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 1u1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVWLVGAYG IVSTTAMVGA RAIERGIAPK IGLVSELPHF EGIEKYAPFS DATA SEQUENCE FEFGGHEIRL LSNAYEAAKE HWELNRHFDR EILEAVKSDL EGIVARKGTA DATA SEQUENCE LNCGSGIKEL GDIKTLEGEG LSLAEMVSRI EEDIKSFADD ETVVINVAST DATA SEQUENCE EPLPNYSEEY HGSLEGFERM IDEDRKEYAS ASMLYAYAAL KLGLPYANFT DATA SEQUENCE PSPGSAIPAL KELAEKKGVP HAGNDGKTGE TLVKTTLAPM FAYRNMEVVG DATA SEQUENCE WMSYNILGDY DGKVLSARDN KESKVLSKDK VLEKMLGYSP YSITEIQYFP DATA SEQUENCE SLVDNKTAFD FVHFKGFLGK LMKFYFIWDA IDAIVAAPLI LDIARFLLFA DATA SEQUENCE KKKGVKGVVK EMAFFFKSPM DTNVINTHEQ FVVLKEWYSN LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.118 176.300 -0.303 0.000 1.140 1 M CA 0.000 55.099 55.300 -0.334 0.000 0.988 1 M CB 0.000 32.378 32.600 -0.370 0.000 1.302 2 K N 1.354 121.637 120.400 -0.194 0.000 2.159 2 K HA 0.789 5.073 4.320 -0.059 0.000 0.266 2 K C -1.390 175.291 176.600 0.135 0.000 0.975 2 K CA -0.828 55.400 56.287 -0.098 0.000 0.865 2 K CB 2.581 34.922 32.500 -0.265 0.000 1.087 2 K HN 0.537 nan 8.250 nan 0.000 0.446 3 V N 2.461 122.569 119.914 0.324 0.000 2.623 3 V HA 0.299 4.384 4.120 -0.059 0.000 0.304 3 V C -0.859 175.493 176.094 0.429 0.000 1.054 3 V CA -1.184 61.334 62.300 0.364 0.000 0.882 3 V CB 2.005 33.997 31.823 0.282 0.000 1.002 3 V HN 0.781 nan 8.190 nan 0.000 0.424 4 W N 5.900 127.277 121.300 0.128 0.000 2.390 4 W HA 0.737 5.362 4.660 -0.058 0.000 0.312 4 W C -1.802 174.711 176.519 -0.010 0.000 1.123 4 W CA -0.690 56.591 57.345 -0.107 0.000 1.202 4 W CB 1.760 31.150 29.460 -0.117 0.000 1.251 4 W HN 0.448 nan 8.180 nan 0.000 0.511 5 L N 6.265 127.281 121.223 -0.345 0.000 2.343 5 L HA 0.248 4.553 4.340 -0.059 0.000 0.278 5 L C 0.319 176.989 176.870 -0.332 0.000 0.996 5 L CA -0.661 54.050 54.840 -0.214 0.000 0.831 5 L CB 1.329 43.280 42.059 -0.179 0.000 1.232 5 L HN 0.037 nan 8.230 nan 0.000 0.413 6 V N 2.852 122.661 119.914 -0.174 0.000 2.788 6 V HA 0.204 4.288 4.120 -0.059 0.000 0.307 6 V C 1.327 177.286 176.094 -0.225 0.000 1.069 6 V CA 0.901 63.026 62.300 -0.292 0.000 1.173 6 V CB 0.755 32.352 31.823 -0.376 0.000 0.925 6 V HN 1.033 nan 8.190 nan 0.000 0.492 7 G N 3.798 112.468 108.800 -0.217 0.000 2.338 7 G HA2 -0.151 3.774 3.960 -0.059 0.000 0.296 7 G HA3 -0.151 3.774 3.960 -0.059 0.000 0.296 7 G C 0.862 175.658 174.900 -0.173 0.000 1.040 7 G CA 0.438 45.449 45.100 -0.149 0.000 1.004 7 G HN 1.554 nan 8.290 nan 0.000 0.509 8 A N -0.787 121.850 122.820 -0.305 0.000 2.131 8 A HA 0.102 4.386 4.320 -0.059 0.000 0.220 8 A C 1.747 179.286 177.584 -0.075 0.000 1.158 8 A CA 1.914 53.769 52.037 -0.303 0.000 0.665 8 A CB -0.225 18.466 19.000 -0.515 0.000 0.795 8 A HN 0.709 nan 8.150 nan 0.000 0.460 9 Y N -0.158 120.084 120.300 -0.096 0.000 2.466 9 Y HA 0.257 4.771 4.550 -0.059 0.000 0.272 9 Y C 1.891 177.838 175.900 0.079 0.000 1.169 9 Y CA -0.758 57.326 58.100 -0.027 0.000 1.285 9 Y CB -1.048 37.385 38.460 -0.045 0.000 1.078 9 Y HN 0.245 nan 8.280 nan 0.000 0.523 10 G N 0.326 109.209 108.800 0.138 0.000 2.593 10 G HA2 -0.002 3.922 3.960 -0.059 0.000 0.279 10 G HA3 -0.002 3.922 3.960 -0.059 0.000 0.279 10 G C 1.319 176.172 174.900 -0.079 0.000 1.329 10 G CA -0.183 44.932 45.100 0.025 0.000 1.036 10 G HN 0.304 nan 8.290 nan 0.000 0.555 11 I N -1.080 119.265 120.570 -0.376 0.000 2.494 11 I HA -0.061 4.074 4.170 -0.059 0.000 0.250 11 I C 2.666 178.740 176.117 -0.071 0.000 1.112 11 I CA 0.503 61.560 61.300 -0.404 0.000 1.438 11 I CB -0.079 37.579 38.000 -0.570 0.000 1.111 11 I HN 0.240 nan 8.210 nan 0.000 0.431 12 V N 1.138 121.011 119.914 -0.068 0.000 2.252 12 V HA -0.345 3.740 4.120 -0.059 0.000 0.249 12 V C 2.790 178.838 176.094 -0.075 0.000 1.056 12 V CA 2.366 64.639 62.300 -0.045 0.000 1.022 12 V CB -0.883 30.910 31.823 -0.050 0.000 0.641 12 V HN 0.662 nan 8.190 nan 0.000 0.445 13 S N 1.001 116.649 115.700 -0.086 0.000 2.369 13 S HA -0.310 4.125 4.470 -0.059 0.000 0.225 13 S C 2.113 176.623 174.600 -0.149 0.000 1.043 13 S CA 2.945 61.070 58.200 -0.125 0.000 1.074 13 S CB -0.978 62.164 63.200 -0.098 0.000 0.962 13 S HN 0.792 nan 8.310 nan 0.000 0.433 14 T N -1.992 112.537 114.554 -0.043 0.000 2.995 14 T HA 0.019 4.334 4.350 -0.059 0.000 0.269 14 T C 1.805 176.500 174.700 -0.008 0.000 1.091 14 T CA 1.529 63.614 62.100 -0.024 0.000 1.128 14 T CB -1.140 67.806 68.868 0.129 0.000 0.891 14 T HN 0.453 nan 8.240 nan 0.000 0.492 15 T N 1.443 116.032 114.554 0.058 0.000 3.035 15 T HA 0.313 4.628 4.350 -0.059 0.000 0.268 15 T C 2.227 176.860 174.700 -0.112 0.000 1.109 15 T CA 0.764 62.896 62.100 0.053 0.000 1.119 15 T CB -0.352 68.640 68.868 0.207 0.000 0.900 15 T HN 0.607 nan 8.240 nan 0.000 0.503 16 A N 0.932 123.655 122.820 -0.162 0.000 1.943 16 A HA 0.218 4.502 4.320 -0.059 0.000 0.213 16 A C 2.235 179.625 177.584 -0.324 0.000 1.181 16 A CA 0.515 52.416 52.037 -0.226 0.000 0.653 16 A CB -0.343 18.514 19.000 -0.238 0.000 0.833 16 A HN 0.352 nan 8.150 nan 0.000 0.451 17 M N -0.408 118.913 119.600 -0.465 0.000 2.066 17 M HA -0.138 4.306 4.480 -0.059 0.000 0.259 17 M C 2.181 178.303 176.300 -0.298 0.000 1.074 17 M CA 1.703 56.600 55.300 -0.671 0.000 1.114 17 M CB -0.726 31.456 32.600 -0.698 0.000 1.306 17 M HN 0.235 nan 8.290 nan 0.000 0.411 18 V N 0.685 120.463 119.914 -0.227 0.000 2.231 18 V HA -0.253 3.831 4.120 -0.059 0.000 0.248 18 V C 2.639 178.596 176.094 -0.228 0.000 1.054 18 V CA 2.358 64.535 62.300 -0.205 0.000 1.015 18 V CB -1.953 29.695 31.823 -0.293 0.000 0.638 18 V HN 0.699 nan 8.190 nan 0.000 0.444 19 G N -0.522 108.109 108.800 -0.283 0.000 2.476 19 G HA2 -0.291 3.634 3.960 -0.059 0.000 0.218 19 G HA3 -0.291 3.634 3.960 -0.059 0.000 0.218 19 G C 1.757 176.633 174.900 -0.040 0.000 1.164 19 G CA 1.595 46.580 45.100 -0.192 0.000 0.768 19 G HN 0.681 nan 8.290 nan 0.000 0.560 20 A N 1.330 124.155 122.820 0.007 0.000 1.863 20 A HA -0.205 4.080 4.320 -0.059 0.000 0.218 20 A C 2.536 180.264 177.584 0.240 0.000 1.233 20 A CA 2.544 54.698 52.037 0.194 0.000 0.655 20 A CB -0.513 18.560 19.000 0.121 0.000 0.839 20 A HN 0.319 nan 8.150 nan 0.000 0.454 21 R N -0.282 120.312 120.500 0.156 0.000 2.081 21 R HA -0.052 4.252 4.340 -0.059 0.000 0.235 21 R C 2.355 178.684 176.300 0.048 0.000 1.131 21 R CA 1.491 57.667 56.100 0.127 0.000 0.960 21 R CB -1.744 28.616 30.300 0.100 0.000 0.856 21 R HN 0.564 nan 8.270 nan 0.000 0.436 22 A N 1.357 124.172 122.820 -0.009 0.000 1.948 22 A HA -0.142 4.143 4.320 -0.059 0.000 0.220 22 A C 2.267 179.818 177.584 -0.055 0.000 1.177 22 A CA 1.604 53.611 52.037 -0.050 0.000 0.636 22 A CB -0.467 18.467 19.000 -0.110 0.000 0.815 22 A HN 0.276 nan 8.150 nan 0.000 0.449 23 I N -1.753 118.780 120.570 -0.061 0.000 3.035 23 I HA -0.047 4.088 4.170 -0.059 0.000 0.271 23 I C 2.243 178.261 176.117 -0.166 0.000 1.190 23 I CA 0.479 61.676 61.300 -0.172 0.000 1.472 23 I CB -0.142 37.644 38.000 -0.357 0.000 1.116 23 I HN 0.329 nan 8.210 nan 0.000 0.443 24 E N 1.065 121.273 120.200 0.012 0.000 2.072 24 E HA -0.173 4.142 4.350 -0.059 0.000 0.191 24 E C 2.272 178.886 176.600 0.024 0.000 0.985 24 E CA 1.055 57.507 56.400 0.087 0.000 0.801 24 E CB 0.100 29.939 29.700 0.231 0.000 0.750 24 E HN 0.379 nan 8.360 nan 0.000 0.452 25 R N -1.100 119.410 120.500 0.017 0.000 2.075 25 R HA -0.021 4.284 4.340 -0.059 0.000 0.232 25 R C 1.456 177.744 176.300 -0.021 0.000 1.126 25 R CA 1.108 57.210 56.100 0.003 0.000 0.963 25 R CB 0.117 30.419 30.300 0.004 0.000 0.858 25 R HN 0.313 nan 8.270 nan 0.000 0.435 26 G N 0.663 109.437 108.800 -0.042 0.000 2.198 26 G HA2 -0.142 3.782 3.960 -0.059 0.000 0.156 26 G HA3 -0.142 3.782 3.960 -0.059 0.000 0.156 26 G C 0.517 175.391 174.900 -0.043 0.000 1.012 26 G CA -0.016 45.054 45.100 -0.050 0.000 0.692 26 G HN 0.319 nan 8.290 nan 0.000 0.492 27 I N -1.393 119.152 120.570 -0.041 0.000 3.858 27 I HA 0.739 4.873 4.170 -0.059 0.000 0.325 27 I C 0.614 176.708 176.117 -0.038 0.000 1.403 27 I CA 0.081 61.361 61.300 -0.032 0.000 1.169 27 I CB 0.253 38.238 38.000 -0.026 0.000 1.077 27 I HN 0.570 nan 8.210 nan 0.000 0.403 28 A N 1.355 124.143 122.820 -0.053 0.000 2.597 28 A HA 0.783 5.068 4.320 -0.059 0.000 0.292 28 A C -3.013 174.528 177.584 -0.071 0.000 1.057 28 A CA -0.915 51.089 52.037 -0.055 0.000 0.674 28 A CB 0.784 19.744 19.000 -0.067 0.000 1.278 28 A HN 0.048 nan 8.150 nan 0.000 0.416 29 P HA 0.567 nan 4.420 nan 0.000 0.281 29 P C -0.424 176.835 177.300 -0.069 0.000 1.264 29 P CA -0.381 62.686 63.100 -0.055 0.000 0.824 29 P CB 0.934 32.619 31.700 -0.024 0.000 1.092 30 K N 0.118 120.475 120.400 -0.071 0.000 2.437 30 K HA 0.254 4.539 4.320 -0.059 0.000 0.198 30 K C 0.522 177.135 176.600 0.023 0.000 1.024 30 K CA -0.177 56.077 56.287 -0.055 0.000 1.148 30 K CB -0.692 31.760 32.500 -0.081 0.000 0.860 30 K HN 0.357 nan 8.250 nan 0.000 0.515 31 I N 0.876 121.459 120.570 0.022 0.000 2.948 31 I HA -0.184 3.951 4.170 -0.059 0.000 0.303 31 I C 1.519 177.677 176.117 0.070 0.000 1.224 31 I CA 1.411 62.739 61.300 0.047 0.000 1.442 31 I CB 0.352 38.373 38.000 0.035 0.000 1.328 31 I HN 0.571 nan 8.210 nan 0.000 0.578 32 G N 4.838 113.693 108.800 0.093 0.000 2.199 32 G HA2 -0.255 3.670 3.960 -0.059 0.000 0.254 32 G HA3 -0.255 3.670 3.960 -0.059 0.000 0.254 32 G C 0.050 175.040 174.900 0.150 0.000 0.982 32 G CA -0.367 44.803 45.100 0.116 0.000 0.632 32 G HN 0.446 nan 8.290 nan 0.000 0.529 33 L N 1.000 122.316 121.223 0.155 0.000 2.275 33 L HA 0.473 4.778 4.340 -0.059 0.000 0.288 33 L C 1.835 178.842 176.870 0.228 0.000 1.046 33 L CA -0.888 54.066 54.840 0.190 0.000 0.805 33 L CB 1.766 43.949 42.059 0.207 0.000 1.193 33 L HN -0.061 nan 8.230 nan 0.000 0.426 34 V N 0.878 120.966 119.914 0.291 0.000 2.649 34 V HA -0.147 3.938 4.120 -0.059 0.000 0.248 34 V C 1.903 178.226 176.094 0.382 0.000 1.054 34 V CA 1.593 64.139 62.300 0.410 0.000 1.073 34 V CB 0.150 32.342 31.823 0.615 0.000 0.699 34 V HN 0.913 nan 8.190 nan 0.000 0.463 35 S N 0.089 115.863 115.700 0.124 0.000 2.555 35 S HA -0.045 4.390 4.470 -0.059 0.000 0.230 35 S C 1.377 176.037 174.600 0.099 0.000 0.978 35 S CA 0.602 58.724 58.200 -0.129 0.000 0.934 35 S CB -0.148 62.783 63.200 -0.449 0.000 0.766 35 S HN 0.616 nan 8.310 nan 0.000 0.533 36 E N 0.819 121.128 120.200 0.182 0.000 2.476 36 E HA 0.243 4.558 4.350 -0.059 0.000 0.196 36 E C -0.156 176.557 176.600 0.189 0.000 1.029 36 E CA -0.076 56.424 56.400 0.166 0.000 0.896 36 E CB 0.076 29.860 29.700 0.140 0.000 1.012 36 E HN 0.492 nan 8.360 nan 0.000 0.475 37 L N 2.758 124.152 121.223 0.285 0.000 2.367 37 L HA 0.087 4.391 4.340 -0.059 0.000 0.275 37 L C -1.057 175.927 176.870 0.190 0.000 1.129 37 L CA -1.461 53.533 54.840 0.256 0.000 0.839 37 L CB 0.269 42.532 42.059 0.339 0.000 1.133 37 L HN -0.172 nan 8.230 nan 0.000 0.453 38 P HA -0.305 nan 4.420 nan 0.000 0.219 38 P C 1.433 178.740 177.300 0.012 0.000 1.161 38 P CA 1.747 64.883 63.100 0.060 0.000 0.909 38 P CB 0.002 31.731 31.700 0.048 0.000 0.793 39 H N -1.001 117.961 119.070 -0.180 0.000 2.407 39 H HA -0.180 4.341 4.556 -0.058 0.000 0.293 39 H C 0.951 176.052 175.328 -0.377 0.000 1.122 39 H CA 1.724 57.541 56.048 -0.385 0.000 1.232 39 H CB -0.754 28.535 29.762 -0.788 0.000 1.361 39 H HN 0.096 nan 8.280 nan 0.000 0.498 40 F N 0.500 120.431 119.950 -0.033 0.000 2.730 40 F HA 0.201 4.693 4.527 -0.060 0.000 0.295 40 F C 0.554 176.253 175.800 -0.170 0.000 1.143 40 F CA -0.211 57.586 58.000 -0.339 0.000 1.367 40 F CB -0.242 38.536 39.000 -0.371 0.000 0.970 40 F HN 0.154 nan 8.300 nan 0.000 0.514 41 E N 0.942 121.182 120.200 0.068 0.000 2.238 41 E HA 0.376 4.691 4.350 -0.059 0.000 0.264 41 E C 1.038 177.700 176.600 0.103 0.000 1.136 41 E CA 0.603 57.046 56.400 0.071 0.000 0.929 41 E CB -0.236 29.487 29.700 0.038 0.000 1.010 41 E HN 0.560 nan 8.360 nan 0.000 0.440 42 G N 4.115 112.975 108.800 0.100 0.000 2.200 42 G HA2 -0.203 3.721 3.960 -0.059 0.000 0.145 42 G HA3 -0.203 3.721 3.960 -0.059 0.000 0.145 42 G C 0.519 175.501 174.900 0.137 0.000 1.021 42 G CA 0.009 45.161 45.100 0.087 0.000 0.720 42 G HN 0.641 nan 8.290 nan 0.000 0.494 43 I N 1.130 121.795 120.570 0.159 0.000 2.716 43 I HA 0.044 4.179 4.170 -0.059 0.000 0.259 43 I C 2.605 178.778 176.117 0.092 0.000 1.172 43 I CA 1.573 62.983 61.300 0.185 0.000 1.478 43 I CB 0.048 38.022 38.000 -0.043 0.000 1.104 43 I HN 0.318 nan 8.210 nan 0.000 0.439 44 E N 2.212 122.425 120.200 0.021 0.000 2.265 44 E HA -0.272 4.043 4.350 -0.059 0.000 0.196 44 E C 1.412 177.981 176.600 -0.053 0.000 0.996 44 E CA 1.235 57.634 56.400 -0.001 0.000 0.832 44 E CB -0.528 29.178 29.700 0.010 0.000 0.756 44 E HN 0.614 nan 8.360 nan 0.000 0.491 45 K N -0.355 119.945 120.400 -0.167 0.000 2.439 45 K HA -0.048 4.237 4.320 -0.059 0.000 0.197 45 K C 1.273 177.694 176.600 -0.298 0.000 1.041 45 K CA 1.003 57.107 56.287 -0.306 0.000 0.970 45 K CB -0.168 32.030 32.500 -0.504 0.000 0.773 45 K HN 0.300 nan 8.250 nan 0.000 0.479 46 Y N 0.007 120.358 120.300 0.086 0.000 2.589 46 Y HA 0.315 4.830 4.550 -0.059 0.000 0.271 46 Y C 0.901 176.838 175.900 0.061 0.000 1.107 46 Y CA -0.446 57.720 58.100 0.109 0.000 1.273 46 Y CB 1.210 39.825 38.460 0.258 0.000 1.266 46 Y HN 0.032 nan 8.280 nan 0.000 0.504 47 A N 1.199 124.110 122.820 0.153 0.000 3.464 47 A HA 0.345 4.630 4.320 -0.059 0.000 0.243 47 A C -2.981 174.567 177.584 -0.061 0.000 1.100 47 A CA -1.044 51.002 52.037 0.015 0.000 0.957 47 A CB -0.233 18.783 19.000 0.027 0.000 1.340 47 A HN -0.132 nan 8.150 nan 0.000 0.645 48 P HA 0.151 nan 4.420 nan 0.000 0.272 48 P C -0.216 177.065 177.300 -0.032 0.000 1.240 48 P CA -0.195 62.897 63.100 -0.014 0.000 0.791 48 P CB 0.499 32.194 31.700 -0.008 0.000 0.978 49 F N 1.522 121.458 119.950 -0.023 0.000 2.512 49 F HA 0.232 4.724 4.527 -0.060 0.000 0.350 49 F C 0.475 176.302 175.800 0.045 0.000 1.212 49 F CA 0.959 59.003 58.000 0.074 0.000 1.099 49 F CB -0.180 38.897 39.000 0.129 0.000 1.238 49 F HN 0.218 nan 8.300 nan 0.000 0.600 50 S N 5.955 121.604 115.700 -0.085 0.000 2.584 50 S HA 0.583 5.018 4.470 -0.059 0.000 0.280 50 S C -1.464 172.913 174.600 -0.372 0.000 1.162 50 S CA -0.540 57.651 58.200 -0.016 0.000 0.951 50 S CB 0.255 63.433 63.200 -0.036 0.000 1.108 50 S HN 0.352 nan 8.310 nan 0.000 0.464 51 F N 1.975 121.840 119.950 -0.142 0.000 2.569 51 F HA 0.567 5.059 4.527 -0.058 0.000 0.312 51 F C 0.066 175.597 175.800 -0.448 0.000 1.109 51 F CA -0.484 57.283 58.000 -0.387 0.000 0.919 51 F CB 2.352 41.037 39.000 -0.524 0.000 1.211 51 F HN 0.574 nan 8.300 nan 0.000 0.446 52 E N 2.587 122.562 120.200 -0.376 0.000 2.199 52 E HA 0.604 4.918 4.350 -0.059 0.000 0.269 52 E C -1.539 174.927 176.600 -0.223 0.000 0.899 52 E CA -0.681 55.591 56.400 -0.213 0.000 0.772 52 E CB 2.220 31.848 29.700 -0.120 0.000 1.155 52 E HN 0.278 nan 8.360 nan 0.000 0.408 53 F N 0.616 120.776 119.950 0.349 0.000 2.561 53 F HA 0.811 5.303 4.527 -0.058 0.000 0.321 53 F C 0.688 176.585 175.800 0.163 0.000 1.065 53 F CA -0.497 57.662 58.000 0.265 0.000 0.934 53 F CB 2.519 41.570 39.000 0.086 0.000 1.215 53 F HN 0.525 nan 8.300 nan 0.000 0.471 54 G N -0.460 108.244 108.800 -0.160 0.000 2.623 54 G HA2 0.652 4.577 3.960 -0.059 0.000 0.290 54 G HA3 0.652 4.577 3.960 -0.059 0.000 0.290 54 G C -1.249 172.694 174.900 -1.594 0.000 1.437 54 G CA -0.246 44.275 45.100 -0.964 0.000 0.798 54 G HN 1.079 nan 8.290 nan 0.000 0.488 55 G N -1.410 105.950 108.800 -2.399 0.000 2.342 55 G HA2 0.545 4.470 3.960 -0.059 0.000 0.297 55 G HA3 0.545 4.470 3.960 -0.059 0.000 0.297 55 G C -2.115 172.015 174.900 -1.283 0.000 1.313 55 G CA -0.811 43.035 45.100 -2.090 0.000 0.830 55 G HN 0.818 nan 8.290 nan 0.000 0.506 56 H N -0.134 118.579 119.070 -0.595 0.000 2.524 56 H HA 0.776 5.296 4.556 -0.059 0.000 0.353 56 H C -0.692 174.472 175.328 -0.273 0.000 1.136 56 H CA -0.355 55.562 56.048 -0.217 0.000 1.193 56 H CB 2.234 32.009 29.762 0.021 0.000 1.558 56 H HN 0.316 nan 8.280 nan 0.000 0.515 57 E N 1.674 121.837 120.200 -0.061 0.000 2.366 57 E HA 0.173 4.488 4.350 -0.059 0.000 0.278 57 E C -0.217 176.397 176.600 0.022 0.000 0.923 57 E CA -0.509 55.833 56.400 -0.098 0.000 0.761 57 E CB 2.098 31.615 29.700 -0.305 0.000 1.231 57 E HN 0.691 nan 8.360 nan 0.000 0.443 58 I N -1.399 119.193 120.570 0.036 0.000 4.082 58 I HA 0.412 4.547 4.170 -0.059 0.000 0.337 58 I C 0.878 177.022 176.117 0.046 0.000 1.352 58 I CA -0.192 61.142 61.300 0.057 0.000 1.097 58 I CB 0.557 38.597 38.000 0.066 0.000 1.048 58 I HN 0.021 nan 8.210 nan 0.000 0.393 59 R N 2.020 122.548 120.500 0.046 0.000 3.463 59 R HA 0.373 4.678 4.340 -0.059 0.000 0.303 59 R C -0.439 175.939 176.300 0.131 0.000 1.370 59 R CA -1.004 55.128 56.100 0.053 0.000 1.524 59 R CB 0.353 30.645 30.300 -0.013 0.000 1.389 59 R HN 0.259 nan 8.270 nan 0.000 0.640 60 L N 2.838 124.132 121.223 0.118 0.000 2.806 60 L HA -0.108 4.196 4.340 -0.059 0.000 0.282 60 L C -0.882 176.075 176.870 0.145 0.000 1.166 60 L CA 1.351 56.281 54.840 0.151 0.000 0.969 60 L CB 0.050 42.164 42.059 0.092 0.000 1.304 60 L HN 0.389 nan 8.230 nan 0.000 0.474 61 L N 4.045 125.416 121.223 0.246 0.000 2.333 61 L HA 0.340 4.645 4.340 -0.059 0.000 0.269 61 L C 1.365 178.267 176.870 0.054 0.000 1.010 61 L CA -0.698 54.126 54.840 -0.026 0.000 0.818 61 L CB 1.914 43.669 42.059 -0.506 0.000 1.306 61 L HN 0.529 nan 8.230 nan 0.000 0.430 62 S N 1.210 116.902 115.700 -0.015 0.000 2.399 62 S HA -0.100 4.335 4.470 -0.059 0.000 0.231 62 S C 0.219 174.860 174.600 0.068 0.000 1.022 62 S CA 1.471 59.693 58.200 0.037 0.000 0.983 62 S CB -0.294 62.917 63.200 0.018 0.000 0.803 62 S HN 0.867 nan 8.310 nan 0.000 0.480 63 N N -2.534 116.148 118.700 -0.030 0.000 3.185 63 N HA 0.498 5.202 4.740 -0.059 0.000 0.238 63 N C 0.121 175.542 175.510 -0.150 0.000 1.451 63 N CA -0.093 52.995 53.050 0.063 0.000 0.888 63 N CB 0.364 38.905 38.487 0.091 0.000 1.413 63 N HN -0.137 nan 8.380 nan 0.000 0.511 64 A N -0.363 122.523 122.820 0.109 0.000 1.940 64 A HA -0.164 4.121 4.320 -0.059 0.000 0.219 64 A C 1.755 179.327 177.584 -0.020 0.000 1.176 64 A CA 1.811 53.902 52.037 0.091 0.000 0.631 64 A CB -1.303 17.803 19.000 0.177 0.000 0.814 64 A HN 0.721 nan 8.150 nan 0.000 0.446 65 Y N 0.582 120.839 120.300 -0.072 0.000 2.200 65 Y HA -0.140 4.375 4.550 -0.058 0.000 0.290 65 Y C 2.128 177.968 175.900 -0.101 0.000 1.137 65 Y CA 2.098 60.159 58.100 -0.065 0.000 1.163 65 Y CB -0.273 38.158 38.460 -0.049 0.000 0.988 65 Y HN 0.316 nan 8.280 nan 0.000 0.518 66 E N 0.491 120.529 120.200 -0.271 0.000 2.118 66 E HA -0.158 4.157 4.350 -0.059 0.000 0.195 66 E C 2.219 178.570 176.600 -0.415 0.000 0.992 66 E CA 1.396 57.584 56.400 -0.354 0.000 0.804 66 E CB -0.544 29.027 29.700 -0.215 0.000 0.741 66 E HN 0.564 nan 8.360 nan 0.000 0.458 67 A N -0.152 122.396 122.820 -0.453 0.000 2.072 67 A HA 0.203 4.488 4.320 -0.059 0.000 0.216 67 A C 2.184 179.598 177.584 -0.283 0.000 1.156 67 A CA 1.161 52.935 52.037 -0.438 0.000 0.701 67 A CB -0.221 18.491 19.000 -0.480 0.000 0.816 67 A HN 0.241 nan 8.150 nan 0.000 0.458 68 A N -0.259 122.443 122.820 -0.196 0.000 2.016 68 A HA 0.000 4.285 4.320 -0.059 0.000 0.217 68 A C 2.052 179.609 177.584 -0.045 0.000 1.162 68 A CA 1.539 53.573 52.037 -0.005 0.000 0.662 68 A CB -0.222 18.796 19.000 0.031 0.000 0.812 68 A HN 0.462 nan 8.150 nan 0.000 0.450 69 K N -0.431 119.785 120.400 -0.306 0.000 2.044 69 K HA -0.099 4.185 4.320 -0.059 0.000 0.204 69 K C 2.141 178.706 176.600 -0.057 0.000 1.049 69 K CA 1.180 57.332 56.287 -0.225 0.000 0.945 69 K CB -0.111 32.123 32.500 -0.442 0.000 0.724 69 K HN 0.637 nan 8.250 nan 0.000 0.440 70 E N 0.368 120.460 120.200 -0.180 0.000 2.085 70 E HA -0.250 4.064 4.350 -0.059 0.000 0.194 70 E C 1.509 178.085 176.600 -0.039 0.000 0.994 70 E CA 1.564 57.880 56.400 -0.140 0.000 0.801 70 E CB -0.080 29.487 29.700 -0.222 0.000 0.743 70 E HN 0.521 nan 8.360 nan 0.000 0.453 71 H N -1.822 117.322 119.070 0.124 0.000 2.423 71 H HA -0.092 4.429 4.556 -0.058 0.000 0.297 71 H C 1.463 176.931 175.328 0.234 0.000 1.075 71 H CA 1.168 57.307 56.048 0.151 0.000 1.342 71 H CB -0.129 29.749 29.762 0.193 0.000 1.395 71 H HN 0.325 nan 8.280 nan 0.000 0.530 72 W N 1.843 123.251 121.300 0.180 0.000 2.441 72 W HA -0.089 4.538 4.660 -0.055 0.000 0.302 72 W C 2.377 178.869 176.519 -0.044 0.000 1.191 72 W CA 1.193 58.537 57.345 -0.002 0.000 1.327 72 W CB 0.177 29.468 29.460 -0.283 0.000 1.128 72 W HN 0.049 nan 8.180 nan 0.000 0.522 73 E N 0.089 120.411 120.200 0.203 0.000 2.333 73 E HA -0.179 4.136 4.350 -0.059 0.000 0.198 73 E C 1.729 178.285 176.600 -0.074 0.000 1.007 73 E CA 1.484 57.939 56.400 0.092 0.000 0.845 73 E CB -0.343 29.419 29.700 0.103 0.000 0.766 73 E HN 0.378 nan 8.360 nan 0.000 0.507 74 L N -0.568 120.606 121.223 -0.082 0.000 2.425 74 L HA 0.187 4.492 4.340 -0.059 0.000 0.215 74 L C 1.831 178.603 176.870 -0.164 0.000 1.065 74 L CA 0.249 55.028 54.840 -0.102 0.000 0.842 74 L CB 0.041 42.068 42.059 -0.054 0.000 1.033 74 L HN 0.050 nan 8.230 nan 0.000 0.474 75 N N -0.009 118.566 118.700 -0.209 0.000 2.460 75 N HA 0.076 4.781 4.740 -0.059 0.000 0.193 75 N C -0.033 175.253 175.510 -0.374 0.000 1.080 75 N CA -0.014 52.905 53.050 -0.219 0.000 0.869 75 N CB 0.630 38.994 38.487 -0.205 0.000 1.201 75 N HN 0.065 nan 8.380 nan 0.000 0.457 76 R N 0.998 120.985 120.500 -0.855 0.000 3.516 76 R HA -0.183 4.122 4.340 -0.059 0.000 0.271 76 R C 0.224 176.091 176.300 -0.722 0.000 1.098 76 R CA 0.853 56.066 56.100 -1.478 0.000 0.732 76 R CB -3.019 26.683 30.300 -0.996 0.000 1.152 76 R HN 0.713 nan 8.270 nan 0.000 0.455 77 H N -1.206 117.483 119.070 -0.635 0.000 2.561 77 H HA 0.167 4.687 4.556 -0.059 0.000 0.278 77 H C 0.753 176.153 175.328 0.120 0.000 1.014 77 H CA 0.754 56.704 56.048 -0.164 0.000 1.211 77 H CB -0.117 29.648 29.762 0.005 0.000 1.365 77 H HN 0.474 nan 8.280 nan 0.000 0.594 78 F N -1.638 118.367 119.950 0.092 0.000 2.745 78 F HA 0.414 4.906 4.527 -0.060 0.000 0.316 78 F C -1.140 174.892 175.800 0.387 0.000 1.155 78 F CA -2.070 56.046 58.000 0.193 0.000 0.937 78 F CB 0.810 39.873 39.000 0.104 0.000 1.361 78 F HN -0.267 nan 8.300 nan 0.000 0.472 79 D N 1.042 121.726 120.400 0.473 0.000 2.449 79 D HA 0.113 4.718 4.640 -0.059 0.000 0.236 79 D C 1.394 177.876 176.300 0.304 0.000 1.149 79 D CA -0.013 54.190 54.000 0.338 0.000 0.878 79 D CB 0.753 41.674 40.800 0.201 0.000 1.198 79 D HN 0.728 nan 8.370 nan 0.000 0.446 80 R N 2.178 122.789 120.500 0.186 0.000 2.148 80 R HA -0.129 4.176 4.340 -0.059 0.000 0.227 80 R C 1.416 177.633 176.300 -0.137 0.000 1.103 80 R CA 0.893 56.877 56.100 -0.193 0.000 0.983 80 R CB -0.198 30.057 30.300 -0.075 0.000 0.874 80 R HN 0.532 nan 8.270 nan 0.000 0.451 81 E N 1.544 121.738 120.200 -0.009 0.000 2.031 81 E HA -0.185 4.129 4.350 -0.059 0.000 0.193 81 E C 2.050 178.643 176.600 -0.012 0.000 0.994 81 E CA 1.612 58.006 56.400 -0.011 0.000 0.800 81 E CB -0.115 29.594 29.700 0.016 0.000 0.752 81 E HN 0.413 nan 8.360 nan 0.000 0.447 82 I N 1.074 121.667 120.570 0.037 0.000 2.151 82 I HA -0.315 3.820 4.170 -0.059 0.000 0.243 82 I C 2.618 178.740 176.117 0.008 0.000 1.080 82 I CA 0.856 62.168 61.300 0.021 0.000 1.339 82 I CB -0.422 37.594 38.000 0.028 0.000 1.039 82 I HN 0.212 nan 8.210 nan 0.000 0.409 83 L N 0.673 121.920 121.223 0.040 0.000 1.994 83 L HA -0.213 4.092 4.340 -0.059 0.000 0.208 83 L C 2.412 179.256 176.870 -0.043 0.000 1.071 83 L CA 1.897 56.737 54.840 0.002 0.000 0.745 83 L CB -0.920 40.979 42.059 -0.266 0.000 0.892 83 L HN 0.248 nan 8.230 nan 0.000 0.431 84 E N -0.670 119.471 120.200 -0.099 0.000 2.130 84 E HA -0.256 4.059 4.350 -0.059 0.000 0.196 84 E C 2.079 178.628 176.600 -0.084 0.000 0.998 84 E CA 1.224 57.568 56.400 -0.094 0.000 0.806 84 E CB -0.192 29.454 29.700 -0.090 0.000 0.738 84 E HN 0.657 nan 8.360 nan 0.000 0.459 85 A N 0.518 123.302 122.820 -0.059 0.000 1.930 85 A HA -0.117 4.168 4.320 -0.059 0.000 0.217 85 A C 2.333 179.886 177.584 -0.051 0.000 1.175 85 A CA 1.144 53.152 52.037 -0.049 0.000 0.627 85 A CB -0.172 18.807 19.000 -0.034 0.000 0.815 85 A HN 0.135 nan 8.150 nan 0.000 0.443 86 V N 0.415 120.303 119.914 -0.043 0.000 3.174 86 V HA -0.120 3.965 4.120 -0.059 0.000 0.254 86 V C 2.303 178.366 176.094 -0.051 0.000 1.120 86 V CA 1.677 63.961 62.300 -0.027 0.000 1.114 86 V CB -0.364 31.453 31.823 -0.010 0.000 0.756 86 V HN 0.787 nan 8.190 nan 0.000 0.467 87 K N 1.470 121.792 120.400 -0.130 0.000 2.052 87 K HA -0.271 4.014 4.320 -0.059 0.000 0.215 87 K C 2.075 178.458 176.600 -0.361 0.000 1.053 87 K CA 2.648 58.683 56.287 -0.419 0.000 0.934 87 K CB -0.999 31.022 32.500 -0.798 0.000 0.717 87 K HN 0.277 nan 8.250 nan 0.000 0.450 88 S N 0.739 116.297 115.700 -0.236 0.000 2.383 88 S HA -0.140 4.295 4.470 -0.059 0.000 0.229 88 S C 1.201 175.764 174.600 -0.062 0.000 1.030 88 S CA 1.549 59.664 58.200 -0.142 0.000 1.002 88 S CB -0.508 62.633 63.200 -0.098 0.000 0.829 88 S HN 0.539 nan 8.310 nan 0.000 0.467 89 D N 1.351 121.734 120.400 -0.028 0.000 2.110 89 D HA 0.032 4.636 4.640 -0.059 0.000 0.202 89 D C 1.933 178.267 176.300 0.055 0.000 0.975 89 D CA 0.532 54.550 54.000 0.031 0.000 0.839 89 D CB -0.675 40.160 40.800 0.058 0.000 0.996 89 D HN 0.258 nan 8.370 nan 0.000 0.464 90 L N 1.273 122.528 121.223 0.053 0.000 2.187 90 L HA -0.145 4.160 4.340 -0.059 0.000 0.213 90 L C 2.285 179.221 176.870 0.109 0.000 1.100 90 L CA 1.246 56.141 54.840 0.092 0.000 0.765 90 L CB -0.652 41.487 42.059 0.132 0.000 0.904 90 L HN 0.234 nan 8.230 nan 0.000 0.437 91 E N 0.649 120.884 120.200 0.058 0.000 2.347 91 E HA -0.145 4.170 4.350 -0.059 0.000 0.196 91 E C 1.815 178.451 176.600 0.060 0.000 1.008 91 E CA 1.169 57.603 56.400 0.056 0.000 0.852 91 E CB 0.082 29.753 29.700 -0.049 0.000 0.783 91 E HN 0.421 nan 8.360 nan 0.000 0.505 92 G N 0.947 109.784 108.800 0.062 0.000 2.777 92 G HA2 0.098 4.022 3.960 -0.059 0.000 0.211 92 G HA3 0.098 4.022 3.960 -0.059 0.000 0.211 92 G C 0.724 175.684 174.900 0.099 0.000 1.149 92 G CA -0.272 44.871 45.100 0.072 0.000 0.785 92 G HN 0.117 nan 8.290 nan 0.000 0.536 93 I N 1.474 122.113 120.570 0.115 0.000 2.342 93 I HA 0.310 4.444 4.170 -0.059 0.000 0.291 93 I C -0.624 175.569 176.117 0.126 0.000 1.010 93 I CA -0.443 60.934 61.300 0.127 0.000 1.308 93 I CB 2.054 40.135 38.000 0.135 0.000 1.400 93 I HN -0.267 nan 8.210 nan 0.000 0.488 94 V N 6.012 125.977 119.914 0.085 0.000 2.531 94 V HA 0.618 4.703 4.120 -0.059 0.000 0.301 94 V C 0.321 176.374 176.094 -0.068 0.000 1.034 94 V CA -0.907 61.441 62.300 0.080 0.000 0.865 94 V CB 1.569 33.441 31.823 0.081 0.000 0.995 94 V HN 0.822 nan 8.190 nan 0.000 0.424 95 A N 5.444 128.155 122.820 -0.181 0.000 2.425 95 A HA 0.633 4.918 4.320 -0.059 0.000 0.249 95 A C 0.286 177.711 177.584 -0.264 0.000 1.084 95 A CA -0.226 51.526 52.037 -0.476 0.000 0.781 95 A CB 0.242 18.587 19.000 -1.092 0.000 1.019 95 A HN 0.865 nan 8.150 nan 0.000 0.490 96 R N 1.294 121.616 120.500 -0.296 0.000 2.346 96 R HA 0.328 4.633 4.340 -0.059 0.000 0.311 96 R C -0.607 175.646 176.300 -0.079 0.000 0.983 96 R CA -0.936 55.078 56.100 -0.144 0.000 0.880 96 R CB 1.103 31.341 30.300 -0.104 0.000 1.100 96 R HN 0.645 nan 8.270 nan 0.000 0.453 97 K N 1.460 121.879 120.400 0.031 0.000 2.473 97 K HA -0.027 4.258 4.320 -0.059 0.000 0.277 97 K C 0.207 176.963 176.600 0.260 0.000 1.052 97 K CA 0.550 56.900 56.287 0.104 0.000 1.114 97 K CB 0.253 32.809 32.500 0.095 0.000 0.869 97 K HN 0.775 nan 8.250 nan 0.000 0.481 98 G N 1.727 110.698 108.800 0.285 0.000 2.613 98 G HA2 0.330 4.255 3.960 -0.059 0.000 0.303 98 G HA3 0.330 4.255 3.960 -0.059 0.000 0.303 98 G C -0.651 174.400 174.900 0.252 0.000 1.312 98 G CA -0.535 44.828 45.100 0.437 0.000 1.036 98 G HN 0.562 nan 8.290 nan 0.000 0.513 99 T N -1.608 113.087 114.554 0.235 0.000 2.927 99 T HA 0.535 4.849 4.350 -0.059 0.000 0.281 99 T C 0.291 175.061 174.700 0.118 0.000 0.998 99 T CA 0.334 62.471 62.100 0.062 0.000 1.019 99 T CB 1.296 70.058 68.868 -0.176 0.000 1.061 99 T HN 1.172 nan 8.240 nan 0.000 0.518 100 A N 3.650 126.503 122.820 0.055 0.000 2.897 100 A HA 0.393 4.677 4.320 -0.059 0.000 0.230 100 A C -0.152 177.448 177.584 0.026 0.000 0.896 100 A CA -0.453 51.620 52.037 0.060 0.000 1.114 100 A CB -0.249 18.786 19.000 0.057 0.000 1.230 100 A HN 0.727 nan 8.150 nan 0.000 0.481 101 L N 1.475 122.698 121.223 -0.001 0.000 2.418 101 L HA 0.190 4.495 4.340 -0.059 0.000 0.274 101 L C 0.055 176.925 176.870 -0.000 0.000 1.135 101 L CA 0.185 55.015 54.840 -0.016 0.000 0.870 101 L CB -0.128 41.902 42.059 -0.048 0.000 1.154 101 L HN 0.665 nan 8.230 nan 0.000 0.462 102 N N 2.884 121.583 118.700 -0.002 0.000 2.610 102 N HA -0.223 4.481 4.740 -0.059 0.000 0.271 102 N C -0.302 175.220 175.510 0.020 0.000 1.146 102 N CA 0.436 53.487 53.050 0.003 0.000 0.711 102 N CB -0.737 37.748 38.487 -0.003 0.000 0.883 102 N HN 0.586 nan 8.380 nan 0.000 0.548 103 C N 1.577 120.892 119.300 0.024 0.000 2.422 103 C HA 0.400 4.825 4.460 -0.059 0.000 0.301 103 C C 1.632 176.639 174.990 0.029 0.000 1.444 103 C CA 0.606 59.645 59.018 0.035 0.000 1.771 103 C CB -1.485 26.282 27.740 0.044 0.000 2.834 103 C HN 0.864 nan 8.230 nan 0.000 0.545 104 G N 1.889 110.702 108.800 0.022 0.000 2.566 104 G HA2 -0.211 3.714 3.960 -0.059 0.000 0.308 104 G HA3 -0.211 3.714 3.960 -0.059 0.000 0.308 104 G C 0.032 174.942 174.900 0.017 0.000 1.317 104 G CA 0.136 45.247 45.100 0.019 0.000 0.930 104 G HN 0.696 nan 8.290 nan 0.000 0.547 105 S N 0.599 116.308 115.700 0.015 0.000 2.474 105 S HA 0.605 5.040 4.470 -0.059 0.000 0.320 105 S C 0.943 175.550 174.600 0.012 0.000 1.067 105 S CA 0.773 58.981 58.200 0.012 0.000 1.127 105 S CB 0.790 63.995 63.200 0.009 0.000 0.971 105 S HN 1.875 nan 8.310 nan 0.000 0.472 106 G N 2.554 111.362 108.800 0.015 0.000 4.320 106 G HA2 0.017 3.942 3.960 -0.059 0.000 0.150 106 G HA3 0.017 3.942 3.960 -0.059 0.000 0.150 106 G C 0.387 175.304 174.900 0.028 0.000 0.889 106 G CA -0.391 44.717 45.100 0.015 0.000 0.877 106 G HN 0.625 nan 8.290 nan 0.000 0.425 107 I N 2.100 122.689 120.570 0.032 0.000 3.309 107 I HA 0.301 4.436 4.170 -0.059 0.000 0.287 107 I C -0.414 175.724 176.117 0.036 0.000 1.221 107 I CA 0.144 61.466 61.300 0.038 0.000 1.575 107 I CB -0.632 37.389 38.000 0.036 0.000 1.254 107 I HN -0.112 nan 8.210 nan 0.000 0.600 108 K N 2.723 123.146 120.400 0.037 0.000 2.248 108 K HA 0.406 4.691 4.320 -0.059 0.000 0.281 108 K C -0.017 176.614 176.600 0.051 0.000 1.054 108 K CA -0.154 56.154 56.287 0.034 0.000 0.903 108 K CB 1.453 33.965 32.500 0.021 0.000 1.077 108 K HN 0.348 nan 8.250 nan 0.000 0.474 109 E N 0.845 121.074 120.200 0.047 0.000 2.115 109 E HA -0.118 4.197 4.350 -0.059 0.000 0.278 109 E C 1.034 177.661 176.600 0.046 0.000 1.063 109 E CA 0.143 56.579 56.400 0.059 0.000 2.054 109 E CB -0.517 29.233 29.700 0.083 0.000 2.945 109 E HN 0.336 nan 8.360 nan 0.000 1.097 110 L N 1.080 122.328 121.223 0.042 0.000 2.089 110 L HA -0.089 4.216 4.340 -0.059 0.000 0.213 110 L C 2.000 178.889 176.870 0.032 0.000 1.079 110 L CA 1.863 56.725 54.840 0.037 0.000 0.758 110 L CB -1.325 40.756 42.059 0.037 0.000 0.891 110 L HN 0.623 nan 8.230 nan 0.000 0.433 111 G N 0.356 109.174 108.800 0.029 0.000 5.001 111 G HA2 -0.407 3.517 3.960 -0.059 0.000 0.306 111 G HA3 -0.407 3.517 3.960 -0.059 0.000 0.306 111 G C 0.102 175.015 174.900 0.022 0.000 1.491 111 G CA 1.051 46.165 45.100 0.024 0.000 1.324 111 G HN 0.518 nan 8.290 nan 0.000 0.829 112 D N 0.966 121.380 120.400 0.022 0.000 2.551 112 D HA 0.545 5.150 4.640 -0.059 0.000 0.294 112 D C -0.253 176.062 176.300 0.024 0.000 1.201 112 D CA -0.315 53.697 54.000 0.021 0.000 0.941 112 D CB 0.761 41.572 40.800 0.018 0.000 0.995 112 D HN 0.429 nan 8.370 nan 0.000 0.502 113 I N 1.085 121.671 120.570 0.027 0.000 2.336 113 I HA 0.354 4.489 4.170 -0.059 0.000 0.292 113 I C -0.757 175.379 176.117 0.031 0.000 0.991 113 I CA -0.443 60.876 61.300 0.032 0.000 1.227 113 I CB 0.990 39.012 38.000 0.037 0.000 1.366 113 I HN -0.042 nan 8.210 nan 0.000 0.466 114 K N 4.942 125.361 120.400 0.032 0.000 2.507 114 K HA 0.515 4.800 4.320 -0.059 0.000 0.252 114 K C -0.557 176.064 176.600 0.036 0.000 0.943 114 K CA -0.303 56.002 56.287 0.030 0.000 0.808 114 K CB 1.853 34.368 32.500 0.024 0.000 1.142 114 K HN 0.743 nan 8.250 nan 0.000 0.426 115 T N 1.878 116.456 114.554 0.040 0.000 3.618 115 T HA -0.013 4.302 4.350 -0.059 0.000 0.276 115 T C -0.226 174.506 174.700 0.053 0.000 0.903 115 T CA -0.326 61.801 62.100 0.046 0.000 0.737 115 T CB -0.012 68.889 68.868 0.055 0.000 1.199 115 T HN 0.316 nan 8.240 nan 0.000 0.875 116 L N 1.138 122.393 121.223 0.052 0.000 2.741 116 L HA 0.609 4.914 4.340 -0.059 0.000 0.217 116 L C 2.104 178.989 176.870 0.024 0.000 1.579 116 L CA 1.142 56.012 54.840 0.050 0.000 2.792 116 L CB -0.445 41.658 42.059 0.074 0.000 2.589 116 L HN 0.218 nan 8.230 nan 0.000 0.856 117 E N 0.010 120.218 120.200 0.014 0.000 2.049 117 E HA -0.192 4.122 4.350 -0.059 0.000 0.198 117 E C 1.624 178.225 176.600 0.002 0.000 1.007 117 E CA 2.138 58.536 56.400 -0.004 0.000 0.809 117 E CB -0.680 29.014 29.700 -0.010 0.000 0.749 117 E HN 0.675 nan 8.360 nan 0.000 0.450 118 G N -0.009 108.799 108.800 0.012 0.000 2.535 118 G HA2 -0.252 3.673 3.960 -0.059 0.000 0.218 118 G HA3 -0.252 3.673 3.960 -0.059 0.000 0.218 118 G C 1.036 175.944 174.900 0.013 0.000 1.122 118 G CA 0.631 45.739 45.100 0.013 0.000 0.769 118 G HN 0.295 nan 8.290 nan 0.000 0.549 119 E N 0.657 120.866 120.200 0.016 0.000 2.354 119 E HA 0.373 4.688 4.350 -0.059 0.000 0.260 119 E C 1.519 178.125 176.600 0.009 0.000 1.405 119 E CA 0.020 56.430 56.400 0.016 0.000 1.728 119 E CB -0.903 28.811 29.700 0.023 0.000 1.471 119 E HN 0.229 nan 8.360 nan 0.000 0.441 120 G N 0.991 109.793 108.800 0.004 0.000 2.269 120 G HA2 -0.329 3.595 3.960 -0.059 0.000 0.277 120 G HA3 -0.329 3.595 3.960 -0.059 0.000 0.277 120 G C 0.101 174.999 174.900 -0.005 0.000 1.008 120 G CA 0.691 45.790 45.100 -0.001 0.000 0.774 120 G HN 0.364 nan 8.290 nan 0.000 0.511 121 L N 1.145 122.365 121.223 -0.006 0.000 2.417 121 L HA 0.537 4.842 4.340 -0.059 0.000 0.268 121 L C 1.450 178.306 176.870 -0.023 0.000 1.158 121 L CA 0.623 55.457 54.840 -0.011 0.000 0.819 121 L CB 1.242 43.296 42.059 -0.008 0.000 1.112 121 L HN 0.419 nan 8.230 nan 0.000 0.458 122 S N 2.015 117.698 115.700 -0.029 0.000 2.632 122 S HA 0.267 4.702 4.470 -0.059 0.000 0.267 122 S C 1.010 175.575 174.600 -0.059 0.000 1.193 122 S CA -0.595 57.579 58.200 -0.043 0.000 1.003 122 S CB 0.349 63.523 63.200 -0.043 0.000 1.073 122 S HN 0.553 nan 8.310 nan 0.000 0.553 123 L N 0.186 121.360 121.223 -0.083 0.000 2.209 123 L HA 0.094 4.399 4.340 -0.059 0.000 0.207 123 L C 2.814 179.624 176.870 -0.101 0.000 1.094 123 L CA 1.037 55.811 54.840 -0.111 0.000 0.790 123 L CB -0.851 41.111 42.059 -0.161 0.000 0.932 123 L HN 0.915 nan 8.230 nan 0.000 0.447 124 A N 0.680 123.449 122.820 -0.085 0.000 1.835 124 A HA -0.231 4.054 4.320 -0.059 0.000 0.215 124 A C 2.040 179.605 177.584 -0.032 0.000 1.199 124 A CA 1.785 53.786 52.037 -0.060 0.000 0.615 124 A CB -0.578 18.390 19.000 -0.053 0.000 0.838 124 A HN 0.502 nan 8.150 nan 0.000 0.444 125 E N -0.663 119.521 120.200 -0.026 0.000 2.265 125 E HA -0.145 4.170 4.350 -0.059 0.000 0.196 125 E C 1.923 178.518 176.600 -0.009 0.000 0.996 125 E CA 1.043 57.436 56.400 -0.011 0.000 0.832 125 E CB -0.291 29.404 29.700 -0.008 0.000 0.756 125 E HN 0.666 nan 8.360 nan 0.000 0.491 126 M N 0.545 120.129 119.600 -0.026 0.000 2.074 126 M HA -0.139 4.306 4.480 -0.059 0.000 0.258 126 M C 2.327 178.609 176.300 -0.031 0.000 1.083 126 M CA 1.193 56.473 55.300 -0.032 0.000 1.128 126 M CB -0.015 32.548 32.600 -0.062 0.000 1.301 126 M HN -0.013 nan 8.290 nan 0.000 0.417 127 V N 0.121 120.011 119.914 -0.039 0.000 2.439 127 V HA -0.313 3.772 4.120 -0.059 0.000 0.253 127 V C 2.506 178.621 176.094 0.036 0.000 1.074 127 V CA 2.194 64.494 62.300 0.001 0.000 1.076 127 V CB -1.216 30.633 31.823 0.043 0.000 0.664 127 V HN 0.700 nan 8.190 nan 0.000 0.461 128 S N -0.027 115.689 115.700 0.028 0.000 2.387 128 S HA -0.222 4.212 4.470 -0.059 0.000 0.226 128 S C 2.182 176.799 174.600 0.028 0.000 1.026 128 S CA 1.434 59.651 58.200 0.028 0.000 0.972 128 S CB -0.382 62.830 63.200 0.021 0.000 0.814 128 S HN 0.568 nan 8.310 nan 0.000 0.477 129 R N 0.481 121.002 120.500 0.035 0.000 2.081 129 R HA 0.055 4.359 4.340 -0.059 0.000 0.235 129 R C 2.148 178.515 176.300 0.111 0.000 1.131 129 R CA 1.766 57.904 56.100 0.064 0.000 0.960 129 R CB -0.464 29.877 30.300 0.069 0.000 0.856 129 R HN 0.563 nan 8.270 nan 0.000 0.436 130 I N 0.353 120.979 120.570 0.094 0.000 2.756 130 I HA -0.175 3.960 4.170 -0.059 0.000 0.262 130 I C 2.067 178.236 176.117 0.087 0.000 1.225 130 I CA 1.047 62.432 61.300 0.142 0.000 1.472 130 I CB -0.162 37.785 38.000 -0.089 0.000 1.094 130 I HN 0.309 nan 8.210 nan 0.000 0.454 131 E N 0.905 121.117 120.200 0.020 0.000 2.474 131 E HA -0.091 4.224 4.350 -0.059 0.000 0.195 131 E C 1.748 178.319 176.600 -0.048 0.000 1.039 131 E CA 0.096 56.472 56.400 -0.039 0.000 0.881 131 E CB 0.337 30.017 29.700 -0.034 0.000 0.970 131 E HN 0.383 nan 8.360 nan 0.000 0.486 132 E N 0.129 120.323 120.200 -0.010 0.000 2.476 132 E HA -0.032 4.283 4.350 -0.059 0.000 0.199 132 E C 0.408 177.002 176.600 -0.010 0.000 1.021 132 E CA 0.167 56.565 56.400 -0.004 0.000 0.907 132 E CB 0.486 30.201 29.700 0.024 0.000 0.974 132 E HN 0.337 nan 8.360 nan 0.000 0.489 133 D N 0.455 120.825 120.400 -0.051 0.000 2.431 133 D HA 0.012 4.617 4.640 -0.059 0.000 0.227 133 D C 1.869 177.917 176.300 -0.421 0.000 1.030 133 D CA 0.083 54.027 54.000 -0.094 0.000 0.897 133 D CB 0.517 41.330 40.800 0.021 0.000 1.058 133 D HN 0.220 nan 8.370 nan 0.000 0.500 134 I N 0.926 121.126 120.570 -0.618 0.000 3.226 134 I HA -0.072 4.063 4.170 -0.059 0.000 0.277 134 I C 2.105 178.091 176.117 -0.219 0.000 1.243 134 I CA 0.570 61.460 61.300 -0.684 0.000 1.459 134 I CB 0.249 37.792 38.000 -0.762 0.000 1.093 134 I HN -0.199 nan 8.210 nan 0.000 0.453 135 K N 0.740 121.055 120.400 -0.142 0.000 2.007 135 K HA -0.130 4.155 4.320 -0.059 0.000 0.206 135 K C 2.190 178.775 176.600 -0.025 0.000 1.047 135 K CA 1.959 58.206 56.287 -0.067 0.000 0.937 135 K CB 0.019 32.490 32.500 -0.049 0.000 0.718 135 K HN 0.413 nan 8.250 nan 0.000 0.438 136 S N 0.648 116.348 115.700 0.000 0.000 2.345 136 S HA -0.166 4.269 4.470 -0.059 0.000 0.220 136 S C 1.839 176.487 174.600 0.080 0.000 1.031 136 S CA 1.100 59.324 58.200 0.039 0.000 0.996 136 S CB -0.797 62.440 63.200 0.062 0.000 0.882 136 S HN 0.395 nan 8.310 nan 0.000 0.445 137 F N 3.781 123.716 119.950 -0.025 0.000 2.046 137 F HA 0.109 4.601 4.527 -0.059 0.000 0.297 137 F C 1.378 177.193 175.800 0.025 0.000 1.123 137 F CA 0.631 58.663 58.000 0.053 0.000 1.199 137 F CB -0.980 38.109 39.000 0.148 0.000 0.972 137 F HN 0.259 nan 8.300 nan 0.000 0.474 138 A N 0.764 123.609 122.820 0.042 0.000 2.407 138 A HA 0.344 4.629 4.320 -0.059 0.000 0.248 138 A C -0.206 177.311 177.584 -0.111 0.000 1.082 138 A CA 0.046 52.054 52.037 -0.050 0.000 0.785 138 A CB -0.183 18.871 19.000 0.090 0.000 1.020 138 A HN 0.644 nan 8.150 nan 0.000 0.489 139 D N 0.112 120.436 120.400 -0.127 0.000 2.723 139 D HA 0.265 4.869 4.640 -0.059 0.000 0.205 139 D C -0.032 176.232 176.300 -0.059 0.000 1.295 139 D CA 0.348 54.291 54.000 -0.096 0.000 1.112 139 D CB -0.382 40.346 40.800 -0.120 0.000 1.193 139 D HN 0.335 nan 8.370 nan 0.000 0.610 140 D N -1.055 119.312 120.400 -0.055 0.000 2.271 140 D HA 0.061 4.666 4.640 -0.059 0.000 0.206 140 D C 0.404 176.687 176.300 -0.029 0.000 0.967 140 D CA 0.594 54.572 54.000 -0.036 0.000 0.867 140 D CB 0.257 41.037 40.800 -0.034 0.000 0.960 140 D HN 0.434 nan 8.370 nan 0.000 0.509 141 E N 0.534 120.707 120.200 -0.045 0.000 2.499 141 E HA 0.146 4.460 4.350 -0.059 0.000 0.207 141 E C -0.216 176.363 176.600 -0.036 0.000 1.034 141 E CA -0.038 56.339 56.400 -0.040 0.000 1.098 141 E CB 0.658 30.321 29.700 -0.061 0.000 1.148 141 E HN 0.066 nan 8.360 nan 0.000 0.447 142 T N 1.135 115.685 114.554 -0.007 0.000 2.824 142 T HA 0.435 4.750 4.350 -0.059 0.000 0.277 142 T C 0.085 174.850 174.700 0.108 0.000 0.975 142 T CA -0.588 61.549 62.100 0.060 0.000 0.966 142 T CB 1.593 70.518 68.868 0.096 0.000 1.054 142 T HN 0.100 nan 8.240 nan 0.000 0.533 143 V N -1.734 118.290 119.914 0.183 0.000 3.000 143 V HA 0.693 4.777 4.120 -0.059 0.000 0.300 143 V C -1.020 175.229 176.094 0.259 0.000 1.251 143 V CA -1.107 61.306 62.300 0.188 0.000 0.972 143 V CB 1.375 33.289 31.823 0.151 0.000 1.065 143 V HN 0.614 nan 8.190 nan 0.000 0.431 144 V N 4.536 124.612 119.914 0.271 0.000 2.483 144 V HA 0.678 4.763 4.120 -0.059 0.000 0.295 144 V C -0.184 176.070 176.094 0.265 0.000 1.035 144 V CA -0.299 62.208 62.300 0.345 0.000 0.896 144 V CB 1.496 33.558 31.823 0.398 0.000 0.986 144 V HN 0.812 nan 8.190 nan 0.000 0.447 145 I N 3.474 124.174 120.570 0.216 0.000 2.686 145 I HA 0.414 4.549 4.170 -0.059 0.000 0.295 145 I C -0.706 175.456 176.117 0.075 0.000 1.114 145 I CA -0.625 60.714 61.300 0.065 0.000 1.038 145 I CB 2.460 40.485 38.000 0.042 0.000 1.238 145 I HN 0.563 nan 8.210 nan 0.000 0.420 146 N N 4.441 123.164 118.700 0.038 0.000 2.444 146 N HA 0.519 5.224 4.740 -0.059 0.000 0.262 146 N C -0.460 175.118 175.510 0.114 0.000 0.974 146 N CA -0.461 52.641 53.050 0.086 0.000 0.933 146 N CB 1.363 39.944 38.487 0.158 0.000 1.137 146 N HN 0.402 nan 8.380 nan 0.000 0.498 147 V N 1.162 121.116 119.914 0.066 0.000 2.872 147 V HA 0.663 4.748 4.120 -0.059 0.000 0.367 147 V C 0.575 176.703 176.094 0.058 0.000 1.343 147 V CA -0.609 61.749 62.300 0.097 0.000 1.219 147 V CB -0.386 31.426 31.823 -0.020 0.000 1.308 147 V HN 0.567 nan 8.190 nan 0.000 0.610 148 A N 1.182 124.033 122.820 0.051 0.000 2.244 148 A HA 0.816 5.100 4.320 -0.059 0.000 0.283 148 A C 0.823 178.440 177.584 0.056 0.000 1.158 148 A CA 0.333 52.387 52.037 0.029 0.000 0.837 148 A CB 0.420 19.432 19.000 0.021 0.000 1.175 148 A HN 1.227 nan 8.150 nan 0.000 0.504 149 S N -0.380 115.347 115.700 0.046 0.000 2.564 149 S HA 0.343 4.778 4.470 -0.059 0.000 0.278 149 S C 0.319 174.958 174.600 0.064 0.000 1.333 149 S CA -0.059 58.175 58.200 0.056 0.000 1.048 149 S CB 0.292 63.520 63.200 0.048 0.000 0.900 149 S HN 0.696 nan 8.310 nan 0.000 0.505 150 T N 2.414 117.005 114.554 0.061 0.000 2.946 150 T HA 0.089 4.404 4.350 -0.059 0.000 0.311 150 T C 0.049 174.780 174.700 0.052 0.000 1.063 150 T CA 0.454 62.586 62.100 0.054 0.000 1.139 150 T CB 0.009 68.903 68.868 0.043 0.000 0.994 150 T HN 0.754 nan 8.240 nan 0.000 0.547 151 E N 3.782 124.013 120.200 0.051 0.000 2.199 151 E HA 0.362 4.677 4.350 -0.059 0.000 0.269 151 E C -2.202 174.421 176.600 0.039 0.000 0.899 151 E CA -2.430 53.999 56.400 0.048 0.000 0.772 151 E CB 1.474 31.209 29.700 0.058 0.000 1.155 151 E HN 0.370 nan 8.360 nan 0.000 0.408 152 P HA -0.046 nan 4.420 nan 0.000 0.270 152 P C -0.143 177.177 177.300 0.033 0.000 1.227 152 P CA -0.021 63.097 63.100 0.031 0.000 0.788 152 P CB 0.608 32.325 31.700 0.028 0.000 0.926 153 L N 2.424 123.668 121.223 0.035 0.000 2.615 153 L HA 0.037 4.342 4.340 -0.059 0.000 0.271 153 L C -1.299 175.601 176.870 0.050 0.000 1.183 153 L CA -1.023 53.843 54.840 0.043 0.000 0.933 153 L CB -0.703 41.383 42.059 0.045 0.000 1.199 153 L HN 0.262 nan 8.230 nan 0.000 0.487 154 P HA 0.098 nan 4.420 nan 0.000 0.281 154 P C -0.832 176.528 177.300 0.100 0.000 1.286 154 P CA -0.426 62.703 63.100 0.049 0.000 0.772 154 P CB 0.386 32.083 31.700 -0.005 0.000 0.862 155 N N 2.905 121.673 118.700 0.112 0.000 2.423 155 N HA -0.050 4.655 4.740 -0.059 0.000 0.275 155 N C -0.229 175.446 175.510 0.276 0.000 1.283 155 N CA -0.101 53.047 53.050 0.163 0.000 0.932 155 N CB -0.283 38.267 38.487 0.106 0.000 1.185 155 N HN 0.448 nan 8.380 nan 0.000 0.483 156 Y N 2.569 122.983 120.300 0.190 0.000 2.569 156 Y HA 0.028 4.542 4.550 -0.059 0.000 0.332 156 Y C 0.443 176.481 175.900 0.231 0.000 1.120 156 Y CA -0.436 57.816 58.100 0.253 0.000 1.416 156 Y CB 0.325 38.878 38.460 0.155 0.000 1.210 156 Y HN 0.330 nan 8.280 nan 0.000 0.528 157 S N 4.396 120.402 115.700 0.509 0.000 2.566 157 S HA 0.213 4.648 4.470 -0.059 0.000 0.324 157 S C 0.708 175.389 174.600 0.135 0.000 1.081 157 S CA -0.670 57.635 58.200 0.176 0.000 1.105 157 S CB 0.994 64.135 63.200 -0.099 0.000 0.981 157 S HN 0.828 nan 8.310 nan 0.000 0.464 158 E N 3.913 124.203 120.200 0.149 0.000 2.274 158 E HA -0.105 4.210 4.350 -0.059 0.000 0.194 158 E C 1.236 177.838 176.600 0.002 0.000 0.996 158 E CA 1.559 58.048 56.400 0.149 0.000 0.840 158 E CB 0.051 29.780 29.700 0.049 0.000 0.772 158 E HN 0.883 nan 8.360 nan 0.000 0.491 159 E N -0.515 119.576 120.200 -0.181 0.000 2.028 159 E HA -0.155 4.160 4.350 -0.059 0.000 0.191 159 E C 1.415 177.871 176.600 -0.241 0.000 0.988 159 E CA 1.292 57.509 56.400 -0.306 0.000 0.799 159 E CB -0.235 29.108 29.700 -0.595 0.000 0.755 159 E HN 0.462 nan 8.360 nan 0.000 0.447 160 Y N -0.856 119.263 120.300 -0.302 0.000 2.466 160 Y HA 0.059 4.574 4.550 -0.059 0.000 0.272 160 Y C 1.419 177.276 175.900 -0.072 0.000 1.169 160 Y CA -0.158 57.766 58.100 -0.293 0.000 1.285 160 Y CB 0.550 38.684 38.460 -0.542 0.000 1.078 160 Y HN 0.161 nan 8.280 nan 0.000 0.523 161 H N -2.648 116.523 119.070 0.169 0.000 3.241 161 H HA 0.258 4.779 4.556 -0.058 0.000 0.260 161 H C 2.007 177.424 175.328 0.148 0.000 1.084 161 H CA 0.423 56.545 56.048 0.124 0.000 1.203 161 H CB 0.256 29.975 29.762 -0.072 0.000 1.524 161 H HN 0.275 nan 8.280 nan 0.000 0.521 162 G N 0.556 109.515 108.800 0.265 0.000 2.939 162 G HA2 0.062 3.987 3.960 -0.059 0.000 0.210 162 G HA3 0.062 3.987 3.960 -0.059 0.000 0.210 162 G C 0.369 175.350 174.900 0.135 0.000 1.160 162 G CA 0.535 45.758 45.100 0.205 0.000 0.770 162 G HN 0.350 nan 8.290 nan 0.000 0.543 163 S N -0.938 114.844 115.700 0.137 0.000 2.546 163 S HA 0.450 4.885 4.470 -0.059 0.000 0.274 163 S C 0.472 175.154 174.600 0.138 0.000 1.121 163 S CA -0.733 57.533 58.200 0.111 0.000 0.887 163 S CB 1.941 65.190 63.200 0.082 0.000 1.094 163 S HN 0.038 nan 8.310 nan 0.000 0.474 164 L N 2.349 123.637 121.223 0.108 0.000 2.072 164 L HA 0.128 4.432 4.340 -0.059 0.000 0.205 164 L C 2.406 179.363 176.870 0.145 0.000 1.079 164 L CA 2.599 57.510 54.840 0.119 0.000 0.752 164 L CB -1.186 40.920 42.059 0.078 0.000 0.906 164 L HN 1.014 nan 8.230 nan 0.000 0.436 165 E N -1.293 118.973 120.200 0.109 0.000 2.268 165 E HA -0.075 4.240 4.350 -0.059 0.000 0.195 165 E C 1.987 178.656 176.600 0.115 0.000 0.995 165 E CA 0.995 57.452 56.400 0.096 0.000 0.836 165 E CB -0.779 28.962 29.700 0.068 0.000 0.763 165 E HN 0.449 nan 8.360 nan 0.000 0.491 166 G N 0.631 109.528 108.800 0.161 0.000 2.414 166 G HA2 -0.262 3.663 3.960 -0.059 0.000 0.215 166 G HA3 -0.262 3.663 3.960 -0.059 0.000 0.215 166 G C 1.280 176.284 174.900 0.172 0.000 1.188 166 G CA 0.560 45.818 45.100 0.264 0.000 0.783 166 G HN 0.349 nan 8.290 nan 0.000 0.537 167 F N 1.877 121.829 119.950 0.003 0.000 2.161 167 F HA -0.055 4.437 4.527 -0.059 0.000 0.300 167 F C 2.756 178.397 175.800 -0.266 0.000 1.089 167 F CA 1.776 59.692 58.000 -0.139 0.000 1.282 167 F CB 0.113 39.054 39.000 -0.098 0.000 1.010 167 F HN 0.168 nan 8.300 nan 0.000 0.485 168 E N 0.092 120.305 120.200 0.022 0.000 2.023 168 E HA -0.293 4.022 4.350 -0.059 0.000 0.196 168 E C 2.355 178.840 176.600 -0.191 0.000 1.003 168 E CA 1.328 57.694 56.400 -0.057 0.000 0.809 168 E CB -0.659 29.073 29.700 0.052 0.000 0.755 168 E HN 0.418 nan 8.360 nan 0.000 0.449 169 R N 0.707 121.112 120.500 -0.159 0.000 2.119 169 R HA -0.204 4.100 4.340 -0.059 0.000 0.246 169 R C 2.500 178.512 176.300 -0.480 0.000 1.146 169 R CA 1.888 57.865 56.100 -0.205 0.000 0.962 169 R CB -0.341 29.944 30.300 -0.026 0.000 0.863 169 R HN 0.156 nan 8.270 nan 0.000 0.442 170 M N 0.354 119.455 119.600 -0.831 0.000 2.143 170 M HA -0.234 4.210 4.480 -0.059 0.000 0.258 170 M C 1.660 177.585 176.300 -0.625 0.000 1.071 170 M CA 1.679 56.359 55.300 -1.032 0.000 1.088 170 M CB -0.034 31.914 32.600 -1.088 0.000 1.360 170 M HN 0.161 nan 8.290 nan 0.000 0.404 171 I N 0.665 120.913 120.570 -0.536 0.000 2.133 171 I HA -0.244 3.891 4.170 -0.059 0.000 0.238 171 I C 1.394 177.365 176.117 -0.243 0.000 1.074 171 I CA 1.749 62.818 61.300 -0.386 0.000 1.342 171 I CB -1.754 36.049 38.000 -0.328 0.000 1.053 171 I HN 0.342 nan 8.210 nan 0.000 0.404 172 D N 0.350 120.634 120.400 -0.194 0.000 2.363 172 D HA -0.090 4.514 4.640 -0.059 0.000 0.226 172 D C 1.598 177.824 176.300 -0.123 0.000 1.020 172 D CA 0.305 54.229 54.000 -0.126 0.000 0.892 172 D CB -0.108 40.640 40.800 -0.087 0.000 0.900 172 D HN 0.183 nan 8.370 nan 0.000 0.531 173 E N 0.464 120.559 120.200 -0.175 0.000 2.474 173 E HA -0.001 4.314 4.350 -0.059 0.000 0.195 173 E C -0.094 176.433 176.600 -0.121 0.000 1.039 173 E CA -0.015 56.302 56.400 -0.139 0.000 0.881 173 E CB 0.090 29.685 29.700 -0.176 0.000 0.970 173 E HN 0.007 nan 8.360 nan 0.000 0.486 174 D N 1.080 121.394 120.400 -0.143 0.000 2.737 174 D HA -0.186 4.419 4.640 -0.059 0.000 0.233 174 D C -0.559 175.679 176.300 -0.104 0.000 1.155 174 D CA 0.425 54.355 54.000 -0.117 0.000 0.667 174 D CB -0.359 40.397 40.800 -0.074 0.000 1.060 174 D HN 0.004 nan 8.370 nan 0.000 0.427 175 R N 0.595 121.004 120.500 -0.152 0.000 3.688 175 R HA 0.051 4.356 4.340 -0.059 0.000 0.194 175 R C 1.403 177.682 176.300 -0.035 0.000 1.677 175 R CA 0.047 56.118 56.100 -0.048 0.000 1.351 175 R CB -0.202 30.012 30.300 -0.143 0.000 1.338 175 R HN 0.387 nan 8.270 nan 0.000 0.731 176 K N 0.314 120.683 120.400 -0.050 0.000 2.418 176 K HA -0.084 4.201 4.320 -0.059 0.000 0.195 176 K C 1.200 177.757 176.600 -0.072 0.000 1.035 176 K CA 0.363 56.612 56.287 -0.064 0.000 1.003 176 K CB 0.428 32.888 32.500 -0.067 0.000 0.793 176 K HN 0.134 nan 8.250 nan 0.000 0.494 177 E N 0.570 120.693 120.200 -0.129 0.000 2.274 177 E HA -0.122 4.193 4.350 -0.059 0.000 0.194 177 E C 0.480 176.793 176.600 -0.478 0.000 0.996 177 E CA 1.168 57.361 56.400 -0.345 0.000 0.840 177 E CB 0.075 29.457 29.700 -0.531 0.000 0.772 177 E HN 0.405 nan 8.360 nan 0.000 0.491 178 Y N -1.481 118.840 120.300 0.034 0.000 2.500 178 Y HA 0.536 5.050 4.550 -0.059 0.000 0.246 178 Y C 0.279 176.274 175.900 0.159 0.000 1.146 178 Y CA -0.071 58.106 58.100 0.129 0.000 1.230 178 Y CB 0.318 38.825 38.460 0.078 0.000 1.214 178 Y HN -0.012 nan 8.280 nan 0.000 0.526 179 A N 0.971 123.871 122.820 0.134 0.000 2.301 179 A HA 0.680 4.965 4.320 -0.059 0.000 0.312 179 A C 0.199 177.798 177.584 0.024 0.000 1.182 179 A CA -0.175 51.892 52.037 0.050 0.000 0.826 179 A CB 0.534 19.489 19.000 -0.075 0.000 1.134 179 A HN 0.192 nan 8.150 nan 0.000 0.501 180 S N 1.236 116.954 115.700 0.030 0.000 2.634 180 S HA 0.677 5.112 4.470 -0.059 0.000 0.296 180 S C 1.038 175.648 174.600 0.015 0.000 1.104 180 S CA 0.037 58.249 58.200 0.021 0.000 0.920 180 S CB 1.443 64.661 63.200 0.030 0.000 1.111 180 S HN 1.826 nan 8.310 nan 0.000 0.493 181 A N 2.484 125.321 122.820 0.028 0.000 1.859 181 A HA -0.132 4.153 4.320 -0.059 0.000 0.218 181 A C 2.551 180.192 177.584 0.096 0.000 1.209 181 A CA 3.187 55.241 52.037 0.029 0.000 0.639 181 A CB -2.071 17.027 19.000 0.163 0.000 0.835 181 A HN 1.764 nan 8.150 nan 0.000 0.450 182 S N -0.481 115.354 115.700 0.224 0.000 2.365 182 S HA -0.273 4.161 4.470 -0.059 0.000 0.225 182 S C 2.077 176.784 174.600 0.179 0.000 1.039 182 S CA 2.082 60.466 58.200 0.306 0.000 1.033 182 S CB -0.732 62.608 63.200 0.234 0.000 0.887 182 S HN 0.491 nan 8.310 nan 0.000 0.447 183 M N 0.894 120.548 119.600 0.091 0.000 2.108 183 M HA -0.102 4.342 4.480 -0.059 0.000 0.257 183 M C 2.241 178.604 176.300 0.106 0.000 1.071 183 M CA 1.805 57.140 55.300 0.059 0.000 1.093 183 M CB -0.665 32.013 32.600 0.129 0.000 1.345 183 M HN 0.388 nan 8.290 nan 0.000 0.403 184 L N -2.039 119.228 121.223 0.073 0.000 2.179 184 L HA -0.177 4.128 4.340 -0.059 0.000 0.208 184 L C 2.237 179.085 176.870 -0.036 0.000 1.096 184 L CA 0.832 55.698 54.840 0.044 0.000 0.779 184 L CB -0.718 41.258 42.059 -0.140 0.000 0.922 184 L HN 0.206 nan 8.230 nan 0.000 0.443 185 Y N 0.367 120.672 120.300 0.008 0.000 2.109 185 Y HA -0.152 4.362 4.550 -0.059 0.000 0.285 185 Y C 2.715 178.534 175.900 -0.135 0.000 1.131 185 Y CA 1.055 59.136 58.100 -0.032 0.000 1.121 185 Y CB -0.934 37.549 38.460 0.039 0.000 0.987 185 Y HN 0.067 nan 8.280 nan 0.000 0.495 186 A N -1.184 121.575 122.820 -0.100 0.000 2.076 186 A HA -0.250 4.035 4.320 -0.059 0.000 0.220 186 A C 2.048 179.372 177.584 -0.434 0.000 1.160 186 A CA 1.636 53.272 52.037 -0.669 0.000 0.653 186 A CB -1.218 17.372 19.000 -0.682 0.000 0.801 186 A HN 0.681 nan 8.150 nan 0.000 0.455 187 Y N -0.267 119.846 120.300 -0.310 0.000 2.269 187 Y HA 0.176 4.691 4.550 -0.059 0.000 0.294 187 Y C 2.514 178.307 175.900 -0.177 0.000 1.120 187 Y CA 0.874 58.805 58.100 -0.282 0.000 1.159 187 Y CB -0.268 38.100 38.460 -0.154 0.000 1.024 187 Y HN 0.295 nan 8.280 nan 0.000 0.532 188 A N 1.074 123.788 122.820 -0.178 0.000 1.845 188 A HA -0.142 4.142 4.320 -0.059 0.000 0.215 188 A C 2.413 179.855 177.584 -0.236 0.000 1.195 188 A CA 2.047 53.961 52.037 -0.204 0.000 0.616 188 A CB -1.662 17.302 19.000 -0.059 0.000 0.832 188 A HN 0.611 nan 8.150 nan 0.000 0.443 189 A N -0.315 122.400 122.820 -0.174 0.000 1.903 189 A HA -0.178 4.107 4.320 -0.059 0.000 0.219 189 A C 2.209 179.694 177.584 -0.165 0.000 1.191 189 A CA 1.843 53.804 52.037 -0.127 0.000 0.638 189 A CB -0.750 18.227 19.000 -0.037 0.000 0.823 189 A HN 0.500 nan 8.150 nan 0.000 0.451 190 L N -1.216 119.849 121.223 -0.264 0.000 2.093 190 L HA -0.158 4.147 4.340 -0.059 0.000 0.208 190 L C 2.657 179.356 176.870 -0.285 0.000 1.085 190 L CA 1.365 56.043 54.840 -0.270 0.000 0.755 190 L CB -0.554 41.292 42.059 -0.354 0.000 0.904 190 L HN 0.395 nan 8.230 nan 0.000 0.435 191 K N 0.759 120.916 120.400 -0.406 0.000 2.044 191 K HA -0.185 4.100 4.320 -0.059 0.000 0.210 191 K C 1.848 178.321 176.600 -0.212 0.000 1.049 191 K CA 1.490 57.551 56.287 -0.377 0.000 0.927 191 K CB -0.299 31.918 32.500 -0.471 0.000 0.713 191 K HN 0.305 nan 8.250 nan 0.000 0.443 192 L N 0.137 121.253 121.223 -0.179 0.000 2.650 192 L HA 0.067 4.372 4.340 -0.059 0.000 0.235 192 L C 0.981 177.801 176.870 -0.084 0.000 1.149 192 L CA 0.380 55.151 54.840 -0.115 0.000 0.887 192 L CB -0.347 41.649 42.059 -0.105 0.000 1.021 192 L HN 0.314 nan 8.230 nan 0.000 0.441 193 G N 1.056 109.801 108.800 -0.092 0.000 2.323 193 G HA2 -0.289 3.636 3.960 -0.059 0.000 0.292 193 G HA3 -0.289 3.636 3.960 -0.059 0.000 0.292 193 G C -0.053 174.832 174.900 -0.025 0.000 1.040 193 G CA 0.088 45.154 45.100 -0.056 0.000 0.942 193 G HN 0.301 nan 8.290 nan 0.000 0.506 194 L N 0.109 121.322 121.223 -0.017 0.000 2.313 194 L HA 0.439 4.744 4.340 -0.059 0.000 0.283 194 L C -2.005 174.918 176.870 0.088 0.000 1.013 194 L CA -2.500 52.361 54.840 0.034 0.000 0.816 194 L CB 2.056 44.137 42.059 0.036 0.000 1.236 194 L HN -0.121 nan 8.230 nan 0.000 0.419 195 P HA 0.056 nan 4.420 nan 0.000 0.268 195 P C -1.598 175.850 177.300 0.247 0.000 1.205 195 P CA 0.163 63.363 63.100 0.167 0.000 0.771 195 P CB 0.343 32.133 31.700 0.150 0.000 0.858 196 Y N 1.914 122.287 120.300 0.123 0.000 2.524 196 Y HA 0.690 5.205 4.550 -0.058 0.000 0.347 196 Y C -1.514 174.484 175.900 0.163 0.000 1.005 196 Y CA -0.942 57.236 58.100 0.130 0.000 1.025 196 Y CB 1.603 40.113 38.460 0.085 0.000 1.275 196 Y HN 0.575 nan 8.280 nan 0.000 0.460 197 A N 4.000 126.449 122.820 -0.619 0.000 2.556 197 A HA 0.618 4.903 4.320 -0.059 0.000 0.294 197 A C -2.009 175.199 177.584 -0.626 0.000 1.091 197 A CA -0.887 50.874 52.037 -0.460 0.000 0.704 197 A CB 1.706 20.686 19.000 -0.033 0.000 1.300 197 A HN 0.705 nan 8.150 nan 0.000 0.406 198 N N 0.461 118.993 118.700 -0.281 0.000 2.504 198 N HA 0.391 5.096 4.740 -0.059 0.000 0.280 198 N C -0.854 174.767 175.510 0.184 0.000 1.052 198 N CA -0.628 52.368 53.050 -0.089 0.000 0.887 198 N CB 0.905 39.353 38.487 -0.065 0.000 1.323 198 N HN 0.445 nan 8.380 nan 0.000 0.509 199 F N 1.718 121.718 119.950 0.082 0.000 2.569 199 F HA 0.153 4.644 4.527 -0.060 0.000 0.295 199 F C 1.392 177.256 175.800 0.107 0.000 1.115 199 F CA 0.482 58.567 58.000 0.142 0.000 1.450 199 F CB 0.130 39.171 39.000 0.070 0.000 1.107 199 F HN 0.442 nan 8.300 nan 0.000 0.563 200 T N -1.390 113.248 114.554 0.139 0.000 2.874 200 T HA 0.235 4.550 4.350 -0.059 0.000 0.281 200 T C -1.646 173.068 174.700 0.024 0.000 0.994 200 T CA -1.849 60.289 62.100 0.064 0.000 1.015 200 T CB 1.452 70.378 68.868 0.096 0.000 1.028 200 T HN -0.106 nan 8.240 nan 0.000 0.523 201 P HA 0.047 nan 4.420 nan 0.000 0.237 201 P C 0.783 178.095 177.300 0.020 0.000 1.178 201 P CA 0.129 63.230 63.100 0.000 0.000 0.766 201 P CB -0.224 31.474 31.700 -0.004 0.000 0.876 202 S N 1.202 116.927 115.700 0.042 0.000 2.559 202 S HA 0.043 4.478 4.470 -0.059 0.000 0.282 202 S C -1.187 173.441 174.600 0.047 0.000 1.336 202 S CA -0.640 57.592 58.200 0.053 0.000 1.037 202 S CB 0.135 63.385 63.200 0.082 0.000 0.853 202 S HN -0.095 nan 8.310 nan 0.000 0.523 203 P HA 0.052 nan 4.420 nan 0.000 0.215 203 P C 1.511 178.840 177.300 0.049 0.000 1.153 203 P CA 1.704 64.810 63.100 0.010 0.000 0.853 203 P CB -0.763 30.906 31.700 -0.052 0.000 0.788 204 G N 0.016 108.868 108.800 0.086 0.000 2.704 204 G HA2 -0.399 3.526 3.960 -0.059 0.000 0.344 204 G HA3 -0.399 3.526 3.960 -0.059 0.000 0.344 204 G C 1.272 176.234 174.900 0.103 0.000 1.200 204 G CA 1.815 47.020 45.100 0.176 0.000 0.962 204 G HN 0.526 nan 8.290 nan 0.000 0.552 205 S N 0.604 116.449 115.700 0.242 0.000 2.577 205 S HA 0.611 5.046 4.470 -0.059 0.000 0.219 205 S C 1.409 176.106 174.600 0.161 0.000 0.962 205 S CA 1.047 59.342 58.200 0.159 0.000 0.921 205 S CB 0.571 64.000 63.200 0.382 0.000 0.789 205 S HN 1.875 nan 8.310 nan 0.000 0.497 206 A N 2.036 124.913 122.820 0.095 0.000 3.019 206 A HA 0.597 4.881 4.320 -0.059 0.000 0.262 206 A C 0.418 178.014 177.584 0.019 0.000 1.509 206 A CA -0.771 51.300 52.037 0.056 0.000 1.159 206 A CB -1.095 17.920 19.000 0.025 0.000 1.042 206 A HN 0.817 nan 8.150 nan 0.000 0.641 207 I N -5.520 115.049 120.570 -0.003 0.000 2.892 207 I HA 0.571 4.705 4.170 -0.059 0.000 0.306 207 I C -2.448 173.697 176.117 0.048 0.000 1.078 207 I CA -2.880 58.406 61.300 -0.023 0.000 1.032 207 I CB 1.702 39.604 38.000 -0.164 0.000 1.229 207 I HN -0.132 nan 8.210 nan 0.000 0.435 208 P HA -0.135 nan 4.420 nan 0.000 0.215 208 P C 1.474 178.814 177.300 0.067 0.000 1.153 208 P CA 1.967 65.132 63.100 0.109 0.000 0.853 208 P CB 0.098 31.890 31.700 0.153 0.000 0.788 209 A N -1.177 121.680 122.820 0.062 0.000 2.125 209 A HA -0.122 4.163 4.320 -0.059 0.000 0.219 209 A C 2.076 179.619 177.584 -0.069 0.000 1.156 209 A CA 1.305 53.361 52.037 0.032 0.000 0.671 209 A CB -1.343 17.713 19.000 0.094 0.000 0.794 209 A HN 0.163 nan 8.150 nan 0.000 0.459 210 L N -2.257 118.903 121.223 -0.106 0.000 2.425 210 L HA 0.073 4.378 4.340 -0.059 0.000 0.215 210 L C 2.289 179.070 176.870 -0.148 0.000 1.065 210 L CA 0.490 55.219 54.840 -0.185 0.000 0.842 210 L CB -0.265 41.649 42.059 -0.242 0.000 1.033 210 L HN 0.249 nan 8.230 nan 0.000 0.474 211 K N 0.426 120.823 120.400 -0.005 0.000 2.152 211 K HA -0.235 4.050 4.320 -0.059 0.000 0.206 211 K C 1.929 178.555 176.600 0.043 0.000 1.048 211 K CA 1.441 57.792 56.287 0.106 0.000 0.933 211 K CB 0.104 32.700 32.500 0.160 0.000 0.721 211 K HN 0.252 nan 8.250 nan 0.000 0.447 212 E N 0.743 120.950 120.200 0.011 0.000 2.016 212 E HA -0.171 4.144 4.350 -0.059 0.000 0.190 212 E C 1.962 178.548 176.600 -0.024 0.000 0.985 212 E CA 0.762 57.166 56.400 0.008 0.000 0.802 212 E CB -0.023 29.689 29.700 0.020 0.000 0.762 212 E HN 0.197 nan 8.360 nan 0.000 0.448 213 L N 0.186 121.375 121.223 -0.056 0.000 2.353 213 L HA -0.094 4.211 4.340 -0.059 0.000 0.220 213 L C 1.963 178.759 176.870 -0.124 0.000 1.133 213 L CA 1.292 56.082 54.840 -0.083 0.000 0.798 213 L CB -0.045 41.954 42.059 -0.100 0.000 0.922 213 L HN 0.190 nan 8.230 nan 0.000 0.445 214 A N -0.836 121.898 122.820 -0.143 0.000 1.887 214 A HA -0.089 4.196 4.320 -0.059 0.000 0.212 214 A C 2.124 179.681 177.584 -0.044 0.000 1.198 214 A CA 0.955 52.904 52.037 -0.147 0.000 0.628 214 A CB -0.360 18.463 19.000 -0.296 0.000 0.847 214 A HN 0.422 nan 8.150 nan 0.000 0.449 215 E N -0.065 120.133 120.200 -0.004 0.000 2.106 215 E HA -0.167 4.147 4.350 -0.059 0.000 0.192 215 E C 1.946 178.548 176.600 0.003 0.000 0.984 215 E CA 1.420 57.834 56.400 0.023 0.000 0.806 215 E CB -0.066 29.660 29.700 0.043 0.000 0.750 215 E HN 0.632 nan 8.360 nan 0.000 0.458 216 K N 0.146 120.539 120.400 -0.010 0.000 2.365 216 K HA -0.120 4.165 4.320 -0.059 0.000 0.199 216 K C 1.451 178.037 176.600 -0.024 0.000 1.045 216 K CA 1.091 57.370 56.287 -0.013 0.000 0.962 216 K CB 0.220 32.713 32.500 -0.012 0.000 0.759 216 K HN -0.144 nan 8.250 nan 0.000 0.469 217 K N -0.710 119.668 120.400 -0.037 0.000 2.370 217 K HA 0.198 4.483 4.320 -0.059 0.000 0.194 217 K C 0.209 176.792 176.600 -0.029 0.000 1.070 217 K CA 0.698 56.958 56.287 -0.046 0.000 0.998 217 K CB 1.212 33.665 32.500 -0.078 0.000 0.911 217 K HN 0.305 nan 8.250 nan 0.000 0.533 218 G N 0.980 109.772 108.800 -0.014 0.000 2.291 218 G HA2 -0.169 3.756 3.960 -0.059 0.000 0.271 218 G HA3 -0.169 3.756 3.960 -0.059 0.000 0.271 218 G C -0.501 174.406 174.900 0.011 0.000 1.099 218 G CA 0.135 45.235 45.100 0.001 0.000 0.919 218 G HN 0.078 nan 8.290 nan 0.000 0.496 219 V N -0.842 119.086 119.914 0.025 0.000 2.735 219 V HA 0.807 4.892 4.120 -0.059 0.000 0.310 219 V C -2.284 173.885 176.094 0.126 0.000 1.061 219 V CA -2.291 60.041 62.300 0.053 0.000 0.913 219 V CB 2.627 34.464 31.823 0.023 0.000 1.005 219 V HN 0.201 nan 8.190 nan 0.000 0.428 220 P HA 0.437 nan 4.420 nan 0.000 0.298 220 P C -1.026 176.442 177.300 0.280 0.000 1.365 220 P CA -0.143 63.090 63.100 0.222 0.000 0.835 220 P CB 0.205 32.019 31.700 0.190 0.000 0.948 221 H N 1.605 120.736 119.070 0.103 0.000 2.517 221 H HA 0.895 5.416 4.556 -0.059 0.000 0.346 221 H C -0.668 174.680 175.328 0.034 0.000 1.222 221 H CA -1.445 54.674 56.048 0.117 0.000 1.314 221 H CB 1.237 31.123 29.762 0.207 0.000 1.609 221 H HN 0.468 nan 8.280 nan 0.000 0.571 222 A N 0.163 122.970 122.820 -0.022 0.000 2.587 222 A HA 0.631 4.916 4.320 -0.059 0.000 0.293 222 A C 0.770 178.053 177.584 -0.501 0.000 1.087 222 A CA -0.291 51.627 52.037 -0.199 0.000 0.692 222 A CB 0.968 19.968 19.000 0.001 0.000 1.291 222 A HN 1.402 nan 8.150 nan 0.000 0.407 223 G N 0.846 109.097 108.800 -0.915 0.000 2.665 223 G HA2 -0.050 3.875 3.960 -0.059 0.000 0.326 223 G HA3 -0.050 3.875 3.960 -0.059 0.000 0.326 223 G C 0.094 174.387 174.900 -1.011 0.000 1.231 223 G CA 1.052 45.072 45.100 -1.801 0.000 0.992 223 G HN 2.293 nan 8.290 nan 0.000 0.549 224 N N 0.067 118.182 118.700 -0.975 0.000 8.521 224 N HA 0.327 5.031 4.740 -0.059 0.000 0.060 224 N C -1.195 174.298 175.510 -0.029 0.000 0.804 224 N CA 1.142 54.021 53.050 -0.285 0.000 1.382 224 N CB -0.239 38.139 38.487 -0.181 0.000 1.059 224 N HN 1.360 nan 8.380 nan 0.000 1.473 225 D N 0.536 120.958 120.400 0.037 0.000 5.036 225 D HA -0.088 4.516 4.640 -0.059 0.000 0.231 225 D C 0.335 176.551 176.300 -0.139 0.000 1.396 225 D CA 1.566 55.525 54.000 -0.069 0.000 1.180 225 D CB -0.378 40.387 40.800 -0.057 0.000 0.614 225 D HN 0.651 nan 8.370 nan 0.000 0.300 226 G N 3.492 111.863 108.800 -0.715 0.000 2.432 226 G HA2 0.262 4.187 3.960 -0.059 0.000 0.239 226 G HA3 0.262 4.187 3.960 -0.059 0.000 0.239 226 G C 0.312 174.905 174.900 -0.511 0.000 1.291 226 G CA -0.193 44.257 45.100 -1.082 0.000 0.863 226 G HN 0.460 nan 8.290 nan 0.000 0.560 227 K N 1.182 121.366 120.400 -0.360 0.000 2.459 227 K HA 0.275 4.559 4.320 -0.059 0.000 0.218 227 K C 1.278 177.736 176.600 -0.236 0.000 1.067 227 K CA -0.133 55.989 56.287 -0.275 0.000 1.045 227 K CB 0.164 32.492 32.500 -0.288 0.000 1.623 227 K HN 0.548 nan 8.250 nan 0.000 0.509 228 T N -1.685 112.765 114.554 -0.173 0.000 3.042 228 T HA 0.198 4.513 4.350 -0.059 0.000 0.245 228 T C 1.245 175.855 174.700 -0.150 0.000 1.029 228 T CA 0.540 62.597 62.100 -0.071 0.000 1.120 228 T CB 0.551 69.462 68.868 0.072 0.000 0.917 228 T HN 0.360 nan 8.240 nan 0.000 0.467 229 G N 0.816 109.418 108.800 -0.330 0.000 2.478 229 G HA2 0.228 4.153 3.960 -0.059 0.000 0.211 229 G HA3 0.228 4.153 3.960 -0.059 0.000 0.211 229 G C 1.164 175.339 174.900 -1.208 0.000 1.726 229 G CA 0.496 45.082 45.100 -0.856 0.000 0.725 229 G HN 0.448 nan 8.290 nan 0.000 0.654 230 E N -0.071 119.688 120.200 -0.735 0.000 2.250 230 E HA 0.000 4.315 4.350 -0.059 0.000 0.192 230 E C 2.070 178.563 176.600 -0.177 0.000 0.986 230 E CA 1.111 57.278 56.400 -0.388 0.000 0.849 230 E CB 0.128 29.747 29.700 -0.134 0.000 0.797 230 E HN 0.323 nan 8.360 nan 0.000 0.482 231 T N 1.909 116.333 114.554 -0.216 0.000 3.023 231 T HA -0.014 4.301 4.350 -0.059 0.000 0.266 231 T C 1.740 176.313 174.700 -0.212 0.000 1.093 231 T CA 0.165 62.158 62.100 -0.179 0.000 1.129 231 T CB -0.025 68.737 68.868 -0.177 0.000 0.899 231 T HN 0.170 nan 8.240 nan 0.000 0.491 232 L N 1.465 122.518 121.223 -0.284 0.000 1.990 232 L HA -0.153 4.152 4.340 -0.059 0.000 0.213 232 L C 2.385 179.116 176.870 -0.232 0.000 1.072 232 L CA 1.810 56.475 54.840 -0.292 0.000 0.755 232 L CB -0.455 41.394 42.059 -0.350 0.000 0.889 232 L HN 0.176 nan 8.230 nan 0.000 0.432 233 V N -0.328 119.440 119.914 -0.244 0.000 2.358 233 V HA -0.283 3.802 4.120 -0.059 0.000 0.246 233 V C 2.528 178.595 176.094 -0.045 0.000 1.047 233 V CA 1.943 64.130 62.300 -0.188 0.000 1.035 233 V CB -0.751 30.877 31.823 -0.326 0.000 0.658 233 V HN 0.464 nan 8.190 nan 0.000 0.452 234 K N 1.043 121.467 120.400 0.040 0.000 2.009 234 K HA -0.227 4.058 4.320 -0.059 0.000 0.210 234 K C 2.115 178.646 176.600 -0.114 0.000 1.049 234 K CA 2.190 58.494 56.287 0.028 0.000 0.929 234 K CB -0.430 31.977 32.500 -0.156 0.000 0.714 234 K HN 0.647 nan 8.250 nan 0.000 0.440 235 T N -2.100 112.364 114.554 -0.150 0.000 3.163 235 T HA 0.020 4.335 4.350 -0.059 0.000 0.260 235 T C 1.229 175.864 174.700 -0.108 0.000 1.156 235 T CA 1.138 63.152 62.100 -0.144 0.000 1.072 235 T CB 0.057 68.838 68.868 -0.145 0.000 0.937 235 T HN 0.168 nan 8.240 nan 0.000 0.528 236 T N 0.834 115.323 114.554 -0.107 0.000 3.056 236 T HA 0.294 4.609 4.350 -0.059 0.000 0.241 236 T C 1.503 176.116 174.700 -0.145 0.000 1.006 236 T CA 0.249 62.286 62.100 -0.105 0.000 1.115 236 T CB -0.073 68.726 68.868 -0.115 0.000 0.939 236 T HN 0.277 nan 8.240 nan 0.000 0.462 237 L N 1.596 122.736 121.223 -0.137 0.000 2.127 237 L HA 0.446 4.751 4.340 -0.059 0.000 0.203 237 L C 2.571 179.262 176.870 -0.297 0.000 1.080 237 L CA 1.381 56.080 54.840 -0.236 0.000 0.768 237 L CB -0.784 41.187 42.059 -0.147 0.000 0.924 237 L HN 0.188 nan 8.230 nan 0.000 0.444 238 A N 0.728 123.539 122.820 -0.014 0.000 1.873 238 A HA -0.138 4.147 4.320 -0.059 0.000 0.218 238 A C 0.080 177.581 177.584 -0.138 0.000 1.193 238 A CA 2.184 54.299 52.037 0.129 0.000 0.629 238 A CB -2.193 16.822 19.000 0.025 0.000 0.826 238 A HN 0.449 nan 8.150 nan 0.000 0.447 239 P HA -0.199 nan 4.420 nan 0.000 0.220 239 P C 1.676 178.364 177.300 -1.020 0.000 1.144 239 P CA 1.495 64.167 63.100 -0.713 0.000 0.800 239 P CB -0.256 30.985 31.700 -0.766 0.000 0.772 240 M N -2.014 117.142 119.600 -0.741 0.000 2.202 240 M HA -0.206 4.238 4.480 -0.059 0.000 0.262 240 M C 1.172 177.182 176.300 -0.484 0.000 1.063 240 M CA 2.042 56.965 55.300 -0.628 0.000 1.097 240 M CB -0.448 31.719 32.600 -0.721 0.000 1.382 240 M HN -0.165 nan 8.290 nan 0.000 0.413 241 F N 0.470 120.263 119.950 -0.263 0.000 2.187 241 F HA 0.108 4.596 4.527 -0.066 0.000 0.295 241 F C 2.763 178.532 175.800 -0.053 0.000 1.091 241 F CA 1.105 59.014 58.000 -0.151 0.000 1.308 241 F CB -1.413 37.523 39.000 -0.108 0.000 1.030 241 F HN 0.221 nan 8.300 nan 0.000 0.487 242 A N -0.645 122.209 122.820 0.057 0.000 1.969 242 A HA -0.174 4.111 4.320 -0.059 0.000 0.218 242 A C 1.772 179.487 177.584 0.219 0.000 1.169 242 A CA 1.326 53.429 52.037 0.109 0.000 0.635 242 A CB -1.185 17.829 19.000 0.024 0.000 0.810 242 A HN 0.405 nan 8.150 nan 0.000 0.445 243 Y N -0.902 119.429 120.300 0.053 0.000 2.561 243 Y HA 0.130 4.647 4.550 -0.056 0.000 0.291 243 Y C 1.964 177.884 175.900 0.032 0.000 1.141 243 Y CA 0.315 58.432 58.100 0.028 0.000 1.303 243 Y CB -0.070 38.388 38.460 -0.003 0.000 1.015 243 Y HN 0.185 nan 8.280 nan 0.000 0.547 244 R N 0.208 120.815 120.500 0.178 0.000 2.509 244 R HA 0.078 4.382 4.340 -0.059 0.000 0.300 244 R C 0.142 176.526 176.300 0.140 0.000 0.985 244 R CA -0.123 56.055 56.100 0.130 0.000 1.092 244 R CB -0.373 29.984 30.300 0.095 0.000 1.237 244 R HN 0.155 nan 8.270 nan 0.000 0.546 245 N N 0.957 119.750 118.700 0.156 0.000 2.708 245 N HA -0.198 4.507 4.740 -0.059 0.000 0.249 245 N C -0.554 175.044 175.510 0.146 0.000 1.097 245 N CA 0.795 53.931 53.050 0.143 0.000 0.710 245 N CB -0.915 37.638 38.487 0.109 0.000 1.032 245 N HN 0.287 nan 8.380 nan 0.000 0.551 246 M N 0.050 119.765 119.600 0.191 0.000 2.283 246 M HA 0.204 4.649 4.480 -0.059 0.000 0.314 246 M C 0.698 177.091 176.300 0.156 0.000 1.153 246 M CA -0.296 55.127 55.300 0.204 0.000 1.084 246 M CB 1.071 33.872 32.600 0.335 0.000 1.468 246 M HN 0.228 nan 8.290 nan 0.000 0.474 247 E N 0.674 120.924 120.200 0.084 0.000 2.187 247 E HA 0.422 4.737 4.350 -0.059 0.000 0.268 247 E C -1.647 174.977 176.600 0.041 0.000 0.896 247 E CA -0.832 55.566 56.400 -0.002 0.000 0.766 247 E CB 1.591 31.186 29.700 -0.175 0.000 1.142 247 E HN 0.428 nan 8.360 nan 0.000 0.408 248 V N 5.668 125.695 119.914 0.189 0.000 2.415 248 V HA -0.002 4.082 4.120 -0.059 0.000 0.267 248 V C 1.163 177.355 176.094 0.164 0.000 1.042 248 V CA -0.084 62.296 62.300 0.134 0.000 1.000 248 V CB 0.739 32.699 31.823 0.227 0.000 1.015 248 V HN 0.749 nan 8.190 nan 0.000 0.478 249 V N 3.511 123.447 119.914 0.038 0.000 2.446 249 V HA 0.347 4.432 4.120 -0.059 0.000 0.244 249 V C 1.073 177.254 176.094 0.146 0.000 1.039 249 V CA 1.153 63.471 62.300 0.031 0.000 1.045 249 V CB -0.728 31.010 31.823 -0.141 0.000 0.681 249 V HN 0.854 nan 8.190 nan 0.000 0.459 250 G N -1.780 107.125 108.800 0.174 0.000 2.742 250 G HA2 0.465 4.390 3.960 -0.059 0.000 0.296 250 G HA3 0.465 4.390 3.960 -0.059 0.000 0.296 250 G C -2.399 172.674 174.900 0.289 0.000 1.436 250 G CA -0.397 44.882 45.100 0.298 0.000 0.928 250 G HN 0.115 nan 8.290 nan 0.000 0.520 251 W N 4.624 126.010 121.300 0.144 0.000 2.619 251 W HA 0.610 5.244 4.660 -0.043 0.000 0.327 251 W C -1.062 175.543 176.519 0.144 0.000 1.027 251 W CA -1.154 56.250 57.345 0.098 0.000 1.233 251 W CB 1.911 31.408 29.460 0.061 0.000 1.370 251 W HN 0.455 nan 8.180 nan 0.000 0.453 252 M N 4.532 124.319 119.600 0.313 0.000 2.277 252 M HA 0.371 4.816 4.480 -0.059 0.000 0.350 252 M C -0.759 175.776 176.300 0.391 0.000 1.180 252 M CA 0.458 55.958 55.300 0.332 0.000 1.103 252 M CB 1.272 34.029 32.600 0.261 0.000 1.577 252 M HN 0.278 nan 8.290 nan 0.000 0.459 253 S N 4.221 120.133 115.700 0.354 0.000 2.614 253 S HA 0.524 4.958 4.470 -0.059 0.000 0.288 253 S C -1.847 172.956 174.600 0.337 0.000 1.137 253 S CA -0.504 57.887 58.200 0.318 0.000 0.992 253 S CB 1.406 64.780 63.200 0.291 0.000 1.026 253 S HN 0.715 nan 8.310 nan 0.000 0.486 254 Y N 2.754 123.147 120.300 0.156 0.000 2.396 254 Y HA 0.460 4.968 4.550 -0.071 0.000 0.332 254 Y C -0.844 175.180 175.900 0.206 0.000 1.034 254 Y CA -0.589 57.614 58.100 0.172 0.000 1.057 254 Y CB 1.192 39.756 38.460 0.174 0.000 1.220 254 Y HN 0.633 nan 8.280 nan 0.000 0.440 255 N N 6.621 125.191 118.700 -0.216 0.000 2.225 255 N HA 0.617 5.322 4.740 -0.059 0.000 0.298 255 N C -1.683 173.643 175.510 -0.308 0.000 1.076 255 N CA -0.634 52.314 53.050 -0.170 0.000 0.792 255 N CB 2.823 41.270 38.487 -0.066 0.000 1.498 255 N HN 0.593 nan 8.380 nan 0.000 0.474 256 I N -0.214 120.251 120.570 -0.176 0.000 2.619 256 I HA 0.614 4.749 4.170 -0.059 0.000 0.292 256 I C -0.904 175.205 176.117 -0.013 0.000 1.100 256 I CA -0.952 60.267 61.300 -0.134 0.000 1.043 256 I CB 1.783 39.644 38.000 -0.233 0.000 1.239 256 I HN 0.251 nan 8.210 nan 0.000 0.420 257 L N 2.653 123.917 121.223 0.069 0.000 2.828 257 L HA 1.028 5.333 4.340 -0.059 0.000 0.264 257 L C -0.205 176.746 176.870 0.136 0.000 1.106 257 L CA -0.816 54.082 54.840 0.097 0.000 0.955 257 L CB 0.938 43.038 42.059 0.069 0.000 1.558 257 L HN 0.817 nan 8.230 nan 0.000 0.386 258 G N -0.216 108.652 108.800 0.113 0.000 5.338 258 G HA2 0.397 4.322 3.960 -0.059 0.000 0.198 258 G HA3 0.397 4.322 3.960 -0.059 0.000 0.198 258 G C -0.887 174.096 174.900 0.138 0.000 0.708 258 G CA 0.037 45.232 45.100 0.160 0.000 0.626 258 G HN 0.660 nan 8.290 nan 0.000 0.419 259 D N -0.864 119.585 120.400 0.082 0.000 2.658 259 D HA 0.373 4.978 4.640 -0.059 0.000 0.243 259 D C 1.432 177.717 176.300 -0.025 0.000 1.159 259 D CA -0.917 53.066 54.000 -0.029 0.000 1.084 259 D CB 0.848 41.629 40.800 -0.032 0.000 1.227 259 D HN -0.035 nan 8.370 nan 0.000 0.636 260 Y N 0.322 120.659 120.300 0.062 0.000 2.114 260 Y HA -0.259 4.256 4.550 -0.058 0.000 0.282 260 Y C 1.963 177.881 175.900 0.031 0.000 1.165 260 Y CA 1.912 60.039 58.100 0.045 0.000 1.148 260 Y CB -0.436 38.058 38.460 0.056 0.000 0.972 260 Y HN 0.409 nan 8.280 nan 0.000 0.504 261 D N -0.857 119.651 120.400 0.180 0.000 2.154 261 D HA -0.248 4.357 4.640 -0.059 0.000 0.190 261 D C 2.344 178.704 176.300 0.099 0.000 1.003 261 D CA 1.618 55.685 54.000 0.113 0.000 0.849 261 D CB -1.278 39.572 40.800 0.083 0.000 0.942 261 D HN 0.353 nan 8.370 nan 0.000 0.446 262 G N 0.383 109.251 108.800 0.114 0.000 2.418 262 G HA2 -0.275 3.650 3.960 -0.059 0.000 0.217 262 G HA3 -0.275 3.650 3.960 -0.059 0.000 0.217 262 G C 1.484 176.415 174.900 0.052 0.000 1.158 262 G CA 0.920 46.115 45.100 0.158 0.000 0.771 262 G HN 0.191 nan 8.290 nan 0.000 0.545 263 K N -0.009 120.380 120.400 -0.019 0.000 2.000 263 K HA -0.108 4.176 4.320 -0.059 0.000 0.218 263 K C 2.496 179.049 176.600 -0.078 0.000 1.053 263 K CA 1.575 57.778 56.287 -0.139 0.000 0.946 263 K CB -0.855 31.631 32.500 -0.023 0.000 0.723 263 K HN 0.245 nan 8.250 nan 0.000 0.446 264 V N 1.010 120.933 119.914 0.015 0.000 2.649 264 V HA -0.104 3.981 4.120 -0.059 0.000 0.248 264 V C 1.788 177.893 176.094 0.018 0.000 1.054 264 V CA 0.840 63.153 62.300 0.022 0.000 1.073 264 V CB -0.139 31.715 31.823 0.053 0.000 0.699 264 V HN 0.195 nan 8.190 nan 0.000 0.463 265 L N 0.693 121.933 121.223 0.029 0.000 2.779 265 L HA 0.085 4.390 4.340 -0.059 0.000 0.239 265 L C 1.923 178.814 176.870 0.036 0.000 1.245 265 L CA 0.643 55.505 54.840 0.036 0.000 1.064 265 L CB 0.004 42.091 42.059 0.047 0.000 1.350 265 L HN 0.387 nan 8.230 nan 0.000 0.455 266 S N -1.984 113.718 115.700 0.003 0.000 2.511 266 S HA 0.351 4.785 4.470 -0.059 0.000 0.214 266 S C 0.831 175.437 174.600 0.010 0.000 0.997 266 S CA 0.105 58.303 58.200 -0.002 0.000 0.908 266 S CB 0.395 63.519 63.200 -0.128 0.000 0.803 266 S HN 0.220 nan 8.310 nan 0.000 0.504 267 A N 1.146 123.971 122.820 0.007 0.000 2.313 267 A HA 0.713 4.997 4.320 -0.059 0.000 0.323 267 A C 0.988 178.587 177.584 0.025 0.000 1.133 267 A CA -0.854 51.191 52.037 0.015 0.000 0.847 267 A CB 0.858 19.861 19.000 0.006 0.000 1.308 267 A HN 0.195 nan 8.150 nan 0.000 0.475 268 R N -0.320 120.196 120.500 0.026 0.000 2.115 268 R HA -0.115 4.190 4.340 -0.059 0.000 0.230 268 R C 0.870 177.186 176.300 0.026 0.000 1.111 268 R CA 1.951 58.068 56.100 0.028 0.000 0.976 268 R CB -0.372 29.945 30.300 0.028 0.000 0.870 268 R HN 0.942 nan 8.270 nan 0.000 0.445 269 D N 0.294 120.708 120.400 0.023 0.000 2.212 269 D HA -0.205 4.400 4.640 -0.059 0.000 0.197 269 D C 1.575 177.890 176.300 0.026 0.000 1.004 269 D CA 2.134 56.148 54.000 0.023 0.000 0.864 269 D CB -0.335 40.478 40.800 0.021 0.000 1.027 269 D HN 0.243 nan 8.370 nan 0.000 0.455 270 N N 0.115 118.831 118.700 0.027 0.000 2.062 270 N HA -0.144 4.561 4.740 -0.059 0.000 0.191 270 N C 1.388 176.915 175.510 0.029 0.000 1.042 270 N CA 0.929 53.996 53.050 0.030 0.000 0.845 270 N CB -0.195 38.311 38.487 0.031 0.000 1.024 270 N HN 0.100 nan 8.380 nan 0.000 0.424 271 K N 1.204 121.622 120.400 0.029 0.000 2.442 271 K HA -0.126 4.159 4.320 -0.059 0.000 0.199 271 K C 1.668 178.284 176.600 0.026 0.000 1.044 271 K CA 0.951 57.256 56.287 0.030 0.000 0.941 271 K CB 0.076 32.597 32.500 0.036 0.000 0.759 271 K HN 0.278 nan 8.250 nan 0.000 0.472 272 E N -0.053 120.162 120.200 0.026 0.000 2.107 272 E HA -0.112 4.203 4.350 -0.059 0.000 0.191 272 E C 1.547 178.157 176.600 0.017 0.000 0.982 272 E CA 1.003 57.416 56.400 0.022 0.000 0.809 272 E CB 0.143 29.857 29.700 0.024 0.000 0.756 272 E HN 0.334 nan 8.360 nan 0.000 0.459 273 S N 1.019 116.730 115.700 0.018 0.000 2.359 273 S HA -0.203 4.231 4.470 -0.059 0.000 0.224 273 S C 1.857 176.459 174.600 0.002 0.000 1.035 273 S CA 1.510 59.719 58.200 0.014 0.000 1.018 273 S CB -0.217 62.995 63.200 0.019 0.000 0.876 273 S HN 0.190 nan 8.310 nan 0.000 0.448 274 K N 1.081 121.482 120.400 0.002 0.000 1.991 274 K HA -0.102 4.183 4.320 -0.059 0.000 0.212 274 K C 1.990 178.579 176.600 -0.017 0.000 1.049 274 K CA 1.464 57.745 56.287 -0.010 0.000 0.932 274 K CB -0.530 31.968 32.500 -0.003 0.000 0.717 274 K HN 0.127 nan 8.250 nan 0.000 0.441 275 V N 1.917 121.828 119.914 -0.005 0.000 2.231 275 V HA -0.338 3.747 4.120 -0.059 0.000 0.250 275 V C 2.312 178.391 176.094 -0.024 0.000 1.058 275 V CA 2.170 64.466 62.300 -0.007 0.000 1.022 275 V CB -0.561 31.267 31.823 0.010 0.000 0.640 275 V HN 0.366 nan 8.190 nan 0.000 0.445 276 L N 0.364 121.574 121.223 -0.020 0.000 2.081 276 L HA -0.198 4.107 4.340 -0.059 0.000 0.212 276 L C 2.587 179.431 176.870 -0.045 0.000 1.080 276 L CA 1.999 56.822 54.840 -0.029 0.000 0.754 276 L CB -1.049 41.002 42.059 -0.015 0.000 0.893 276 L HN 0.455 nan 8.230 nan 0.000 0.433 277 S N 0.002 115.675 115.700 -0.045 0.000 2.345 277 S HA -0.149 4.285 4.470 -0.059 0.000 0.220 277 S C 1.826 176.376 174.600 -0.083 0.000 1.031 277 S CA 0.924 59.088 58.200 -0.059 0.000 0.996 277 S CB -0.255 62.911 63.200 -0.055 0.000 0.882 277 S HN 0.367 nan 8.310 nan 0.000 0.445 278 K N 1.253 121.604 120.400 -0.082 0.000 1.988 278 K HA -0.243 4.042 4.320 -0.059 0.000 0.221 278 K C 2.102 178.626 176.600 -0.126 0.000 1.053 278 K CA 2.093 58.320 56.287 -0.099 0.000 0.959 278 K CB -0.524 31.935 32.500 -0.068 0.000 0.728 278 K HN 0.326 nan 8.250 nan 0.000 0.447 279 D N 0.372 120.710 120.400 -0.103 0.000 2.097 279 D HA -0.137 4.468 4.640 -0.059 0.000 0.195 279 D C 1.746 177.956 176.300 -0.150 0.000 0.989 279 D CA 1.306 55.232 54.000 -0.124 0.000 0.827 279 D CB 0.112 40.865 40.800 -0.078 0.000 0.966 279 D HN -0.072 nan 8.370 nan 0.000 0.456 280 K N 0.157 120.488 120.400 -0.115 0.000 2.173 280 K HA -0.099 4.186 4.320 -0.059 0.000 0.207 280 K C 2.105 178.623 176.600 -0.137 0.000 1.046 280 K CA 0.318 56.539 56.287 -0.109 0.000 0.929 280 K CB -0.956 31.498 32.500 -0.078 0.000 0.720 280 K HN 0.112 nan 8.250 nan 0.000 0.453 281 V N 0.816 120.635 119.914 -0.157 0.000 2.313 281 V HA -0.290 3.795 4.120 -0.059 0.000 0.253 281 V C 2.165 178.132 176.094 -0.213 0.000 1.070 281 V CA 1.711 63.906 62.300 -0.176 0.000 1.057 281 V CB -0.415 31.286 31.823 -0.204 0.000 0.653 281 V HN 0.199 nan 8.190 nan 0.000 0.450 282 L N -0.199 120.859 121.223 -0.275 0.000 2.042 282 L HA -0.190 4.115 4.340 -0.059 0.000 0.210 282 L C 2.381 179.093 176.870 -0.264 0.000 1.076 282 L CA 2.005 56.651 54.840 -0.324 0.000 0.749 282 L CB -0.869 40.964 42.059 -0.376 0.000 0.893 282 L HN 0.418 nan 8.230 nan 0.000 0.432 283 E N -0.581 119.498 120.200 -0.201 0.000 2.070 283 E HA -0.247 4.068 4.350 -0.059 0.000 0.197 283 E C 1.982 178.496 176.600 -0.144 0.000 1.004 283 E CA 1.665 57.968 56.400 -0.162 0.000 0.805 283 E CB -0.156 29.482 29.700 -0.104 0.000 0.744 283 E HN 0.455 nan 8.360 nan 0.000 0.451 284 K N -0.421 119.906 120.400 -0.122 0.000 2.418 284 K HA 0.075 4.360 4.320 -0.059 0.000 0.195 284 K C 1.848 178.398 176.600 -0.084 0.000 1.035 284 K CA 0.550 56.786 56.287 -0.085 0.000 1.003 284 K CB 0.100 32.558 32.500 -0.069 0.000 0.793 284 K HN 0.147 nan 8.250 nan 0.000 0.494 285 M N 0.155 119.680 119.600 -0.124 0.000 2.325 285 M HA 0.008 4.453 4.480 -0.059 0.000 0.265 285 M C 1.397 177.643 176.300 -0.091 0.000 1.094 285 M CA 1.298 56.537 55.300 -0.102 0.000 1.161 285 M CB 0.340 32.857 32.600 -0.138 0.000 1.358 285 M HN 0.015 nan 8.290 nan 0.000 0.446 286 L N -1.788 119.326 121.223 -0.181 0.000 2.513 286 L HA 0.413 4.718 4.340 -0.059 0.000 0.222 286 L C 1.366 178.213 176.870 -0.039 0.000 1.096 286 L CA 0.482 55.230 54.840 -0.154 0.000 0.857 286 L CB -0.172 41.616 42.059 -0.452 0.000 1.026 286 L HN 0.472 nan 8.230 nan 0.000 0.469 287 G N -0.265 108.491 108.800 -0.074 0.000 2.159 287 G HA2 -0.314 3.611 3.960 -0.059 0.000 0.256 287 G HA3 -0.314 3.611 3.960 -0.059 0.000 0.256 287 G C 0.045 175.016 174.900 0.119 0.000 0.977 287 G CA 0.403 45.524 45.100 0.035 0.000 0.652 287 G HN 0.490 nan 8.290 nan 0.000 0.531 288 Y N -2.119 118.189 120.300 0.014 0.000 2.615 288 Y HA 0.823 5.337 4.550 -0.060 0.000 0.341 288 Y C -0.175 175.730 175.900 0.008 0.000 1.089 288 Y CA -1.217 56.891 58.100 0.014 0.000 1.049 288 Y CB 1.128 39.601 38.460 0.023 0.000 1.296 288 Y HN 0.193 nan 8.280 nan 0.000 0.470 289 S N 3.984 119.787 115.700 0.173 0.000 2.505 289 S HA 0.486 4.921 4.470 -0.059 0.000 0.280 289 S C -2.421 172.283 174.600 0.174 0.000 1.197 289 S CA -1.218 57.025 58.200 0.073 0.000 1.138 289 S CB -0.259 62.966 63.200 0.043 0.000 1.010 289 S HN 0.568 nan 8.310 nan 0.000 0.480 290 P HA 0.209 nan 4.420 nan 0.000 0.278 290 P C -0.751 176.667 177.300 0.197 0.000 1.266 290 P CA -0.623 62.631 63.100 0.258 0.000 0.807 290 P CB 0.466 32.355 31.700 0.316 0.000 1.094 291 Y N 0.975 121.347 120.300 0.119 0.000 2.632 291 Y HA 0.240 4.752 4.550 -0.062 0.000 0.329 291 Y C 0.501 176.483 175.900 0.137 0.000 1.174 291 Y CA 1.063 59.227 58.100 0.107 0.000 1.469 291 Y CB 0.236 38.756 38.460 0.100 0.000 1.242 291 Y HN 0.405 nan 8.280 nan 0.000 0.540 292 S N 6.738 122.332 115.700 -0.177 0.000 2.575 292 S HA 0.726 5.160 4.470 -0.059 0.000 0.278 292 S C -1.413 173.128 174.600 -0.098 0.000 1.139 292 S CA -0.820 57.385 58.200 0.008 0.000 0.954 292 S CB 0.675 63.872 63.200 -0.005 0.000 1.054 292 S HN 0.583 nan 8.310 nan 0.000 0.483 293 I N 2.810 123.437 120.570 0.095 0.000 2.436 293 I HA 0.459 4.594 4.170 -0.059 0.000 0.289 293 I C -0.267 175.930 176.117 0.133 0.000 1.010 293 I CA -0.434 60.916 61.300 0.084 0.000 1.098 293 I CB 2.413 40.506 38.000 0.154 0.000 1.266 293 I HN 0.565 nan 8.210 nan 0.000 0.434 294 T N 5.596 120.204 114.554 0.091 0.000 2.815 294 T HA 0.457 4.772 4.350 -0.059 0.000 0.289 294 T C -0.596 174.183 174.700 0.132 0.000 1.000 294 T CA -0.595 61.572 62.100 0.110 0.000 0.958 294 T CB 1.033 69.927 68.868 0.044 0.000 0.944 294 T HN 0.497 nan 8.240 nan 0.000 0.442 295 E N 2.721 123.046 120.200 0.208 0.000 2.369 295 E HA 0.606 4.920 4.350 -0.059 0.000 0.270 295 E C -0.956 175.719 176.600 0.124 0.000 0.909 295 E CA -0.894 55.642 56.400 0.226 0.000 0.775 295 E CB 2.933 32.879 29.700 0.409 0.000 1.270 295 E HN 0.449 nan 8.360 nan 0.000 0.445 296 I N 1.710 122.325 120.570 0.075 0.000 2.512 296 I HA 0.199 4.333 4.170 -0.059 0.000 0.287 296 I C -0.771 175.359 176.117 0.023 0.000 1.069 296 I CA -0.662 60.632 61.300 -0.011 0.000 1.056 296 I CB 1.782 39.794 38.000 0.020 0.000 1.229 296 I HN 0.087 nan 8.210 nan 0.000 0.429 297 Q N 4.799 124.568 119.800 -0.052 0.000 2.347 297 Q HA 0.280 4.584 4.340 -0.059 0.000 0.271 297 Q C -1.143 174.941 176.000 0.140 0.000 1.064 297 Q CA -0.826 55.022 55.803 0.074 0.000 0.800 297 Q CB 3.089 31.891 28.738 0.106 0.000 1.304 297 Q HN 0.660 nan 8.270 nan 0.000 0.438 298 Y N 2.578 122.927 120.300 0.082 0.000 2.680 298 Y HA 0.175 4.691 4.550 -0.056 0.000 0.356 298 Y C -1.074 174.922 175.900 0.160 0.000 1.122 298 Y CA -0.098 58.057 58.100 0.092 0.000 1.509 298 Y CB -0.019 38.474 38.460 0.055 0.000 1.245 298 Y HN 0.524 nan 8.280 nan 0.000 0.513 299 F N 10.149 129.894 119.950 -0.343 0.000 2.303 299 F HA 0.362 4.863 4.527 -0.043 0.000 0.368 299 F C -1.762 173.737 175.800 -0.503 0.000 1.105 299 F CA -2.789 54.980 58.000 -0.386 0.000 1.153 299 F CB 1.093 39.998 39.000 -0.158 0.000 1.362 299 F HN 0.441 nan 8.300 nan 0.000 0.511 300 P HA 0.006 nan 4.420 nan 0.000 0.259 300 P C 0.514 177.601 177.300 -0.355 0.000 1.480 300 P CA 0.568 63.324 63.100 -0.572 0.000 0.842 300 P CB 0.666 32.039 31.700 -0.545 0.000 1.513 301 S N -1.047 114.433 115.700 -0.367 0.000 2.527 301 S HA 0.199 4.634 4.470 -0.059 0.000 0.227 301 S C 1.494 176.085 174.600 -0.014 0.000 1.059 301 S CA -0.014 58.059 58.200 -0.213 0.000 0.919 301 S CB -0.268 62.742 63.200 -0.317 0.000 0.805 301 S HN 0.029 nan 8.310 nan 0.000 0.500 302 L N 0.630 121.914 121.223 0.102 0.000 2.168 302 L HA 0.152 4.456 4.340 -0.059 0.000 0.203 302 L C 1.416 178.296 176.870 0.017 0.000 1.078 302 L CA 0.465 55.360 54.840 0.092 0.000 0.780 302 L CB -0.182 41.964 42.059 0.144 0.000 0.939 302 L HN 0.136 nan 8.230 nan 0.000 0.451 303 V N -0.468 119.453 119.914 0.011 0.000 0.686 303 V HA -0.511 3.574 4.120 -0.059 0.000 0.092 303 V C 0.818 176.908 176.094 -0.007 0.000 0.846 303 V CA 1.814 64.107 62.300 -0.012 0.000 3.111 303 V CB -0.943 30.851 31.823 -0.049 0.000 0.230 303 V HN 0.529 nan 8.190 nan 0.000 0.164 304 D N 0.748 121.120 120.400 -0.047 0.000 2.340 304 D HA 0.098 4.703 4.640 -0.059 0.000 0.217 304 D C 0.837 177.123 176.300 -0.024 0.000 1.081 304 D CA 0.668 54.641 54.000 -0.045 0.000 0.842 304 D CB -0.226 40.503 40.800 -0.118 0.000 0.934 304 D HN 0.574 nan 8.370 nan 0.000 0.511 305 N N 1.242 119.930 118.700 -0.021 0.000 3.178 305 N HA -0.048 4.657 4.740 -0.059 0.000 0.300 305 N C -0.393 175.127 175.510 0.017 0.000 1.242 305 N CA -0.235 52.810 53.050 -0.008 0.000 1.192 305 N CB -0.044 38.428 38.487 -0.026 0.000 1.463 305 N HN 0.026 nan 8.380 nan 0.000 0.539 306 K N 1.693 122.122 120.400 0.049 0.000 2.436 306 K HA 0.016 4.301 4.320 -0.059 0.000 0.282 306 K C -0.746 175.895 176.600 0.069 0.000 1.044 306 K CA 0.505 56.828 56.287 0.060 0.000 1.028 306 K CB 0.528 33.077 32.500 0.081 0.000 0.919 306 K HN 0.204 nan 8.250 nan 0.000 0.474 307 T N 2.483 117.023 114.554 -0.023 0.000 2.794 307 T HA 0.541 4.856 4.350 -0.059 0.000 0.280 307 T C -0.924 173.631 174.700 -0.241 0.000 0.987 307 T CA -0.626 61.389 62.100 -0.142 0.000 0.993 307 T CB 1.545 70.264 68.868 -0.248 0.000 0.939 307 T HN 0.629 nan 8.240 nan 0.000 0.449 308 A N 3.046 125.707 122.820 -0.264 0.000 2.371 308 A HA 0.856 5.140 4.320 -0.059 0.000 0.311 308 A C -1.296 176.063 177.584 -0.375 0.000 1.068 308 A CA -0.772 51.150 52.037 -0.192 0.000 0.744 308 A CB 0.856 19.874 19.000 0.030 0.000 1.239 308 A HN 0.763 nan 8.150 nan 0.000 0.435 309 F N 1.151 121.126 119.950 0.041 0.000 2.449 309 F HA 0.510 4.950 4.527 -0.145 0.000 0.342 309 F C -0.416 175.312 175.800 -0.121 0.000 1.127 309 F CA -0.429 57.562 58.000 -0.017 0.000 0.975 309 F CB 2.111 41.145 39.000 0.058 0.000 1.146 309 F HN 0.468 nan 8.300 nan 0.000 0.444 310 D N 2.641 122.866 120.400 -0.292 0.000 2.350 310 D HA 0.446 5.050 4.640 -0.059 0.000 0.245 310 D C -1.488 174.707 176.300 -0.175 0.000 1.036 310 D CA -0.293 53.481 54.000 -0.377 0.000 0.848 310 D CB 2.182 42.381 40.800 -1.001 0.000 1.307 310 D HN 0.412 nan 8.370 nan 0.000 0.469 311 F N 2.164 121.937 119.950 -0.295 0.000 2.518 311 F HA 0.558 5.041 4.527 -0.074 0.000 0.323 311 F C -1.340 174.198 175.800 -0.437 0.000 1.129 311 F CA -0.719 57.094 58.000 -0.312 0.000 0.920 311 F CB 1.145 40.029 39.000 -0.194 0.000 1.160 311 F HN 0.077 nan 8.300 nan 0.000 0.440 312 V N 5.649 124.876 119.914 -1.146 0.000 2.409 312 V HA 0.246 4.330 4.120 -0.059 0.000 0.291 312 V C -0.705 174.823 176.094 -0.943 0.000 1.020 312 V CA -0.617 61.111 62.300 -0.953 0.000 0.848 312 V CB 1.392 32.797 31.823 -0.697 0.000 0.990 312 V HN 0.773 nan 8.190 nan 0.000 0.430 313 H N 5.798 124.440 119.070 -0.714 0.000 2.661 313 H HA 0.573 5.098 4.556 -0.051 0.000 0.290 313 H C -0.986 174.248 175.328 -0.155 0.000 1.082 313 H CA -0.725 55.080 56.048 -0.405 0.000 1.234 313 H CB 0.675 30.315 29.762 -0.204 0.000 1.387 313 H HN 0.659 nan 8.280 nan 0.000 0.476 314 F N 2.112 121.942 119.950 -0.199 0.000 2.579 314 F HA 0.611 5.098 4.527 -0.067 0.000 0.324 314 F C -1.464 174.251 175.800 -0.142 0.000 1.058 314 F CA -1.455 56.389 58.000 -0.261 0.000 0.944 314 F CB 1.186 39.915 39.000 -0.452 0.000 1.245 314 F HN 0.169 nan 8.300 nan 0.000 0.477 315 K N 1.235 121.599 120.400 -0.059 0.000 2.270 315 K HA 0.774 5.059 4.320 -0.059 0.000 0.255 315 K C -0.228 176.406 176.600 0.057 0.000 0.936 315 K CA -0.869 55.358 56.287 -0.100 0.000 0.809 315 K CB 2.163 34.606 32.500 -0.095 0.000 1.131 315 K HN 0.989 nan 8.250 nan 0.000 0.427 316 G N 1.037 109.863 108.800 0.043 0.000 3.217 316 G HA2 0.383 4.307 3.960 -0.059 0.000 0.213 316 G HA3 0.383 4.307 3.960 -0.059 0.000 0.213 316 G C -1.104 173.899 174.900 0.171 0.000 1.294 316 G CA -0.754 44.435 45.100 0.149 0.000 0.987 316 G HN 0.429 nan 8.290 nan 0.000 0.584 317 F N 0.832 120.795 119.950 0.022 0.000 2.517 317 F HA -0.025 4.466 4.527 -0.060 0.000 0.398 317 F C 1.725 177.520 175.800 -0.009 0.000 1.005 317 F CA 0.628 58.635 58.000 0.011 0.000 1.221 317 F CB -0.130 38.882 39.000 0.020 0.000 0.936 317 F HN 0.384 nan 8.300 nan 0.000 0.557 318 L N 3.507 124.575 121.223 -0.259 0.000 5.051 318 L HA -0.342 3.963 4.340 -0.059 0.000 0.432 318 L C 1.278 178.068 176.870 -0.133 0.000 1.055 318 L CA 0.823 55.489 54.840 -0.289 0.000 1.095 318 L CB -1.920 39.940 42.059 -0.332 0.000 1.957 318 L HN 1.175 nan 8.230 nan 0.000 0.727 319 G N -0.725 108.032 108.800 -0.073 0.000 2.157 319 G HA2 -0.297 3.628 3.960 -0.059 0.000 0.239 319 G HA3 -0.297 3.628 3.960 -0.059 0.000 0.239 319 G C 0.161 175.015 174.900 -0.077 0.000 0.982 319 G CA 0.445 45.502 45.100 -0.071 0.000 0.650 319 G HN 0.282 nan 8.290 nan 0.000 0.527 320 K N 0.784 121.144 120.400 -0.067 0.000 2.382 320 K HA 0.559 4.844 4.320 -0.059 0.000 0.275 320 K C 0.531 177.055 176.600 -0.125 0.000 1.009 320 K CA -0.358 55.884 56.287 -0.075 0.000 0.970 320 K CB 0.127 32.599 32.500 -0.048 0.000 0.934 320 K HN 0.299 nan 8.250 nan 0.000 0.479 321 L N 4.883 126.033 121.223 -0.122 0.000 2.343 321 L HA 0.487 4.792 4.340 -0.059 0.000 0.275 321 L C 0.141 176.909 176.870 -0.169 0.000 1.056 321 L CA -0.516 54.224 54.840 -0.166 0.000 0.804 321 L CB 1.143 43.137 42.059 -0.108 0.000 1.203 321 L HN 0.605 nan 8.230 nan 0.000 0.440 322 M N 2.364 121.770 119.600 -0.323 0.000 2.575 322 M HA 0.487 4.932 4.480 -0.059 0.000 0.284 322 M C -1.436 174.712 176.300 -0.254 0.000 1.253 322 M CA -0.792 54.236 55.300 -0.454 0.000 0.861 322 M CB 3.059 34.993 32.600 -1.111 0.000 1.733 322 M HN 0.391 nan 8.290 nan 0.000 0.462 323 K N 0.880 121.272 120.400 -0.013 0.000 2.482 323 K HA 0.780 5.065 4.320 -0.059 0.000 0.257 323 K C -1.733 174.995 176.600 0.213 0.000 0.969 323 K CA -0.656 55.638 56.287 0.011 0.000 0.842 323 K CB 2.932 35.458 32.500 0.043 0.000 1.359 323 K HN 0.535 nan 8.250 nan 0.000 0.441 324 F N 1.544 121.371 119.950 -0.205 0.000 2.588 324 F HA 0.486 5.013 4.527 0.001 0.000 0.314 324 F C -1.790 173.904 175.800 -0.177 0.000 1.134 324 F CA -0.502 57.470 58.000 -0.046 0.000 0.961 324 F CB 1.235 40.262 39.000 0.045 0.000 1.239 324 F HN 0.496 nan 8.300 nan 0.000 0.448 325 Y N 5.399 125.402 120.300 -0.496 0.000 2.598 325 Y HA 0.742 5.323 4.550 0.052 0.000 0.340 325 Y C -0.780 174.935 175.900 -0.308 0.000 1.038 325 Y CA -1.149 56.821 58.100 -0.218 0.000 1.100 325 Y CB 1.985 40.425 38.460 -0.034 0.000 1.281 325 Y HN 0.528 nan 8.280 nan 0.000 0.488 326 F N -0.551 119.429 119.950 0.049 0.000 2.678 326 F HA 0.813 5.295 4.527 -0.074 0.000 0.308 326 F C -2.322 173.559 175.800 0.134 0.000 1.118 326 F CA -1.868 56.155 58.000 0.038 0.000 0.959 326 F CB 0.873 39.928 39.000 0.090 0.000 1.305 326 F HN 0.271 nan 8.300 nan 0.000 0.443 327 I N 3.296 124.069 120.570 0.338 0.000 2.466 327 I HA 0.217 4.352 4.170 -0.059 0.000 0.289 327 I C -1.469 174.794 176.117 0.244 0.000 1.026 327 I CA -0.526 60.860 61.300 0.143 0.000 1.078 327 I CB 1.940 39.938 38.000 -0.003 0.000 1.249 327 I HN 0.778 nan 8.210 nan 0.000 0.429 328 W N 7.124 128.434 121.300 0.015 0.000 2.316 328 W HA 0.332 4.949 4.660 -0.072 0.000 0.308 328 W C -1.131 175.335 176.519 -0.089 0.000 1.106 328 W CA -0.114 57.252 57.345 0.034 0.000 1.262 328 W CB 1.355 30.882 29.460 0.112 0.000 1.233 328 W HN 0.484 nan 8.180 nan 0.000 0.447 329 D N 5.333 125.435 120.400 -0.497 0.000 2.438 329 D HA 0.568 5.173 4.640 -0.059 0.000 0.257 329 D C -1.021 174.981 176.300 -0.497 0.000 1.148 329 D CA 0.043 53.810 54.000 -0.388 0.000 0.902 329 D CB 0.581 41.233 40.800 -0.246 0.000 1.062 329 D HN 0.384 nan 8.370 nan 0.000 0.518 330 A N 2.526 125.094 122.820 -0.419 0.000 2.599 330 A HA 0.569 4.854 4.320 -0.059 0.000 0.290 330 A C -1.506 176.051 177.584 -0.046 0.000 1.101 330 A CA -0.703 51.161 52.037 -0.289 0.000 0.674 330 A CB 0.908 19.619 19.000 -0.482 0.000 1.277 330 A HN 0.255 nan 8.150 nan 0.000 0.419 331 I N 1.846 122.420 120.570 0.007 0.000 2.342 331 I HA 0.221 4.356 4.170 -0.059 0.000 0.291 331 I C 0.604 176.789 176.117 0.114 0.000 1.010 331 I CA -0.126 61.204 61.300 0.051 0.000 1.308 331 I CB 0.723 38.755 38.000 0.054 0.000 1.400 331 I HN 0.733 nan 8.210 nan 0.000 0.488 332 D N 5.255 125.719 120.400 0.106 0.000 2.075 332 D HA -0.109 4.496 4.640 -0.059 0.000 0.196 332 D C 2.064 178.438 176.300 0.122 0.000 0.985 332 D CA 1.914 55.995 54.000 0.135 0.000 0.834 332 D CB 0.126 40.986 40.800 0.100 0.000 0.987 332 D HN 0.671 nan 8.370 nan 0.000 0.452 333 A N 0.773 123.635 122.820 0.070 0.000 2.038 333 A HA -0.248 4.036 4.320 -0.059 0.000 0.224 333 A C 2.074 179.736 177.584 0.131 0.000 1.190 333 A CA 1.410 53.489 52.037 0.071 0.000 0.668 333 A CB -0.621 18.377 19.000 -0.003 0.000 0.820 333 A HN 0.277 nan 8.150 nan 0.000 0.474 334 I N -0.719 119.946 120.570 0.157 0.000 3.035 334 I HA -0.065 4.070 4.170 -0.059 0.000 0.271 334 I C 2.328 178.530 176.117 0.141 0.000 1.190 334 I CA 1.408 62.809 61.300 0.168 0.000 1.472 334 I CB -0.198 37.912 38.000 0.184 0.000 1.116 334 I HN 0.375 nan 8.210 nan 0.000 0.443 335 V N -1.928 118.083 119.914 0.161 0.000 3.307 335 V HA 0.322 4.406 4.120 -0.059 0.000 0.253 335 V C 2.340 178.538 176.094 0.174 0.000 1.149 335 V CA 0.870 63.278 62.300 0.180 0.000 1.112 335 V CB -0.557 31.416 31.823 0.251 0.000 0.777 335 V HN 0.130 nan 8.190 nan 0.000 0.464 336 A N 1.288 124.211 122.820 0.173 0.000 1.843 336 A HA 0.248 4.533 4.320 -0.059 0.000 0.213 336 A C 2.522 180.098 177.584 -0.014 0.000 1.202 336 A CA 2.028 54.175 52.037 0.183 0.000 0.607 336 A CB -1.248 17.887 19.000 0.225 0.000 0.847 336 A HN 0.894 nan 8.150 nan 0.000 0.445 337 A N 0.587 123.391 122.820 -0.026 0.000 1.896 337 A HA -0.178 4.107 4.320 -0.059 0.000 0.220 337 A C 0.333 177.861 177.584 -0.093 0.000 1.206 337 A CA 2.342 54.327 52.037 -0.087 0.000 0.647 337 A CB -1.973 17.010 19.000 -0.027 0.000 0.828 337 A HN 0.491 nan 8.150 nan 0.000 0.455 338 P HA -0.125 nan 4.420 nan 0.000 0.220 338 P C 1.542 178.845 177.300 0.005 0.000 1.148 338 P CA 0.950 64.061 63.100 0.019 0.000 0.803 338 P CB -0.281 31.471 31.700 0.088 0.000 0.782 339 L N -1.120 120.106 121.223 0.006 0.000 2.012 339 L HA -0.182 4.123 4.340 -0.059 0.000 0.210 339 L C 2.446 179.211 176.870 -0.175 0.000 1.073 339 L CA 1.263 56.106 54.840 0.005 0.000 0.748 339 L CB -1.164 40.971 42.059 0.127 0.000 0.891 339 L HN -0.083 nan 8.230 nan 0.000 0.431 340 I N 0.360 120.750 120.570 -0.300 0.000 2.151 340 I HA -0.303 3.832 4.170 -0.059 0.000 0.243 340 I C 2.502 178.523 176.117 -0.160 0.000 1.080 340 I CA 1.720 62.837 61.300 -0.304 0.000 1.339 340 I CB -1.116 36.685 38.000 -0.333 0.000 1.039 340 I HN 0.220 nan 8.210 nan 0.000 0.409 341 L N -0.429 120.694 121.223 -0.166 0.000 2.156 341 L HA -0.147 4.158 4.340 -0.059 0.000 0.208 341 L C 2.096 178.929 176.870 -0.061 0.000 1.095 341 L CA 0.909 55.665 54.840 -0.140 0.000 0.770 341 L CB -0.752 41.075 42.059 -0.387 0.000 0.914 341 L HN 0.159 nan 8.230 nan 0.000 0.439 342 D N 0.903 121.239 120.400 -0.107 0.000 2.084 342 D HA -0.136 4.469 4.640 -0.059 0.000 0.196 342 D C 2.303 178.501 176.300 -0.170 0.000 0.985 342 D CA 1.300 55.201 54.000 -0.165 0.000 0.826 342 D CB -0.171 40.633 40.800 0.007 0.000 0.978 342 D HN 0.221 nan 8.370 nan 0.000 0.456 343 I N 1.067 121.510 120.570 -0.212 0.000 2.315 343 I HA -0.303 3.832 4.170 -0.059 0.000 0.251 343 I C 2.324 178.459 176.117 0.029 0.000 1.125 343 I CA 0.981 62.194 61.300 -0.145 0.000 1.392 343 I CB -0.126 37.776 38.000 -0.165 0.000 1.065 343 I HN -0.056 nan 8.210 nan 0.000 0.424 344 A N 1.140 123.971 122.820 0.020 0.000 1.858 344 A HA -0.207 4.078 4.320 -0.059 0.000 0.216 344 A C 2.359 179.969 177.584 0.044 0.000 1.190 344 A CA 1.631 53.713 52.037 0.075 0.000 0.617 344 A CB -0.539 18.563 19.000 0.169 0.000 0.827 344 A HN 0.359 nan 8.150 nan 0.000 0.443 345 R N -1.835 118.632 120.500 -0.055 0.000 2.189 345 R HA 0.039 4.344 4.340 -0.059 0.000 0.218 345 R C 1.400 177.706 176.300 0.011 0.000 1.074 345 R CA 1.047 57.087 56.100 -0.100 0.000 0.991 345 R CB -0.312 29.834 30.300 -0.256 0.000 0.883 345 R HN 0.473 nan 8.270 nan 0.000 0.457 346 F N 0.426 120.447 119.950 0.118 0.000 2.661 346 F HA 0.080 4.571 4.527 -0.059 0.000 0.298 346 F C 1.774 177.817 175.800 0.405 0.000 1.137 346 F CA 0.501 58.666 58.000 0.273 0.000 1.454 346 F CB -0.018 39.061 39.000 0.133 0.000 1.103 346 F HN -0.058 nan 8.300 nan 0.000 0.577 347 L N -1.597 119.866 121.223 0.401 0.000 2.189 347 L HA -0.073 4.232 4.340 -0.059 0.000 0.199 347 L C 2.301 179.332 176.870 0.267 0.000 1.074 347 L CA 0.112 55.143 54.840 0.318 0.000 0.783 347 L CB -0.428 41.758 42.059 0.212 0.000 0.955 347 L HN -0.005 nan 8.230 nan 0.000 0.460 348 L N 0.102 121.450 121.223 0.208 0.000 1.990 348 L HA -0.295 4.010 4.340 -0.059 0.000 0.213 348 L C 2.424 179.399 176.870 0.174 0.000 1.072 348 L CA 2.057 56.987 54.840 0.150 0.000 0.755 348 L CB -1.114 41.005 42.059 0.100 0.000 0.889 348 L HN 0.234 nan 8.230 nan 0.000 0.432 349 F N 0.179 120.202 119.950 0.122 0.000 2.154 349 F HA -0.259 4.233 4.527 -0.058 0.000 0.301 349 F C 2.188 178.002 175.800 0.022 0.000 1.087 349 F CA 1.826 59.869 58.000 0.073 0.000 1.274 349 F CB -0.335 38.800 39.000 0.225 0.000 1.009 349 F HN 0.123 nan 8.300 nan 0.000 0.485 350 A N 0.652 123.542 122.820 0.115 0.000 1.845 350 A HA -0.224 4.061 4.320 -0.059 0.000 0.215 350 A C 2.331 179.863 177.584 -0.086 0.000 1.195 350 A CA 1.782 53.828 52.037 0.014 0.000 0.616 350 A CB -1.042 18.177 19.000 0.365 0.000 0.832 350 A HN 0.430 nan 8.150 nan 0.000 0.443 351 K N -0.242 120.165 120.400 0.012 0.000 2.144 351 K HA -0.209 4.076 4.320 -0.059 0.000 0.209 351 K C 1.618 178.157 176.600 -0.101 0.000 1.047 351 K CA 1.919 58.196 56.287 -0.017 0.000 0.927 351 K CB -0.147 32.369 32.500 0.026 0.000 0.716 351 K HN 0.460 nan 8.250 nan 0.000 0.454 352 K N -0.490 119.800 120.400 -0.183 0.000 2.393 352 K HA 0.034 4.318 4.320 -0.059 0.000 0.193 352 K C 1.144 177.499 176.600 -0.408 0.000 1.026 352 K CA 0.249 56.385 56.287 -0.252 0.000 1.064 352 K CB 0.453 32.801 32.500 -0.253 0.000 0.833 352 K HN -0.045 nan 8.250 nan 0.000 0.521 353 K N -0.550 119.559 120.400 -0.484 0.000 2.374 353 K HA 0.139 4.424 4.320 -0.059 0.000 0.202 353 K C 0.932 177.352 176.600 -0.301 0.000 1.040 353 K CA 0.521 56.492 56.287 -0.527 0.000 1.085 353 K CB 1.555 33.533 32.500 -0.869 0.000 0.873 353 K HN 0.293 nan 8.250 nan 0.000 0.539 354 G N 1.141 109.819 108.800 -0.204 0.000 2.241 354 G HA2 -0.265 3.660 3.960 -0.059 0.000 0.244 354 G HA3 -0.265 3.660 3.960 -0.059 0.000 0.244 354 G C 0.328 175.190 174.900 -0.063 0.000 0.998 354 G CA 0.141 45.172 45.100 -0.115 0.000 0.621 354 G HN 0.108 nan 8.290 nan 0.000 0.519 355 V N 3.518 123.396 119.914 -0.061 0.000 2.644 355 V HA 0.345 4.430 4.120 -0.059 0.000 0.305 355 V C 0.884 177.013 176.094 0.060 0.000 1.053 355 V CA 1.313 63.631 62.300 0.029 0.000 1.186 355 V CB 0.897 32.786 31.823 0.110 0.000 0.895 355 V HN 0.689 nan 8.190 nan 0.000 0.490 356 K N 4.447 124.890 120.400 0.072 0.000 2.375 356 K HA 0.833 5.118 4.320 -0.059 0.000 0.249 356 K C 0.168 176.839 176.600 0.118 0.000 0.942 356 K CA 0.044 56.382 56.287 0.086 0.000 0.806 356 K CB 2.325 34.857 32.500 0.053 0.000 1.227 356 K HN 1.098 nan 8.250 nan 0.000 0.430 357 G N 0.559 109.467 108.800 0.180 0.000 2.508 357 G HA2 -0.225 3.700 3.960 -0.059 0.000 0.220 357 G HA3 -0.225 3.700 3.960 -0.059 0.000 0.220 357 G C -1.017 173.974 174.900 0.151 0.000 1.287 357 G CA -0.370 44.880 45.100 0.250 0.000 0.916 357 G HN 0.528 nan 8.290 nan 0.000 0.574 358 V N 0.697 120.569 119.914 -0.069 0.000 2.521 358 V HA 0.368 4.453 4.120 -0.059 0.000 0.286 358 V C 0.938 176.966 176.094 -0.110 0.000 1.034 358 V CA 0.165 62.293 62.300 -0.286 0.000 1.045 358 V CB 1.235 32.890 31.823 -0.281 0.000 0.974 358 V HN 0.963 nan 8.190 nan 0.000 0.480 359 V N 6.751 126.590 119.914 -0.125 0.000 2.218 359 V HA 0.159 4.244 4.120 -0.059 0.000 0.261 359 V C 0.928 176.900 176.094 -0.203 0.000 1.142 359 V CA -0.686 61.545 62.300 -0.115 0.000 0.965 359 V CB 0.363 32.142 31.823 -0.074 0.000 1.190 359 V HN 1.058 nan 8.190 nan 0.000 0.478 360 K N 1.176 121.480 120.400 -0.160 0.000 2.551 360 K HA 0.060 4.345 4.320 -0.059 0.000 0.192 360 K C 0.738 177.248 176.600 -0.150 0.000 1.027 360 K CA 0.742 56.949 56.287 -0.133 0.000 1.059 360 K CB 0.011 32.461 32.500 -0.085 0.000 0.831 360 K HN 0.476 nan 8.250 nan 0.000 0.508 361 E N 0.253 120.269 120.200 -0.307 0.000 2.474 361 E HA 0.190 4.505 4.350 -0.059 0.000 0.195 361 E C 0.324 176.659 176.600 -0.442 0.000 1.039 361 E CA 0.307 56.466 56.400 -0.402 0.000 0.881 361 E CB 0.181 29.470 29.700 -0.685 0.000 0.970 361 E HN 0.334 nan 8.360 nan 0.000 0.486 362 M N -0.169 119.258 119.600 -0.289 0.000 2.771 362 M HA 0.351 4.796 4.480 -0.059 0.000 0.341 362 M C 1.218 177.710 176.300 0.320 0.000 1.226 362 M CA -0.219 55.104 55.300 0.039 0.000 0.955 362 M CB 0.838 33.531 32.600 0.156 0.000 1.318 362 M HN 0.129 nan 8.290 nan 0.000 0.514 363 A N 0.387 123.291 122.820 0.141 0.000 1.972 363 A HA -0.171 4.114 4.320 -0.059 0.000 0.219 363 A C 1.818 179.504 177.584 0.170 0.000 1.169 363 A CA 1.325 53.472 52.037 0.183 0.000 0.635 363 A CB -0.725 18.314 19.000 0.065 0.000 0.810 363 A HN 0.658 nan 8.150 nan 0.000 0.446 364 F N -0.629 119.234 119.950 -0.146 0.000 2.287 364 F HA -0.207 4.286 4.527 -0.058 0.000 0.301 364 F C 1.332 176.790 175.800 -0.572 0.000 1.069 364 F CA 1.507 59.281 58.000 -0.377 0.000 1.372 364 F CB -0.112 38.545 39.000 -0.572 0.000 1.056 364 F HN 0.249 nan 8.300 nan 0.000 0.523 365 F N -1.379 118.398 119.950 -0.289 0.000 2.754 365 F HA 0.202 4.694 4.527 -0.059 0.000 0.297 365 F C -0.040 175.201 175.800 -0.933 0.000 1.122 365 F CA -0.099 57.440 58.000 -0.769 0.000 1.400 365 F CB -0.258 38.087 39.000 -1.092 0.000 1.117 365 F HN -0.277 nan 8.300 nan 0.000 0.587 366 F N -1.144 118.767 119.950 -0.065 0.000 2.640 366 F HA 0.441 4.933 4.527 -0.058 0.000 0.324 366 F C 1.071 176.773 175.800 -0.164 0.000 1.077 366 F CA -1.505 56.420 58.000 -0.126 0.000 0.965 366 F CB 1.047 39.999 39.000 -0.080 0.000 1.351 366 F HN -0.492 nan 8.300 nan 0.000 0.487 367 K N -0.373 120.041 120.400 0.023 0.000 2.166 367 K HA 0.148 4.433 4.320 -0.059 0.000 0.201 367 K C 0.078 176.657 176.600 -0.035 0.000 1.052 367 K CA 0.831 57.085 56.287 -0.055 0.000 0.969 367 K CB 0.151 32.597 32.500 -0.091 0.000 0.761 367 K HN 0.411 nan 8.250 nan 0.000 0.459 368 S N 2.502 118.196 115.700 -0.010 0.000 2.217 368 S HA 0.240 4.675 4.470 -0.059 0.000 0.168 368 S C -2.675 171.894 174.600 -0.052 0.000 1.526 368 S CA -1.231 56.949 58.200 -0.033 0.000 1.150 368 S CB 1.097 64.272 63.200 -0.042 0.000 1.158 368 S HN 0.042 nan 8.310 nan 0.000 0.473 369 P HA 0.014 nan 4.420 nan 0.000 0.261 369 P C -0.052 177.187 177.300 -0.102 0.000 1.203 369 P CA 0.218 63.284 63.100 -0.057 0.000 0.767 369 P CB 0.176 31.875 31.700 -0.002 0.000 0.785 370 M N 2.832 122.328 119.600 -0.173 0.000 2.249 370 M HA -0.044 4.401 4.480 -0.059 0.000 0.340 370 M C 0.362 176.597 176.300 -0.108 0.000 1.166 370 M CA 0.920 56.134 55.300 -0.144 0.000 1.115 370 M CB -0.346 32.133 32.600 -0.201 0.000 1.606 370 M HN 0.386 nan 8.290 nan 0.000 0.448 371 D N 1.208 121.565 120.400 -0.070 0.000 2.697 371 D HA -0.157 4.448 4.640 -0.059 0.000 0.235 371 D C -0.454 175.822 176.300 -0.039 0.000 1.167 371 D CA 1.102 55.075 54.000 -0.046 0.000 0.656 371 D CB -0.822 39.948 40.800 -0.050 0.000 1.025 371 D HN 0.727 nan 8.370 nan 0.000 0.419 372 T N -1.066 113.468 114.554 -0.034 0.000 2.722 372 T HA 0.333 4.647 4.350 -0.059 0.000 0.314 372 T C -0.663 174.024 174.700 -0.021 0.000 1.675 372 T CA -0.715 61.371 62.100 -0.025 0.000 1.003 372 T CB 1.003 69.855 68.868 -0.026 0.000 1.602 372 T HN -0.025 nan 8.240 nan 0.000 0.496 373 N N 0.819 119.510 118.700 -0.015 0.000 2.241 373 N HA 0.198 4.902 4.740 -0.059 0.000 0.238 373 N C -0.503 175.000 175.510 -0.012 0.000 1.244 373 N CA 0.042 53.083 53.050 -0.016 0.000 0.880 373 N CB 1.238 39.718 38.487 -0.012 0.000 1.179 373 N HN 0.261 nan 8.380 nan 0.000 0.513 374 V N 2.519 122.429 119.914 -0.006 0.000 2.405 374 V HA 0.183 4.268 4.120 -0.059 0.000 0.264 374 V C 1.104 177.196 176.094 -0.002 0.000 1.048 374 V CA 0.142 62.444 62.300 0.003 0.000 0.966 374 V CB 0.938 32.768 31.823 0.013 0.000 1.015 374 V HN 0.149 nan 8.190 nan 0.000 0.477 375 I N 2.347 122.910 120.570 -0.011 0.000 4.456 375 I HA 0.156 4.291 4.170 -0.059 0.000 0.329 375 I C 1.081 177.178 176.117 -0.033 0.000 1.313 375 I CA 0.236 61.514 61.300 -0.036 0.000 1.205 375 I CB -0.186 37.776 38.000 -0.064 0.000 1.179 375 I HN 0.581 nan 8.210 nan 0.000 0.419 376 N N 2.426 121.127 118.700 0.001 0.000 2.438 376 N HA -0.032 4.673 4.740 -0.059 0.000 0.267 376 N C 1.004 176.561 175.510 0.079 0.000 1.222 376 N CA 0.543 53.612 53.050 0.032 0.000 0.930 376 N CB 1.317 39.852 38.487 0.081 0.000 1.083 376 N HN 0.029 nan 8.380 nan 0.000 0.476 377 T N 2.744 117.336 114.554 0.063 0.000 2.699 377 T HA -0.197 4.117 4.350 -0.059 0.000 0.268 377 T C 1.424 176.319 174.700 0.324 0.000 1.036 377 T CA 1.304 63.478 62.100 0.124 0.000 1.147 377 T CB -0.321 68.553 68.868 0.011 0.000 0.862 377 T HN 0.665 nan 8.240 nan 0.000 0.446 378 H N -0.020 119.137 119.070 0.144 0.000 2.470 378 H HA 0.069 4.590 4.556 -0.058 0.000 0.289 378 H C 2.282 177.716 175.328 0.176 0.000 1.033 378 H CA 0.679 56.839 56.048 0.186 0.000 1.331 378 H CB 0.295 30.137 29.762 0.134 0.000 1.414 378 H HN 0.445 nan 8.280 nan 0.000 0.545 379 E N 0.488 120.780 120.200 0.154 0.000 2.031 379 E HA -0.200 4.115 4.350 -0.059 0.000 0.193 379 E C 2.159 178.805 176.600 0.077 0.000 0.994 379 E CA 1.421 57.847 56.400 0.045 0.000 0.800 379 E CB 0.111 29.841 29.700 0.051 0.000 0.752 379 E HN 0.683 nan 8.360 nan 0.000 0.447 380 Q N -0.511 119.384 119.800 0.158 0.000 2.437 380 Q HA -0.101 4.204 4.340 -0.059 0.000 0.210 380 Q C 1.664 177.782 176.000 0.197 0.000 0.972 380 Q CA 0.712 56.619 55.803 0.173 0.000 0.903 380 Q CB -0.094 28.766 28.738 0.204 0.000 0.967 380 Q HN 0.301 nan 8.270 nan 0.000 0.486 381 F N 0.022 119.998 119.950 0.045 0.000 2.446 381 F HA -0.001 4.493 4.527 -0.056 0.000 0.292 381 F C 1.797 177.495 175.800 -0.170 0.000 1.096 381 F CA 0.179 58.031 58.000 -0.248 0.000 1.438 381 F CB 0.414 39.321 39.000 -0.155 0.000 1.107 381 F HN -0.179 nan 8.300 nan 0.000 0.546 382 V N -0.202 119.625 119.914 -0.145 0.000 2.283 382 V HA -0.242 3.843 4.120 -0.059 0.000 0.243 382 V C 2.298 178.282 176.094 -0.183 0.000 1.039 382 V CA 1.624 63.774 62.300 -0.251 0.000 1.016 382 V CB -0.373 31.322 31.823 -0.214 0.000 0.650 382 V HN 0.208 nan 8.190 nan 0.000 0.449 383 V N 0.130 119.991 119.914 -0.088 0.000 2.222 383 V HA -0.356 3.729 4.120 -0.059 0.000 0.252 383 V C 2.427 178.541 176.094 0.034 0.000 1.060 383 V CA 2.736 65.028 62.300 -0.014 0.000 1.027 383 V CB -0.728 31.092 31.823 -0.005 0.000 0.644 383 V HN 0.612 nan 8.190 nan 0.000 0.448 384 L N -0.633 120.566 121.223 -0.040 0.000 2.265 384 L HA -0.158 4.147 4.340 -0.059 0.000 0.215 384 L C 2.296 179.281 176.870 0.191 0.000 1.117 384 L CA 1.904 56.760 54.840 0.025 0.000 0.782 384 L CB -0.492 41.458 42.059 -0.182 0.000 0.914 384 L HN 0.215 nan 8.230 nan 0.000 0.441 385 K N -0.653 119.685 120.400 -0.103 0.000 2.186 385 K HA -0.074 4.211 4.320 -0.059 0.000 0.202 385 K C 1.932 178.661 176.600 0.215 0.000 1.052 385 K CA 1.018 57.176 56.287 -0.214 0.000 0.965 385 K CB 0.085 32.034 32.500 -0.919 0.000 0.746 385 K HN 0.447 nan 8.250 nan 0.000 0.457 386 E N -0.189 120.097 120.200 0.143 0.000 2.047 386 E HA -0.215 4.100 4.350 -0.059 0.000 0.191 386 E C 1.625 178.393 176.600 0.280 0.000 0.987 386 E CA 1.169 57.675 56.400 0.177 0.000 0.799 386 E CB -0.098 29.672 29.700 0.115 0.000 0.752 386 E HN 0.348 nan 8.360 nan 0.000 0.449 387 W N 0.352 121.745 121.300 0.155 0.000 2.358 387 W HA -0.262 4.363 4.660 -0.058 0.000 0.303 387 W C 2.045 178.759 176.519 0.325 0.000 1.208 387 W CA 1.563 59.026 57.345 0.198 0.000 1.274 387 W CB -0.433 29.131 29.460 0.174 0.000 1.138 387 W HN 0.114 nan 8.180 nan 0.000 0.515 388 Y N 0.833 121.337 120.300 0.340 0.000 2.145 388 Y HA -0.211 4.304 4.550 -0.058 0.000 0.286 388 Y C 2.809 178.761 175.900 0.088 0.000 1.145 388 Y CA 2.509 60.697 58.100 0.146 0.000 1.148 388 Y CB -1.052 37.682 38.460 0.457 0.000 0.981 388 Y HN -0.124 nan 8.280 nan 0.000 0.507 389 S N 0.361 116.154 115.700 0.156 0.000 2.365 389 S HA -0.229 4.206 4.470 -0.059 0.000 0.225 389 S C 1.779 176.344 174.600 -0.058 0.000 1.039 389 S CA 1.657 59.862 58.200 0.009 0.000 1.033 389 S CB -0.417 62.835 63.200 0.086 0.000 0.887 389 S HN 0.565 nan 8.310 nan 0.000 0.447 390 N N 1.208 119.889 118.700 -0.032 0.000 2.120 390 N HA 0.032 4.736 4.740 -0.059 0.000 0.188 390 N C 1.617 177.044 175.510 -0.138 0.000 1.024 390 N CA 0.880 53.893 53.050 -0.062 0.000 0.852 390 N CB -0.460 38.013 38.487 -0.023 0.000 1.003 390 N HN 0.358 nan 8.380 nan 0.000 0.424 391 L N 0.434 121.521 121.223 -0.226 0.000 2.240 391 L HA 0.013 4.318 4.340 -0.059 0.000 0.211 391 L C 1.371 178.111 176.870 -0.217 0.000 1.106 391 L CA 0.299 54.956 54.840 -0.305 0.000 0.793 391 L CB -0.239 41.489 42.059 -0.551 0.000 0.927 391 L HN 0.140 nan 8.230 nan 0.000 0.446 392 K N 0.000 120.278 120.400 -0.203 0.000 2.780 392 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 392 K CA 0.000 56.152 56.287 -0.225 0.000 0.838 392 K CB 0.000 32.332 32.500 -0.280 0.000 1.064 392 K HN 0.000 nan 8.250 nan 0.000 0.543