0.017 0.000 0.208 330 K C 2.053 178.698 176.600 0.075 0.000 1.047 330 K CA 1.387 57.750 56.287 0.126 0.000 0.927 330 K CB -0.400 32.130 32.500 0.050 0.000 0.716 330 K HN 0.320 nan 8.250 nan 0.000 0.450 331 A N -0.391 122.415 122.820 -0.023 0.000 1.997 331 A HA -0.039 4.270 4.320 -0.017 0.000 0.212 331 A C 1.606 179.238 177.584 0.080 0.000 1.178 331 A CA 0.527 52.532 52.037 -0.053 0.000 0.698 331 A CB -0.264 18.605 19.000 -0.218 0.000 0.842 331 A HN 0.182 nan 8.150 nan 0.000 0.458 332 Y N -0.629 119.751 120.300 0.134 0.000 2.314 332 Y HA 0.032 4.570 4.550 -0.019 0.000 0.293 332 Y C 2.081 178.128 175.900 0.245 0.000 1.129 332 Y CA -0.278 57.930 58.100 0.180 0.000 1.201 332 Y CB -0.300 38.262 38.460 0.170 0.000 0.999 332 Y HN 0.193 nan 8.280 nan 0.000 0.541 333 I N 1.164 121.954 120.570 0.367 0.000 2.916 333 I HA -0.226 3.934 4.170 -0.017 0.000 0.267 333 I C 1.813 178.112 176.117 0.304 0.000 1.263 333 I CA 1.415 62.916 61.300 0.335 0.000 1.471 333 I CB -0.506 37.665 38.000 0.286 0.000 1.089 333 I HN 0.365 nan 8.210 nan 0.000 0.468 334 K N -0.387 120.155 120.400 0.237 0.000 2.276 334 K HA 0.049 4.359 4.320 -0.017 0.000 0.198 334 K C 2.107 178.797 176.600 0.150 0.000 1.052 334 K CA 0.313 56.708 56.287 0.179 0.000 0.984 334 K CB -0.167 32.409 32.500 0.128 0.000 0.836 334 K HN 0.130 nan 8.250 nan 0.000 0.490 335 I N 1.042 121.685 120.570 0.122 0.000 2.194 335 I HA -0.228 3.932 4.170 -0.017 0.000 0.246 335 I C 0.273 176.326 176.117 -0.107 0.000 1.093 335 I CA 1.326 62.602 61.300 -0.040 0.000 1.355 335 I CB 0.108 38.009 38.000 -0.165 0.000 1.046 335 I HN 0.100 nan 8.210 nan 0.000 0.413 336 Y N 0.689 121.112 120.300 0.205 0.000 2.504 336 Y HA 0.257 4.797 4.550 -0.017 0.000 0.339 336 Y C 0.838 177.027 175.900 0.482 0.000 0.974 336 Y CA -0.220 58.050 58.100 0.282 0.000 1.232 336 Y CB 0.961 39.539 38.460 0.197 0.000 1.108 336 Y HN 0.124 nan 8.280 nan 0.000 0.509 337 Q N 1.766 121.827 119.800 0.434 0.000 1.893 337 Q HA 0.178 4.507 4.340 -0.017 0.000 0.151 337 Q C 1.016 177.033 176.000 0.028 0.000 0.546 337 Q CA -0.050 55.844 55.803 0.151 0.000 0.832 337 Q CB 0.352 29.148 28.738 0.097 0.000 1.005 337 Q HN 0.752 nan 8.270 nan 0.000 0.281 338 G N 1.129 109.968 108.800 0.066 0.000 2.647 338 G HA2 -0.123 3.827 3.960 -0.017 0.000 0.234 338 G HA3 -0.123 3.827 3.960 -0.017 0.000 0.234 338 G C 0.290 175.246 174.900 0.092 0.000 1.252 338 G CA 0.185 45.313 45.100 0.048 0.000 0.846 338 G HN 0.313 nan 8.290 nan 0.000 0.589 339 E N 0.427 120.645 120.200 0.030 0.000 2.197 339 E HA -0.181 4.159 4.350 -0.017 0.000 0.205 339 E C 0.767 177.423 176.600 0.093 0.000 1.029 339 E CA 1.348 57.763 56.400 0.025 0.000 0.828 339 E CB 0.034 29.678 29.700 -0.094 0.000 0.737 339 E HN 0.667 nan 8.360 nan 0.000 0.464 340 E N 0.701 120.942 120.200 0.068 0.000 2.373 340 E HA 0.130 4.470 4.350 -0.017 0.000 0.267 340 E C -0.604 176.058 176.600 0.103 0.000 1.032 340 E CA -0.508 55.932 56.400 0.067 0.000 0.889 340 E CB 0.819 30.541 29.700 0.037 0.000 0.984 340 E HN -0.034 nan 8.360 nan 0.000 0.425 341 L N 4.256 125.535 121.223 0.094 0.000 2.418 341 L HA 0.226 4.556 4.340 -0.017 0.000 0.265 341 L C -1.799 175.078 176.870 0.011 0.000 1.143 341 L CA -1.418 53.481 54.840 0.097 0.000 0.809 341 L CB -0.162 41.961 42.059 0.106 0.000 1.124 341 L HN 0.455 nan 8.230 nan 0.000 0.456 342 P HA 0.011 nan 4.420 nan 0.000 0.269 342 P C -0.814 176.487 177.300 0.002 0.000 1.215 342 P CA -0.180 62.858 63.100 -0.103 0.000 0.780 342 P CB 0.326 31.827 31.700 -0.332 0.000 0.898 343 H N 2.835 121.883 119.070 -0.037 0.000 2.707 343 H HA 0.064 4.609 4.556 -0.018 0.000 0.359 343 H C -1.233 174.105 175.328 0.017 0.000 1.113 343 H CA -1.086 54.959 56.048 -0.005 0.000 1.422 343 H CB 0.636 30.397 29.762 -0.001 0.000 1.443 343 H HN 0.256 nan 8.280 nan 0.000 0.591 344 P HA -0.262 nan 4.420 nan 0.000 0.217 344 P C 1.080 178.561 177.300 0.303 0.000 1.162 344 P CA 1.973 65.266 63.100 0.323 0.000 0.901 344 P CB 0.177 32.058 31.700 0.302 0.000 0.793 345 K N -0.967 119.576 120.400 0.239 0.000 2.147 345 K HA -0.059 4.251 4.320 -0.017 0.000 0.205 345 K C 2.329 178.947 176.600 0.029 0.000 1.049 345 K CA 1.279 57.581 56.287 0.025 0.000 0.936 345 K CB -0.554 31.822 32.500 -0.206 0.000 0.722 345 K HN -0.073 nan 8.250 nan 0.000 0.446 346 S N 0.254 115.982 115.700 0.045 0.000 2.419 346 S HA -0.091 4.368 4.470 -0.017 0.000 0.233 346 S C 1.663 176.297 174.600 0.057 0.000 1.016 346 S CA 1.090 59.312 58.200 0.036 0.000 0.974 346 S CB -0.099 63.120 63.200 0.031 0.000 0.786 346 S HN 0.264 nan 8.310 nan 0.000 0.492 347 M N 0.346 119.991 119.600 0.074 0.000 2.067 347 M HA -0.062 4.408 4.480 -0.017 0.000 0.260 347 M C 2.111 178.545 176.300 0.223 0.000 1.069 347 M CA 1.371 56.699 55.300 0.046 0.000 1.117 347 M CB -0.431 32.094 32.600 -0.124 0.000 1.334 347 M HN 0.274 nan 8.290 nan 0.000 0.407 348 L N 0.061 121.483 121.223 0.333 0.000 2.083 348 L HA -0.266 4.064 4.340 -0.017 0.000 0.209 348 L C 2.506 179.477 176.870 0.168 0.000 1.083 348 L CA 1.729 56.754 54.840 0.307 0.000 0.752 348 L CB -0.494 41.649 42.059 0.140 0.000 0.899 348 L HN 0.486 nan 8.230 nan 0.000 0.433 349 Q N -0.890 118.970 119.800 0.099 0.000 2.119 349 Q HA -0.196 4.134 4.340 -0.017 0.000 0.201 349 Q C 2.204 178.301 176.000 0.162 0.000 0.972 349 Q CA 1.592 57.440 55.803 0.075 0.000 0.847 349 Q CB 0.042 28.801 28.738 0.034 0.000 0.903 349 Q HN 0.594 nan 8.270 nan 0.000 0.433 350 A N 0.094 123.016 122.820 0.170 0.000 1.858 350 A HA -0.219 4.090 4.320 -0.017 0.000 0.216 350 A C 2.243 179.898 177.584 0.119 0.000 1.190 350 A CA 2.176 54.314 52.037 0.169 0.000 0.617 350 A CB -1.352 17.812 19.000 0.273 0.000 0.827 350 A HN 0.561 nan 8.150 nan 0.000 0.443 351 T N -1.017 113.697 114.554 0.267 0.000 2.777 351 T HA 0.006 4.345 4.350 -0.017 0.000 0.266 351 T C 1.946 176.745 174.700 0.164 0.000 1.040 351 T CA 2.160 64.415 62.100 0.258 0.000 1.141 351 T CB -0.606 68.545 68.868 0.472 0.000 0.868 351 T HN 0.630 nan 8.240 nan 0.000 0.444 352 A N 1.605 124.540 122.820 0.192 0.000 1.849 352 A HA -0.174 4.135 4.320 -0.017 0.000 0.217 352 A C 2.239 179.923 177.584 0.166 0.000 1.202 352 A CA 2.203 54.376 52.037 0.226 0.000 0.629 352 A CB -1.212 17.975 19.000 0.311 0.000 0.834 352 A HN 0.737 nan 8.150 nan 0.000 0.447 353 E N -0.643 119.687 120.200 0.217 0.000 2.095 353 E HA -0.317 4.023 4.350 -0.017 0.000 0.212 353 E C 2.374 178.785 176.600 -0.316 0.000 1.044 353 E CA 1.436 57.826 56.400 -0.016 0.000 0.857 353 E CB -0.440 29.316 29.700 0.093 0.000 0.764 353 E HN 0.624 nan 8.360 nan 0.000 0.462 354 A N 2.009 124.627 122.820 -0.336 0.000 1.859 354 A HA -0.320 3.990 4.320 -0.017 0.000 0.217 354 A C 2.019 179.217 177.584 -0.643 0.000 1.198 354 A CA 2.016 53.671 52.037 -0.637 0.000 0.629 354 A CB -1.066 17.291 19.000 -1.070 0.000 0.830 354 A HN 0.342 nan 8.150 nan 0.000 0.446 355 N N 0.329 118.759 118.700 -0.450 0.000 2.036 355 N HA -0.254 4.476 4.740 -0.017 0.000 0.199 355 N C 1.631 177.009 175.510 -0.220 0.000 1.036 355 N CA 2.216 55.152 53.050 -0.189 0.000 0.870 355 N CB -0.653 37.851 38.487 0.029 0.000 1.055 355 N HN 0.603 nan 8.380 nan 0.000 0.436 356 N N 0.336 118.871 118.700 -0.274 0.000 2.149 356 N HA -0.161 4.569 4.740 -0.017 0.000 0.188 356 N C 1.672 176.953 175.510 -0.381 0.000 1.019 356 N CA 0.753 53.591 53.050 -0.353 0.000 0.857 356 N CB -0.161 37.955 38.487 -0.619 0.000 0.997 356 N HN 0.209 nan 8.380 nan 0.000 0.426 357 L N 0.875 121.789 121.223 -0.515 0.000 2.376 357 L HA 0.022 4.352 4.340 -0.017 0.000 0.219 357 L C 2.111 178.868 176.870 -0.188 0.000 1.133 357 L CA 0.708 55.330 54.840 -0.363 0.000 0.816 357 L CB -0.385 41.460 42.059 -0.357 0.000 0.933 357 L HN 0.051 nan 8.230 nan 0.000 0.449 358 A N -1.212 121.492 122.820 -0.194 0.000 1.935 358 A HA 0.087 4.397 4.320 -0.017 0.000 0.214 358 A C 2.436 180.001 177.584 -0.032 0.000 1.178 358 A CA 1.037 53.006 52.037 -0.112 0.000 0.640 358 A CB -0.657 18.271 19.000 -0.120 0.000 0.825 358 A HN 0.349 nan 8.150 nan 0.000 0.447 359 A N -0.382 122.421 122.820 -0.029 0.000 1.933 359 A HA -0.013 4.297 4.320 -0.017 0.000 0.218 359 A C 2.188 179.916 177.584 0.240 0.000 1.175 359 A CA 1.792 53.841 52.037 0.019 0.000 0.628 359 A CB -0.842 18.022 19.000 -0.227 0.000 0.814 359 A HN 0.344 nan 8.150 nan 0.000 0.444 360 V N -0.278 119.803 119.914 0.279 0.000 2.358 360 V HA -0.223 3.887 4.120 -0.017 0.000 0.246 360 V C 3.041 179.180 176.094 0.076 0.000 1.047 360 V CA 1.811 64.214 62.300 0.172 0.000 1.035 360 V CB -1.122 30.720 31.823 0.031 0.000 0.658 360 V HN 0.631 nan 8.190 nan 0.000 0.452 361 A N -0.781 122.062 122.820 0.037 0.000 1.851 361 A HA -0.285 4.024 4.320 -0.017 0.000 0.216 361 A C 2.427 180.038 177.584 0.045 0.000 1.195 361 A CA 2.735 54.784 52.037 0.021 0.000 0.622 361 A CB -1.247 17.753 19.000 0.001 0.000 0.831 361 A HN 0.433 nan 8.150 nan 0.000 0.444 362 T N -0.401 114.184 114.554 0.052 0.000 2.699 362 T HA -0.092 4.248 4.350 -0.017 0.000 0.268 362 T C 2.043 176.791 174.700 0.081 0.000 1.036 362 T CA 1.965 64.099 62.100 0.057 0.000 1.147 362 T CB -0.416 68.478 68.868 0.043 0.000 0.862 362 T HN 0.600 nan 8.240 nan 0.000 0.446 363 A N 1.560 124.447 122.820 0.112 0.000 1.840 363 A HA -0.037 4.272 4.320 -0.017 0.000 0.214 363 A C 2.134 179.788 177.584 0.118 0.000 1.198 363 A CA 2.000 54.113 52.037 0.127 0.000 0.608 363 A CB -0.624 18.481 19.000 0.175 0.000 0.839 363 A HN 0.612 nan 8.150 nan 0.000 0.443 364 K N -0.039 120.408 120.400 0.079 0.000 2.286 364 K HA -0.252 4.058 4.320 -0.017 0.000 0.203 364 K C 1.430 178.111 176.600 0.135 0.000 1.045 364 K CA 2.111 58.438 56.287 0.066 0.000 0.935 364 K CB -0.286 32.215 32.500 0.001 0.000 0.737 364 K HN 0.502 nan 8.250 nan 0.000 0.460 365 D N -0.313 120.154 120.400 0.112 0.000 2.149 365 D HA -0.084 4.546 4.640 -0.017 0.000 0.206 365 D C 1.504 177.882 176.300 0.130 0.000 0.967 365 D CA 1.524 55.591 54.000 0.111 0.000 0.848 365 D CB -0.016 40.826 40.800 0.070 0.000 0.998 365 D HN 0.153 nan 8.370 nan 0.000 0.474 366 T N -0.601 114.022 114.554 0.115 0.000 2.653 366 T HA -0.260 4.079 4.350 -0.017 0.000 0.268 366 T C 1.484 176.261 174.700 0.128 0.000 1.035 366 T CA 1.742 63.902 62.100 0.100 0.000 1.154 366 T CB -0.746 68.174 68.868 0.087 0.000 0.862 366 T HN 0.341 nan 8.240 nan 0.000 0.441 367 Y N 2.267 122.598 120.300 0.052 0.000 2.036 367 Y HA -0.216 4.324 4.550 -0.018 0.000 0.273 367 Y C 2.573 178.533 175.900 0.100 0.000 1.135 367 Y CA 1.971 60.111 58.100 0.066 0.000 1.106 367 Y CB -0.669 37.837 38.460 0.077 0.000 0.976 367 Y HN 0.177 nan 8.280 nan 0.000 0.483 368 N N -0.138 118.893 118.700 0.552 0.000 2.314 368 N HA -0.255 4.474 4.740 -0.017 0.000 0.191 368 N C 1.356 177.006 175.510 0.233 0.000 1.007 368 N CA 1.466 54.793 53.050 0.462 0.000 0.883 368 N CB -0.087 38.601 38.487 0.335 0.000 0.969 368 N HN 0.269 nan 8.380 nan 0.000 0.441 369 K N 0.938 121.405 120.400 0.112 0.000 2.166 369 K HA 0.135 4.445 4.320 -0.017 0.000 0.201 369 K C 1.183 177.766 176.600 -0.028 0.000 1.052 369 K CA 0.732 57.049 56.287 0.050 0.000 0.969 369 K CB 0.134 32.660 32.500 0.043 0.000 0.761 369 K HN 0.104 nan 8.250 nan 0.000 0.459 370 K N -0.008 120.344 120.400 -0.081 0.000 2.546 370 K HA 0.176 4.486 4.320 -0.017 0.000 0.198 370 K C 0.735 177.190 176.600 -0.241 0.000 1.028 370 K CA 0.273 56.477 56.287 -0.139 0.000 1.150 370 K CB 0.228 32.649 32.500 -0.131 0.000 0.876 370 K HN 0.058 nan 8.250 nan 0.000 0.508 371 M N -0.411 119.013 119.600 -0.293 0.000 2.289 371 M HA 0.014 4.484 4.480 -0.017 0.000 0.335 371 M C 0.901 176.864 176.300 -0.562 0.000 0.961 371 M CA 0.419 55.423 55.300 -0.494 0.000 1.018 371 M CB 0.833 33.004 32.600 -0.715 0.000 1.678 371 M HN 0.164 nan 8.290 nan 0.000 0.589 372 E N 0.075 120.134 120.200 -0.235 0.000 2.490 372 E HA 0.033 4.372 4.350 -0.017 0.000 0.209 372 E C 1.438 178.003 176.600 -0.059 0.000 0.971 372 E CA 0.109 56.452 56.400 -0.094 0.000 0.988 372 E CB 0.213 29.961 29.700 0.080 0.000 1.029 372 E HN 0.462 nan 8.360 nan 0.000 0.496 373 E N 1.051 121.206 120.200 -0.075 0.000 2.051 373 E HA -0.110 4.229 4.350 -0.017 0.000 0.189 373 E C 1.752 178.312 176.600 -0.067 0.000 0.979 373 E CA 0.833 57.201 56.400 -0.054 0.000 0.803 373 E CB 0.092 29.761 29.700 -0.050 0.000 0.761 373 E HN 0.257 nan 8.360 nan 0.000 0.451 374 I N 0.400 120.905 120.570 -0.108 0.000 2.406 374 I HA -0.146 4.014 4.170 -0.017 0.000 0.249 374 I C 2.019 178.071 176.117 -0.109 0.000 1.122 374 I CA 0.663 61.899 61.300 -0.107 0.000 1.431 374 I CB 0.187 38.106 38.000 -0.135 0.000 1.087 374 I HN 0.281 nan 8.210 nan 0.000 0.424 375 C N 0.554 119.763 119.300 -0.152 0.000 2.742 375 C HA 0.604 5.054 4.460 -0.017 0.000 0.283 375 C C 1.586 176.577 174.990 0.002 0.000 1.451 375 C CA -0.002 58.944 59.018 -0.121 0.000 1.785 375 C CB -2.288 25.302 27.740 -0.251 0.000 2.664 375 C HN 0.726 nan 8.230 nan 0.000 0.544 376 G N 1.842 110.650 108.800 0.013 0.000 2.632 376 G HA2 0.142 4.091 3.960 -0.017 0.000 0.322 376 G HA3 0.142 4.091 3.960 -0.017 0.000 0.322 376 G C 1.040 176.016 174.900 0.126 0.000 1.326 376 G CA 0.699 45.849 45.100 0.084 0.000 0.986 376 G HN 2.200 nan 8.290 nan 0.000 0.541 377 G N -0.541 108.383 108.800 0.207 0.000 2.566 377 G HA2 0.061 4.011 3.960 -0.017 0.000 0.280 377 G HA3 0.061 4.011 3.960 -0.017 0.000 0.280 377 G C 0.022 175.099 174.900 0.296 0.000 1.225 377 G CA 1.315 46.575 45.100 0.268 0.000 0.966 377 G HN 2.077 nan 8.290 nan 0.000 0.560 378 D N -0.266 120.216 120.400 0.137 0.000 2.351 378 D HA 0.249 4.879 4.640 -0.017 0.000 0.235 378 D C 1.192 177.524 176.300 0.054 0.000 1.331 378 D CA -0.302 53.748 54.000 0.082 0.000 0.959 378 D CB 0.286 41.123 40.800 0.063 0.000 1.432 378 D HN 0.470 nan 8.370 nan 0.000 0.544 379 K N 1.048 121.469 120.400 0.036 0.000 1.973 379 K HA 0.040 4.350 4.320 -0.017 0.000 0.210 379 K C -1.440 175.177 176.600 0.028 0.000 1.045 379 K CA 0.883 57.184 56.287 0.022 0.000 0.937 379 K CB -0.415 32.088 32.500 0.005 0.000 0.721 379 K HN 0.395 nan 8.250 nan 0.000 0.438 380 P HA 0.202 nan 4.420 nan 0.000 0.295 380 P C -1.416 175.933 177.300 0.081 0.000 1.311 380 P CA -0.867 62.265 63.100 0.053 0.000 1.050 380 P CB 0.961 32.679 31.700 0.030 0.000 1.488 381 F N 1.526 121.462 119.950 -0.023 0.000 2.375 381 F HA 0.514 5.031 4.527 -0.017 0.000 0.333 381 F C -1.134 174.654 175.800 -0.021 0.000 1.104 381 F CA -0.338 57.644 58.000 -0.030 0.000 1.149 381 F CB 0.551 39.531 39.000 -0.034 0.000 1.190 381 F HN -0.044 nan 8.300 nan 0.000 0.533 382 L N 5.104 125.683 121.223 -1.074 0.000 2.346 382 L HA 0.570 4.900 4.340 -0.017 0.000 0.274 382 L C 0.109 176.430 176.870 -0.915 0.000 1.007 382 L CA -1.037 53.376 54.840 -0.712 0.000 0.818 382 L CB 0.919 42.756 42.059 -0.369 0.000 1.284 382 L HN 0.865 nan 8.230 nan 0.000 0.424 383 A N 3.916 126.525 122.820 -0.352 0.000 2.425 383 A HA 0.461 4.770 4.320 -0.017 0.000 0.242 383 A C -1.481 176.027 177.584 -0.127 0.000 1.077 383 A CA -0.777 51.175 52.037 -0.142 0.000 0.781 383 A CB -0.192 18.806 19.000 -0.002 0.000 1.020 383 A HN 0.669 nan 8.150 nan 0.000 0.494 384 P HA -0.137 nan 4.420 nan 0.000 0.218 384 P C 0.861 178.176 177.300 0.025 0.000 1.146 384 P CA 1.769 64.865 63.100 -0.007 0.000 0.813 384 P CB 0.145 31.860 31.700 0.025 0.000 0.778 385 N N -1.032 117.677 118.700 0.016 0.000 2.305 385 N HA -0.102 4.628 4.740 -0.017 0.000 0.179 385 N C 1.108 176.628 175.510 0.017 0.000 1.019 385 N CA 1.033 54.099 53.050 0.026 0.000 0.869 385 N CB -0.272 38.227 38.487 0.022 0.000 1.000 385 N HN 0.134 nan 8.380 nan 0.000 0.431 386 D N 0.205 120.601 120.400 -0.006 0.000 2.317 386 D HA -0.105 4.524 4.640 -0.017 0.000 0.211 386 D C 1.772 178.062 176.300 -0.017 0.000 0.966 386 D CA 0.291 54.282 54.000 -0.016 0.000 0.876 386 D CB -0.355 40.429 40.800 -0.027 0.000 0.927 386 D HN 0.346 nan 8.370 nan 0.000 0.519 387 L N -0.470 120.744 121.223 -0.014 0.000 2.209 387 L HA 0.003 4.333 4.340 -0.017 0.000 0.207 387 L C 2.349 179.295 176.870 0.127 0.000 1.094 387 L CA 0.892 55.744 54.840 0.020 0.000 0.790 387 L CB -0.297 41.751 42.059 -0.019 0.000 0.932 387 L HN 0.006 nan 8.230 nan 0.000 0.447 388 Q N -0.140 119.742 119.800 0.136 0.000 2.167 388 Q HA -0.163 4.166 4.340 -0.017 0.000 0.202 388 Q C 1.749 177.787 176.000 0.065 0.000 0.970 388 Q CA 2.303 58.194 55.803 0.147 0.000 0.855 388 Q CB -0.276 28.546 28.738 0.139 0.000 0.911 388 Q HN 0.652 nan 8.270 nan 0.000 0.438 389 T N -0.485 114.088 114.554 0.032 0.000 2.701 389 T HA -0.061 4.279 4.350 -0.017 0.000 0.263 389 T C 1.758 176.447 174.700 -0.019 0.000 1.040 389 T CA 0.872 62.968 62.100 -0.006 0.000 1.147 389 T CB -0.264 68.597 68.868 -0.011 0.000 0.865 389 T HN 0.059 nan 8.240 nan 0.000 0.426 390 K N 0.791 121.186 120.400 -0.009 0.000 2.127 390 K HA -0.190 4.120 4.320 -0.017 0.000 0.208 390 K C 2.228 178.811 176.600 -0.027 0.000 1.047 390 K CA 1.996 58.264 56.287 -0.033 0.000 0.927 390 K CB -0.728 31.744 32.500 -0.046 0.000 0.716 390 K HN 0.701 nan 8.250 nan 0.000 0.450 391 H N 0.389 119.412 119.070 -0.079 0.000 2.256 391 H HA 0.003 4.549 4.556 -0.017 0.000 0.301 391 H C 2.113 177.405 175.328 -0.061 0.000 1.062 391 H CA 2.096 58.097 56.048 -0.078 0.000 1.283 391 H CB -0.603 28.995 29.762 -0.272 0.000 1.379 391 H HN 0.053 nan 8.280 nan 0.000 0.493 392 L N 0.391 121.346 121.223 -0.447 0.000 2.137 392 L HA -0.279 4.050 4.340 -0.017 0.000 0.213 392 L C 2.843 179.572 176.870 -0.235 0.000 1.085 392 L CA 1.989 56.572 54.840 -0.427 0.000 0.760 392 L CB -0.533 41.399 42.059 -0.212 0.000 0.893 392 L HN 0.642 nan 8.230 nan 0.000 0.434 393 Q N -0.744 118.968 119.800 -0.147 0.000 2.089 393 Q HA -0.191 4.139 4.340 -0.017 0.000 0.195 393 Q C 2.153 178.111 176.000 -0.069 0.000 0.963 393 Q CA 0.990 56.740 55.803 -0.090 0.000 0.834 393 Q CB -0.352 28.346 28.738 -0.066 0.000 0.906 393 Q HN 0.281 nan 8.270 nan 0.000 0.452 394 L N 1.331 122.511 121.223 -0.073 0.000 2.291 394 L HA -0.018 4.312 4.340 -0.017 0.000 0.214 394 L C 2.318 179.252 176.870 0.106 0.000 1.120 394 L CA 1.737 56.548 54.840 -0.049 0.000 0.799 394 L CB -0.548 41.393 42.059 -0.196 0.000 0.925 394 L HN 0.388 nan 8.230 nan 0.000 0.446 395 K N -0.414 120.051 120.400 0.108 0.000 2.044 395 K HA -0.164 4.145 4.320 -0.017 0.000 0.204 395 K C 1.930 178.529 176.600 -0.002 0.000 1.049 395 K CA 1.040 57.388 56.287 0.102 0.000 0.945 395 K CB -0.268 32.140 32.500 -0.154 0.000 0.724 395 K HN 0.254 nan 8.250 nan 0.000 0.440 396 E N 1.177 121.345 120.200 -0.053 0.000 2.267 396 E HA -0.237 4.103 4.350 -0.017 0.000 0.197 396 E C 1.089 177.688 176.600 -0.002 0.000 0.998 396 E CA 1.309 57.686 56.400 -0.038 0.000 0.830 396 E CB 0.102 29.771 29.700 -0.052 0.000 0.751 396 E HN 0.523 nan 8.360 nan 0.000 0.491 397 E N 0.078 120.288 120.200 0.016 0.000 2.060 397 E HA -0.027 4.313 4.350 -0.017 0.000 0.189 397 E C 2.182 178.817 176.600 0.058 0.000 0.974 397 E CA 0.915 57.332 56.400 0.029 0.000 0.808 397 E CB 0.039 29.752 29.700 0.021 0.000 0.768 397 E HN 0.147 nan 8.360 nan 0.000 0.453 398 S N 0.865 116.618 115.700 0.088 0.000 2.474 398 S HA -0.078 4.381 4.470 -0.017 0.000 0.235 398 S C 2.102 176.762 174.600 0.100 0.000 0.997 398 S CA 0.513 58.778 58.200 0.108 0.000 0.949 398 S CB 0.048 63.335 63.200 0.145 0.000 0.766 398 S HN 0.032 nan 8.310 nan 0.000 0.517 399 V N 1.442 121.394 119.914 0.062 0.000 2.446 399 V HA -0.003 4.107 4.120 -0.017 0.000 0.244 399 V C 2.524 178.686 176.094 0.114 0.000 1.039 399 V CA 1.084 63.424 62.300 0.066 0.000 1.045 399 V CB -0.345 31.481 31.823 0.005 0.000 0.681 399 V HN 0.269 nan 8.190 nan 0.000 0.459 400 K N 0.039 120.482 120.400 0.072 0.000 2.103 400 K HA -0.147 4.163 4.320 -0.017 0.000 0.207 400 K C 2.087 178.731 176.600 0.073 0.000 1.048 400 K CA 1.291 57.615 56.287 0.061 0.000 0.930 400 K CB -0.528 31.992 32.500 0.034 0.000 0.716 400 K HN 0.297 nan 8.250 nan 0.000 0.444 401 L N 0.416 121.691 121.223 0.087 0.000 2.027 401 L HA -0.085 4.244 4.340 -0.017 0.000 0.206 401 L C 2.116 179.040 176.870 0.091 0.000 1.074 401 L CA 1.427 56.313 54.840 0.077 0.000 0.745 401 L CB -1.042 41.069 42.059 0.085 0.000 0.898 401 L HN 0.093 nan 8.230 nan 0.000 0.433 402 F N 0.762 120.714 119.950 0.003 0.000 2.192 402 F HA -0.156 4.361 4.527 -0.016 0.000 0.301 402 F C 1.572 177.372 175.800 0.001 0.000 1.079 402 F CA 0.945 58.944 58.000 -0.001 0.000 1.303 402 F CB -0.049 38.949 39.000 -0.004 0.000 1.024 402 F HN 0.063 nan 8.300 nan 0.000 0.494 403 R N -0.776 119.771 120.500 0.079 0.000 2.541 403 R HA 0.429 4.758 4.340 -0.017 0.000 0.254 403 R C 0.975 177.248 176.300 -0.045 0.000 1.130 403 R CA -0.172 55.922 56.100 -0.010 0.000 1.152 403 R CB -0.371 29.970 30.300 0.069 0.000 1.222 403 R HN 0.145 nan 8.270 nan 0.000 0.579 404 G N -0.146 108.628 108.800 -0.043 0.000 2.356 404 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.296 404 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.296 404 G C -0.341 174.523 174.900 -0.060 0.000 1.022 404 G CA 0.752 45.829 45.100 -0.038 0.000 0.961 404 G HN 0.469 nan 8.290 nan 0.000 0.510 405 V N -0.420 119.431 119.914 -0.105 0.000 2.614 405 V HA 0.466 4.575 4.120 -0.017 0.000 0.281 405 V C 0.477 176.484 176.094 -0.145 0.000 1.031 405 V CA -1.254 60.974 62.300 -0.119 0.000 0.899 405 V CB 0.915 32.648 31.823 -0.149 0.000 1.037 405 V HN 0.344 nan 8.190 nan 0.000 0.456 406 K N 4.839 125.186 120.400 -0.088 0.000 2.579 406 K HA 0.040 4.350 4.320 -0.017 0.000 0.277 406 K C -0.277 176.266 176.600 -0.094 0.000 0.985 406 K CA 0.922 57.169 56.287 -0.067 0.000 1.088 406 K CB 0.312 32.794 32.500 -0.031 0.000 0.836 406 K HN 0.725 nan 8.250 nan 0.000 0.487 407 K N 2.017 122.376 120.400 -0.068 0.000 2.522 407 K HA 0.293 4.603 4.320 -0.017 0.000 0.275 407 K C 0.973 177.592 176.600 0.032 0.000 1.006 407 K CA -0.835 55.418 56.287 -0.056 0.000 0.890 407 K CB 1.330 33.749 32.500 -0.135 0.000 1.475 407 K HN 0.312 nan 8.250 nan 0.000 0.441 408 M N -0.035 119.617 119.600 0.088 0.000 2.412 408 M HA 0.067 4.537 4.480 -0.017 0.000 0.263 408 M C 1.414 177.810 176.300 0.161 0.000 1.122 408 M CA 1.315 56.688 55.300 0.121 0.000 1.179 408 M CB 0.173 32.848 32.600 0.126 0.000 1.335 408 M HN 0.858 nan 8.290 nan 0.000 0.465 409 G N 0.892 109.881 108.800 0.316 0.000 3.496 409 G HA2 0.444 4.393 3.960 -0.017 0.000 0.273 409 G HA3 0.444 4.393 3.960 -0.017 0.000 0.273 409 G C 0.604 175.648 174.900 0.240 0.000 1.279 409 G CA 0.274 45.541 45.100 0.279 0.000 1.041 409 G HN 0.634 nan 8.290 nan 0.000 0.539 410 G N 0.286 109.190 108.800 0.173 0.000 2.804 410 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.230 410 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.230 410 G C 0.715 175.712 174.900 0.160 0.000 1.386 410 G CA 0.116 45.298 45.100 0.136 0.000 0.875 410 G HN 0.332 nan 8.290 nan 0.000 0.557 411 E N 0.509 120.779 120.200 0.118 0.000 2.028 411 E HA -0.132 4.208 4.350 -0.017 0.000 0.191 411 E C 2.366 179.041 176.600 0.125 0.000 0.988 411 E CA 1.854 58.320 56.400 0.109 0.000 0.799 411 E CB -0.172 29.574 29.700 0.075 0.000 0.755 411 E HN 0.727 nan 8.360 nan 0.000 0.447 412 E N 1.097 121.369 120.200 0.119 0.000 2.118 412 E HA -0.217 4.123 4.350 -0.017 0.000 0.195 412 E C 1.809 178.514 176.600 0.174 0.000 0.992 412 E CA 0.978 57.446 56.400 0.113 0.000 0.804 412 E CB -0.682 29.072 29.700 0.089 0.000 0.741 412 E HN 0.207 nan 8.360 nan 0.000 0.458 413 F N 1.820 121.796 119.950 0.044 0.000 2.084 413 F HA -0.075 4.441 4.527 -0.018 0.000 0.296 413 F C 2.154 178.011 175.800 0.096 0.000 1.111 413 F CA 1.316 59.352 58.000 0.059 0.000 1.224 413 F CB -0.699 38.361 39.000 0.100 0.000 0.991 413 F HN -0.027 nan 8.300 nan 0.000 0.471 414 S N 0.434 116.228 115.700 0.156 0.000 2.399 414 S HA -0.177 4.283 4.470 -0.017 0.000 0.231 414 S C 2.088 176.746 174.600 0.097 0.000 1.022 414 S CA 0.856 59.161 58.200 0.174 0.000 0.983 414 S CB -0.346 63.004 63.200 0.250 0.000 0.803 414 S HN 0.339 nan 8.310 nan 0.000 0.480 415 R N 1.095 121.618 120.500 0.038 0.000 2.119 415 R HA -0.170 4.160 4.340 -0.017 0.000 0.246 415 R C 2.445 178.657 176.300 -0.147 0.000 1.146 415 R CA 1.659 57.741 56.100 -0.029 0.000 0.962 415 R CB -0.367 29.923 30.300 -0.016 0.000 0.863 415 R HN 0.493 nan 8.270 nan 0.000 0.442 416 R N -0.767 119.567 120.500 -0.277 0.000 2.091 416 R HA -0.179 4.151 4.340 -0.017 0.000 0.238 416 R C 2.038 178.053 176.300 -0.475 0.000 1.136 416 R CA 1.750 57.590 56.100 -0.433 0.000 0.959 416 R CB -0.554 29.360 30.300 -0.644 0.000 0.856 416 R HN 0.411 nan 8.270 nan 0.000 0.437 417 Y N 0.911 121.086 120.300 -0.210 0.000 2.365 417 Y HA -0.003 4.537 4.550 -0.015 0.000 0.293 417 Y C 2.396 178.030 175.900 -0.444 0.000 1.119 417 Y CA 0.251 58.203 58.100 -0.247 0.000 1.203 417 Y CB -0.068 38.307 38.460 -0.142 0.000 1.026 417 Y HN -0.013 nan 8.280 nan 0.000 0.549 418 L N 0.252 121.254 121.223 -0.368 0.000 1.989 418 L HA -0.336 3.994 4.340 -0.017 0.000 0.211 418 L C 2.110 178.786 176.870 -0.322 0.000 1.071 418 L CA 1.793 56.311 54.840 -0.536 0.000 0.749 418 L CB -0.333 41.554 42.059 -0.287 0.000 0.890 418 L HN 0.325 nan 8.230 nan 0.000 0.431 419 Q N -0.958 118.713 119.800 -0.215 0.000 2.297 419 Q HA -0.306 4.023 4.340 -0.017 0.000 0.208 419 Q C 1.989 177.898 176.000 -0.152 0.000 0.981 419 Q CA 1.651 57.358 55.803 -0.160 0.000 0.876 419 Q CB -0.123 28.536 28.738 -0.131 0.000 0.921 419 Q HN 0.617 nan 8.270 nan 0.000 0.446 420 Q N 0.493 120.195 119.800 -0.164 0.000 2.245 420 Q HA -0.117 4.213 4.340 -0.017 0.000 0.201 420 Q C 1.902 177.820 176.000 -0.136 0.000 0.955 420 Q CA 0.460 56.193 55.803 -0.117 0.000 0.870 420 Q CB 0.138 28.845 28.738 -0.052 0.000 0.945 420 Q HN 0.339 nan 8.270 nan 0.000 0.461 421 L N 0.666 121.760 121.223 -0.215 0.000 2.072 421 L HA -0.031 4.299 4.340 -0.017 0.000 0.205 421 L C 1.638 178.395 176.870 -0.188 0.000 1.079 421 L CA 1.792 56.499 54.840 -0.223 0.000 0.752 421 L CB -0.243 41.598 42.059 -0.363 0.000 0.906 421 L HN 0.182 nan 8.230 nan 0.000 0.436 422 E N -0.903 119.188 120.200 -0.181 0.000 2.047 422 E HA -0.179 4.161 4.350 -0.017 0.000 0.191 422 E C 2.226 178.763 176.600 -0.106 0.000 0.987 422 E CA 1.274 57.590 56.400 -0.140 0.000 0.799 422 E CB -0.192 29.436 29.700 -0.119 0.000 0.752 422 E HN 0.451 nan 8.360 nan 0.000 0.449 423 S N 0.615 116.257 115.700 -0.097 0.000 2.370 423 S HA -0.191 4.269 4.470 -0.017 0.000 0.226 423 S C 1.770 176.330 174.600 -0.066 0.000 1.033 423 S CA 1.267 59.426 58.200 -0.068 0.000 1.011 423 S CB -0.117 63.043 63.200 -0.066 0.000 0.852 423 S HN 0.242 nan 8.310 nan 0.000 0.457 424 E N -0.053 120.095 120.200 -0.087 0.000 2.285 424 E HA 0.054 4.394 4.350 -0.017 0.000 0.194 424 E C 1.782 178.312 176.600 -0.117 0.000 0.997 424 E CA 0.509 56.859 56.400 -0.084 0.000 0.845 424 E CB 0.005 29.659 29.700 -0.077 0.000 0.782 424 E HN 0.513 nan 8.360 nan 0.000 0.491 425 I N 1.084 121.549 120.570 -0.174 0.000 2.400 425 I HA -0.164 3.996 4.170 -0.017 0.000 0.248 425 I C 1.441 177.488 176.117 -0.116 0.000 1.109 425 I CA 0.639 61.747 61.300 -0.319 0.000 1.425 425 I CB -0.029 37.655 38.000 -0.525 0.000 1.094 425 I HN -0.036 nan 8.210 nan 0.000 0.425 426 D N 1.015 121.410 120.400 -0.008 0.000 2.263 426 D HA -0.165 4.465 4.640 -0.017 0.000 0.208 426 D C 1.956 178.312 176.300 0.093 0.000 0.971 426 D CA 1.070 55.138 54.000 0.114 0.000 0.867 426 D CB -0.043 40.809 40.800 0.085 0.000 0.929 426 D HN 0.440 nan 8.370 nan 0.000 0.492 427 E N -0.081 120.130 120.200 0.017 0.000 2.060 427 E HA 0.017 4.356 4.350 -0.017 0.000 0.189 427 E C 2.319 178.911 176.600 -0.012 0.000 0.974 427 E CA 0.004 56.400 56.400 -0.008 0.000 0.808 427 E CB 0.055 29.736 29.700 -0.031 0.000 0.768 427 E HN 0.191 nan 8.360 nan 0.000 0.453 428 L N 0.586 121.806 121.223 -0.006 0.000 2.043 428 L HA -0.256 4.073 4.340 -0.017 0.000 0.212 428 L C 2.551 179.515 176.870 0.157 0.000 1.075 428 L CA 1.566 56.422 54.840 0.026 0.000 0.752 428 L CB -0.456 41.651 42.059 0.080 0.000 0.891 428 L HN 0.286 nan 8.230 nan 0.000 0.432 429 Y N 0.380 120.730 120.300 0.084 0.000 2.193 429 Y HA -0.301 4.239 4.550 -0.018 0.000 0.285 429 Y C 2.444 178.344 175.900 0.000 0.000 1.166 429 Y CA 1.567 59.694 58.100 0.044 0.000 1.181 429 Y CB 0.046 38.270 38.460 -0.393 0.000 0.976 429 Y HN 0.065 nan 8.280 nan 0.000 0.520 430 I N 0.446 120.893 120.570 -0.204 0.000 2.286 430 I HA -0.275 3.884 4.170 -0.017 0.000 0.245 430 I C 2.472 178.488 176.117 -0.169 0.000 1.104 430 I CA 1.448 62.581 61.300 -0.280 0.000 1.397 430 I CB -0.748 37.160 38.000 -0.154 0.000 1.072 430 I HN 0.392 nan 8.210 nan 0.000 0.417 431 Q N 0.565 120.290 119.800 -0.126 0.000 2.291 431 Q HA -0.219 4.111 4.340 -0.017 0.000 0.206 431 Q C 1.887 177.823 176.000 -0.108 0.000 0.976 431 Q CA 1.635 57.352 55.803 -0.144 0.000 0.875 431 Q CB 0.006 28.613 28.738 -0.218 0.000 0.927 431 Q HN 0.583 nan 8.270 nan 0.000 0.450 432 Y N -0.137 120.142 120.300 -0.036 0.000 2.490 432 Y HA -0.002 4.537 4.550 -0.018 0.000 0.285 432 Y C 2.121 178.000 175.900 -0.034 0.000 1.117 432 Y CA 0.355 58.464 58.100 0.015 0.000 1.262 432 Y CB 0.473 38.979 38.460 0.077 0.000 1.043 432 Y HN 0.223 nan 8.280 nan 0.000 0.553 433 I N -2.859 117.697 120.570 -0.022 0.000 3.603 433 I HA 0.071 4.231 4.170 -0.017 0.000 0.297 433 I C 1.882 177.972 176.117 -0.044 0.000 1.269 433 I CA 0.458 61.700 61.300 -0.096 0.000 1.361 433 I CB 0.015 37.844 38.000 -0.286 0.000 1.063 433 I HN -0.118 nan 8.210 nan 0.000 0.448 434 K N 1.948 122.337 120.400 -0.018 0.000 1.973 434 K HA -0.247 4.063 4.320 -0.017 0.000 0.210 434 K C 2.296 178.936 176.600 0.066 0.000 1.045 434 K CA 2.198 58.492 56.287 0.011 0.000 0.937 434 K CB -0.625 31.878 32.500 0.004 0.000 0.721 434 K HN 0.512 nan 8.250 nan 0.000 0.438 435 H N 0.043 119.133 119.070 0.033 0.000 2.518 435 H HA -0.056 4.490 4.556 -0.017 0.000 0.289 435 H C 1.642 177.022 175.328 0.088 0.000 1.051 435 H CA 1.663 57.752 56.048 0.068 0.000 1.280 435 H CB -0.197 29.627 29.762 0.103 0.000 1.380 435 H HN 0.353 nan 8.280 nan 0.000 0.566 436 N N 0.734 119.438 118.700 0.007 0.000 2.039 436 N HA -0.142 4.588 4.740 -0.017 0.000 0.193 436 N C -0.357 175.152 175.510 -0.002 0.000 1.044 436 N CA 1.452 54.466 53.050 -0.059 0.000 0.847 436 N CB -0.290 38.156 38.487 -0.068 0.000 1.030 436 N HN 0.568 nan 8.380 nan 0.000 0.422 437 D N -0.496 119.952 120.400 0.080 0.000 2.232 437 D HA 0.489 5.119 4.640 -0.017 0.000 0.242 437 D C -0.465 175.890 176.300 0.093 0.000 1.093 437 D CA -0.581 53.571 54.000 0.253 0.000 0.845 437 D CB 1.317 42.274 40.800 0.262 0.000 1.124 437 D HN 0.389 nan 8.370 nan 0.000 0.467 438 S N 0.000 115.736 115.700 0.061 0.000 2.498 438 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 438 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 438 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 438 S HN 0.000 nan 8.310 nan 0.000 0.517