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 2q36_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHXXX XXXXXXKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVHR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 4 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 5 T N 1.855 116.400 114.554 -0.015 0.000 2.837 5 T HA 0.534 5.381 4.350 0.827 0.000 0.285 5 T C -0.258 174.467 174.700 0.041 0.000 0.984 5 T CA 0.547 62.629 62.100 -0.030 0.000 1.049 5 T CB 1.089 69.895 68.868 -0.103 0.000 0.947 5 T HN 0.336 nan 8.240 nan 0.000 0.472 6 T N 4.170 118.803 114.554 0.132 0.000 2.806 6 T HA 0.621 5.467 4.350 0.827 0.000 0.290 6 T C 0.228 175.109 174.700 0.301 0.000 0.966 6 T CA -0.683 61.555 62.100 0.230 0.000 1.060 6 T CB 1.105 70.137 68.868 0.274 0.000 0.927 6 T HN 0.818 nan 8.240 nan 0.000 0.485 7 A N 3.667 126.612 122.820 0.208 0.000 2.340 7 A HA 0.685 5.501 4.320 0.827 0.000 0.268 7 A C -0.017 177.660 177.584 0.155 0.000 1.100 7 A CA -0.698 51.427 52.037 0.148 0.000 0.803 7 A CB 0.164 19.315 19.000 0.252 0.000 1.043 7 A HN 0.859 nan 8.150 nan 0.000 0.488 8 L N 1.584 122.846 121.223 0.066 0.000 2.343 8 L HA 0.577 5.413 4.340 0.827 0.000 0.275 8 L C -0.659 176.218 176.870 0.013 0.000 1.056 8 L CA -0.833 53.989 54.840 -0.030 0.000 0.804 8 L CB 1.562 43.568 42.059 -0.087 0.000 1.203 8 L HN 0.386 nan 8.230 nan 0.000 0.440 9 V N 1.304 121.203 119.914 -0.025 0.000 2.487 9 V HA 0.320 4.936 4.120 0.827 0.000 0.298 9 V C -0.721 175.425 176.094 0.086 0.000 1.028 9 V CA -0.546 61.699 62.300 -0.093 0.000 0.860 9 V CB 1.874 33.360 31.823 -0.561 0.000 0.991 9 V HN 0.886 nan 8.190 nan 0.000 0.427 10 C N 4.290 123.628 119.300 0.063 0.000 2.346 10 C HA 0.622 5.578 4.460 0.827 0.000 0.326 10 C C -0.748 174.339 174.990 0.162 0.000 1.224 10 C CA -0.512 58.585 59.018 0.131 0.000 1.408 10 C CB 0.468 28.225 27.740 0.028 0.000 2.089 10 C HN 0.960 nan 8.230 nan 0.000 0.456 11 D N 4.502 125.041 120.400 0.232 0.000 2.427 11 D HA 0.279 5.415 4.640 0.827 0.000 0.226 11 D C -0.340 176.027 176.300 0.112 0.000 1.076 11 D CA 0.055 54.164 54.000 0.182 0.000 0.849 11 D CB 0.564 41.518 40.800 0.257 0.000 1.052 11 D HN 0.625 nan 8.370 nan 0.000 0.515 12 N N 3.183 121.946 118.700 0.106 0.000 2.521 12 N HA 0.341 5.577 4.740 0.827 0.000 0.236 12 N C 0.231 175.741 175.510 0.000 0.000 1.067 12 N CA -0.308 52.767 53.050 0.042 0.000 0.939 12 N CB 1.580 40.128 38.487 0.102 0.000 1.201 12 N HN 0.398 nan 8.380 nan 0.000 0.511 13 G N 0.122 108.898 108.800 -0.041 0.000 2.461 13 G HA2 0.220 4.676 3.960 0.827 0.000 0.329 13 G HA3 0.220 4.676 3.960 0.827 0.000 0.329 13 G C 0.711 175.578 174.900 -0.054 0.000 1.170 13 G CA -0.497 44.581 45.100 -0.035 0.000 0.935 13 G HN 0.336 nan 8.290 nan 0.000 0.492 14 S N 0.156 115.830 115.700 -0.044 0.000 2.383 14 S HA -0.104 4.862 4.470 0.827 0.000 0.229 14 S C 2.204 176.795 174.600 -0.014 0.000 1.030 14 S CA 1.605 59.771 58.200 -0.057 0.000 1.002 14 S CB -0.077 63.066 63.200 -0.094 0.000 0.829 14 S HN 0.817 nan 8.310 nan 0.000 0.467 15 G N -0.185 108.602 108.800 -0.021 0.000 2.727 15 G HA2 0.451 4.907 3.960 0.827 0.000 0.203 15 G HA3 0.451 4.907 3.960 0.827 0.000 0.203 15 G C 0.192 175.087 174.900 -0.009 0.000 1.117 15 G CA -0.178 44.937 45.100 0.024 0.000 0.817 15 G HN 0.330 nan 8.290 nan 0.000 0.553 16 L N 1.001 122.181 121.223 -0.073 0.000 2.401 16 L HA 0.548 5.384 4.340 0.827 0.000 0.266 16 L C -0.979 175.755 176.870 -0.226 0.000 0.991 16 L CA -1.015 53.736 54.840 -0.150 0.000 0.818 16 L CB 3.035 45.044 42.059 -0.084 0.000 1.321 16 L HN -0.218 nan 8.230 nan 0.000 0.413 17 V N 2.395 122.025 119.914 -0.474 0.000 2.407 17 V HA 0.354 4.970 4.120 0.827 0.000 0.278 17 V C -0.287 175.605 176.094 -0.336 0.000 1.037 17 V CA -0.600 61.404 62.300 -0.493 0.000 0.900 17 V CB 1.481 32.718 31.823 -0.976 0.000 0.983 17 V HN 0.566 nan 8.190 nan 0.000 0.459 18 K N 3.889 124.227 120.400 -0.103 0.000 2.307 18 K HA 0.836 5.652 4.320 0.827 0.000 0.263 18 K C -0.454 176.161 176.600 0.024 0.000 0.973 18 K CA -0.004 56.242 56.287 -0.068 0.000 0.846 18 K CB 1.939 34.464 32.500 0.041 0.000 1.100 18 K HN 0.861 nan 8.250 nan 0.000 0.438 19 A N 1.482 124.241 122.820 -0.102 0.000 2.539 19 A HA 0.945 5.761 4.320 0.827 0.000 0.296 19 A C -0.414 177.128 177.584 -0.070 0.000 1.073 19 A CA -0.145 51.934 52.037 0.069 0.000 0.700 19 A CB 1.781 20.795 19.000 0.023 0.000 1.296 19 A HN 0.706 nan 8.150 nan 0.000 0.405 20 G N -0.610 108.282 108.800 0.154 0.000 2.364 20 G HA2 0.537 4.993 3.960 0.827 0.000 0.286 20 G HA3 0.537 4.993 3.960 0.827 0.000 0.286 20 G C -1.785 173.054 174.900 -0.101 0.000 1.241 20 G CA -0.580 44.514 45.100 -0.009 0.000 0.887 20 G HN 0.689 nan 8.290 nan 0.000 0.484 21 F N 1.447 121.623 119.950 0.376 0.000 2.458 21 F HA 0.695 5.717 4.527 0.826 0.000 0.336 21 F C 0.909 176.819 175.800 0.184 0.000 1.114 21 F CA -0.330 57.790 58.000 0.199 0.000 0.987 21 F CB 2.130 41.192 39.000 0.104 0.000 1.130 21 F HN 0.656 nan 8.300 nan 0.000 0.458 22 A N 2.024 124.973 122.820 0.215 0.000 2.548 22 A HA 0.418 5.234 4.320 0.827 0.000 0.247 22 A C 1.241 178.896 177.584 0.118 0.000 1.067 22 A CA 0.977 53.054 52.037 0.067 0.000 0.757 22 A CB -0.796 18.258 19.000 0.090 0.000 0.996 22 A HN 1.580 nan 8.150 nan 0.000 0.504 23 G N 2.272 111.110 108.800 0.062 0.000 2.284 23 G HA2 -0.180 4.276 3.960 0.827 0.000 0.216 23 G HA3 -0.180 4.276 3.960 0.827 0.000 0.216 23 G C 0.031 175.012 174.900 0.135 0.000 1.009 23 G CA 0.256 45.405 45.100 0.083 0.000 0.625 23 G HN 0.790 nan 8.290 nan 0.000 0.501 24 D N 1.174 121.721 120.400 0.245 0.000 2.357 24 D HA 0.429 5.565 4.640 0.827 0.000 0.242 24 D C 1.303 177.801 176.300 0.330 0.000 1.153 24 D CA 0.336 54.504 54.000 0.280 0.000 0.918 24 D CB 0.829 41.837 40.800 0.347 0.000 1.181 24 D HN 0.344 nan 8.370 nan 0.000 0.435 25 D N -0.637 119.889 120.400 0.210 0.000 2.340 25 D HA 0.180 5.316 4.640 0.827 0.000 0.220 25 D C -0.199 176.200 176.300 0.164 0.000 1.039 25 D CA -0.200 53.911 54.000 0.185 0.000 0.866 25 D CB 0.192 41.049 40.800 0.096 0.000 0.913 25 D HN 0.275 nan 8.370 nan 0.000 0.523 26 A N 0.279 123.121 122.820 0.037 0.000 2.612 26 A HA 0.587 5.403 4.320 0.827 0.000 0.293 26 A C -2.959 174.043 177.584 -0.969 0.000 1.075 26 A CA -1.396 50.429 52.037 -0.354 0.000 0.680 26 A CB 1.283 20.081 19.000 -0.337 0.000 1.279 26 A HN -0.054 nan 8.150 nan 0.000 0.411 27 P HA 0.191 nan 4.420 nan 0.000 0.271 27 P C 0.199 177.053 177.300 -0.743 0.000 1.216 27 P CA -0.038 62.064 63.100 -1.663 0.000 0.771 27 P CB 1.092 31.869 31.700 -1.539 0.000 0.864 28 R N 2.602 122.838 120.500 -0.441 0.000 2.148 28 R HA 0.099 4.935 4.340 0.827 0.000 0.223 28 R C 0.432 176.632 176.300 -0.166 0.000 1.088 28 R CA 0.795 56.776 56.100 -0.198 0.000 0.985 28 R CB 0.056 30.350 30.300 -0.009 0.000 0.880 28 R HN 0.613 nan 8.270 nan 0.000 0.451 29 A N 0.388 123.100 122.820 -0.181 0.000 2.343 29 A HA 0.592 5.408 4.320 0.827 0.000 0.316 29 A C -1.323 176.249 177.584 -0.019 0.000 1.104 29 A CA -0.577 51.440 52.037 -0.034 0.000 0.768 29 A CB 2.009 21.038 19.000 0.050 0.000 1.213 29 A HN 0.037 nan 8.150 nan 0.000 0.456 30 V N 3.465 123.428 119.914 0.082 0.000 2.532 30 V HA 0.633 5.249 4.120 0.827 0.000 0.294 30 V C -1.095 175.109 176.094 0.184 0.000 1.036 30 V CA -0.327 62.002 62.300 0.048 0.000 0.876 30 V CB 0.558 32.387 31.823 0.011 0.000 1.012 30 V HN 0.999 nan 8.190 nan 0.000 0.432 31 F N 3.756 123.714 119.950 0.013 0.000 2.645 31 F HA 0.949 5.970 4.527 0.824 0.000 0.310 31 F C -3.244 172.560 175.800 0.006 0.000 1.102 31 F CA -3.116 54.895 58.000 0.018 0.000 0.952 31 F CB 1.482 40.510 39.000 0.045 0.000 1.326 31 F HN 0.225 nan 8.300 nan 0.000 0.456 32 P HA 0.182 nan 4.420 nan 0.000 0.271 32 P C -0.629 176.631 177.300 -0.067 0.000 1.216 32 P CA -0.238 62.858 63.100 -0.006 0.000 0.776 32 P CB 0.971 32.694 31.700 0.038 0.000 0.881 33 S N 2.864 118.489 115.700 -0.125 0.000 4.120 33 S HA 0.291 5.257 4.470 0.827 0.000 0.196 33 S C 0.358 174.833 174.600 -0.207 0.000 1.447 33 S CA -0.113 57.999 58.200 -0.146 0.000 0.939 33 S CB -1.161 61.973 63.200 -0.110 0.000 1.496 33 S HN 0.308 nan 8.310 nan 0.000 0.460 34 I N 1.244 121.683 120.570 -0.220 0.000 2.647 34 I HA 0.485 5.151 4.170 0.827 0.000 0.295 34 I C -0.754 175.246 176.117 -0.195 0.000 1.078 34 I CA -0.970 60.106 61.300 -0.373 0.000 1.048 34 I CB 2.276 40.029 38.000 -0.411 0.000 1.239 34 I HN 0.037 nan 8.210 nan 0.000 0.421 35 V N 3.613 123.411 119.914 -0.193 0.000 2.588 35 V HA 0.679 5.295 4.120 0.827 0.000 0.304 35 V C 0.177 176.225 176.094 -0.078 0.000 1.042 35 V CA -0.522 61.719 62.300 -0.100 0.000 0.877 35 V CB 1.847 33.624 31.823 -0.078 0.000 0.996 35 V HN 0.895 nan 8.190 nan 0.000 0.425 36 G N 3.897 112.692 108.800 -0.009 0.000 2.416 36 G HA2 0.721 5.177 3.960 0.827 0.000 0.324 36 G HA3 0.721 5.177 3.960 0.827 0.000 0.324 36 G C -0.750 174.203 174.900 0.089 0.000 1.194 36 G CA -0.682 44.431 45.100 0.023 0.000 0.922 36 G HN 0.594 nan 8.290 nan 0.000 0.467 37 R N 2.431 122.958 120.500 0.046 0.000 2.599 37 R HA 0.367 5.203 4.340 0.827 0.000 0.295 37 R C -2.731 173.591 176.300 0.037 0.000 0.963 37 R CA -1.787 54.344 56.100 0.052 0.000 0.883 37 R CB 2.710 33.016 30.300 0.009 0.000 1.171 37 R HN 0.316 nan 8.270 nan 0.000 0.450 38 P HA 0.036 nan 4.420 nan 0.000 0.263 38 P C 0.016 177.282 177.300 -0.057 0.000 1.195 38 P CA 0.114 63.233 63.100 0.033 0.000 0.762 38 P CB 0.582 32.330 31.700 0.080 0.000 0.799 39 R N 1.936 122.342 120.500 -0.157 0.000 2.105 39 R HA -0.103 4.733 4.340 0.827 0.000 0.239 39 R C 0.961 176.954 176.300 -0.510 0.000 1.135 39 R CA 1.252 57.127 56.100 -0.374 0.000 0.967 39 R CB -0.272 29.694 30.300 -0.557 0.000 0.861 39 R HN 0.688 nan 8.270 nan 0.000 0.442 51 D N -0.420 119.897 120.400 -0.139 0.000 2.347 51 D HA -0.051 5.085 4.640 0.827 0.000 0.215 51 D C 0.345 176.590 176.300 -0.092 0.000 0.976 51 D CA 0.474 54.427 54.000 -0.079 0.000 0.884 51 D CB 0.318 41.082 40.800 -0.060 0.000 0.915 51 D HN 0.405 nan 8.370 nan 0.000 0.526 52 S N -2.171 113.394 115.700 -0.224 0.000 2.567 52 S HA 0.612 5.578 4.470 0.827 0.000 0.270 52 S C -1.575 172.773 174.600 -0.419 0.000 1.152 52 S CA -1.129 56.967 58.200 -0.175 0.000 0.835 52 S CB 0.942 64.081 63.200 -0.103 0.000 1.115 52 S HN 0.075 nan 8.310 nan 0.000 0.459 53 Y N -0.415 119.852 120.300 -0.055 0.000 2.524 53 Y HA 0.708 5.760 4.550 0.836 0.000 0.347 53 Y C -0.442 175.384 175.900 -0.123 0.000 1.005 53 Y CA -0.959 57.094 58.100 -0.079 0.000 1.025 53 Y CB 2.232 40.649 38.460 -0.071 0.000 1.275 53 Y HN 0.704 nan 8.280 nan 0.000 0.460 54 V N 1.718 121.598 119.914 -0.056 0.000 2.815 54 V HA 0.810 5.426 4.120 0.827 0.000 0.314 54 V C 0.584 176.548 176.094 -0.216 0.000 1.064 54 V CA -0.160 62.020 62.300 -0.201 0.000 0.952 54 V CB 1.185 32.740 31.823 -0.447 0.000 1.020 54 V HN 1.101 nan 8.190 nan 0.000 0.439 55 G N 2.850 111.600 108.800 -0.084 0.000 2.611 55 G HA2 -0.291 4.165 3.960 0.827 0.000 0.301 55 G HA3 -0.291 4.165 3.960 0.827 0.000 0.301 55 G C 0.582 175.476 174.900 -0.009 0.000 1.233 55 G CA 0.707 45.825 45.100 0.031 0.000 0.993 55 G HN 0.687 nan 8.290 nan 0.000 0.553 56 D N 0.500 120.909 120.400 0.015 0.000 2.182 56 D HA -0.063 5.073 4.640 0.827 0.000 0.201 56 D C 2.095 178.383 176.300 -0.019 0.000 0.986 56 D CA 1.517 55.523 54.000 0.009 0.000 0.847 56 D CB -0.183 40.636 40.800 0.031 0.000 0.942 56 D HN 0.660 nan 8.370 nan 0.000 0.467 57 E N 0.688 120.870 120.200 -0.029 0.000 2.072 57 E HA -0.131 4.715 4.350 0.827 0.000 0.191 57 E C 2.085 178.639 176.600 -0.077 0.000 0.985 57 E CA 0.923 57.307 56.400 -0.027 0.000 0.801 57 E CB 0.051 29.779 29.700 0.046 0.000 0.750 57 E HN 0.147 nan 8.360 nan 0.000 0.452 58 A N 0.822 123.613 122.820 -0.048 0.000 1.908 58 A HA -0.268 4.548 4.320 0.827 0.000 0.218 58 A C 2.091 179.616 177.584 -0.099 0.000 1.181 58 A CA 1.748 53.742 52.037 -0.071 0.000 0.627 58 A CB -0.590 18.382 19.000 -0.046 0.000 0.818 58 A HN 0.337 nan 8.150 nan 0.000 0.445 59 Q N -0.177 119.579 119.800 -0.073 0.000 2.167 59 Q HA -0.124 4.712 4.340 0.827 0.000 0.202 59 Q C 2.410 178.377 176.000 -0.055 0.000 0.970 59 Q CA 1.621 57.391 55.803 -0.056 0.000 0.855 59 Q CB -0.168 28.553 28.738 -0.028 0.000 0.911 59 Q HN 0.883 nan 8.270 nan 0.000 0.438 60 S N 0.363 116.025 115.700 -0.063 0.000 2.428 60 S HA -0.064 4.902 4.470 0.827 0.000 0.230 60 S C 1.375 175.919 174.600 -0.092 0.000 1.014 60 S CA 0.727 58.890 58.200 -0.062 0.000 0.957 60 S CB 0.015 63.184 63.200 -0.053 0.000 0.784 60 S HN 0.198 nan 8.310 nan 0.000 0.499 61 K N 1.238 121.550 120.400 -0.146 0.000 2.437 61 K HA 0.218 5.034 4.320 0.827 0.000 0.205 61 K C 1.802 178.318 176.600 -0.140 0.000 1.026 61 K CA -0.208 55.967 56.287 -0.186 0.000 1.153 61 K CB 0.201 32.480 32.500 -0.368 0.000 0.863 61 K HN 0.511 nan 8.250 nan 0.000 0.502 62 R N 0.188 120.631 120.500 -0.095 0.000 2.170 62 R HA -0.124 4.712 4.340 0.827 0.000 0.242 62 R C 1.749 178.020 176.300 -0.049 0.000 1.145 62 R CA 1.741 57.801 56.100 -0.065 0.000 0.984 62 R CB -0.796 29.479 30.300 -0.040 0.000 0.869 62 R HN 0.133 nan 8.270 nan 0.000 0.455 63 G N 2.075 110.848 108.800 -0.044 0.000 2.471 63 G HA2 -0.124 4.332 3.960 0.827 0.000 0.219 63 G HA3 -0.124 4.332 3.960 0.827 0.000 0.219 63 G C 1.475 176.364 174.900 -0.018 0.000 1.125 63 G CA 0.824 45.909 45.100 -0.025 0.000 0.775 63 G HN 0.606 nan 8.290 nan 0.000 0.548 64 I N -3.023 117.525 120.570 -0.037 0.000 4.147 64 I HA 0.515 5.181 4.170 0.827 0.000 0.329 64 I C -0.264 175.823 176.117 -0.049 0.000 1.424 64 I CA -0.401 60.887 61.300 -0.020 0.000 1.127 64 I CB 0.342 38.339 38.000 -0.005 0.000 1.128 64 I HN -0.178 nan 8.210 nan 0.000 0.417 65 L N 0.819 122.002 121.223 -0.065 0.000 2.319 65 L HA 0.579 5.415 4.340 0.827 0.000 0.267 65 L C -0.298 176.539 176.870 -0.055 0.000 1.011 65 L CA -0.751 54.053 54.840 -0.060 0.000 0.818 65 L CB 2.180 44.197 42.059 -0.071 0.000 1.316 65 L HN -0.051 nan 8.230 nan 0.000 0.432 66 T N 2.982 117.507 114.554 -0.048 0.000 2.733 66 T HA 0.476 5.322 4.350 0.827 0.000 0.294 66 T C -0.075 174.599 174.700 -0.042 0.000 0.956 66 T CA -0.383 61.692 62.100 -0.043 0.000 0.987 66 T CB 0.364 69.206 68.868 -0.042 0.000 0.920 66 T HN 0.225 nan 8.240 nan 0.000 0.470 67 L N 4.070 125.265 121.223 -0.047 0.000 2.312 67 L HA 0.539 5.375 4.340 0.827 0.000 0.281 67 L C 0.457 177.279 176.870 -0.079 0.000 1.070 67 L CA -0.489 54.300 54.840 -0.085 0.000 0.805 67 L CB 0.816 42.817 42.059 -0.097 0.000 1.174 67 L HN 0.431 nan 8.230 nan 0.000 0.434 68 K N 2.891 123.206 120.400 -0.142 0.000 2.464 68 K HA 0.431 5.247 4.320 0.827 0.000 0.253 68 K C -1.676 174.803 176.600 -0.202 0.000 0.933 68 K CA -0.754 55.479 56.287 -0.090 0.000 0.801 68 K CB 2.464 34.931 32.500 -0.055 0.000 1.271 68 K HN 0.262 nan 8.250 nan 0.000 0.430 69 Y N 2.412 122.660 120.300 -0.087 0.000 2.385 69 Y HA 0.169 5.216 4.550 0.829 0.000 0.341 69 Y C -1.410 174.402 175.900 -0.147 0.000 0.965 69 Y CA -1.833 56.199 58.100 -0.114 0.000 1.180 69 Y CB 0.980 39.368 38.460 -0.120 0.000 1.139 69 Y HN 0.485 nan 8.280 nan 0.000 0.502 70 P HA 0.003 nan 4.420 nan 0.000 0.233 70 P C -0.122 177.050 177.300 -0.212 0.000 1.167 70 P CA 1.107 64.106 63.100 -0.168 0.000 0.770 70 P CB 0.752 32.311 31.700 -0.234 0.000 0.837 71 I N 0.631 121.115 120.570 -0.143 0.000 2.382 71 I HA 0.244 4.910 4.170 0.827 0.000 0.286 71 I C -0.023 176.013 176.117 -0.135 0.000 1.002 71 I CA -0.623 60.585 61.300 -0.153 0.000 1.135 71 I CB 1.777 39.699 38.000 -0.130 0.000 1.288 71 I HN -0.249 nan 8.210 nan 0.000 0.448 72 E N 5.748 125.852 120.200 -0.160 0.000 2.158 72 E HA 0.362 5.208 4.350 0.827 0.000 0.271 72 E C -0.593 175.886 176.600 -0.201 0.000 0.911 72 E CA -0.778 55.451 56.400 -0.285 0.000 0.767 72 E CB 0.977 30.518 29.700 -0.266 0.000 1.120 72 E HN 0.523 nan 8.360 nan 0.000 0.405 73 H N 1.817 120.853 119.070 -0.056 0.000 2.741 73 H HA -0.229 4.823 4.556 0.828 0.000 0.305 73 H C 1.079 176.412 175.328 0.008 0.000 1.169 73 H CA 1.036 57.061 56.048 -0.038 0.000 1.144 73 H CB -1.575 28.164 29.762 -0.039 0.000 1.397 73 H HN 1.115 nan 8.280 nan 0.000 0.409 74 G N -0.845 107.987 108.800 0.053 0.000 2.205 74 G HA2 -0.312 4.144 3.960 0.827 0.000 0.261 74 G HA3 -0.312 4.144 3.960 0.827 0.000 0.261 74 G C 0.207 175.134 174.900 0.046 0.000 0.980 74 G CA 0.342 45.479 45.100 0.062 0.000 0.632 74 G HN 0.429 nan 8.290 nan 0.000 0.533 75 I N 1.572 122.163 120.570 0.036 0.000 2.377 75 I HA 0.445 5.111 4.170 0.827 0.000 0.293 75 I C 0.989 177.054 176.117 -0.086 0.000 0.987 75 I CA -1.830 59.481 61.300 0.018 0.000 1.185 75 I CB 1.248 39.284 38.000 0.060 0.000 1.341 75 I HN 0.017 nan 8.210 nan 0.000 0.455 76 I N 5.690 126.161 120.570 -0.165 0.000 2.533 76 I HA 0.015 4.681 4.170 0.827 0.000 0.284 76 I C 1.320 177.106 176.117 -0.552 0.000 1.109 76 I CA 0.369 61.393 61.300 -0.459 0.000 1.412 76 I CB 0.715 38.241 38.000 -0.790 0.000 1.396 76 I HN 0.760 nan 8.210 nan 0.000 0.543 77 T N 0.565 114.821 114.554 -0.497 0.000 2.975 77 T HA 0.125 4.971 4.350 0.827 0.000 0.261 77 T C 0.449 174.923 174.700 -0.376 0.000 0.984 77 T CA -0.283 61.610 62.100 -0.346 0.000 0.911 77 T CB 0.119 68.900 68.868 -0.145 0.000 1.127 77 T HN 0.455 nan 8.240 nan 0.000 0.514 78 N N -0.077 118.338 118.700 -0.475 0.000 2.573 78 N HA 0.284 5.520 4.740 0.827 0.000 0.262 78 N C -0.591 174.726 175.510 -0.322 0.000 1.029 78 N CA -0.742 52.138 53.050 -0.283 0.000 0.882 78 N CB 0.925 39.321 38.487 -0.152 0.000 1.204 78 N HN 0.309 nan 8.380 nan 0.000 0.519 79 W N 1.682 122.993 121.300 0.017 0.000 2.453 79 W HA 0.049 5.199 4.660 0.816 0.000 0.289 79 W C 1.529 178.072 176.519 0.041 0.000 1.215 79 W CA 0.061 57.429 57.345 0.038 0.000 1.297 79 W CB 0.348 29.858 29.460 0.083 0.000 1.113 79 W HN 0.439 nan 8.180 nan 0.000 0.551 80 D N 0.433 120.967 120.400 0.224 0.000 2.097 80 D HA -0.177 4.959 4.640 0.827 0.000 0.195 80 D C 1.415 177.764 176.300 0.082 0.000 0.989 80 D CA 1.611 55.696 54.000 0.143 0.000 0.827 80 D CB -0.580 40.277 40.800 0.095 0.000 0.966 80 D HN 0.102 nan 8.370 nan 0.000 0.456 81 D N -0.301 120.108 120.400 0.015 0.000 2.183 81 D HA -0.085 5.051 4.640 0.827 0.000 0.203 81 D C 1.931 178.182 176.300 -0.082 0.000 0.969 81 D CA 0.362 54.341 54.000 -0.035 0.000 0.842 81 D CB -0.164 40.592 40.800 -0.074 0.000 0.957 81 D HN 0.092 nan 8.370 nan 0.000 0.484 82 M N 0.765 120.275 119.600 -0.149 0.000 2.175 82 M HA -0.081 4.895 4.480 0.827 0.000 0.264 82 M C 1.643 177.810 176.300 -0.222 0.000 1.063 82 M CA 1.410 56.487 55.300 -0.372 0.000 1.119 82 M CB -0.084 32.177 32.600 -0.564 0.000 1.377 82 M HN -0.094 nan 8.290 nan 0.000 0.415 83 E N -0.341 119.963 120.200 0.173 0.000 2.118 83 E HA -0.246 4.600 4.350 0.827 0.000 0.195 83 E C 1.936 178.837 176.600 0.501 0.000 0.992 83 E CA 1.373 58.093 56.400 0.532 0.000 0.804 83 E CB -0.162 29.784 29.700 0.411 0.000 0.741 83 E HN 0.562 nan 8.360 nan 0.000 0.458 84 K N 0.342 120.889 120.400 0.246 0.000 2.097 84 K HA -0.078 4.738 4.320 0.827 0.000 0.205 84 K C 2.187 178.934 176.600 0.245 0.000 1.050 84 K CA 0.754 57.173 56.287 0.220 0.000 0.938 84 K CB -0.060 32.487 32.500 0.079 0.000 0.718 84 K HN 0.142 nan 8.250 nan 0.000 0.442 85 I N -0.051 120.586 120.570 0.112 0.000 2.179 85 I HA -0.280 4.386 4.170 0.827 0.000 0.242 85 I C 2.151 178.388 176.117 0.201 0.000 1.088 85 I CA 1.157 62.525 61.300 0.114 0.000 1.357 85 I CB -0.220 37.719 38.000 -0.101 0.000 1.051 85 I HN 0.310 nan 8.210 nan 0.000 0.409 86 W N 0.346 121.718 121.300 0.119 0.000 2.381 86 W HA -0.185 4.958 4.660 0.805 0.000 0.301 86 W C 2.673 179.073 176.519 -0.199 0.000 1.205 86 W CA 1.190 58.408 57.345 -0.212 0.000 1.285 86 W CB -1.408 27.898 29.460 -0.257 0.000 1.133 86 W HN 0.332 nan 8.180 nan 0.000 0.521 87 H N -0.625 118.715 119.070 0.450 0.000 2.319 87 H HA -0.230 4.782 4.556 0.759 0.000 0.299 87 H C 2.148 177.737 175.328 0.435 0.000 1.092 87 H CA 2.458 58.884 56.048 0.631 0.000 1.302 87 H CB -0.417 29.734 29.762 0.649 0.000 1.373 87 H HN 0.205 nan 8.280 nan 0.000 0.497 88 H N -0.022 119.236 119.070 0.313 0.000 2.387 88 H HA -0.070 4.980 4.556 0.824 0.000 0.299 88 H C 2.049 177.342 175.328 -0.059 0.000 1.090 88 H CA 2.249 58.359 56.048 0.103 0.000 1.332 88 H CB -0.075 29.673 29.762 -0.024 0.000 1.386 88 H HN 0.218 nan 8.280 nan 0.000 0.516 89 T N 0.233 114.728 114.554 -0.098 0.000 2.674 89 T HA -0.127 4.720 4.350 0.827 0.000 0.265 89 T C 1.535 176.037 174.700 -0.329 0.000 1.039 89 T CA 1.575 63.541 62.100 -0.223 0.000 1.150 89 T CB -0.425 68.354 68.868 -0.147 0.000 0.864 89 T HN 0.181 nan 8.240 nan 0.000 0.427 90 F N 0.295 120.090 119.950 -0.257 0.000 2.051 90 F HA 0.034 5.067 4.527 0.843 0.000 0.296 90 F C 2.213 177.743 175.800 -0.450 0.000 1.122 90 F CA 0.784 58.514 58.000 -0.450 0.000 1.201 90 F CB -1.105 37.463 39.000 -0.719 0.000 0.978 90 F HN 0.175 nan 8.300 nan 0.000 0.472 91 Y N -0.281 119.995 120.300 -0.041 0.000 2.286 91 Y HA -0.076 4.662 4.550 0.313 0.000 0.293 91 Y C 2.150 177.981 175.900 -0.115 0.000 1.124 91 Y CA 1.051 59.093 58.100 -0.097 0.000 1.178 91 Y CB -0.546 37.795 38.460 -0.198 0.000 1.010 91 Y HN 0.033 nan 8.280 nan 0.000 0.536 92 N N -0.867 117.775 118.700 -0.097 0.000 2.508 92 N HA -0.055 5.181 4.740 0.827 0.000 0.186 92 N C 1.608 176.946 175.510 -0.287 0.000 1.034 92 N CA 0.774 53.699 53.050 -0.208 0.000 0.885 92 N CB -0.172 38.119 38.487 -0.327 0.000 1.135 92 N HN 0.241 nan 8.380 nan 0.000 0.435 93 E N 1.008 120.934 120.200 -0.456 0.000 2.046 93 E HA 0.045 4.891 4.350 0.827 0.000 0.190 93 E C 1.816 178.330 176.600 -0.143 0.000 0.982 93 E CA 0.704 56.918 56.400 -0.309 0.000 0.800 93 E CB 0.074 29.572 29.700 -0.336 0.000 0.756 93 E HN 0.319 nan 8.360 nan 0.000 0.449 94 L N -0.344 120.798 121.223 -0.135 0.000 2.556 94 L HA 0.191 5.027 4.340 0.827 0.000 0.226 94 L C 0.427 177.327 176.870 0.051 0.000 1.089 94 L CA -0.179 54.636 54.840 -0.041 0.000 0.864 94 L CB 0.242 42.187 42.059 -0.190 0.000 1.067 94 L HN -0.043 nan 8.230 nan 0.000 0.477 95 R N 1.155 121.653 120.500 -0.003 0.000 3.333 95 R HA -0.130 4.706 4.340 0.827 0.000 0.256 95 R C -0.454 175.877 176.300 0.052 0.000 1.010 95 R CA 0.697 56.819 56.100 0.037 0.000 0.680 95 R CB -2.291 28.038 30.300 0.049 0.000 1.102 95 R HN 0.345 nan 8.270 nan 0.000 0.440 96 V N -3.618 116.291 119.914 -0.008 0.000 3.096 96 V HA 0.953 5.569 4.120 0.827 0.000 0.319 96 V C 0.259 176.280 176.094 -0.121 0.000 1.103 96 V CA -0.584 61.717 62.300 0.002 0.000 1.016 96 V CB 2.415 34.193 31.823 -0.075 0.000 1.090 96 V HN 0.255 nan 8.190 nan 0.000 0.449 97 A N 2.185 124.989 122.820 -0.027 0.000 2.256 97 A HA 0.752 5.568 4.320 0.827 0.000 0.317 97 A C -1.367 176.113 177.584 -0.174 0.000 1.318 97 A CA -1.674 50.296 52.037 -0.112 0.000 0.894 97 A CB 0.746 19.755 19.000 0.015 0.000 1.165 97 A HN 0.781 nan 8.150 nan 0.000 0.525 98 P HA -0.214 nan 4.420 nan 0.000 0.219 98 P C 0.988 178.092 177.300 -0.326 0.000 1.146 98 P CA 1.274 63.960 63.100 -0.691 0.000 0.808 98 P CB 0.200 31.060 31.700 -1.399 0.000 0.779 99 E N 0.797 120.882 120.200 -0.191 0.000 2.472 99 E HA -0.164 4.682 4.350 0.827 0.000 0.200 99 E C 0.994 177.513 176.600 -0.135 0.000 1.046 99 E CA 0.943 57.272 56.400 -0.118 0.000 0.871 99 E CB -0.587 29.082 29.700 -0.051 0.000 0.806 99 E HN 0.405 nan 8.360 nan 0.000 0.533 100 E N -0.082 120.010 120.200 -0.180 0.000 2.498 100 E HA 0.100 4.946 4.350 0.827 0.000 0.203 100 E C -0.166 176.113 176.600 -0.534 0.000 1.013 100 E CA -0.009 56.194 56.400 -0.329 0.000 0.927 100 E CB 0.357 29.832 29.700 -0.376 0.000 1.012 100 E HN 0.312 nan 8.360 nan 0.000 0.482 101 H N 0.550 119.518 119.070 -0.169 0.000 2.609 101 H HA 0.280 5.325 4.556 0.815 0.000 0.344 101 H C -2.560 172.604 175.328 -0.274 0.000 1.040 101 H CA -2.482 53.461 56.048 -0.175 0.000 1.216 101 H CB 1.540 31.240 29.762 -0.104 0.000 1.529 101 H HN -0.093 nan 8.280 nan 0.000 0.519 102 P HA 0.020 nan 4.420 nan 0.000 0.266 102 P C -0.353 176.696 177.300 -0.419 0.000 1.195 102 P CA 0.229 62.942 63.100 -0.646 0.000 0.768 102 P CB 0.620 31.494 31.700 -1.377 0.000 0.838 103 T N 3.564 117.958 114.554 -0.267 0.000 2.847 103 T HA 0.387 5.234 4.350 0.827 0.000 0.291 103 T C -0.655 174.200 174.700 0.259 0.000 0.998 103 T CA -0.402 61.699 62.100 0.003 0.000 0.967 103 T CB 0.505 69.347 68.868 -0.043 0.000 0.954 103 T HN 0.139 nan 8.240 nan 0.000 0.441 104 L N 5.531 126.965 121.223 0.353 0.000 2.257 104 L HA 0.611 5.447 4.340 0.827 0.000 0.290 104 L C -1.104 175.854 176.870 0.147 0.000 1.044 104 L CA -0.294 54.758 54.840 0.354 0.000 0.810 104 L CB 0.070 42.284 42.059 0.257 0.000 1.193 104 L HN 0.580 nan 8.230 nan 0.000 0.425 105 L N 3.895 125.200 121.223 0.138 0.000 2.334 105 L HA 0.669 5.505 4.340 0.827 0.000 0.272 105 L C 0.378 177.318 176.870 0.117 0.000 1.020 105 L CA -0.730 54.165 54.840 0.093 0.000 0.812 105 L CB 2.034 44.121 42.059 0.047 0.000 1.264 105 L HN 0.722 nan 8.230 nan 0.000 0.439 106 T N -1.297 113.328 114.554 0.118 0.000 2.918 106 T HA 0.656 5.502 4.350 0.827 0.000 0.286 106 T C -0.653 174.115 174.700 0.113 0.000 1.026 106 T CA -0.725 61.432 62.100 0.095 0.000 1.031 106 T CB 2.063 70.971 68.868 0.067 0.000 1.046 106 T HN 0.759 nan 8.240 nan 0.000 0.479 107 E N 0.874 121.122 120.200 0.081 0.000 2.393 107 E HA 0.681 5.527 4.350 0.827 0.000 0.273 107 E C -0.877 175.740 176.600 0.028 0.000 0.918 107 E CA -1.617 54.832 56.400 0.081 0.000 0.773 107 E CB 1.724 31.483 29.700 0.098 0.000 1.275 107 E HN 0.854 nan 8.360 nan 0.000 0.451 108 A N 1.932 124.764 122.820 0.020 0.000 2.322 108 A HA 0.512 5.328 4.320 0.827 0.000 0.269 108 A C -2.271 175.236 177.584 -0.129 0.000 1.094 108 A CA -1.417 50.590 52.037 -0.050 0.000 0.807 108 A CB -0.295 18.716 19.000 0.017 0.000 1.047 108 A HN 0.509 nan 8.150 nan 0.000 0.487 109 P HA 0.203 nan 4.420 nan 0.000 0.267 109 P C 0.089 177.266 177.300 -0.204 0.000 1.200 109 P CA 0.374 63.276 63.100 -0.328 0.000 0.772 109 P CB 0.130 31.467 31.700 -0.605 0.000 0.855 110 L N -2.145 119.033 121.223 -0.076 0.000 4.040 110 L HA -0.272 4.564 4.340 0.827 0.000 0.410 110 L C 0.433 177.324 176.870 0.035 0.000 1.187 110 L CA -0.007 54.833 54.840 -0.000 0.000 0.956 110 L CB -2.131 39.946 42.059 0.029 0.000 2.022 110 L HN 0.476 nan 8.230 nan 0.000 0.897 111 N N 1.935 120.658 118.700 0.039 0.000 2.468 111 N HA 0.301 5.537 4.740 0.827 0.000 0.265 111 N C -2.044 173.526 175.510 0.100 0.000 1.199 111 N CA -1.058 52.041 53.050 0.083 0.000 0.928 111 N CB 0.751 39.296 38.487 0.096 0.000 1.059 111 N HN -0.028 nan 8.380 nan 0.000 0.467 112 P HA 0.009 nan 4.420 nan 0.000 0.266 112 P C 0.439 177.821 177.300 0.138 0.000 1.195 112 P CA 0.000 63.166 63.100 0.109 0.000 0.768 112 P CB 0.598 32.370 31.700 0.120 0.000 0.838 113 K N 2.190 122.652 120.400 0.105 0.000 2.044 113 K HA -0.238 4.578 4.320 0.827 0.000 0.210 113 K C 1.931 178.678 176.600 0.246 0.000 1.049 113 K CA 2.065 58.457 56.287 0.175 0.000 0.927 113 K CB -0.618 31.840 32.500 -0.071 0.000 0.713 113 K HN 0.509 nan 8.250 nan 0.000 0.443 114 A N 1.911 124.825 122.820 0.157 0.000 1.940 114 A HA -0.239 4.577 4.320 0.827 0.000 0.219 114 A C 1.989 179.653 177.584 0.134 0.000 1.176 114 A CA 1.729 53.844 52.037 0.131 0.000 0.631 114 A CB -0.604 18.456 19.000 0.100 0.000 0.814 114 A HN 0.331 nan 8.150 nan 0.000 0.446 115 N N -0.265 118.559 118.700 0.206 0.000 2.142 115 N HA -0.164 5.072 4.740 0.827 0.000 0.186 115 N C 1.975 177.655 175.510 0.283 0.000 1.023 115 N CA 1.505 54.751 53.050 0.326 0.000 0.852 115 N CB -0.276 38.429 38.487 0.363 0.000 0.998 115 N HN 0.587 nan 8.380 nan 0.000 0.424 116 R N 0.925 121.560 120.500 0.225 0.000 2.115 116 R HA -0.027 4.809 4.340 0.827 0.000 0.230 116 R C 1.861 178.208 176.300 0.078 0.000 1.111 116 R CA 1.287 57.487 56.100 0.166 0.000 0.976 116 R CB 0.064 30.456 30.300 0.153 0.000 0.870 116 R HN 0.325 nan 8.270 nan 0.000 0.445 117 E N -0.146 120.095 120.200 0.069 0.000 2.106 117 E HA -0.209 4.637 4.350 0.827 0.000 0.192 117 E C 1.743 178.337 176.600 -0.011 0.000 0.984 117 E CA 1.022 57.438 56.400 0.028 0.000 0.806 117 E CB 0.073 29.813 29.700 0.066 0.000 0.750 117 E HN 0.053 nan 8.360 nan 0.000 0.458 118 K N 1.056 121.385 120.400 -0.118 0.000 2.097 118 K HA -0.073 4.743 4.320 0.827 0.000 0.205 118 K C 1.869 178.332 176.600 -0.228 0.000 1.050 118 K CA 1.258 57.332 56.287 -0.355 0.000 0.938 118 K CB -0.067 31.882 32.500 -0.918 0.000 0.718 118 K HN 0.047 nan 8.250 nan 0.000 0.442 119 M N -0.302 119.292 119.600 -0.010 0.000 2.117 119 M HA -0.151 4.826 4.480 0.827 0.000 0.262 119 M C 1.929 178.234 176.300 0.007 0.000 1.065 119 M CA 2.046 57.465 55.300 0.199 0.000 1.114 119 M CB -0.515 32.270 32.600 0.309 0.000 1.361 119 M HN 0.087 nan 8.290 nan 0.000 0.408 120 T N -0.081 114.469 114.554 -0.006 0.000 2.708 120 T HA -0.231 4.616 4.350 0.827 0.000 0.266 120 T C 1.741 176.403 174.700 -0.063 0.000 1.037 120 T CA 1.607 63.687 62.100 -0.033 0.000 1.146 120 T CB -0.291 68.621 68.868 0.074 0.000 0.865 120 T HN 0.469 nan 8.240 nan 0.000 0.435 121 Q N 0.322 120.126 119.800 0.006 0.000 2.050 121 Q HA -0.090 4.746 4.340 0.827 0.000 0.202 121 Q C 2.298 178.294 176.000 -0.006 0.000 0.980 121 Q CA 1.474 57.295 55.803 0.030 0.000 0.840 121 Q CB -0.315 28.475 28.738 0.086 0.000 0.898 121 Q HN 0.523 nan 8.270 nan 0.000 0.424 122 I N 0.188 120.772 120.570 0.023 0.000 2.163 122 I HA -0.322 4.344 4.170 0.827 0.000 0.243 122 I C 2.434 178.599 176.117 0.080 0.000 1.085 122 I CA 0.914 62.273 61.300 0.098 0.000 1.347 122 I CB -0.271 37.921 38.000 0.320 0.000 1.044 122 I HN 0.374 nan 8.210 nan 0.000 0.408 123 M N -0.238 119.340 119.600 -0.037 0.000 2.082 123 M HA -0.229 4.747 4.480 0.827 0.000 0.258 123 M C 2.402 178.569 176.300 -0.221 0.000 1.069 123 M CA 2.123 57.337 55.300 -0.143 0.000 1.102 123 M CB -1.206 31.124 32.600 -0.450 0.000 1.336 123 M HN 0.138 nan 8.290 nan 0.000 0.404 124 F N 0.332 120.154 119.950 -0.213 0.000 2.187 124 F HA -0.087 4.937 4.527 0.829 0.000 0.295 124 F C 2.429 178.136 175.800 -0.155 0.000 1.091 124 F CA 1.148 58.979 58.000 -0.282 0.000 1.308 124 F CB -0.589 37.980 39.000 -0.719 0.000 1.030 124 F HN 0.278 nan 8.300 nan 0.000 0.487 125 E N -1.335 118.899 120.200 0.056 0.000 2.250 125 E HA -0.043 4.803 4.350 0.827 0.000 0.192 125 E C 1.834 178.429 176.600 -0.010 0.000 0.986 125 E CA 1.253 57.688 56.400 0.059 0.000 0.849 125 E CB -0.032 29.720 29.700 0.087 0.000 0.797 125 E HN 0.248 nan 8.360 nan 0.000 0.482 126 T N -0.198 114.304 114.554 -0.087 0.000 3.021 126 T HA 0.059 4.905 4.350 0.827 0.000 0.245 126 T C 0.923 175.403 174.700 -0.368 0.000 1.028 126 T CA 0.420 62.360 62.100 -0.267 0.000 1.139 126 T CB 0.065 68.680 68.868 -0.421 0.000 0.884 126 T HN 0.028 nan 8.240 nan 0.000 0.457 127 F N 1.484 121.458 119.950 0.040 0.000 2.695 127 F HA 0.396 5.281 4.527 0.598 0.000 0.303 127 F C 0.890 176.622 175.800 -0.112 0.000 1.091 127 F CA -0.628 57.350 58.000 -0.037 0.000 1.300 127 F CB -0.332 38.596 39.000 -0.120 0.000 1.071 127 F HN -0.012 nan 8.300 nan 0.000 0.578 128 N N 1.043 119.777 118.700 0.056 0.000 2.727 128 N HA -0.155 5.081 4.740 0.827 0.000 0.249 128 N C -0.209 175.301 175.510 -0.000 0.000 1.048 128 N CA 0.851 53.930 53.050 0.048 0.000 0.714 128 N CB -1.586 36.927 38.487 0.042 0.000 0.959 128 N HN 0.236 nan 8.380 nan 0.000 0.544 129 V N -1.615 118.245 119.914 -0.089 0.000 2.843 129 V HA 0.213 4.829 4.120 0.827 0.000 0.305 129 V C -0.555 175.520 176.094 -0.031 0.000 1.065 129 V CA -0.834 61.358 62.300 -0.179 0.000 1.116 129 V CB 0.900 32.508 31.823 -0.358 0.000 0.968 129 V HN -0.031 nan 8.190 nan 0.000 0.487 130 P HA 0.235 nan 4.420 nan 0.000 0.224 130 P C 0.298 177.661 177.300 0.106 0.000 1.157 130 P CA 1.531 64.644 63.100 0.022 0.000 0.799 130 P CB 0.398 32.047 31.700 -0.084 0.000 0.809 131 A N -0.898 121.911 122.820 -0.019 0.000 2.599 131 A HA 0.736 5.552 4.320 0.827 0.000 0.294 131 A C -1.081 176.449 177.584 -0.090 0.000 1.055 131 A CA -0.555 51.518 52.037 0.060 0.000 0.683 131 A CB 0.914 19.884 19.000 -0.049 0.000 1.278 131 A HN 0.072 nan 8.150 nan 0.000 0.412 132 M N -0.210 119.500 119.600 0.184 0.000 2.880 132 M HA 0.893 5.870 4.480 0.827 0.000 0.269 132 M C -1.153 175.495 176.300 0.580 0.000 1.248 132 M CA -0.651 54.812 55.300 0.272 0.000 0.821 132 M CB 1.227 33.728 32.600 -0.165 0.000 1.650 132 M HN 1.187 nan 8.290 nan 0.000 0.479 133 Y N -0.615 119.895 120.300 0.349 0.000 2.558 133 Y HA 0.759 5.804 4.550 0.824 0.000 0.333 133 Y C -2.141 173.844 175.900 0.142 0.000 1.125 133 Y CA -0.921 57.315 58.100 0.226 0.000 1.039 133 Y CB 1.998 40.561 38.460 0.172 0.000 1.331 133 Y HN 0.750 nan 8.280 nan 0.000 0.456 134 V N 4.586 124.410 119.914 -0.151 0.000 2.409 134 V HA 0.890 5.506 4.120 0.827 0.000 0.291 134 V C -0.430 175.683 176.094 0.032 0.000 1.020 134 V CA -0.335 61.961 62.300 -0.006 0.000 0.848 134 V CB 1.063 32.862 31.823 -0.040 0.000 0.990 134 V HN 0.861 nan 8.190 nan 0.000 0.430 135 A N 5.267 128.201 122.820 0.190 0.000 2.380 135 A HA 0.880 5.696 4.320 0.827 0.000 0.315 135 A C -0.582 177.043 177.584 0.067 0.000 1.101 135 A CA -0.752 51.401 52.037 0.195 0.000 0.771 135 A CB 1.002 20.118 19.000 0.193 0.000 1.287 135 A HN 0.775 nan 8.150 nan 0.000 0.436 136 I N 2.000 122.583 120.570 0.021 0.000 2.471 136 I HA 0.015 4.681 4.170 0.827 0.000 0.286 136 I C 1.368 177.441 176.117 -0.075 0.000 1.079 136 I CA 0.035 61.316 61.300 -0.031 0.000 1.398 136 I CB 1.143 39.112 38.000 -0.052 0.000 1.403 136 I HN 0.905 nan 8.210 nan 0.000 0.530 137 Q N 4.644 124.409 119.800 -0.059 0.000 2.045 137 Q HA -0.246 4.590 4.340 0.827 0.000 0.206 137 Q C 2.290 178.234 176.000 -0.094 0.000 0.991 137 Q CA 2.272 58.041 55.803 -0.055 0.000 0.851 137 Q CB -0.181 28.546 28.738 -0.020 0.000 0.911 137 Q HN 0.911 nan 8.270 nan 0.000 0.418 138 A N 0.155 122.913 122.820 -0.104 0.000 1.940 138 A HA -0.157 4.659 4.320 0.827 0.000 0.219 138 A C 2.332 179.803 177.584 -0.188 0.000 1.176 138 A CA 1.460 53.429 52.037 -0.112 0.000 0.631 138 A CB -0.704 18.240 19.000 -0.094 0.000 0.814 138 A HN 0.236 nan 8.150 nan 0.000 0.446 139 V N 0.179 119.939 119.914 -0.257 0.000 2.343 139 V HA -0.252 4.364 4.120 0.827 0.000 0.247 139 V C 2.544 178.174 176.094 -0.773 0.000 1.051 139 V CA 1.860 63.873 62.300 -0.477 0.000 1.036 139 V CB -0.763 30.795 31.823 -0.442 0.000 0.654 139 V HN 0.579 nan 8.190 nan 0.000 0.451 140 L N -0.276 120.651 121.223 -0.493 0.000 2.042 140 L HA -0.176 4.660 4.340 0.827 0.000 0.210 140 L C 2.659 179.407 176.870 -0.204 0.000 1.076 140 L CA 1.744 56.376 54.840 -0.346 0.000 0.749 140 L CB -0.780 41.180 42.059 -0.165 0.000 0.893 140 L HN 0.303 nan 8.230 nan 0.000 0.432 141 S N 0.133 115.744 115.700 -0.149 0.000 2.370 141 S HA -0.207 4.760 4.470 0.827 0.000 0.226 141 S C 1.862 176.425 174.600 -0.062 0.000 1.033 141 S CA 1.437 59.597 58.200 -0.067 0.000 1.011 141 S CB -0.361 62.811 63.200 -0.048 0.000 0.852 141 S HN 0.238 nan 8.310 nan 0.000 0.457 142 L N 0.844 121.987 121.223 -0.132 0.000 2.017 142 L HA -0.102 4.734 4.340 0.827 0.000 0.208 142 L C 1.984 178.879 176.870 0.042 0.000 1.073 142 L CA 1.813 56.611 54.840 -0.070 0.000 0.745 142 L CB -0.886 41.101 42.059 -0.120 0.000 0.894 142 L HN 0.243 nan 8.230 nan 0.000 0.432 143 Y N 0.086 120.344 120.300 -0.070 0.000 2.151 143 Y HA -0.217 4.829 4.550 0.826 0.000 0.284 143 Y C 2.618 178.478 175.900 -0.065 0.000 1.166 143 Y CA 0.787 58.834 58.100 -0.088 0.000 1.163 143 Y CB -1.717 36.661 38.460 -0.136 0.000 0.974 143 Y HN 0.322 nan 8.280 nan 0.000 0.511 144 A N -0.427 122.457 122.820 0.108 0.000 2.125 144 A HA -0.113 4.703 4.320 0.827 0.000 0.219 144 A C 2.211 179.827 177.584 0.055 0.000 1.156 144 A CA 1.592 53.668 52.037 0.065 0.000 0.671 144 A CB -0.850 18.186 19.000 0.060 0.000 0.794 144 A HN 0.449 nan 8.150 nan 0.000 0.459 145 S N -2.041 113.690 115.700 0.052 0.000 2.605 145 S HA 0.402 5.368 4.470 0.827 0.000 0.217 145 S C 1.215 175.839 174.600 0.040 0.000 0.958 145 S CA 0.880 59.106 58.200 0.043 0.000 0.919 145 S CB -0.322 62.900 63.200 0.036 0.000 0.780 145 S HN 1.865 nan 8.310 nan 0.000 0.507 146 G N 1.142 109.968 108.800 0.043 0.000 2.149 146 G HA2 -0.231 4.225 3.960 0.827 0.000 0.235 146 G HA3 -0.231 4.225 3.960 0.827 0.000 0.235 146 G C -0.099 174.817 174.900 0.028 0.000 1.018 146 G CA -0.127 44.988 45.100 0.025 0.000 0.728 146 G HN 0.638 nan 8.290 nan 0.000 0.508 147 R N -1.162 119.372 120.500 0.058 0.000 2.744 147 R HA 0.683 5.519 4.340 0.827 0.000 0.279 147 R C 1.089 177.454 176.300 0.108 0.000 0.977 147 R CA -0.187 55.947 56.100 0.057 0.000 0.906 147 R CB 1.408 31.738 30.300 0.050 0.000 1.197 147 R HN 0.287 nan 8.270 nan 0.000 0.463 148 T N -3.368 111.225 114.554 0.065 0.000 3.010 148 T HA 0.153 4.999 4.350 0.827 0.000 0.257 148 T C 0.407 175.133 174.700 0.045 0.000 1.020 148 T CA 0.043 62.199 62.100 0.093 0.000 0.938 148 T CB 0.535 69.404 68.868 0.002 0.000 1.049 148 T HN 0.359 nan 8.240 nan 0.000 0.522 149 T N 1.135 115.705 114.554 0.027 0.000 2.841 149 T HA 0.727 5.573 4.350 0.827 0.000 0.285 149 T C -0.186 174.553 174.700 0.065 0.000 0.991 149 T CA -0.119 62.008 62.100 0.046 0.000 0.966 149 T CB 1.515 70.397 68.868 0.024 0.000 0.962 149 T HN 0.721 nan 8.240 nan 0.000 0.438 150 G N 1.776 110.618 108.800 0.070 0.000 2.324 150 G HA2 0.443 4.899 3.960 0.827 0.000 0.293 150 G HA3 0.443 4.899 3.960 0.827 0.000 0.293 150 G C -2.156 172.754 174.900 0.017 0.000 1.297 150 G CA -0.791 44.335 45.100 0.044 0.000 0.853 150 G HN 0.824 nan 8.290 nan 0.000 0.535 151 I N 0.609 121.177 120.570 -0.003 0.000 2.418 151 I HA 0.655 5.321 4.170 0.827 0.000 0.287 151 I C -0.730 175.377 176.117 -0.018 0.000 1.008 151 I CA -1.022 60.262 61.300 -0.026 0.000 1.104 151 I CB 1.623 39.588 38.000 -0.058 0.000 1.264 151 I HN 0.347 nan 8.210 nan 0.000 0.438 152 V N 7.800 127.698 119.914 -0.026 0.000 2.472 152 V HA 0.334 4.950 4.120 0.827 0.000 0.290 152 V C -0.278 175.809 176.094 -0.011 0.000 1.037 152 V CA -0.683 61.605 62.300 -0.020 0.000 0.908 152 V CB 1.636 33.436 31.823 -0.038 0.000 0.985 152 V HN 0.542 nan 8.190 nan 0.000 0.454 153 L N 4.438 125.660 121.223 -0.002 0.000 2.265 153 L HA 0.611 5.447 4.340 0.827 0.000 0.289 153 L C -0.621 176.250 176.870 0.002 0.000 1.033 153 L CA 0.254 55.093 54.840 -0.001 0.000 0.814 153 L CB 1.079 43.136 42.059 -0.003 0.000 1.203 153 L HN 0.670 nan 8.230 nan 0.000 0.423 154 D N 2.875 123.284 120.400 0.016 0.000 2.440 154 D HA 0.424 5.560 4.640 0.827 0.000 0.239 154 D C -1.356 174.956 176.300 0.019 0.000 1.084 154 D CA 0.109 54.122 54.000 0.021 0.000 0.843 154 D CB 1.462 42.283 40.800 0.035 0.000 1.097 154 D HN 0.426 nan 8.370 nan 0.000 0.531 155 S N 2.354 118.052 115.700 -0.003 0.000 2.605 155 S HA 0.772 5.738 4.470 0.827 0.000 0.308 155 S C 0.138 174.728 174.600 -0.017 0.000 1.113 155 S CA -0.416 57.774 58.200 -0.018 0.000 1.049 155 S CB 0.921 64.103 63.200 -0.029 0.000 1.001 155 S HN 0.511 nan 8.310 nan 0.000 0.480 156 G N 2.558 111.348 108.800 -0.017 0.000 3.341 156 G HA2 0.272 4.728 3.960 0.827 0.000 0.177 156 G HA3 0.272 4.728 3.960 0.827 0.000 0.177 156 G C 0.082 174.962 174.900 -0.033 0.000 1.236 156 G CA -0.107 44.976 45.100 -0.027 0.000 0.888 156 G HN 0.612 nan 8.290 nan 0.000 0.644 157 D N -1.578 118.797 120.400 -0.042 0.000 2.301 157 D HA 0.161 5.297 4.640 0.827 0.000 0.206 157 D C 2.091 178.350 176.300 -0.068 0.000 0.979 157 D CA 1.356 55.323 54.000 -0.055 0.000 0.874 157 D CB 0.176 40.937 40.800 -0.065 0.000 0.968 157 D HN 0.361 nan 8.370 nan 0.000 0.510 158 G N -0.618 108.147 108.800 -0.058 0.000 2.748 158 G HA2 0.317 4.773 3.960 0.827 0.000 0.204 158 G HA3 0.317 4.773 3.960 0.827 0.000 0.204 158 G C -0.050 174.873 174.900 0.038 0.000 1.095 158 G CA 0.175 45.243 45.100 -0.053 0.000 0.775 158 G HN 0.188 nan 8.290 nan 0.000 0.531 159 V N -0.044 119.875 119.914 0.008 0.000 3.147 159 V HA 0.728 5.344 4.120 0.827 0.000 0.306 159 V C -1.448 174.583 176.094 -0.105 0.000 1.209 159 V CA -0.426 61.846 62.300 -0.046 0.000 1.023 159 V CB 2.407 34.219 31.823 -0.018 0.000 1.059 159 V HN 0.059 nan 8.190 nan 0.000 0.435 160 T N 3.334 117.747 114.554 -0.235 0.000 2.861 160 T HA 0.730 5.576 4.350 0.827 0.000 0.287 160 T C -1.394 173.088 174.700 -0.364 0.000 1.003 160 T CA -0.261 61.718 62.100 -0.202 0.000 0.977 160 T CB 1.110 69.880 68.868 -0.163 0.000 0.996 160 T HN 0.816 nan 8.240 nan 0.000 0.448 161 H N 1.066 120.103 119.070 -0.054 0.000 2.821 161 H HA 0.508 5.561 4.556 0.827 0.000 0.373 161 H C -0.610 174.682 175.328 -0.060 0.000 1.165 161 H CA -0.755 55.260 56.048 -0.055 0.000 1.154 161 H CB 1.473 31.209 29.762 -0.044 0.000 1.765 161 H HN 0.470 nan 8.280 nan 0.000 0.549 162 N N 0.671 119.417 118.700 0.077 0.000 2.417 162 N HA 0.459 5.695 4.740 0.827 0.000 0.274 162 N C -1.579 173.931 175.510 -0.000 0.000 0.987 162 N CA -0.471 52.585 53.050 0.011 0.000 0.912 162 N CB 1.815 40.285 38.487 -0.029 0.000 1.177 162 N HN 0.129 nan 8.380 nan 0.000 0.490 163 V N 3.985 123.885 119.914 -0.023 0.000 2.380 163 V HA 0.443 5.059 4.120 0.827 0.000 0.286 163 V C -2.257 173.806 176.094 -0.052 0.000 1.015 163 V CA -1.659 60.612 62.300 -0.048 0.000 0.834 163 V CB 1.304 33.088 31.823 -0.065 0.000 1.009 163 V HN 0.578 nan 8.190 nan 0.000 0.428 164 P HA 0.511 nan 4.420 nan 0.000 0.280 164 P C -0.804 176.496 177.300 0.002 0.000 1.244 164 P CA -0.133 62.939 63.100 -0.046 0.000 0.784 164 P CB 1.441 33.089 31.700 -0.087 0.000 0.913 165 I N 3.469 124.064 120.570 0.041 0.000 2.533 165 I HA 0.369 5.035 4.170 0.827 0.000 0.290 165 I C -0.950 175.279 176.117 0.186 0.000 1.056 165 I CA -0.912 60.437 61.300 0.083 0.000 1.057 165 I CB 2.068 40.072 38.000 0.007 0.000 1.240 165 I HN 0.281 nan 8.210 nan 0.000 0.423 166 Y N 4.988 125.336 120.300 0.080 0.000 2.346 166 Y HA 0.297 5.343 4.550 0.827 0.000 0.332 166 Y C 0.112 176.099 175.900 0.145 0.000 0.985 166 Y CA -0.889 57.266 58.100 0.091 0.000 1.112 166 Y CB 1.244 39.751 38.460 0.078 0.000 1.170 166 Y HN 0.705 nan 8.280 nan 0.000 0.447 167 E N 4.258 124.224 120.200 -0.390 0.000 2.297 167 E HA -0.280 4.567 4.350 0.827 0.000 0.228 167 E C 1.030 177.667 176.600 0.062 0.000 1.213 167 E CA 1.017 57.277 56.400 -0.233 0.000 0.712 167 E CB -1.312 28.181 29.700 -0.345 0.000 1.202 167 E HN 1.251 nan 8.360 nan 0.000 0.376 168 G N -1.259 107.572 108.800 0.052 0.000 2.195 168 G HA2 -0.344 4.112 3.960 0.827 0.000 0.246 168 G HA3 -0.344 4.112 3.960 0.827 0.000 0.246 168 G C -0.250 174.513 174.900 -0.229 0.000 0.984 168 G CA 0.445 45.540 45.100 -0.007 0.000 0.633 168 G HN 0.311 nan 8.290 nan 0.000 0.525 169 Y N 0.834 121.199 120.300 0.108 0.000 2.409 169 Y HA 0.709 5.755 4.550 0.827 0.000 0.343 169 Y C 0.604 176.552 175.900 0.081 0.000 0.973 169 Y CA -0.513 57.646 58.100 0.099 0.000 1.064 169 Y CB 1.924 40.446 38.460 0.103 0.000 1.207 169 Y HN 0.464 nan 8.280 nan 0.000 0.452 170 A N 3.557 126.479 122.820 0.171 0.000 2.445 170 A HA 0.470 5.286 4.320 0.827 0.000 0.242 170 A C -0.563 177.100 177.584 0.132 0.000 1.075 170 A CA -0.356 51.739 52.037 0.096 0.000 0.777 170 A CB 0.026 19.044 19.000 0.031 0.000 1.013 170 A HN 0.818 nan 8.150 nan 0.000 0.493 171 L N 4.402 125.676 121.223 0.086 0.000 2.314 171 L HA 0.257 5.093 4.340 0.827 0.000 0.275 171 L C -1.326 175.563 176.870 0.031 0.000 1.068 171 L CA -1.573 53.331 54.840 0.107 0.000 0.894 171 L CB 1.201 43.308 42.059 0.081 0.000 1.275 171 L HN 0.618 nan 8.230 nan 0.000 0.432 172 P HA -0.232 nan 4.420 nan 0.000 0.218 172 P C 1.344 178.658 177.300 0.023 0.000 1.148 172 P CA 1.474 64.599 63.100 0.041 0.000 0.822 172 P CB -0.156 31.582 31.700 0.064 0.000 0.784 173 H N 0.057 119.123 119.070 -0.006 0.000 2.489 173 H HA 0.114 5.166 4.556 0.827 0.000 0.293 173 H C 1.174 176.488 175.328 -0.022 0.000 1.066 173 H CA 1.508 57.548 56.048 -0.015 0.000 1.305 173 H CB -0.698 29.053 29.762 -0.019 0.000 1.386 173 H HN 0.106 nan 8.280 nan 0.000 0.551 174 A N 1.184 123.592 122.820 -0.687 0.000 2.430 174 A HA 0.318 5.134 4.320 0.827 0.000 0.243 174 A C 0.869 178.311 177.584 -0.236 0.000 1.254 174 A CA -0.546 51.193 52.037 -0.498 0.000 0.914 174 A CB -0.145 18.483 19.000 -0.620 0.000 0.998 174 A HN 0.235 nan 8.150 nan 0.000 0.515 175 I N 1.935 122.413 120.570 -0.153 0.000 2.556 175 I HA 0.110 4.776 4.170 0.827 0.000 0.284 175 I C -0.106 175.991 176.117 -0.033 0.000 1.114 175 I CA 0.313 61.572 61.300 -0.067 0.000 1.418 175 I CB 0.777 38.756 38.000 -0.035 0.000 1.394 175 I HN 0.222 nan 8.210 nan 0.000 0.552 176 M N 6.744 126.337 119.600 -0.012 0.000 2.508 176 M HA 0.509 5.485 4.480 0.827 0.000 0.327 176 M C -0.451 175.856 176.300 0.012 0.000 1.160 176 M CA -0.567 54.722 55.300 -0.018 0.000 0.980 176 M CB 1.836 34.403 32.600 -0.055 0.000 1.693 176 M HN 0.517 nan 8.290 nan 0.000 0.452 177 R N 1.899 122.369 120.500 -0.050 0.000 2.628 177 R HA 0.761 5.597 4.340 0.827 0.000 0.288 177 R C -2.132 174.045 176.300 -0.205 0.000 0.980 177 R CA -0.727 55.264 56.100 -0.182 0.000 0.891 177 R CB 1.821 32.036 30.300 -0.142 0.000 1.188 177 R HN 0.590 nan 8.270 nan 0.000 0.450 178 L N 3.651 124.713 121.223 -0.270 0.000 2.372 178 L HA 0.414 5.251 4.340 0.827 0.000 0.273 178 L C -1.114 175.619 176.870 -0.229 0.000 0.989 178 L CA -0.241 54.471 54.840 -0.214 0.000 0.841 178 L CB 1.828 43.773 42.059 -0.191 0.000 1.225 178 L HN 0.675 nan 8.230 nan 0.000 0.414 179 D N 5.666 125.939 120.400 -0.211 0.000 2.982 179 D HA 0.222 5.359 4.640 0.827 0.000 0.238 179 D C -0.697 175.520 176.300 -0.139 0.000 1.168 179 D CA 0.733 54.601 54.000 -0.220 0.000 0.947 179 D CB -0.275 40.340 40.800 -0.309 0.000 1.147 179 D HN 0.486 nan 8.370 nan 0.000 0.450 180 L N -0.380 120.771 121.223 -0.120 0.000 2.543 180 L HA 0.659 5.495 4.340 0.827 0.000 0.265 180 L C -1.438 175.379 176.870 -0.089 0.000 0.945 180 L CA -0.331 54.452 54.840 -0.096 0.000 0.869 180 L CB 1.406 43.389 42.059 -0.127 0.000 1.294 180 L HN 0.084 nan 8.230 nan 0.000 0.405 181 A N 3.051 125.837 122.820 -0.057 0.000 4.431 181 A HA 0.687 5.503 4.320 0.827 0.000 0.247 181 A C 0.816 178.389 177.584 -0.018 0.000 0.974 181 A CA 0.190 52.201 52.037 -0.043 0.000 0.633 181 A CB -0.059 18.918 19.000 -0.039 0.000 1.698 181 A HN 0.829 nan 8.150 nan 0.000 0.843 182 G N -0.358 108.438 108.800 -0.006 0.000 2.440 182 G HA2 -0.173 4.283 3.960 0.827 0.000 0.218 182 G HA3 -0.173 4.283 3.960 0.827 0.000 0.218 182 G C 1.466 176.365 174.900 -0.002 0.000 1.154 182 G CA 1.350 46.459 45.100 0.015 0.000 0.767 182 G HN 0.488 nan 8.290 nan 0.000 0.552 183 R N 0.939 121.416 120.500 -0.038 0.000 2.083 183 R HA -0.080 4.756 4.340 0.827 0.000 0.237 183 R C 2.159 178.442 176.300 -0.030 0.000 1.137 183 R CA 1.641 57.706 56.100 -0.059 0.000 0.951 183 R CB -0.703 29.525 30.300 -0.120 0.000 0.851 183 R HN 0.347 nan 8.270 nan 0.000 0.434 184 D N 0.442 120.829 120.400 -0.022 0.000 2.178 184 D HA -0.141 4.996 4.640 0.827 0.000 0.201 184 D C 2.045 178.367 176.300 0.037 0.000 0.980 184 D CA 0.841 54.839 54.000 -0.004 0.000 0.842 184 D CB -0.052 40.732 40.800 -0.027 0.000 0.948 184 D HN 0.258 nan 8.370 nan 0.000 0.472 185 L N 0.646 121.895 121.223 0.042 0.000 2.072 185 L HA -0.108 4.728 4.340 0.827 0.000 0.205 185 L C 2.568 179.498 176.870 0.101 0.000 1.079 185 L CA 0.984 55.882 54.840 0.096 0.000 0.752 185 L CB -0.716 41.403 42.059 0.099 0.000 0.906 185 L HN -0.012 nan 8.230 nan 0.000 0.436 186 T N -0.703 113.879 114.554 0.047 0.000 2.746 186 T HA -0.172 4.674 4.350 0.827 0.000 0.267 186 T C 1.460 176.160 174.700 0.000 0.000 1.039 186 T CA 1.489 63.589 62.100 0.001 0.000 1.142 186 T CB -0.214 68.642 68.868 -0.020 0.000 0.866 186 T HN 0.304 nan 8.240 nan 0.000 0.444 187 D N 0.088 120.505 120.400 0.028 0.000 2.104 187 D HA -0.096 5.040 4.640 0.827 0.000 0.194 187 D C 1.747 178.097 176.300 0.084 0.000 0.994 187 D CA 1.034 55.059 54.000 0.041 0.000 0.830 187 D CB -0.463 40.362 40.800 0.041 0.000 0.959 187 D HN 0.384 nan 8.370 nan 0.000 0.452 188 Y N 1.211 121.495 120.300 -0.027 0.000 2.181 188 Y HA -0.171 4.875 4.550 0.827 0.000 0.288 188 Y C 2.127 178.004 175.900 -0.038 0.000 1.146 188 Y CA 0.904 58.991 58.100 -0.022 0.000 1.164 188 Y CB -0.545 37.909 38.460 -0.010 0.000 0.982 188 Y HN -0.067 nan 8.280 nan 0.000 0.515 189 L N -0.091 121.063 121.223 -0.116 0.000 2.141 189 L HA -0.186 4.651 4.340 0.827 0.000 0.209 189 L C 2.160 178.893 176.870 -0.230 0.000 1.094 189 L CA 1.697 56.391 54.840 -0.243 0.000 0.763 189 L CB -0.664 41.286 42.059 -0.182 0.000 0.908 189 L HN 0.310 nan 8.230 nan 0.000 0.437 190 M N -0.984 118.528 119.600 -0.146 0.000 2.117 190 M HA -0.214 4.762 4.480 0.827 0.000 0.262 190 M C 2.296 178.592 176.300 -0.007 0.000 1.065 190 M CA 1.697 56.949 55.300 -0.080 0.000 1.114 190 M CB -0.392 32.207 32.600 -0.003 0.000 1.361 190 M HN 0.166 nan 8.290 nan 0.000 0.408 191 K N 1.053 121.433 120.400 -0.033 0.000 2.057 191 K HA -0.110 4.706 4.320 0.827 0.000 0.206 191 K C 1.721 178.285 176.600 -0.061 0.000 1.050 191 K CA 1.276 57.554 56.287 -0.014 0.000 0.935 191 K CB -0.107 32.403 32.500 0.016 0.000 0.715 191 K HN 0.301 nan 8.250 nan 0.000 0.439 192 I N 1.252 121.710 120.570 -0.188 0.000 2.179 192 I HA -0.310 4.356 4.170 0.827 0.000 0.242 192 I C 2.234 178.310 176.117 -0.069 0.000 1.088 192 I CA 1.117 62.294 61.300 -0.205 0.000 1.357 192 I CB -0.179 37.591 38.000 -0.383 0.000 1.051 192 I HN 0.139 nan 8.210 nan 0.000 0.409 193 L N -0.231 120.970 121.223 -0.037 0.000 2.093 193 L HA -0.177 4.659 4.340 0.827 0.000 0.208 193 L C 2.565 179.609 176.870 0.290 0.000 1.085 193 L CA 1.312 56.226 54.840 0.123 0.000 0.755 193 L CB -0.887 41.197 42.059 0.042 0.000 0.904 193 L HN 0.236 nan 8.230 nan 0.000 0.435 194 T N -0.714 113.974 114.554 0.223 0.000 2.777 194 T HA -0.171 4.676 4.350 0.827 0.000 0.266 194 T C 1.736 176.489 174.700 0.089 0.000 1.040 194 T CA 1.250 63.458 62.100 0.180 0.000 1.141 194 T CB -0.122 68.825 68.868 0.132 0.000 0.868 194 T HN 0.383 nan 8.240 nan 0.000 0.444 195 E N 0.618 120.850 120.200 0.053 0.000 2.153 195 E HA -0.054 4.792 4.350 0.827 0.000 0.194 195 E C 2.263 178.873 176.600 0.016 0.000 0.988 195 E CA 0.541 56.952 56.400 0.018 0.000 0.811 195 E CB -0.030 29.669 29.700 -0.002 0.000 0.746 195 E HN 0.182 nan 8.360 nan 0.000 0.466 196 R N -0.545 119.989 120.500 0.057 0.000 2.339 196 R HA -0.045 4.791 4.340 0.827 0.000 0.199 196 R C 1.012 177.283 176.300 -0.048 0.000 1.018 196 R CA 0.803 56.939 56.100 0.061 0.000 1.036 196 R CB 0.403 30.804 30.300 0.168 0.000 0.899 196 R HN 0.373 nan 8.270 nan 0.000 0.473 197 G N -0.762 107.984 108.800 -0.090 0.000 2.316 197 G HA2 -0.250 4.206 3.960 0.827 0.000 0.203 197 G HA3 -0.250 4.206 3.960 0.827 0.000 0.203 197 G C -0.047 174.655 174.900 -0.330 0.000 0.999 197 G CA -0.432 44.515 45.100 -0.254 0.000 0.649 197 G HN 0.276 nan 8.290 nan 0.000 0.489 198 Y N 1.139 121.435 120.300 -0.006 0.000 2.295 198 Y HA 0.643 5.689 4.550 0.827 0.000 0.331 198 Y C 1.006 176.827 175.900 -0.131 0.000 1.311 198 Y CA 0.351 58.403 58.100 -0.079 0.000 1.430 198 Y CB 1.397 39.873 38.460 0.026 0.000 1.339 198 Y HN 0.122 nan 8.280 nan 0.000 0.552 199 S N 1.544 117.139 115.700 -0.176 0.000 2.707 199 S HA 0.576 5.542 4.470 0.827 0.000 0.312 199 S C -1.605 172.753 174.600 -0.404 0.000 1.116 199 S CA -0.575 57.521 58.200 -0.173 0.000 1.078 199 S CB -0.403 62.721 63.200 -0.128 0.000 0.997 199 S HN 0.461 nan 8.310 nan 0.000 0.477 200 F N 4.633 124.609 119.950 0.043 0.000 2.513 200 F HA 0.481 5.504 4.527 0.827 0.000 0.358 200 F C 0.586 176.394 175.800 0.012 0.000 1.118 200 F CA -0.446 57.566 58.000 0.020 0.000 1.037 200 F CB 1.689 40.689 39.000 -0.001 0.000 1.276 200 F HN 0.425 nan 8.300 nan 0.000 0.446 201 V N -0.357 119.638 119.914 0.135 0.000 3.177 201 V HA -0.009 4.607 4.120 0.827 0.000 0.219 201 V C 1.058 177.195 176.094 0.072 0.000 1.344 201 V CA 0.725 63.077 62.300 0.086 0.000 1.324 201 V CB 0.620 32.470 31.823 0.046 0.000 1.165 201 V HN 0.675 nan 8.190 nan 0.000 0.510 202 T N -0.371 114.220 114.554 0.061 0.000 2.734 202 T HA 0.008 4.854 4.350 0.827 0.000 0.314 202 T C 1.508 176.247 174.700 0.065 0.000 1.057 202 T CA 0.791 62.922 62.100 0.052 0.000 1.047 202 T CB 0.889 69.780 68.868 0.038 0.000 0.991 202 T HN 0.555 nan 8.240 nan 0.000 0.540 203 T N -1.318 113.268 114.554 0.053 0.000 2.904 203 T HA 0.021 4.867 4.350 0.827 0.000 0.267 203 T C 2.314 177.050 174.700 0.061 0.000 1.059 203 T CA 0.891 63.025 62.100 0.057 0.000 1.137 203 T CB -0.928 67.970 68.868 0.051 0.000 0.879 203 T HN 0.850 nan 8.240 nan 0.000 0.467 204 A N 1.942 124.797 122.820 0.058 0.000 1.908 204 A HA -0.102 4.714 4.320 0.827 0.000 0.218 204 A C 2.277 179.920 177.584 0.099 0.000 1.181 204 A CA 1.757 53.833 52.037 0.065 0.000 0.627 204 A CB -0.741 18.290 19.000 0.051 0.000 0.818 204 A HN 0.692 nan 8.150 nan 0.000 0.445 205 E N -0.982 119.293 120.200 0.126 0.000 2.152 205 E HA -0.149 4.697 4.350 0.827 0.000 0.192 205 E C 2.235 178.964 176.600 0.217 0.000 0.983 205 E CA 0.847 57.390 56.400 0.240 0.000 0.818 205 E CB -0.143 29.706 29.700 0.249 0.000 0.758 205 E HN 0.643 nan 8.360 nan 0.000 0.467 206 R N 1.188 121.760 120.500 0.120 0.000 2.096 206 R HA -0.163 4.674 4.340 0.827 0.000 0.235 206 R C 1.603 177.913 176.300 0.017 0.000 1.127 206 R CA 1.259 57.390 56.100 0.051 0.000 0.968 206 R CB 0.095 30.422 30.300 0.045 0.000 0.861 206 R HN 0.023 nan 8.270 nan 0.000 0.440 207 E N 0.821 121.046 120.200 0.043 0.000 2.150 207 E HA -0.159 4.687 4.350 0.827 0.000 0.193 207 E C 2.048 178.660 176.600 0.019 0.000 0.985 207 E CA 1.037 57.456 56.400 0.032 0.000 0.814 207 E CB -0.197 29.532 29.700 0.049 0.000 0.752 207 E HN 0.503 nan 8.360 nan 0.000 0.466 208 I N 0.440 121.036 120.570 0.043 0.000 2.252 208 I HA -0.220 4.446 4.170 0.827 0.000 0.245 208 I C 2.315 178.317 176.117 -0.193 0.000 1.102 208 I CA 0.737 62.053 61.300 0.027 0.000 1.385 208 I CB -0.228 37.880 38.000 0.180 0.000 1.064 208 I HN -0.066 nan 8.210 nan 0.000 0.414 209 V N 0.746 120.494 119.914 -0.277 0.000 2.358 209 V HA -0.253 4.363 4.120 0.827 0.000 0.246 209 V C 2.606 178.546 176.094 -0.256 0.000 1.047 209 V CA 1.769 63.813 62.300 -0.427 0.000 1.035 209 V CB -0.803 30.748 31.823 -0.453 0.000 0.658 209 V HN 0.401 nan 8.190 nan 0.000 0.452 210 R N 0.286 120.700 120.500 -0.143 0.000 2.091 210 R HA -0.260 4.576 4.340 0.827 0.000 0.238 210 R C 2.111 178.357 176.300 -0.090 0.000 1.136 210 R CA 2.404 58.451 56.100 -0.088 0.000 0.959 210 R CB -0.455 29.819 30.300 -0.044 0.000 0.856 210 R HN 0.587 nan 8.270 nan 0.000 0.437 211 D N -0.113 120.237 120.400 -0.084 0.000 2.117 211 D HA -0.135 5.001 4.640 0.827 0.000 0.197 211 D C 1.860 178.092 176.300 -0.114 0.000 0.987 211 D CA 1.365 55.342 54.000 -0.039 0.000 0.829 211 D CB 0.012 40.852 40.800 0.067 0.000 0.961 211 D HN 0.313 nan 8.370 nan 0.000 0.460 212 I N 0.203 120.562 120.570 -0.352 0.000 2.226 212 I HA -0.246 4.421 4.170 0.827 0.000 0.245 212 I C 2.474 178.479 176.117 -0.186 0.000 1.100 212 I CA 1.019 62.036 61.300 -0.472 0.000 1.374 212 I CB -0.305 37.275 38.000 -0.700 0.000 1.057 212 I HN 0.053 nan 8.210 nan 0.000 0.413 213 K N 1.297 121.615 120.400 -0.137 0.000 2.032 213 K HA -0.234 4.582 4.320 0.827 0.000 0.209 213 K C 1.932 178.547 176.600 0.026 0.000 1.048 213 K CA 1.849 58.131 56.287 -0.008 0.000 0.927 213 K CB -0.058 32.449 32.500 0.010 0.000 0.712 213 K HN 0.356 nan 8.250 nan 0.000 0.441 214 E N -0.113 120.063 120.200 -0.039 0.000 2.150 214 E HA -0.125 4.721 4.350 0.827 0.000 0.193 214 E C 1.978 178.568 176.600 -0.017 0.000 0.985 214 E CA 0.789 57.146 56.400 -0.073 0.000 0.814 214 E CB 0.206 29.862 29.700 -0.074 0.000 0.752 214 E HN 0.201 nan 8.360 nan 0.000 0.466 215 K N 0.123 120.540 120.400 0.028 0.000 2.166 215 K HA 0.084 4.900 4.320 0.827 0.000 0.201 215 K C 1.956 178.616 176.600 0.100 0.000 1.052 215 K CA 0.624 56.954 56.287 0.073 0.000 0.969 215 K CB 0.365 32.946 32.500 0.135 0.000 0.761 215 K HN 0.173 nan 8.250 nan 0.000 0.459 216 L N -0.151 121.135 121.223 0.106 0.000 2.672 216 L HA 0.173 5.009 4.340 0.827 0.000 0.236 216 L C 0.631 177.643 176.870 0.236 0.000 1.092 216 L CA -0.271 54.659 54.840 0.149 0.000 0.887 216 L CB 0.525 42.649 42.059 0.109 0.000 1.168 216 L HN -0.067 nan 8.230 nan 0.000 0.502 217 C N 0.830 120.273 119.300 0.238 0.000 2.604 217 C HA 0.386 5.342 4.460 0.827 0.000 0.396 217 C C 0.049 175.335 174.990 0.493 0.000 1.282 217 C CA -0.381 58.825 59.018 0.315 0.000 2.292 217 C CB -0.351 27.587 27.740 0.330 0.000 2.633 217 C HN 0.399 nan 8.230 nan 0.000 0.620 218 Y N -1.336 119.133 120.300 0.282 0.000 2.656 218 Y HA 0.684 5.730 4.550 0.827 0.000 0.334 218 Y C -1.236 174.778 175.900 0.190 0.000 1.179 218 Y CA -1.345 56.913 58.100 0.262 0.000 1.050 218 Y CB 0.439 39.012 38.460 0.187 0.000 1.308 218 Y HN 0.274 nan 8.280 nan 0.000 0.456 219 V N 2.886 122.940 119.914 0.232 0.000 2.383 219 V HA 0.695 5.311 4.120 0.827 0.000 0.275 219 V C 0.473 176.641 176.094 0.123 0.000 1.036 219 V CA -0.286 62.067 62.300 0.089 0.000 0.889 219 V CB 0.624 32.530 31.823 0.138 0.000 0.985 219 V HN 1.009 nan 8.190 nan 0.000 0.459 220 A N 4.245 127.052 122.820 -0.021 0.000 2.425 220 A HA 0.419 5.235 4.320 0.827 0.000 0.249 220 A C 0.907 178.448 177.584 -0.072 0.000 1.084 220 A CA -0.262 51.744 52.037 -0.053 0.000 0.781 220 A CB 0.353 19.202 19.000 -0.252 0.000 1.019 220 A HN 0.855 nan 8.150 nan 0.000 0.490 221 L N 0.969 122.157 121.223 -0.058 0.000 2.027 221 L HA 0.039 4.875 4.340 0.827 0.000 0.206 221 L C 0.536 177.336 176.870 -0.117 0.000 1.074 221 L CA 2.049 56.836 54.840 -0.088 0.000 0.745 221 L CB -0.080 41.943 42.059 -0.059 0.000 0.898 221 L HN 0.755 nan 8.230 nan 0.000 0.433 222 D N -1.412 118.928 120.400 -0.101 0.000 2.440 222 D HA 0.011 5.147 4.640 0.827 0.000 0.252 222 D C 0.751 177.014 176.300 -0.061 0.000 1.180 222 D CA -0.443 53.510 54.000 -0.078 0.000 0.894 222 D CB 0.867 41.623 40.800 -0.074 0.000 1.111 222 D HN 0.093 nan 8.370 nan 0.000 0.544 223 F N 3.876 123.740 119.950 -0.143 0.000 2.120 223 F HA -0.178 4.846 4.527 0.827 0.000 0.300 223 F C 1.763 177.561 175.800 -0.003 0.000 1.095 223 F CA 1.789 59.749 58.000 -0.066 0.000 1.249 223 F CB 0.281 39.282 39.000 0.002 0.000 0.995 223 F HN 0.445 nan 8.300 nan 0.000 0.480 224 E N -0.353 119.817 120.200 -0.051 0.000 2.106 224 E HA -0.205 4.641 4.350 0.827 0.000 0.192 224 E C 1.890 178.398 176.600 -0.153 0.000 0.984 224 E CA 1.096 57.426 56.400 -0.117 0.000 0.806 224 E CB -0.272 29.437 29.700 0.014 0.000 0.750 224 E HN 0.413 nan 8.360 nan 0.000 0.458 225 N N 0.887 119.509 118.700 -0.130 0.000 2.188 225 N HA -0.156 5.080 4.740 0.827 0.000 0.184 225 N C 1.715 177.121 175.510 -0.173 0.000 1.018 225 N CA 0.911 53.887 53.050 -0.123 0.000 0.858 225 N CB -0.117 38.310 38.487 -0.100 0.000 0.989 225 N HN 0.110 nan 8.380 nan 0.000 0.426 226 E N 0.321 120.346 120.200 -0.291 0.000 2.072 226 E HA 0.005 4.851 4.350 0.827 0.000 0.191 226 E C 1.839 178.305 176.600 -0.224 0.000 0.985 226 E CA 0.832 56.964 56.400 -0.447 0.000 0.801 226 E CB -0.048 29.042 29.700 -1.017 0.000 0.750 226 E HN 0.137 nan 8.360 nan 0.000 0.452 227 M N -0.126 119.351 119.600 -0.206 0.000 2.117 227 M HA -0.102 4.874 4.480 0.827 0.000 0.262 227 M C 2.274 178.552 176.300 -0.037 0.000 1.065 227 M CA 1.600 56.860 55.300 -0.066 0.000 1.114 227 M CB -1.161 31.272 32.600 -0.279 0.000 1.361 227 M HN 0.228 nan 8.290 nan 0.000 0.408 228 A N -0.263 122.513 122.820 -0.073 0.000 1.902 228 A HA -0.140 4.677 4.320 0.827 0.000 0.217 228 A C 2.324 179.895 177.584 -0.022 0.000 1.181 228 A CA 2.267 54.279 52.037 -0.043 0.000 0.623 228 A CB -1.116 17.855 19.000 -0.049 0.000 0.818 228 A HN 0.468 nan 8.150 nan 0.000 0.443 229 T N 0.338 114.874 114.554 -0.029 0.000 2.708 229 T HA -0.052 4.794 4.350 0.827 0.000 0.266 229 T C 2.214 176.933 174.700 0.032 0.000 1.037 229 T CA 1.698 63.793 62.100 -0.008 0.000 1.146 229 T CB -0.482 68.370 68.868 -0.026 0.000 0.865 229 T HN 0.602 nan 8.240 nan 0.000 0.435 230 A N 1.189 124.055 122.820 0.077 0.000 1.972 230 A HA 0.156 4.972 4.320 0.827 0.000 0.219 230 A C 2.522 180.140 177.584 0.057 0.000 1.169 230 A CA 1.770 53.876 52.037 0.115 0.000 0.635 230 A CB -0.842 18.290 19.000 0.219 0.000 0.810 230 A HN 0.517 nan 8.150 nan 0.000 0.446 231 A N -0.261 122.579 122.820 0.032 0.000 2.067 231 A HA 0.098 4.914 4.320 0.827 0.000 0.217 231 A C 2.166 179.756 177.584 0.011 0.000 1.156 231 A CA 1.743 53.788 52.037 0.013 0.000 0.683 231 A CB -0.400 18.600 19.000 0.000 0.000 0.808 231 A HN 0.928 nan 8.150 nan 0.000 0.455 232 S N -1.350 114.357 115.700 0.011 0.000 2.559 232 S HA 0.367 5.333 4.470 0.827 0.000 0.226 232 S C 0.436 175.043 174.600 0.011 0.000 1.000 232 S CA 0.489 58.693 58.200 0.007 0.000 0.948 232 S CB -0.329 62.871 63.200 0.001 0.000 0.870 232 S HN 1.108 nan 8.310 nan 0.000 0.497 233 S N 0.675 116.387 115.700 0.019 0.000 2.611 233 S HA 0.530 5.496 4.470 0.827 0.000 0.268 233 S C -0.041 174.579 174.600 0.034 0.000 1.156 233 S CA -0.007 58.206 58.200 0.022 0.000 0.817 233 S CB 0.902 64.113 63.200 0.017 0.000 1.122 233 S HN 0.489 nan 8.310 nan 0.000 0.466 234 S N 0.088 115.808 115.700 0.033 0.000 2.572 234 S HA 0.151 5.118 4.470 0.827 0.000 0.228 234 S C 1.526 176.154 174.600 0.046 0.000 0.963 234 S CA 0.402 58.627 58.200 0.042 0.000 0.939 234 S CB -0.528 62.693 63.200 0.035 0.000 0.804 234 S HN 1.327 nan 8.310 nan 0.000 0.480 235 S N 1.758 117.482 115.700 0.040 0.000 2.469 235 S HA 0.071 5.037 4.470 0.827 0.000 0.238 235 S C 1.358 175.988 174.600 0.050 0.000 0.998 235 S CA 0.530 58.751 58.200 0.034 0.000 0.957 235 S CB -0.712 62.499 63.200 0.019 0.000 0.764 235 S HN 0.626 nan 8.310 nan 0.000 0.514 236 L N 0.602 121.878 121.223 0.087 0.000 2.640 236 L HA 0.341 5.177 4.340 0.827 0.000 0.230 236 L C 0.398 177.361 176.870 0.155 0.000 1.123 236 L CA -0.080 54.846 54.840 0.143 0.000 0.900 236 L CB -0.120 42.087 42.059 0.246 0.000 1.146 236 L HN 0.279 nan 8.230 nan 0.000 0.484 237 E N 1.616 121.879 120.200 0.106 0.000 2.338 237 E HA 0.231 5.077 4.350 0.827 0.000 0.272 237 E C -0.334 176.316 176.600 0.084 0.000 1.029 237 E CA 0.046 56.501 56.400 0.092 0.000 0.872 237 E CB 0.993 30.734 29.700 0.068 0.000 1.015 237 E HN -0.048 nan 8.360 nan 0.000 0.417 238 K N 1.239 121.691 120.400 0.088 0.000 2.426 238 K HA 0.450 5.266 4.320 0.827 0.000 0.251 238 K C -0.909 175.740 176.600 0.082 0.000 0.941 238 K CA -0.751 55.586 56.287 0.084 0.000 0.808 238 K CB 2.321 34.883 32.500 0.103 0.000 1.265 238 K HN 0.318 nan 8.250 nan 0.000 0.432 239 S N 1.025 116.774 115.700 0.081 0.000 2.501 239 S HA 0.509 5.475 4.470 0.827 0.000 0.301 239 S C -1.323 173.356 174.600 0.132 0.000 1.096 239 S CA -0.647 57.605 58.200 0.088 0.000 1.063 239 S CB 0.919 64.153 63.200 0.056 0.000 1.042 239 S HN 0.515 nan 8.310 nan 0.000 0.494 240 Y N 1.617 121.911 120.300 -0.010 0.000 2.406 240 Y HA 0.400 5.446 4.550 0.827 0.000 0.340 240 Y C -0.458 175.439 175.900 -0.006 0.000 0.975 240 Y CA -0.632 57.461 58.100 -0.012 0.000 1.056 240 Y CB 1.158 39.599 38.460 -0.031 0.000 1.210 240 Y HN 0.704 nan 8.280 nan 0.000 0.448 241 E N 6.598 126.596 120.200 -0.337 0.000 2.167 241 E HA 0.364 5.211 4.350 0.827 0.000 0.284 241 E C -1.111 175.381 176.600 -0.179 0.000 1.016 241 E CA -0.463 55.826 56.400 -0.184 0.000 0.817 241 E CB 0.718 30.311 29.700 -0.178 0.000 1.080 241 E HN 0.749 nan 8.360 nan 0.000 0.397 242 L N 5.665 126.931 121.223 0.071 0.000 2.466 242 L HA 0.186 5.022 4.340 0.827 0.000 0.257 242 L C -1.469 175.442 176.870 0.067 0.000 1.189 242 L CA -1.666 53.271 54.840 0.161 0.000 0.813 242 L CB 0.182 42.351 42.059 0.184 0.000 1.118 242 L HN 0.571 nan 8.230 nan 0.000 0.471 243 P HA -0.168 nan 4.420 nan 0.000 0.218 243 P C 0.581 177.900 177.300 0.032 0.000 1.148 243 P CA 1.095 64.224 63.100 0.048 0.000 0.822 243 P CB -0.044 31.694 31.700 0.063 0.000 0.784 244 D N -1.702 118.722 120.400 0.040 0.000 2.352 244 D HA 0.032 5.168 4.640 0.827 0.000 0.232 244 D C 1.458 177.772 176.300 0.023 0.000 1.055 244 D CA 0.759 54.775 54.000 0.028 0.000 0.891 244 D CB -0.862 39.954 40.800 0.027 0.000 0.897 244 D HN 0.264 nan 8.370 nan 0.000 0.529 245 G N 0.268 109.080 108.800 0.020 0.000 2.241 245 G HA2 -0.342 4.114 3.960 0.827 0.000 0.244 245 G HA3 -0.342 4.114 3.960 0.827 0.000 0.244 245 G C 0.170 175.085 174.900 0.025 0.000 0.998 245 G CA 0.249 45.356 45.100 0.012 0.000 0.621 245 G HN 0.620 nan 8.290 nan 0.000 0.519 246 Q N 0.607 120.434 119.800 0.045 0.000 2.364 246 Q HA 0.482 5.319 4.340 0.827 0.000 0.267 246 Q C -0.091 175.957 176.000 0.080 0.000 0.999 246 Q CA -0.080 55.765 55.803 0.069 0.000 0.886 246 Q CB 0.878 29.669 28.738 0.090 0.000 1.243 246 Q HN 0.308 nan 8.270 nan 0.000 0.415 247 V N 5.839 125.805 119.914 0.087 0.000 2.513 247 V HA 0.494 5.110 4.120 0.827 0.000 0.299 247 V C -0.187 175.965 176.094 0.096 0.000 1.035 247 V CA -0.716 61.632 62.300 0.081 0.000 0.889 247 V CB 1.536 33.394 31.823 0.058 0.000 0.988 247 V HN 0.768 nan 8.190 nan 0.000 0.440 248 I N 3.173 123.777 120.570 0.058 0.000 2.498 248 I HA 0.590 5.256 4.170 0.827 0.000 0.290 248 I C -0.426 175.697 176.117 0.011 0.000 1.032 248 I CA 0.073 61.341 61.300 -0.054 0.000 1.073 248 I CB 2.158 39.972 38.000 -0.310 0.000 1.251 248 I HN 0.657 nan 8.210 nan 0.000 0.426 249 T N 8.063 122.632 114.554 0.025 0.000 2.797 249 T HA 0.578 5.425 4.350 0.827 0.000 0.279 249 T C -0.322 174.389 174.700 0.020 0.000 0.991 249 T CA -0.398 61.727 62.100 0.042 0.000 0.979 249 T CB 1.202 70.107 68.868 0.061 0.000 0.943 249 T HN 0.499 nan 8.240 nan 0.000 0.444 250 I N -0.640 119.939 120.570 0.015 0.000 2.646 250 I HA 0.932 5.598 4.170 0.827 0.000 0.299 250 I C 0.457 176.589 176.117 0.025 0.000 1.036 250 I CA -0.980 60.316 61.300 -0.007 0.000 1.074 250 I CB 2.051 40.019 38.000 -0.054 0.000 1.258 250 I HN 0.683 nan 8.210 nan 0.000 0.430 251 G N 3.118 111.920 108.800 0.003 0.000 2.560 251 G HA2 0.024 4.481 3.960 0.827 0.000 0.212 251 G HA3 0.024 4.481 3.960 0.827 0.000 0.212 251 G C 0.679 175.559 174.900 -0.034 0.000 2.038 251 G CA 0.397 45.522 45.100 0.042 0.000 0.728 251 G HN 0.734 nan 8.290 nan 0.000 0.784 252 N N 1.331 119.929 118.700 -0.170 0.000 2.453 252 N HA -0.016 5.220 4.740 0.827 0.000 0.183 252 N C 1.437 176.490 175.510 -0.762 0.000 1.041 252 N CA 1.508 54.153 53.050 -0.676 0.000 0.900 252 N CB -0.253 37.953 38.487 -0.468 0.000 0.961 252 N HN 0.434 nan 8.380 nan 0.000 0.443 253 E N 0.728 120.707 120.200 -0.368 0.000 2.153 253 E HA -0.059 4.787 4.350 0.827 0.000 0.194 253 E C 1.886 178.327 176.600 -0.264 0.000 0.988 253 E CA 0.934 57.160 56.400 -0.290 0.000 0.811 253 E CB -0.138 29.439 29.700 -0.204 0.000 0.746 253 E HN 0.433 nan 8.360 nan 0.000 0.466 254 R N -0.283 120.094 120.500 -0.204 0.000 2.117 254 R HA -0.161 4.675 4.340 0.827 0.000 0.243 254 R C 1.843 178.057 176.300 -0.144 0.000 1.143 254 R CA 1.824 57.892 56.100 -0.054 0.000 0.968 254 R CB -0.344 30.068 30.300 0.187 0.000 0.863 254 R HN 0.399 nan 8.270 nan 0.000 0.444 255 F N -2.152 117.645 119.950 -0.256 0.000 2.727 255 F HA 0.382 5.405 4.527 0.827 0.000 0.302 255 F C 1.702 177.512 175.800 0.017 0.000 1.107 255 F CA -0.642 57.155 58.000 -0.338 0.000 1.277 255 F CB -0.079 38.524 39.000 -0.661 0.000 1.079 255 F HN -0.339 nan 8.300 nan 0.000 0.594 256 R N 0.209 120.588 120.500 -0.202 0.000 2.115 256 R HA -0.104 4.733 4.340 0.827 0.000 0.230 256 R C 2.329 178.810 176.300 0.301 0.000 1.111 256 R CA 1.387 57.620 56.100 0.222 0.000 0.976 256 R CB -0.952 29.398 30.300 0.084 0.000 0.870 256 R HN 0.577 nan 8.270 nan 0.000 0.445 257 C N 1.546 120.925 119.300 0.132 0.000 2.440 257 C HA -0.022 4.934 4.460 0.827 0.000 0.282 257 C C -0.514 174.503 174.990 0.045 0.000 1.223 257 C CA 0.855 59.991 59.018 0.196 0.000 1.744 257 C CB -0.972 26.797 27.740 0.050 0.000 2.061 257 C HN 0.303 nan 8.230 nan 0.000 0.456 258 P HA -0.081 nan 4.420 nan 0.000 0.226 258 P C 1.088 178.272 177.300 -0.192 0.000 1.153 258 P CA 1.635 64.489 63.100 -0.411 0.000 0.777 258 P CB -0.329 30.796 31.700 -0.959 0.000 0.794 259 E N 0.611 120.751 120.200 -0.099 0.000 2.209 259 E HA -0.146 4.701 4.350 0.827 0.000 0.196 259 E C 1.672 178.007 176.600 -0.442 0.000 0.993 259 E CA 1.672 57.948 56.400 -0.206 0.000 0.819 259 E CB -1.304 28.172 29.700 -0.374 0.000 0.745 259 E HN 0.112 nan 8.360 nan 0.000 0.477 260 T N 0.920 115.234 114.554 -0.399 0.000 2.760 260 T HA -0.193 4.653 4.350 0.827 0.000 0.269 260 T C 1.711 176.188 174.700 -0.371 0.000 1.047 260 T CA 1.423 63.248 62.100 -0.458 0.000 1.139 260 T CB -0.284 68.400 68.868 -0.306 0.000 0.855 260 T HN 0.186 nan 8.240 nan 0.000 0.471 261 L N -0.568 120.463 121.223 -0.320 0.000 2.079 261 L HA -0.064 4.772 4.340 0.827 0.000 0.210 261 L C 2.100 178.667 176.870 -0.505 0.000 1.081 261 L CA 1.465 56.057 54.840 -0.414 0.000 0.752 261 L CB -0.510 41.240 42.059 -0.516 0.000 0.896 261 L HN 0.271 nan 8.230 nan 0.000 0.433 262 F N -1.013 118.783 119.950 -0.257 0.000 2.569 262 F HA 0.050 5.073 4.527 0.828 0.000 0.295 262 F C 1.005 176.657 175.800 -0.246 0.000 1.115 262 F CA 0.269 58.157 58.000 -0.186 0.000 1.450 262 F CB 0.174 38.983 39.000 -0.318 0.000 1.107 262 F HN 0.027 nan 8.300 nan 0.000 0.563 263 Q N 0.351 119.941 119.800 -0.351 0.000 2.932 263 Q HA 0.199 5.035 4.340 0.827 0.000 0.248 263 Q C -2.183 173.542 176.000 -0.457 0.000 0.982 263 Q CA -1.608 53.910 55.803 -0.474 0.000 0.730 263 Q CB 1.367 29.579 28.738 -0.877 0.000 1.249 263 Q HN 0.003 nan 8.270 nan 0.000 0.476 264 P HA -0.199 nan 4.420 nan 0.000 0.223 264 P C 1.325 178.558 177.300 -0.112 0.000 1.144 264 P CA 1.243 64.229 63.100 -0.190 0.000 0.783 264 P CB 0.235 31.846 31.700 -0.148 0.000 0.771 265 S N -1.911 113.757 115.700 -0.053 0.000 2.469 265 S HA -0.163 4.804 4.470 0.827 0.000 0.238 265 S C 1.640 176.321 174.600 0.135 0.000 0.998 265 S CA 0.777 59.000 58.200 0.038 0.000 0.957 265 S CB -1.552 61.690 63.200 0.070 0.000 0.764 265 S HN -0.044 nan 8.310 nan 0.000 0.514 266 F N 2.531 122.362 119.950 -0.198 0.000 2.250 266 F HA 0.134 5.157 4.527 0.827 0.000 0.301 266 F C 1.783 177.362 175.800 -0.368 0.000 1.077 266 F CA 0.024 57.857 58.000 -0.277 0.000 1.348 266 F CB -0.519 38.234 39.000 -0.412 0.000 1.040 266 F HN 0.426 nan 8.300 nan 0.000 0.509 267 I N -3.763 116.721 120.570 -0.144 0.000 3.762 267 I HA 0.551 5.217 4.170 0.827 0.000 0.333 267 I C 1.159 177.238 176.117 -0.063 0.000 1.566 267 I CA 0.334 61.543 61.300 -0.150 0.000 1.129 267 I CB 0.015 37.893 38.000 -0.202 0.000 1.218 267 I HN 0.092 nan 8.210 nan 0.000 0.456 268 G N 1.881 110.660 108.800 -0.034 0.000 2.147 268 G HA2 -0.256 4.200 3.960 0.827 0.000 0.244 268 G HA3 -0.256 4.200 3.960 0.827 0.000 0.244 268 G C -0.017 174.864 174.900 -0.032 0.000 1.005 268 G CA 0.220 45.308 45.100 -0.021 0.000 0.713 268 G HN 0.478 nan 8.290 nan 0.000 0.515 269 M N 0.047 119.618 119.600 -0.048 0.000 2.238 269 M HA 0.340 5.316 4.480 0.827 0.000 0.350 269 M C 1.190 177.460 176.300 -0.051 0.000 1.138 269 M CA -0.411 54.855 55.300 -0.058 0.000 1.040 269 M CB 1.150 33.700 32.600 -0.083 0.000 1.639 269 M HN 0.180 nan 8.290 nan 0.000 0.451 270 E N 0.735 120.907 120.200 -0.045 0.000 2.427 270 E HA 0.007 4.853 4.350 0.827 0.000 0.196 270 E C 0.121 176.690 176.600 -0.050 0.000 1.028 270 E CA 0.089 56.466 56.400 -0.039 0.000 0.864 270 E CB 0.221 29.902 29.700 -0.031 0.000 0.813 270 E HN 0.628 nan 8.360 nan 0.000 0.514 271 S N 1.160 116.819 115.700 -0.067 0.000 2.572 271 S HA 0.177 5.143 4.470 0.827 0.000 0.267 271 S C 0.290 174.839 174.600 -0.085 0.000 1.361 271 S CA -0.331 57.821 58.200 -0.080 0.000 1.009 271 S CB 0.767 63.906 63.200 -0.101 0.000 0.888 271 S HN 0.297 nan 8.310 nan 0.000 0.553 272 A N 1.091 123.855 122.820 -0.094 0.000 2.371 272 A HA 0.592 5.408 4.320 0.827 0.000 0.257 272 A C 0.851 178.354 177.584 -0.135 0.000 1.089 272 A CA -0.139 51.832 52.037 -0.111 0.000 0.794 272 A CB -0.261 18.670 19.000 -0.115 0.000 1.029 272 A HN 0.903 nan 8.150 nan 0.000 0.488 273 G N -0.065 108.652 108.800 -0.138 0.000 2.572 273 G HA2 0.389 4.845 3.960 0.827 0.000 0.261 273 G HA3 0.389 4.845 3.960 0.827 0.000 0.261 273 G C 1.036 175.851 174.900 -0.141 0.000 1.197 273 G CA -0.018 45.028 45.100 -0.090 0.000 0.870 273 G HN 1.184 nan 8.290 nan 0.000 0.548 274 I N -1.495 118.958 120.570 -0.195 0.000 2.423 274 I HA -0.195 4.471 4.170 0.827 0.000 0.254 274 I C 2.168 178.257 176.117 -0.047 0.000 1.151 274 I CA 2.048 63.224 61.300 -0.206 0.000 1.421 274 I CB -0.734 37.045 38.000 -0.369 0.000 1.079 274 I HN 0.775 nan 8.210 nan 0.000 0.431 275 H N 0.825 119.875 119.070 -0.033 0.000 2.389 275 H HA 0.002 5.054 4.556 0.827 0.000 0.299 275 H C 1.857 177.244 175.328 0.098 0.000 1.081 275 H CA 1.265 57.385 56.048 0.119 0.000 1.345 275 H CB -0.456 29.460 29.762 0.256 0.000 1.393 275 H HN 0.439 nan 8.280 nan 0.000 0.520 276 E N 0.608 120.468 120.200 -0.567 0.000 2.072 276 E HA -0.133 4.713 4.350 0.827 0.000 0.190 276 E C 2.451 179.000 176.600 -0.084 0.000 0.982 276 E CA 1.624 57.833 56.400 -0.320 0.000 0.803 276 E CB -0.061 29.402 29.700 -0.396 0.000 0.755 276 E HN 0.747 nan 8.360 nan 0.000 0.453 277 T N -0.674 113.813 114.554 -0.113 0.000 2.803 277 T HA -0.160 4.686 4.350 0.827 0.000 0.269 277 T C 2.073 176.746 174.700 -0.045 0.000 1.052 277 T CA 1.696 63.751 62.100 -0.076 0.000 1.136 277 T CB -0.639 68.172 68.868 -0.094 0.000 0.864 277 T HN -0.024 nan 8.240 nan 0.000 0.467 278 T N 0.825 115.372 114.554 -0.012 0.000 2.674 278 T HA -0.055 4.791 4.350 0.827 0.000 0.265 278 T C 1.483 176.196 174.700 0.022 0.000 1.039 278 T CA 1.500 63.606 62.100 0.011 0.000 1.150 278 T CB -0.669 68.236 68.868 0.063 0.000 0.864 278 T HN 0.553 nan 8.240 nan 0.000 0.427 279 Y N 2.765 123.045 120.300 -0.033 0.000 2.181 279 Y HA -0.181 4.865 4.550 0.827 0.000 0.288 279 Y C 2.194 178.066 175.900 -0.047 0.000 1.146 279 Y CA 1.315 59.409 58.100 -0.011 0.000 1.164 279 Y CB -0.544 37.944 38.460 0.046 0.000 0.982 279 Y HN 0.107 nan 8.280 nan 0.000 0.515 280 N N -0.369 118.280 118.700 -0.085 0.000 2.166 280 N HA -0.192 5.044 4.740 0.827 0.000 0.186 280 N C 2.155 177.542 175.510 -0.205 0.000 1.019 280 N CA 1.382 54.327 53.050 -0.175 0.000 0.856 280 N CB -0.699 37.749 38.487 -0.065 0.000 0.993 280 N HN 0.395 nan 8.380 nan 0.000 0.426 281 S N 0.675 116.274 115.700 -0.169 0.000 2.348 281 S HA 0.031 4.997 4.470 0.827 0.000 0.221 281 S C 2.002 176.467 174.600 -0.226 0.000 1.033 281 S CA 0.619 58.712 58.200 -0.177 0.000 1.010 281 S CB -0.258 62.860 63.200 -0.137 0.000 0.891 281 S HN 0.218 nan 8.310 nan 0.000 0.442 282 I N 1.498 121.905 120.570 -0.270 0.000 2.194 282 I HA -0.218 4.448 4.170 0.827 0.000 0.246 282 I C 2.332 178.263 176.117 -0.310 0.000 1.093 282 I CA 1.171 62.266 61.300 -0.341 0.000 1.355 282 I CB -0.313 37.354 38.000 -0.556 0.000 1.046 282 I HN 0.366 nan 8.210 nan 0.000 0.413 283 M N -0.084 119.294 119.600 -0.371 0.000 2.476 283 M HA -0.112 4.864 4.480 0.827 0.000 0.262 283 M C 1.980 178.173 176.300 -0.178 0.000 1.079 283 M CA 1.380 56.492 55.300 -0.312 0.000 1.104 283 M CB -0.866 31.450 32.600 -0.473 0.000 1.409 283 M HN 0.176 nan 8.290 nan 0.000 0.467 284 K N -0.688 119.612 120.400 -0.166 0.000 2.418 284 K HA 0.045 4.861 4.320 0.827 0.000 0.195 284 K C 0.340 176.922 176.600 -0.030 0.000 1.035 284 K CA 0.003 56.236 56.287 -0.091 0.000 1.003 284 K CB 0.318 32.746 32.500 -0.119 0.000 0.793 284 K HN 0.283 nan 8.250 nan 0.000 0.494 285 C N 1.610 120.856 119.300 -0.089 0.000 2.443 285 C HA 0.121 5.077 4.460 0.827 0.000 0.369 285 C C 0.555 175.529 174.990 -0.026 0.000 1.241 285 C CA -1.243 57.752 59.018 -0.037 0.000 2.413 285 C CB 0.635 28.308 27.740 -0.111 0.000 2.451 285 C HN 0.409 nan 8.230 nan 0.000 0.595 286 D N 0.928 121.310 120.400 -0.030 0.000 2.583 286 D HA -0.078 5.058 4.640 0.827 0.000 0.232 286 D C 1.002 177.263 176.300 -0.066 0.000 1.128 286 D CA 0.380 54.343 54.000 -0.063 0.000 0.859 286 D CB 0.352 41.080 40.800 -0.120 0.000 1.169 286 D HN 0.582 nan 8.370 nan 0.000 0.481 287 I N 3.062 123.607 120.570 -0.041 0.000 2.315 287 I HA -0.303 4.363 4.170 0.827 0.000 0.251 287 I C 1.001 177.109 176.117 -0.015 0.000 1.125 287 I CA 1.318 62.607 61.300 -0.019 0.000 1.392 287 I CB 0.205 38.202 38.000 -0.006 0.000 1.065 287 I HN 0.337 nan 8.210 nan 0.000 0.424 288 D N 0.471 120.849 120.400 -0.037 0.000 2.347 288 D HA -0.039 5.097 4.640 0.827 0.000 0.215 288 D C 1.702 177.978 176.300 -0.039 0.000 0.976 288 D CA 1.110 55.093 54.000 -0.028 0.000 0.884 288 D CB 0.056 40.835 40.800 -0.034 0.000 0.915 288 D HN 0.649 nan 8.370 nan 0.000 0.526 289 I N -3.180 117.339 120.570 -0.085 0.000 4.082 289 I HA 0.248 4.914 4.170 0.827 0.000 0.337 289 I C 1.562 177.667 176.117 -0.021 0.000 1.352 289 I CA -0.331 60.919 61.300 -0.083 0.000 1.097 289 I CB 0.392 38.211 38.000 -0.302 0.000 1.048 289 I HN -0.294 nan 8.210 nan 0.000 0.393 290 R N 1.823 122.317 120.500 -0.010 0.000 2.096 290 R HA -0.100 4.736 4.340 0.827 0.000 0.235 290 R C 2.098 178.479 176.300 0.136 0.000 1.127 290 R CA 1.471 57.570 56.100 -0.002 0.000 0.968 290 R CB -0.271 30.058 30.300 0.050 0.000 0.861 290 R HN 0.371 nan 8.270 nan 0.000 0.440 291 K N 0.635 121.141 120.400 0.177 0.000 2.074 291 K HA -0.188 4.628 4.320 0.827 0.000 0.209 291 K C 1.438 178.142 176.600 0.174 0.000 1.048 291 K CA 1.887 58.296 56.287 0.203 0.000 0.926 291 K CB 0.023 32.597 32.500 0.123 0.000 0.713 291 K HN 0.142 nan 8.250 nan 0.000 0.444 292 D N 0.433 120.909 120.400 0.126 0.000 2.149 292 D HA -0.119 5.017 4.640 0.827 0.000 0.201 292 D C 1.969 178.327 176.300 0.097 0.000 0.972 292 D CA 0.862 54.933 54.000 0.117 0.000 0.835 292 D CB -0.016 40.869 40.800 0.142 0.000 0.966 292 D HN 0.224 nan 8.370 nan 0.000 0.476 293 L N -0.236 121.016 121.223 0.049 0.000 2.027 293 L HA -0.178 4.658 4.340 0.827 0.000 0.206 293 L C 2.471 179.330 176.870 -0.017 0.000 1.074 293 L CA 0.927 55.751 54.840 -0.027 0.000 0.745 293 L CB -0.577 41.397 42.059 -0.142 0.000 0.898 293 L HN -0.001 nan 8.230 nan 0.000 0.433 294 Y N 0.299 120.627 120.300 0.048 0.000 2.207 294 Y HA -0.242 4.805 4.550 0.827 0.000 0.287 294 Y C 2.555 178.486 175.900 0.052 0.000 1.156 294 Y CA 1.234 59.367 58.100 0.055 0.000 1.182 294 Y CB -0.619 37.877 38.460 0.058 0.000 0.979 294 Y HN 0.141 nan 8.280 nan 0.000 0.521 295 A N -0.859 122.084 122.820 0.206 0.000 2.238 295 A HA 0.017 4.833 4.320 0.827 0.000 0.208 295 A C 0.757 178.399 177.584 0.097 0.000 1.177 295 A CA 0.619 52.736 52.037 0.133 0.000 0.804 295 A CB -0.245 18.821 19.000 0.110 0.000 0.823 295 A HN 0.383 nan 8.150 nan 0.000 0.482 296 N N 0.921 119.674 118.700 0.087 0.000 2.664 296 N HA 0.071 5.307 4.740 0.827 0.000 0.287 296 N C -1.401 174.138 175.510 0.049 0.000 1.869 296 N CA -0.163 52.925 53.050 0.063 0.000 0.832 296 N CB 0.327 38.849 38.487 0.058 0.000 1.293 296 N HN 0.314 nan 8.380 nan 0.000 0.498 297 N N 1.156 119.891 118.700 0.058 0.000 2.402 297 N HA 0.146 5.382 4.740 0.827 0.000 0.252 297 N C -0.479 175.057 175.510 0.043 0.000 1.118 297 N CA 0.140 53.219 53.050 0.048 0.000 0.945 297 N CB 1.601 40.131 38.487 0.072 0.000 1.147 297 N HN -0.036 nan 8.380 nan 0.000 0.495 298 V N 4.352 124.282 119.914 0.027 0.000 2.427 298 V HA 0.350 4.966 4.120 0.827 0.000 0.286 298 V C 0.483 176.589 176.094 0.020 0.000 1.034 298 V CA -0.444 61.871 62.300 0.024 0.000 0.893 298 V CB 1.658 33.489 31.823 0.014 0.000 0.982 298 V HN 0.558 nan 8.190 nan 0.000 0.452 299 M N 3.813 123.428 119.600 0.026 0.000 2.363 299 M HA 0.556 5.533 4.480 0.827 0.000 0.343 299 M C -0.145 176.162 176.300 0.012 0.000 1.165 299 M CA 0.061 55.375 55.300 0.023 0.000 1.046 299 M CB 1.865 34.488 32.600 0.037 0.000 1.648 299 M HN 0.721 nan 8.290 nan 0.000 0.452 300 S N 1.994 117.695 115.700 0.002 0.000 2.541 300 S HA 0.898 5.864 4.470 0.827 0.000 0.271 300 S C -0.642 173.948 174.600 -0.018 0.000 1.133 300 S CA 0.202 58.397 58.200 -0.007 0.000 0.876 300 S CB 1.882 65.078 63.200 -0.007 0.000 1.105 300 S HN 1.266 nan 8.310 nan 0.000 0.470 301 G N 1.682 110.458 108.800 -0.041 0.000 2.663 301 G HA2 0.206 4.662 3.960 0.827 0.000 0.686 301 G HA3 0.206 4.662 3.960 0.827 0.000 0.686 301 G C 0.716 175.562 174.900 -0.090 0.000 1.246 301 G CA -0.086 44.978 45.100 -0.061 0.000 0.795 301 G HN 1.674 nan 8.290 nan 0.000 0.627 302 G N -0.834 107.893 108.800 -0.121 0.000 2.450 302 G HA2 0.026 4.482 3.960 0.827 0.000 0.220 302 G HA3 0.026 4.482 3.960 0.827 0.000 0.220 302 G C 1.689 176.507 174.900 -0.137 0.000 1.130 302 G CA 2.250 47.258 45.100 -0.152 0.000 0.760 302 G HN 1.316 nan 8.290 nan 0.000 0.557 303 T N 0.639 115.154 114.554 -0.064 0.000 3.118 303 T HA -0.002 4.844 4.350 0.827 0.000 0.260 303 T C 2.393 177.154 174.700 0.103 0.000 1.139 303 T CA 1.479 63.592 62.100 0.023 0.000 1.085 303 T CB -0.182 68.727 68.868 0.070 0.000 0.934 303 T HN 0.546 nan 8.240 nan 0.000 0.518 304 T N -0.862 113.708 114.554 0.028 0.000 3.144 304 T HA 0.192 5.039 4.350 0.827 0.000 0.249 304 T C 1.619 176.345 174.700 0.042 0.000 1.089 304 T CA -0.151 61.991 62.100 0.071 0.000 0.989 304 T CB -0.245 68.644 68.868 0.036 0.000 0.992 304 T HN 0.067 nan 8.240 nan 0.000 0.540 305 M N 0.688 120.239 119.600 -0.081 0.000 2.619 305 M HA 0.241 5.217 4.480 0.827 0.000 0.251 305 M C -0.314 175.925 176.300 -0.101 0.000 1.106 305 M CA -0.219 55.008 55.300 -0.123 0.000 1.086 305 M CB -1.132 31.346 32.600 -0.204 0.000 1.465 305 M HN 0.341 nan 8.290 nan 0.000 0.506 306 Y N 1.876 122.210 120.300 0.055 0.000 2.721 306 Y HA 0.038 5.084 4.550 0.827 0.000 0.329 306 Y C -1.643 174.325 175.900 0.113 0.000 1.211 306 Y CA -1.732 56.425 58.100 0.096 0.000 1.512 306 Y CB -0.672 37.857 38.460 0.116 0.000 1.249 306 Y HN 0.106 nan 8.280 nan 0.000 0.549 307 P HA 0.054 nan 4.420 nan 0.000 0.265 307 P C 0.834 178.280 177.300 0.244 0.000 1.193 307 P CA 1.344 64.562 63.100 0.196 0.000 0.765 307 P CB 0.700 32.489 31.700 0.149 0.000 0.823 308 G N 2.675 111.575 108.800 0.166 0.000 2.241 308 G HA2 -0.331 4.125 3.960 0.827 0.000 0.244 308 G HA3 -0.331 4.125 3.960 0.827 0.000 0.244 308 G C 0.932 175.915 174.900 0.139 0.000 0.998 308 G CA 0.206 45.396 45.100 0.149 0.000 0.621 308 G HN 0.553 nan 8.290 nan 0.000 0.519 309 I N 1.147 121.829 120.570 0.187 0.000 2.286 309 I HA 0.083 4.749 4.170 0.827 0.000 0.248 309 I C 2.927 179.151 176.117 0.178 0.000 1.115 309 I CA 2.199 63.633 61.300 0.223 0.000 1.392 309 I CB -0.218 37.940 38.000 0.264 0.000 1.065 309 I HN 0.379 nan 8.210 nan 0.000 0.418 310 A N 0.351 123.248 122.820 0.129 0.000 1.877 310 A HA -0.244 4.572 4.320 0.827 0.000 0.216 310 A C 1.949 179.580 177.584 0.079 0.000 1.186 310 A CA 2.080 54.178 52.037 0.101 0.000 0.620 310 A CB -0.744 18.303 19.000 0.078 0.000 0.822 310 A HN 0.444 nan 8.150 nan 0.000 0.443 311 D N -0.785 119.650 120.400 0.057 0.000 2.117 311 D HA -0.147 4.989 4.640 0.827 0.000 0.197 311 D C 2.104 178.405 176.300 0.001 0.000 0.987 311 D CA 1.528 55.544 54.000 0.027 0.000 0.829 311 D CB -0.277 40.533 40.800 0.016 0.000 0.961 311 D HN 0.364 nan 8.370 nan 0.000 0.460 312 R N 0.394 120.885 120.500 -0.016 0.000 2.073 312 R HA -0.045 4.791 4.340 0.827 0.000 0.234 312 R C 2.139 178.401 176.300 -0.063 0.000 1.134 312 R CA 1.066 57.091 56.100 -0.125 0.000 0.952 312 R CB -0.555 29.580 30.300 -0.274 0.000 0.850 312 R HN 0.034 nan 8.270 nan 0.000 0.433 313 M N 0.416 120.075 119.600 0.098 0.000 2.080 313 M HA -0.181 4.795 4.480 0.827 0.000 0.260 313 M C 2.187 178.555 176.300 0.114 0.000 1.068 313 M CA 1.897 57.305 55.300 0.180 0.000 1.109 313 M CB -0.959 31.766 32.600 0.208 0.000 1.342 313 M HN 0.252 nan 8.290 nan 0.000 0.405 314 Q N 0.701 120.548 119.800 0.079 0.000 2.077 314 Q HA -0.209 4.628 4.340 0.827 0.000 0.206 314 Q C 1.986 178.007 176.000 0.035 0.000 0.989 314 Q CA 2.192 58.032 55.803 0.061 0.000 0.853 314 Q CB -0.307 28.457 28.738 0.043 0.000 0.907 314 Q HN 0.416 nan 8.270 nan 0.000 0.418 315 K N -0.614 119.787 120.400 0.002 0.000 2.057 315 K HA -0.167 4.649 4.320 0.827 0.000 0.206 315 K C 1.810 178.395 176.600 -0.024 0.000 1.050 315 K CA 1.458 57.729 56.287 -0.027 0.000 0.935 315 K CB 0.032 32.494 32.500 -0.064 0.000 0.715 315 K HN 0.232 nan 8.250 nan 0.000 0.439 316 E N 0.751 120.941 120.200 -0.017 0.000 2.072 316 E HA -0.137 4.709 4.350 0.827 0.000 0.190 316 E C 2.075 178.725 176.600 0.083 0.000 0.982 316 E CA 0.715 57.127 56.400 0.019 0.000 0.803 316 E CB -0.056 29.660 29.700 0.026 0.000 0.755 316 E HN 0.322 nan 8.360 nan 0.000 0.453 317 I N 1.339 121.982 120.570 0.121 0.000 2.315 317 I HA -0.157 4.509 4.170 0.827 0.000 0.248 317 I C 2.209 178.368 176.117 0.070 0.000 1.117 317 I CA 1.094 62.487 61.300 0.154 0.000 1.404 317 I CB -1.580 36.564 38.000 0.240 0.000 1.071 317 I HN 0.040 nan 8.210 nan 0.000 0.419 318 T N 1.564 116.137 114.554 0.031 0.000 2.720 318 T HA -0.153 4.693 4.350 0.827 0.000 0.268 318 T C 2.024 176.697 174.700 -0.045 0.000 1.037 318 T CA 1.677 63.765 62.100 -0.020 0.000 1.144 318 T CB -0.268 68.590 68.868 -0.016 0.000 0.864 318 T HN 0.461 nan 8.240 nan 0.000 0.444 319 A N 0.628 123.424 122.820 -0.040 0.000 1.969 319 A HA 0.106 4.922 4.320 0.827 0.000 0.218 319 A C 2.222 179.744 177.584 -0.104 0.000 1.169 319 A CA 1.025 53.027 52.037 -0.058 0.000 0.635 319 A CB -0.558 18.414 19.000 -0.045 0.000 0.810 319 A HN 0.486 nan 8.150 nan 0.000 0.445 320 L N -0.963 120.164 121.223 -0.160 0.000 2.202 320 L HA 0.168 5.004 4.340 0.827 0.000 0.205 320 L C 1.674 178.380 176.870 -0.275 0.000 1.083 320 L CA 0.290 54.901 54.840 -0.381 0.000 0.790 320 L CB -0.471 41.126 42.059 -0.771 0.000 0.942 320 L HN 0.345 nan 8.230 nan 0.000 0.452 321 A N 0.293 123.052 122.820 -0.100 0.000 2.366 321 A HA 0.393 5.209 4.320 0.827 0.000 0.249 321 A C -2.166 175.363 177.584 -0.092 0.000 1.084 321 A CA -1.047 50.957 52.037 -0.054 0.000 0.794 321 A CB -0.590 18.198 19.000 -0.353 0.000 1.034 321 A HN -0.029 nan 8.150 nan 0.000 0.491 322 P HA 0.052 nan 4.420 nan 0.000 0.266 322 P C 0.954 178.200 177.300 -0.090 0.000 1.195 322 P CA 0.514 63.578 63.100 -0.060 0.000 0.768 322 P CB 0.622 32.299 31.700 -0.038 0.000 0.838 323 S N 0.866 116.532 115.700 -0.057 0.000 2.419 323 S HA -0.191 4.775 4.470 0.827 0.000 0.235 323 S C 1.485 176.052 174.600 -0.054 0.000 1.019 323 S CA 1.823 59.992 58.200 -0.053 0.000 0.982 323 S CB -1.581 61.599 63.200 -0.034 0.000 0.789 323 S HN 0.633 nan 8.310 nan 0.000 0.490 324 T N -1.967 112.556 114.554 -0.051 0.000 3.129 324 T HA 0.355 5.201 4.350 0.827 0.000 0.251 324 T C 0.343 175.010 174.700 -0.055 0.000 1.117 324 T CA -0.282 61.794 62.100 -0.041 0.000 1.034 324 T CB -0.441 68.412 68.868 -0.024 0.000 0.968 324 T HN 0.286 nan 8.240 nan 0.000 0.526 325 M N 2.686 122.224 119.600 -0.104 0.000 2.185 325 M HA 0.399 5.375 4.480 0.827 0.000 0.357 325 M C -0.092 176.146 176.300 -0.104 0.000 1.260 325 M CA -0.648 54.565 55.300 -0.144 0.000 1.124 325 M CB 0.917 33.303 32.600 -0.357 0.000 1.600 325 M HN 0.017 nan 8.290 nan 0.000 0.467 326 K N 5.454 125.831 120.400 -0.039 0.000 2.316 326 K HA 0.349 5.166 4.320 0.827 0.000 0.289 326 K C -1.453 175.169 176.600 0.036 0.000 1.070 326 K CA -0.029 56.260 56.287 0.004 0.000 0.928 326 K CB 0.179 32.697 32.500 0.029 0.000 1.039 326 K HN 0.599 nan 8.250 nan 0.000 0.480 327 I N 4.348 124.940 120.570 0.036 0.000 2.377 327 I HA 0.388 5.054 4.170 0.827 0.000 0.293 327 I C -0.417 175.752 176.117 0.088 0.000 0.987 327 I CA -0.551 60.805 61.300 0.093 0.000 1.185 327 I CB 1.314 39.359 38.000 0.076 0.000 1.341 327 I HN 0.693 nan 8.210 nan 0.000 0.455 328 K N 6.456 126.921 120.400 0.108 0.000 2.565 328 K HA 0.506 5.322 4.320 0.827 0.000 0.249 328 K C -1.640 175.011 176.600 0.085 0.000 0.958 328 K CA -0.551 55.786 56.287 0.083 0.000 0.806 328 K CB 1.829 34.372 32.500 0.071 0.000 1.194 328 K HN 0.360 nan 8.250 nan 0.000 0.434 329 I N 5.803 126.419 120.570 0.076 0.000 2.312 329 I HA 0.290 4.957 4.170 0.827 0.000 0.290 329 I C -0.199 175.954 176.117 0.060 0.000 1.008 329 I CA -0.883 60.461 61.300 0.074 0.000 1.226 329 I CB 0.765 38.813 38.000 0.081 0.000 1.371 329 I HN 0.513 nan 8.210 nan 0.000 0.468 330 I N 5.710 126.313 120.570 0.054 0.000 2.321 330 I HA 0.470 5.136 4.170 0.827 0.000 0.291 330 I C 0.534 176.678 176.117 0.044 0.000 0.998 330 I CA -0.014 61.314 61.300 0.046 0.000 1.227 330 I CB 1.542 39.566 38.000 0.041 0.000 1.368 330 I HN 0.663 nan 8.210 nan 0.000 0.466 331 A N 7.883 130.729 122.820 0.043 0.000 2.709 331 A HA 0.737 5.553 4.320 0.827 0.000 0.332 331 A C -2.539 175.066 177.584 0.034 0.000 1.241 331 A CA -1.326 50.736 52.037 0.040 0.000 0.782 331 A CB -0.336 18.694 19.000 0.049 0.000 1.109 331 A HN 0.432 nan 8.150 nan 0.000 0.472 332 P HA 0.190 nan 4.420 nan 0.000 0.268 332 P C -1.849 175.469 177.300 0.029 0.000 1.205 332 P CA -1.114 62.006 63.100 0.034 0.000 0.771 332 P CB 0.642 32.365 31.700 0.038 0.000 0.858 333 P HA -0.150 nan 4.420 nan 0.000 0.222 333 P C 0.762 178.081 177.300 0.033 0.000 1.147 333 P CA 1.388 64.505 63.100 0.028 0.000 0.790 333 P CB 0.064 31.784 31.700 0.032 0.000 0.780 334 E N 1.139 121.371 120.200 0.054 0.000 2.368 334 E HA -0.047 4.800 4.350 0.827 0.000 0.188 334 E C 1.405 178.041 176.600 0.059 0.000 1.061 334 E CA -0.158 56.297 56.400 0.091 0.000 0.933 334 E CB -0.658 29.124 29.700 0.137 0.000 1.091 334 E HN 0.365 nan 8.360 nan 0.000 0.458 335 R N 1.067 121.567 120.500 0.001 0.000 2.328 335 R HA 0.022 4.858 4.340 0.827 0.000 0.207 335 R C 1.385 177.617 176.300 -0.113 0.000 1.056 335 R CA 0.539 56.624 56.100 -0.025 0.000 1.016 335 R CB -0.359 29.932 30.300 -0.015 0.000 0.872 335 R HN -0.019 nan 8.270 nan 0.000 0.471 336 K N 0.229 120.471 120.400 -0.262 0.000 2.209 336 K HA -0.122 4.694 4.320 0.827 0.000 0.204 336 K C 0.300 176.523 176.600 -0.629 0.000 1.048 336 K CA 1.416 57.373 56.287 -0.550 0.000 0.940 336 K CB 0.032 31.980 32.500 -0.920 0.000 0.729 336 K HN 0.398 nan 8.250 nan 0.000 0.451 337 Y N -1.358 118.962 120.300 0.032 0.000 2.707 337 Y HA 0.210 5.257 4.550 0.827 0.000 0.249 337 Y C 1.610 177.590 175.900 0.135 0.000 1.166 337 Y CA -0.547 57.599 58.100 0.077 0.000 1.184 337 Y CB 0.803 39.290 38.460 0.045 0.000 1.240 337 Y HN -0.093 nan 8.280 nan 0.000 0.547 338 S N 0.237 116.036 115.700 0.166 0.000 2.374 338 S HA -0.198 4.768 4.470 0.827 0.000 0.227 338 S C 2.156 176.828 174.600 0.120 0.000 1.037 338 S CA 1.791 60.067 58.200 0.127 0.000 1.024 338 S CB -0.371 62.863 63.200 0.056 0.000 0.861 338 S HN 0.308 nan 8.310 nan 0.000 0.456 339 V N -0.022 119.958 119.914 0.111 0.000 2.255 339 V HA -0.216 4.400 4.120 0.827 0.000 0.247 339 V C 1.840 177.996 176.094 0.102 0.000 1.051 339 V CA 1.998 64.342 62.300 0.072 0.000 1.018 339 V CB -0.768 31.096 31.823 0.069 0.000 0.641 339 V HN 0.704 nan 8.190 nan 0.000 0.445 340 W N 0.460 121.787 121.300 0.045 0.000 2.335 340 W HA -0.190 4.962 4.660 0.820 0.000 0.311 340 W C 2.265 178.799 176.519 0.025 0.000 1.213 340 W CA 1.928 59.296 57.345 0.038 0.000 1.274 340 W CB -0.216 29.279 29.460 0.058 0.000 1.148 340 W HN 0.176 nan 8.180 nan 0.000 0.498 341 I N 0.544 121.336 120.570 0.370 0.000 2.208 341 I HA -0.247 4.419 4.170 0.827 0.000 0.245 341 I C 2.662 178.749 176.117 -0.049 0.000 1.097 341 I CA 1.604 63.029 61.300 0.208 0.000 1.363 341 I CB -1.287 36.874 38.000 0.269 0.000 1.051 341 I HN 0.191 nan 8.210 nan 0.000 0.413 342 G N 0.396 109.179 108.800 -0.029 0.000 2.442 342 G HA2 -0.204 4.253 3.960 0.827 0.000 0.219 342 G HA3 -0.204 4.253 3.960 0.827 0.000 0.219 342 G C 1.690 176.495 174.900 -0.157 0.000 1.141 342 G CA 0.897 45.969 45.100 -0.047 0.000 0.763 342 G HN 0.514 nan 8.290 nan 0.000 0.554 343 G N 0.199 108.830 108.800 -0.281 0.000 2.394 343 G HA2 -0.136 4.321 3.960 0.827 0.000 0.215 343 G HA3 -0.136 4.321 3.960 0.827 0.000 0.215 343 G C 2.052 176.655 174.900 -0.495 0.000 1.165 343 G CA 1.433 46.297 45.100 -0.395 0.000 0.784 343 G HN 0.490 nan 8.290 nan 0.000 0.535 344 S N 0.153 115.443 115.700 -0.683 0.000 2.383 344 S HA -0.087 4.880 4.470 0.827 0.000 0.229 344 S C 2.374 176.804 174.600 -0.284 0.000 1.030 344 S CA 1.228 59.083 58.200 -0.576 0.000 1.002 344 S CB -0.263 62.522 63.200 -0.693 0.000 0.829 344 S HN 0.377 nan 8.310 nan 0.000 0.467 345 I N 0.562 120.987 120.570 -0.242 0.000 2.193 345 I HA -0.091 4.575 4.170 0.827 0.000 0.240 345 I C 2.354 178.313 176.117 -0.263 0.000 1.084 345 I CA 0.847 62.039 61.300 -0.180 0.000 1.365 345 I CB -0.455 37.467 38.000 -0.130 0.000 1.064 345 I HN 0.311 nan 8.210 nan 0.000 0.410 346 L N 1.566 122.561 121.223 -0.381 0.000 1.990 346 L HA -0.220 4.616 4.340 0.827 0.000 0.213 346 L C 2.533 178.928 176.870 -0.791 0.000 1.072 346 L CA 2.351 56.796 54.840 -0.658 0.000 0.755 346 L CB -0.797 40.773 42.059 -0.815 0.000 0.889 346 L HN 0.225 nan 8.230 nan 0.000 0.432 347 A N -1.955 120.485 122.820 -0.632 0.000 2.070 347 A HA -0.153 4.663 4.320 0.827 0.000 0.220 347 A C 2.322 179.937 177.584 0.051 0.000 1.159 347 A CA 1.847 53.731 52.037 -0.254 0.000 0.656 347 A CB -0.688 18.303 19.000 -0.015 0.000 0.800 347 A HN 0.569 nan 8.150 nan 0.000 0.453 348 S N -0.705 114.964 115.700 -0.051 0.000 2.478 348 S HA 0.212 5.179 4.470 0.827 0.000 0.222 348 S C 0.652 175.267 174.600 0.026 0.000 1.008 348 S CA -0.243 57.971 58.200 0.023 0.000 0.928 348 S CB -0.239 62.954 63.200 -0.012 0.000 0.781 348 S HN 0.491 nan 8.310 nan 0.000 0.518 349 L N 2.020 123.222 121.223 -0.034 0.000 2.499 349 L HA 0.075 4.912 4.340 0.827 0.000 0.273 349 L C 1.760 178.663 176.870 0.055 0.000 1.195 349 L CA -0.195 54.633 54.840 -0.019 0.000 0.882 349 L CB 0.585 42.592 42.059 -0.087 0.000 1.133 349 L HN 0.209 nan 8.230 nan 0.000 0.483 350 S N 1.867 117.587 115.700 0.034 0.000 2.365 350 S HA -0.195 4.772 4.470 0.827 0.000 0.225 350 S C 1.717 176.339 174.600 0.037 0.000 1.039 350 S CA 2.218 60.443 58.200 0.043 0.000 1.033 350 S CB -0.050 63.162 63.200 0.021 0.000 0.887 350 S HN 0.864 nan 8.310 nan 0.000 0.447 351 T N 0.632 115.196 114.554 0.016 0.000 2.803 351 T HA -0.091 4.755 4.350 0.827 0.000 0.269 351 T C 1.314 176.016 174.700 0.003 0.000 1.052 351 T CA 1.385 63.486 62.100 0.002 0.000 1.136 351 T CB -0.517 68.340 68.868 -0.018 0.000 0.864 351 T HN 0.526 nan 8.240 nan 0.000 0.467 352 F N 1.834 121.684 119.950 -0.167 0.000 2.615 352 F HA 0.077 5.098 4.527 0.824 0.000 0.297 352 F C 2.179 177.807 175.800 -0.287 0.000 1.124 352 F CA 0.315 58.142 58.000 -0.288 0.000 1.451 352 F CB -0.233 38.527 39.000 -0.401 0.000 1.103 352 F HN -0.045 nan 8.300 nan 0.000 0.569 353 Q N 0.606 120.351 119.800 -0.090 0.000 2.291 353 Q HA -0.217 4.619 4.340 0.827 0.000 0.206 353 Q C 1.914 177.920 176.000 0.009 0.000 0.976 353 Q CA 1.515 57.354 55.803 0.061 0.000 0.875 353 Q CB -0.715 28.132 28.738 0.181 0.000 0.927 353 Q HN 0.717 nan 8.270 nan 0.000 0.450 354 Q N -1.425 118.307 119.800 -0.114 0.000 2.432 354 Q HA 0.065 4.902 4.340 0.827 0.000 0.205 354 Q C 1.460 177.365 176.000 -0.159 0.000 0.945 354 Q CA 0.324 56.081 55.803 -0.078 0.000 0.924 354 Q CB 0.070 28.777 28.738 -0.051 0.000 1.016 354 Q HN 0.149 nan 8.270 nan 0.000 0.503 355 M N -0.290 119.040 119.600 -0.450 0.000 2.447 355 M HA 0.074 5.050 4.480 0.827 0.000 0.264 355 M C -0.104 176.002 176.300 -0.323 0.000 1.095 355 M CA 0.156 55.150 55.300 -0.511 0.000 1.125 355 M CB -0.788 31.192 32.600 -1.033 0.000 1.389 355 M HN 0.197 nan 8.290 nan 0.000 0.459 356 W N 1.773 122.885 121.300 -0.314 0.000 2.314 356 W HA 0.052 5.212 4.660 0.834 0.000 0.339 356 W C 0.171 176.728 176.519 0.063 0.000 1.293 356 W CA -0.392 56.919 57.345 -0.056 0.000 1.288 356 W CB -0.137 29.297 29.460 -0.042 0.000 1.186 356 W HN 0.022 nan 8.180 nan 0.000 0.566 357 I N 4.224 125.056 120.570 0.437 0.000 2.337 357 I HA 0.067 4.733 4.170 0.827 0.000 0.291 357 I C 0.998 177.351 176.117 0.395 0.000 1.046 357 I CA -0.327 61.171 61.300 0.331 0.000 1.324 357 I CB 0.091 38.279 38.000 0.314 0.000 1.409 357 I HN 0.352 nan 8.210 nan 0.000 0.494 358 T N 1.736 116.436 114.554 0.244 0.000 2.849 358 T HA 0.214 5.061 4.350 0.827 0.000 0.284 358 T C 1.021 175.750 174.700 0.048 0.000 1.004 358 T CA -0.728 61.484 62.100 0.188 0.000 1.021 358 T CB 1.703 70.626 68.868 0.092 0.000 1.013 358 T HN 0.614 nan 8.240 nan 0.000 0.527 359 K N 0.226 120.658 120.400 0.053 0.000 2.063 359 K HA -0.217 4.599 4.320 0.827 0.000 0.208 359 K C 2.461 178.948 176.600 -0.190 0.000 1.048 359 K CA 1.707 57.866 56.287 -0.214 0.000 0.928 359 K CB -0.230 32.300 32.500 0.050 0.000 0.713 359 K HN 0.821 nan 8.250 nan 0.000 0.442 360 Q N 0.696 120.453 119.800 -0.072 0.000 2.061 360 Q HA -0.234 4.602 4.340 0.827 0.000 0.204 360 Q C 1.636 177.591 176.000 -0.075 0.000 0.984 360 Q CA 1.993 57.761 55.803 -0.058 0.000 0.846 360 Q CB 0.036 28.758 28.738 -0.027 0.000 0.902 360 Q HN 0.393 nan 8.270 nan 0.000 0.421 361 E N -0.694 119.470 120.200 -0.059 0.000 2.077 361 E HA -0.228 4.618 4.350 0.827 0.000 0.193 361 E C 1.745 178.291 176.600 -0.091 0.000 0.989 361 E CA 1.282 57.653 56.400 -0.049 0.000 0.800 361 E CB -0.241 29.462 29.700 0.005 0.000 0.746 361 E HN 0.466 nan 8.360 nan 0.000 0.452 362 Y N 2.064 122.168 120.300 -0.328 0.000 2.181 362 Y HA -0.211 4.841 4.550 0.837 0.000 0.288 362 Y C 1.634 177.368 175.900 -0.276 0.000 1.146 362 Y CA 1.699 59.556 58.100 -0.406 0.000 1.164 362 Y CB 0.013 37.893 38.460 -0.967 0.000 0.982 362 Y HN -0.049 nan 8.280 nan 0.000 0.515 363 D N 0.018 120.280 120.400 -0.230 0.000 2.178 363 D HA -0.138 4.999 4.640 0.827 0.000 0.201 363 D C 1.929 178.108 176.300 -0.202 0.000 0.980 363 D CA 1.379 55.253 54.000 -0.211 0.000 0.842 363 D CB -0.129 40.613 40.800 -0.097 0.000 0.948 363 D HN 0.448 nan 8.370 nan 0.000 0.472 364 E N 0.562 120.665 120.200 -0.160 0.000 2.001 364 E HA 0.063 4.909 4.350 0.827 0.000 0.193 364 E C 0.995 177.510 176.600 -0.142 0.000 0.994 364 E CA 0.998 57.327 56.400 -0.120 0.000 0.815 364 E CB -0.127 29.524 29.700 -0.080 0.000 0.770 364 E HN 0.172 nan 8.360 nan 0.000 0.453 365 A N -0.562 122.168 122.820 -0.151 0.000 2.529 365 A HA 0.657 5.473 4.320 0.827 0.000 0.269 365 A C 0.844 178.276 177.584 -0.253 0.000 1.509 365 A CA -0.037 51.912 52.037 -0.146 0.000 0.857 365 A CB -0.249 18.700 19.000 -0.086 0.000 1.531 365 A HN 0.350 nan 8.150 nan 0.000 0.541 366 G N -2.387 106.291 108.800 -0.203 0.000 2.671 366 G HA2 0.495 4.952 3.960 0.827 0.000 0.275 366 G HA3 0.495 4.952 3.960 0.827 0.000 0.275 366 G C -2.185 172.600 174.900 -0.191 0.000 1.368 366 G CA -0.823 44.114 45.100 -0.271 0.000 1.044 366 G HN 0.333 nan 8.290 nan 0.000 0.543 367 P HA -0.083 nan 4.420 nan 0.000 0.221 367 P C 1.991 179.320 177.300 0.049 0.000 1.145 367 P CA 1.709 64.934 63.100 0.209 0.000 0.795 367 P CB 0.116 31.948 31.700 0.219 0.000 0.775 368 S N -1.248 114.464 115.700 0.020 0.000 2.547 368 S HA -0.109 4.858 4.470 0.827 0.000 0.235 368 S C 1.759 176.358 174.600 -0.002 0.000 0.980 368 S CA 0.279 58.502 58.200 0.038 0.000 0.941 368 S CB -1.362 61.926 63.200 0.146 0.000 0.763 368 S HN -0.004 nan 8.310 nan 0.000 0.532 369 I N 1.519 122.083 120.570 -0.009 0.000 2.454 369 I HA -0.019 4.647 4.170 0.827 0.000 0.254 369 I C 2.134 178.230 176.117 -0.034 0.000 1.156 369 I CA 0.578 61.882 61.300 0.007 0.000 1.433 369 I CB -0.384 37.635 38.000 0.031 0.000 1.082 369 I HN 0.289 nan 8.210 nan 0.000 0.432 370 V N 0.986 120.817 119.914 -0.139 0.000 3.241 370 V HA -0.187 4.429 4.120 0.827 0.000 0.269 370 V C 1.400 177.338 176.094 -0.259 0.000 1.151 370 V CA 1.099 63.278 62.300 -0.202 0.000 1.158 370 V CB -1.206 30.487 31.823 -0.217 0.000 0.764 370 V HN 0.459 nan 8.190 nan 0.000 0.508 371 H N 1.326 120.401 119.070 0.008 0.000 3.068 371 H HA 0.287 5.341 4.556 0.829 0.000 0.297 371 H C 1.032 176.364 175.328 0.007 0.000 1.135 371 H CA 0.407 56.458 56.048 0.005 0.000 1.207 371 H CB -0.695 29.079 29.762 0.020 0.000 1.307 371 H HN 0.493 nan 8.280 nan 0.000 0.624 372 R N 0.000 120.519 120.500 0.032 0.000 2.786 372 R HA 0.000 4.836 4.340 0.827 0.000 0.208 372 R CA 0.000 56.134 56.100 0.056 0.000 0.921 372 R CB 0.000 30.380 30.300 0.134 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535