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 2hox_1_B DATA FIRST_RESID 1 DATA SEQUENCE KMTWTMKAAE EAEAVANINc SEHGRAFLDG IISEGSPKcE cNTcYTGPDc DATA SEQUENCE SEKIQGcSAD VASGDGLFLE EYWKQHKEAS AVLVSPWHRM SYFFNPVSNF DATA SEQUENCE ISFELEKTIK ELHEVVGNAA AKDRYIVFGV GVTQLIHGLV ISLSPNMTAT DATA SEQUENCE PDAPESKVVA HAPFYPVFRE QTKYFDKKGY VWAGNAANYV NVSNPEQYIE DATA SEQUENCE MVTSPNNPEG LLRHAVIKGC KSIYDMVYYW PHYTPIKYKA DEDILLFTMS DATA SEQUENCE KFTGHSGSRF GWALIKDESV YNNLLNYMTK NTEGTPRETQ LRSLKVLKEV DATA SEQUENCE VAMVKTQKGT MRDLNTFGFK KLRERWVNIT ALLDQSDRFS YQELPQSEYC DATA SEQUENCE NYFRRMRPPS PSYAWVKcEW EEDKDcYQTF QNGRINTQNG VGFEASSRYV DATA SEQUENCE RLSLIKTQDD FDQLMYYLKD MVKAKRK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.544 176.600 -0.093 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 2 M N 2.760 122.302 119.600 -0.097 0.000 2.085 2 M HA 0.270 4.838 4.480 0.147 0.000 0.309 2 M C -0.234 176.002 176.300 -0.106 0.000 0.947 2 M CA -0.480 54.731 55.300 -0.148 0.000 0.918 2 M CB 1.857 34.381 32.600 -0.126 0.000 1.504 2 M HN 1.041 nan 8.290 nan 0.000 0.420 3 T N -1.462 113.009 114.554 -0.138 0.000 3.216 3 T HA 0.139 4.577 4.350 0.147 0.000 0.167 3 T C 1.303 176.009 174.700 0.010 0.000 0.905 3 T CA -0.245 61.844 62.100 -0.018 0.000 1.042 3 T CB -0.269 68.651 68.868 0.087 0.000 1.787 3 T HN 0.792 nan 8.240 nan 0.000 0.355 4 W N 3.253 124.576 121.300 0.040 0.000 2.465 4 W HA 0.013 4.765 4.660 0.153 0.000 0.268 4 W C 1.512 178.056 176.519 0.042 0.000 1.242 4 W CA 1.601 58.975 57.345 0.048 0.000 1.248 4 W CB -1.765 27.741 29.460 0.076 0.000 1.118 4 W HN 0.577 nan 8.180 nan 0.000 0.587 5 T N -1.749 112.480 114.554 -0.542 0.000 3.085 5 T HA -0.061 4.377 4.350 0.147 0.000 0.263 5 T C 1.768 176.355 174.700 -0.188 0.000 1.127 5 T CA 0.923 62.749 62.100 -0.457 0.000 1.103 5 T CB -0.402 68.045 68.868 -0.702 0.000 0.921 5 T HN 0.114 nan 8.240 nan 0.000 0.510 6 M N 0.913 120.441 119.600 -0.119 0.000 2.117 6 M HA 0.001 4.569 4.480 0.147 0.000 0.262 6 M C 2.439 178.721 176.300 -0.030 0.000 1.065 6 M CA 1.698 56.956 55.300 -0.070 0.000 1.114 6 M CB -0.184 32.392 32.600 -0.040 0.000 1.361 6 M HN 0.196 nan 8.290 nan 0.000 0.408 7 K N -0.207 120.196 120.400 0.005 0.000 2.009 7 K HA -0.183 4.225 4.320 0.147 0.000 0.210 7 K C 1.809 178.416 176.600 0.012 0.000 1.049 7 K CA 1.694 57.994 56.287 0.021 0.000 0.929 7 K CB -0.252 32.278 32.500 0.049 0.000 0.714 7 K HN 0.384 nan 8.250 nan 0.000 0.440 8 A N 0.960 123.789 122.820 0.015 0.000 1.883 8 A HA -0.152 4.256 4.320 0.147 0.000 0.217 8 A C 2.344 179.915 177.584 -0.020 0.000 1.186 8 A CA 2.087 54.127 52.037 0.004 0.000 0.624 8 A CB -0.987 18.020 19.000 0.011 0.000 0.822 8 A HN 0.513 nan 8.150 nan 0.000 0.444 9 A N -0.212 122.581 122.820 -0.046 0.000 1.883 9 A HA -0.208 4.200 4.320 0.147 0.000 0.217 9 A C 1.932 179.495 177.584 -0.034 0.000 1.186 9 A CA 1.758 53.764 52.037 -0.052 0.000 0.624 9 A CB -0.600 18.353 19.000 -0.078 0.000 0.822 9 A HN 0.654 nan 8.150 nan 0.000 0.444 10 E N -0.392 119.791 120.200 -0.028 0.000 2.106 10 E HA -0.182 4.256 4.350 0.147 0.000 0.192 10 E C 1.994 178.588 176.600 -0.011 0.000 0.984 10 E CA 1.188 57.576 56.400 -0.019 0.000 0.806 10 E CB -0.177 29.515 29.700 -0.015 0.000 0.750 10 E HN 0.736 nan 8.360 nan 0.000 0.458 11 E N 0.723 120.921 120.200 -0.005 0.000 2.077 11 E HA -0.182 4.256 4.350 0.147 0.000 0.193 11 E C 2.114 178.715 176.600 0.002 0.000 0.989 11 E CA 0.923 57.325 56.400 0.003 0.000 0.800 11 E CB -0.114 29.592 29.700 0.010 0.000 0.746 11 E HN 0.216 nan 8.360 nan 0.000 0.452 12 A N 1.467 124.286 122.820 -0.002 0.000 1.933 12 A HA -0.221 4.187 4.320 0.147 0.000 0.218 12 A C 1.912 179.493 177.584 -0.004 0.000 1.175 12 A CA 1.316 53.353 52.037 0.001 0.000 0.628 12 A CB -0.298 18.698 19.000 -0.007 0.000 0.814 12 A HN 0.156 nan 8.150 nan 0.000 0.444 13 E N -0.345 119.847 120.200 -0.014 0.000 2.152 13 E HA -0.027 4.411 4.350 0.147 0.000 0.192 13 E C 2.325 178.915 176.600 -0.018 0.000 0.983 13 E CA 0.727 57.116 56.400 -0.018 0.000 0.818 13 E CB -0.233 29.453 29.700 -0.024 0.000 0.758 13 E HN 0.610 nan 8.360 nan 0.000 0.467 14 A N 1.221 124.033 122.820 -0.014 0.000 1.877 14 A HA -0.133 4.275 4.320 0.147 0.000 0.216 14 A C 2.510 180.084 177.584 -0.017 0.000 1.186 14 A CA 1.123 53.151 52.037 -0.014 0.000 0.620 14 A CB -0.661 18.334 19.000 -0.008 0.000 0.822 14 A HN 0.102 nan 8.150 nan 0.000 0.443 15 V N -0.117 119.791 119.914 -0.011 0.000 2.407 15 V HA -0.217 3.991 4.120 0.147 0.000 0.248 15 V C 2.948 179.018 176.094 -0.041 0.000 1.055 15 V CA 1.756 64.045 62.300 -0.019 0.000 1.049 15 V CB -1.132 30.694 31.823 0.004 0.000 0.662 15 V HN 0.602 nan 8.190 nan 0.000 0.455 16 A N 0.011 122.812 122.820 -0.031 0.000 2.067 16 A HA -0.143 4.265 4.320 0.147 0.000 0.219 16 A C 1.884 179.439 177.584 -0.048 0.000 1.158 16 A CA 1.520 53.532 52.037 -0.042 0.000 0.661 16 A CB -0.446 18.540 19.000 -0.024 0.000 0.801 16 A HN 0.570 nan 8.150 nan 0.000 0.452 17 N N -0.343 118.333 118.700 -0.040 0.000 2.280 17 N HA 0.179 5.007 4.740 0.147 0.000 0.192 17 N C 0.090 175.576 175.510 -0.040 0.000 1.109 17 N CA 0.027 53.054 53.050 -0.038 0.000 0.855 17 N CB 0.024 38.493 38.487 -0.030 0.000 0.974 17 N HN 0.465 nan 8.380 nan 0.000 0.482 18 I N 1.770 122.313 120.570 -0.046 0.000 2.683 18 I HA -0.096 4.162 4.170 0.147 0.000 0.286 18 I C 0.784 176.871 176.117 -0.050 0.000 1.175 18 I CA -0.236 61.037 61.300 -0.044 0.000 1.429 18 I CB 0.189 38.159 38.000 -0.049 0.000 1.371 18 I HN -0.040 nan 8.210 nan 0.000 0.569 19 N N 6.148 124.824 118.700 -0.038 0.000 2.406 19 N HA 0.074 4.902 4.740 0.147 0.000 0.265 19 N C -0.361 175.127 175.510 -0.037 0.000 1.203 19 N CA -0.116 52.911 53.050 -0.038 0.000 0.945 19 N CB 0.384 38.855 38.487 -0.026 0.000 1.165 19 N HN 0.567 nan 8.380 nan 0.000 0.485 20 c N 1.874 120.443 118.600 -0.051 0.000 2.742 20 c HA 0.308 4.966 4.570 0.147 0.000 0.283 20 c C 0.953 175.017 174.090 -0.042 0.000 1.451 20 c CA -0.444 55.859 56.329 -0.044 0.000 1.785 20 c CB -1.891 40.577 42.510 -0.070 0.000 2.664 20 c HN 0.859 nan 8.230 nan 0.000 0.544 21 S N 1.448 117.120 115.700 -0.048 0.000 3.445 21 S HA -0.235 4.323 4.470 0.147 0.000 0.319 21 S C 0.606 175.085 174.600 -0.202 0.000 1.209 21 S CA 1.302 59.463 58.200 -0.065 0.000 0.934 21 S CB -1.477 61.742 63.200 0.031 0.000 0.999 21 S HN 0.869 nan 8.310 nan 0.000 0.582 22 E N -1.654 118.424 120.200 -0.203 0.000 3.253 22 E HA -0.296 4.142 4.350 0.147 0.000 0.284 22 E C 0.152 176.457 176.600 -0.492 0.000 0.958 22 E CA 1.312 57.530 56.400 -0.303 0.000 0.917 22 E CB -1.146 28.372 29.700 -0.303 0.000 1.466 22 E HN 0.838 nan 8.360 nan 0.000 0.455 23 H N -1.325 117.618 119.070 -0.213 0.000 2.674 23 H HA 0.442 5.086 4.556 0.147 0.000 0.274 23 H C 0.869 176.080 175.328 -0.195 0.000 1.121 23 H CA 0.933 56.777 56.048 -0.340 0.000 1.132 23 H CB 1.317 30.658 29.762 -0.702 0.000 1.606 23 H HN 0.265 nan 8.280 nan 0.000 0.558 24 G N 0.658 109.431 108.800 -0.046 0.000 2.554 24 G HA2 0.493 4.541 3.960 0.147 0.000 0.306 24 G HA3 0.493 4.541 3.960 0.147 0.000 0.306 24 G C -1.291 173.547 174.900 -0.103 0.000 1.320 24 G CA -0.899 44.176 45.100 -0.043 0.000 0.800 24 G HN 0.165 nan 8.290 nan 0.000 0.481 25 R N -1.036 119.361 120.500 -0.171 0.000 2.692 25 R HA 0.809 5.237 4.340 0.147 0.000 0.269 25 R C -1.567 174.466 176.300 -0.445 0.000 1.030 25 R CA -0.274 55.641 56.100 -0.309 0.000 0.882 25 R CB 1.056 31.116 30.300 -0.400 0.000 1.250 25 R HN 1.712 nan 8.270 nan 0.000 0.465 26 A N 1.714 124.262 122.820 -0.454 0.000 2.350 26 A HA 0.828 5.236 4.320 0.147 0.000 0.324 26 A C -1.426 175.881 177.584 -0.462 0.000 1.118 26 A CA -0.605 51.209 52.037 -0.371 0.000 0.783 26 A CB 0.835 19.741 19.000 -0.157 0.000 1.236 26 A HN 0.428 nan 8.150 nan 0.000 0.457 27 F N 0.503 120.457 119.950 0.008 0.000 2.575 27 F HA 0.456 5.072 4.527 0.147 0.000 0.330 27 F C 1.305 177.107 175.800 0.002 0.000 1.056 27 F CA -0.830 57.173 58.000 0.004 0.000 0.964 27 F CB 1.495 40.499 39.000 0.007 0.000 1.258 27 F HN 0.495 nan 8.300 nan 0.000 0.484 28 L N 0.692 122.040 121.223 0.208 0.000 2.079 28 L HA -0.196 4.232 4.340 0.147 0.000 0.210 28 L C 1.379 178.304 176.870 0.091 0.000 1.081 28 L CA 1.589 56.492 54.840 0.106 0.000 0.752 28 L CB -0.320 41.781 42.059 0.070 0.000 0.896 28 L HN 0.652 nan 8.230 nan 0.000 0.433 29 D N -0.613 119.848 120.400 0.102 0.000 2.395 29 D HA 0.068 4.796 4.640 0.147 0.000 0.226 29 D C 0.839 177.194 176.300 0.091 0.000 1.146 29 D CA -0.123 53.919 54.000 0.069 0.000 0.830 29 D CB -0.455 40.363 40.800 0.031 0.000 0.958 29 D HN 0.065 nan 8.370 nan 0.000 0.501 30 G N 0.468 109.346 108.800 0.130 0.000 2.594 30 G HA2 0.317 4.365 3.960 0.147 0.000 0.243 30 G HA3 0.317 4.365 3.960 0.147 0.000 0.243 30 G C 0.284 175.229 174.900 0.074 0.000 1.229 30 G CA -0.704 44.470 45.100 0.123 0.000 0.843 30 G HN 0.304 nan 8.290 nan 0.000 0.578 31 I N 1.230 121.840 120.570 0.067 0.000 2.668 31 I HA -0.059 4.199 4.170 0.147 0.000 0.285 31 I C 0.367 176.508 176.117 0.039 0.000 1.168 31 I CA -0.109 61.219 61.300 0.047 0.000 1.424 31 I CB 0.461 38.488 38.000 0.045 0.000 1.377 31 I HN 0.102 nan 8.210 nan 0.000 0.560 32 I N 5.793 126.382 120.570 0.032 0.000 2.416 32 I HA 0.099 4.357 4.170 0.147 0.000 0.288 32 I C 0.484 176.614 176.117 0.022 0.000 1.051 32 I CA 0.540 61.855 61.300 0.026 0.000 1.375 32 I CB 0.925 38.939 38.000 0.023 0.000 1.407 32 I HN 0.504 nan 8.210 nan 0.000 0.516 33 S N 6.096 121.807 115.700 0.019 0.000 2.614 33 S HA 0.290 4.848 4.470 0.147 0.000 0.288 33 S C -0.177 174.431 174.600 0.013 0.000 1.137 33 S CA -0.498 57.712 58.200 0.016 0.000 0.992 33 S CB 0.702 63.912 63.200 0.017 0.000 1.026 33 S HN 0.671 nan 8.310 nan 0.000 0.486 34 E N 2.895 123.102 120.200 0.012 0.000 2.238 34 E HA -0.269 4.168 4.350 0.147 0.000 0.219 34 E C 0.922 177.528 176.600 0.010 0.000 1.275 34 E CA 0.783 57.188 56.400 0.010 0.000 0.714 34 E CB -1.873 27.832 29.700 0.009 0.000 1.154 34 E HN 1.496 nan 8.360 nan 0.000 0.363 35 G N -0.912 107.895 108.800 0.011 0.000 2.205 35 G HA2 -0.346 3.702 3.960 0.147 0.000 0.261 35 G HA3 -0.346 3.702 3.960 0.147 0.000 0.261 35 G C 0.232 175.139 174.900 0.011 0.000 0.980 35 G CA 0.495 45.602 45.100 0.011 0.000 0.632 35 G HN 0.481 nan 8.290 nan 0.000 0.533 36 S N 1.279 116.986 115.700 0.011 0.000 2.570 36 S HA 0.720 5.278 4.470 0.147 0.000 0.286 36 S C -2.918 171.690 174.600 0.014 0.000 1.099 36 S CA -1.202 57.005 58.200 0.010 0.000 0.913 36 S CB 3.019 66.222 63.200 0.004 0.000 1.085 36 S HN 0.143 nan 8.310 nan 0.000 0.480 37 P HA 0.167 nan 4.420 nan 0.000 0.268 37 P C -0.680 176.627 177.300 0.013 0.000 1.204 37 P CA -0.222 62.894 63.100 0.025 0.000 0.768 37 P CB 0.224 31.946 31.700 0.037 0.000 0.842 38 K N 1.759 122.171 120.400 0.021 0.000 2.355 38 K HA 0.130 4.538 4.320 0.147 0.000 0.270 38 K C -0.012 176.586 176.600 -0.003 0.000 1.003 38 K CA -0.217 56.078 56.287 0.014 0.000 0.957 38 K CB 0.205 32.722 32.500 0.028 0.000 0.939 38 K HN 0.490 nan 8.250 nan 0.000 0.482 39 c N 2.841 121.433 118.600 -0.014 0.000 2.634 39 c HA 0.025 4.683 4.570 0.147 0.000 0.418 39 c C 0.466 174.552 174.090 -0.007 0.000 1.373 39 c CA -0.153 56.155 56.329 -0.036 0.000 1.756 39 c CB -0.906 41.591 42.510 -0.021 0.000 2.589 39 c HN 0.633 nan 8.230 nan 0.000 0.602 40 E N 1.885 122.068 120.200 -0.027 0.000 2.109 40 E HA 0.303 4.741 4.350 0.147 0.000 0.278 40 E C -0.652 175.971 176.600 0.038 0.000 0.954 40 E CA -0.373 56.046 56.400 0.032 0.000 0.779 40 E CB 0.814 30.564 29.700 0.084 0.000 1.093 40 E HN 0.664 nan 8.360 nan 0.000 0.401 41 c N 3.143 121.787 118.600 0.074 0.000 2.398 41 c HA 0.290 4.948 4.570 0.147 0.000 0.364 41 c C 0.749 174.915 174.090 0.126 0.000 1.219 41 c CA -1.171 55.216 56.329 0.098 0.000 2.312 41 c CB 0.118 42.712 42.510 0.139 0.000 2.428 41 c HN 0.708 nan 8.230 nan 0.000 0.564 42 N N 1.107 119.884 118.700 0.129 0.000 2.340 42 N HA 0.090 4.918 4.740 0.147 0.000 0.236 42 N C 0.105 175.761 175.510 0.242 0.000 1.296 42 N CA 0.330 53.480 53.050 0.168 0.000 0.896 42 N CB 0.158 38.727 38.487 0.137 0.000 1.127 42 N HN 0.668 nan 8.380 nan 0.000 0.442 43 T N 0.746 115.428 114.554 0.213 0.000 2.849 43 T HA -0.036 4.402 4.350 0.147 0.000 0.289 43 T C 0.823 175.632 174.700 0.182 0.000 1.010 43 T CA 0.123 62.330 62.100 0.179 0.000 1.161 43 T CB -0.465 68.499 68.868 0.160 0.000 0.989 43 T HN 0.666 nan 8.240 nan 0.000 0.523 44 c N 1.851 120.496 118.600 0.074 0.000 4.741 44 c HA -0.150 4.508 4.570 0.147 0.000 0.252 44 c C 0.277 174.193 174.090 -0.291 0.000 1.314 44 c CA 0.164 56.443 56.329 -0.084 0.000 1.567 44 c CB -3.068 39.365 42.510 -0.129 0.000 1.662 44 c HN 0.921 nan 8.230 nan 0.000 0.684 45 Y N -0.470 119.805 120.300 -0.041 0.000 2.457 45 Y HA 0.676 5.314 4.550 0.147 0.000 0.333 45 Y C 0.540 176.428 175.900 -0.021 0.000 1.119 45 Y CA 0.484 58.545 58.100 -0.064 0.000 1.143 45 Y CB 1.563 39.968 38.460 -0.092 0.000 1.230 45 Y HN 0.264 nan 8.280 nan 0.000 0.469 46 T N 0.092 114.716 114.554 0.116 0.000 2.671 46 T HA 0.681 5.119 4.350 0.147 0.000 0.300 46 T C -0.793 173.950 174.700 0.072 0.000 1.238 46 T CA 0.081 62.225 62.100 0.073 0.000 1.020 46 T CB 1.211 70.093 68.868 0.024 0.000 1.503 46 T HN 1.378 nan 8.240 nan 0.000 0.497 47 G N 1.498 110.327 108.800 0.048 0.000 2.663 47 G HA2 -0.020 4.028 3.960 0.147 0.000 0.686 47 G HA3 -0.020 4.028 3.960 0.147 0.000 0.686 47 G C -2.449 172.475 174.900 0.041 0.000 1.246 47 G CA -0.250 44.874 45.100 0.042 0.000 0.795 47 G HN 0.664 nan 8.290 nan 0.000 0.627 48 P HA 0.066 nan 4.420 nan 0.000 0.225 48 P C 0.936 178.249 177.300 0.022 0.000 1.148 48 P CA 1.830 64.944 63.100 0.024 0.000 0.779 48 P CB 0.147 31.858 31.700 0.017 0.000 0.780 49 D N -3.233 117.185 120.400 0.030 0.000 2.501 49 D HA 0.047 4.774 4.640 0.147 0.000 0.224 49 D C 0.020 176.351 176.300 0.050 0.000 1.202 49 D CA -0.728 53.288 54.000 0.027 0.000 0.829 49 D CB -1.213 39.600 40.800 0.022 0.000 1.023 49 D HN -0.019 nan 8.370 nan 0.000 0.499 50 c N 0.819 119.463 118.600 0.073 0.000 4.358 50 c HA -0.180 4.478 4.570 0.147 0.000 0.287 50 c C 2.030 176.233 174.090 0.188 0.000 1.414 50 c CA 0.991 57.394 56.329 0.122 0.000 1.949 50 c CB -3.204 39.362 42.510 0.093 0.000 1.274 50 c HN 0.625 nan 8.230 nan 0.000 0.793 51 S N -1.213 114.585 115.700 0.164 0.000 2.524 51 S HA 0.132 4.690 4.470 0.147 0.000 0.216 51 S C 0.151 174.871 174.600 0.201 0.000 0.987 51 S CA 0.196 58.518 58.200 0.204 0.000 0.909 51 S CB 0.156 63.432 63.200 0.128 0.000 0.781 51 S HN 0.783 nan 8.310 nan 0.000 0.521 52 E N 1.300 121.588 120.200 0.146 0.000 2.175 52 E HA 0.452 4.890 4.350 0.147 0.000 0.278 52 E C -1.144 175.400 176.600 -0.093 0.000 0.969 52 E CA -0.843 55.576 56.400 0.033 0.000 0.796 52 E CB 0.960 30.668 29.700 0.012 0.000 1.104 52 E HN -0.016 nan 8.360 nan 0.000 0.395 53 K N 2.117 122.375 120.400 -0.237 0.000 2.322 53 K HA 0.251 4.659 4.320 0.147 0.000 0.283 53 K C -0.347 176.097 176.600 -0.261 0.000 1.042 53 K CA -0.151 55.864 56.287 -0.453 0.000 0.958 53 K CB 0.434 32.682 32.500 -0.421 0.000 0.984 53 K HN 0.394 nan 8.250 nan 0.000 0.473 54 I N 3.788 124.204 120.570 -0.256 0.000 2.533 54 I HA -0.017 4.241 4.170 0.147 0.000 0.284 54 I C 0.746 176.782 176.117 -0.135 0.000 1.109 54 I CA -0.033 61.181 61.300 -0.143 0.000 1.412 54 I CB 0.558 38.499 38.000 -0.098 0.000 1.396 54 I HN 0.306 nan 8.210 nan 0.000 0.543 55 Q N 4.321 124.067 119.800 -0.090 0.000 2.261 55 Q HA 0.258 4.686 4.340 0.147 0.000 0.252 55 Q C 0.915 176.893 176.000 -0.036 0.000 0.915 55 Q CA 0.088 55.850 55.803 -0.069 0.000 0.915 55 Q CB 1.578 30.284 28.738 -0.054 0.000 1.204 55 Q HN 1.002 nan 8.270 nan 0.000 0.421 56 G N 1.598 110.392 108.800 -0.010 0.000 2.225 56 G HA2 -0.289 3.759 3.960 0.147 0.000 0.267 56 G HA3 -0.289 3.759 3.960 0.147 0.000 0.267 56 G C 0.071 174.968 174.900 -0.004 0.000 1.024 56 G CA 0.234 45.338 45.100 0.007 0.000 0.784 56 G HN 0.672 nan 8.290 nan 0.000 0.507 57 c N 1.124 119.728 118.600 0.007 0.000 2.369 57 c HA 0.753 5.411 4.570 0.147 0.000 0.358 57 c C 1.181 175.295 174.090 0.040 0.000 1.274 57 c CA 0.015 56.345 56.329 0.002 0.000 1.935 57 c CB 0.418 42.911 42.510 -0.028 0.000 2.431 57 c HN 0.577 nan 8.230 nan 0.000 0.545 58 S N 3.788 119.480 115.700 -0.014 0.000 2.580 58 S HA 0.525 5.083 4.470 0.147 0.000 0.274 58 S C 0.371 175.018 174.600 0.079 0.000 1.329 58 S CA -0.277 57.886 58.200 -0.061 0.000 1.036 58 S CB 1.053 64.193 63.200 -0.101 0.000 0.919 58 S HN 1.136 nan 8.310 nan 0.000 0.515 59 A N 1.955 124.875 122.820 0.167 0.000 2.483 59 A HA 0.320 4.728 4.320 0.147 0.000 0.238 59 A C 0.077 177.738 177.584 0.128 0.000 1.070 59 A CA -0.090 52.071 52.037 0.206 0.000 0.770 59 A CB 0.096 19.274 19.000 0.297 0.000 1.008 59 A HN 0.722 nan 8.150 nan 0.000 0.497 60 D N 1.224 121.707 120.400 0.138 0.000 2.473 60 D HA 0.366 5.094 4.640 0.147 0.000 0.253 60 D C -0.339 176.053 176.300 0.153 0.000 1.233 60 D CA -0.189 53.888 54.000 0.128 0.000 0.908 60 D CB 1.369 42.240 40.800 0.119 0.000 1.170 60 D HN 0.537 nan 8.370 nan 0.000 0.558 61 V N 1.984 121.992 119.914 0.156 0.000 2.838 61 V HA 0.600 4.808 4.120 0.147 0.000 0.363 61 V C 1.170 177.380 176.094 0.193 0.000 1.324 61 V CA 0.249 62.658 62.300 0.183 0.000 1.220 61 V CB 0.193 32.127 31.823 0.185 0.000 1.328 61 V HN 0.374 nan 8.190 nan 0.000 0.595 62 A N 0.455 123.384 122.820 0.181 0.000 1.874 62 A HA 0.166 4.574 4.320 0.147 0.000 0.214 62 A C 1.567 179.278 177.584 0.212 0.000 1.189 62 A CA 1.413 53.563 52.037 0.189 0.000 0.615 62 A CB -0.292 18.810 19.000 0.170 0.000 0.830 62 A HN 0.723 nan 8.150 nan 0.000 0.443 63 S N -0.203 115.621 115.700 0.206 0.000 2.565 63 S HA 0.455 5.013 4.470 0.147 0.000 0.274 63 S C 0.579 175.355 174.600 0.293 0.000 1.309 63 S CA -0.061 58.271 58.200 0.220 0.000 1.043 63 S CB 0.921 64.227 63.200 0.177 0.000 0.939 63 S HN 0.640 nan 8.310 nan 0.000 0.504 64 G N 3.214 112.228 108.800 0.356 0.000 3.101 64 G HA2 0.235 4.283 3.960 0.147 0.000 0.272 64 G HA3 0.235 4.283 3.960 0.147 0.000 0.272 64 G C -0.614 174.447 174.900 0.268 0.000 0.801 64 G CA -0.349 44.998 45.100 0.411 0.000 1.978 64 G HN 0.675 nan 8.290 nan 0.000 0.591 65 D N 1.750 122.290 120.400 0.232 0.000 2.441 65 D HA 0.329 5.057 4.640 0.147 0.000 0.231 65 D C 1.099 177.532 176.300 0.221 0.000 1.073 65 D CA -0.710 53.405 54.000 0.192 0.000 0.850 65 D CB 1.130 42.031 40.800 0.168 0.000 1.062 65 D HN 0.160 nan 8.370 nan 0.000 0.524 66 G N 3.725 112.662 108.800 0.228 0.000 3.263 66 G HA2 0.027 4.075 3.960 0.147 0.000 0.246 66 G HA3 0.027 4.075 3.960 0.147 0.000 0.246 66 G C 1.363 176.384 174.900 0.201 0.000 0.982 66 G CA -0.105 45.182 45.100 0.312 0.000 1.897 66 G HN 0.617 nan 8.290 nan 0.000 0.624 67 L N -0.036 121.321 121.223 0.223 0.000 2.265 67 L HA -0.085 4.343 4.340 0.147 0.000 0.215 67 L C 2.571 179.553 176.870 0.187 0.000 1.117 67 L CA 0.811 55.752 54.840 0.168 0.000 0.782 67 L CB -0.554 41.612 42.059 0.179 0.000 0.914 67 L HN 0.589 nan 8.230 nan 0.000 0.441 68 F N -0.016 120.003 119.950 0.115 0.000 2.307 68 F HA -0.149 4.467 4.527 0.148 0.000 0.301 68 F C 1.726 177.630 175.800 0.174 0.000 1.076 68 F CA 1.127 59.202 58.000 0.124 0.000 1.383 68 F CB -0.775 38.276 39.000 0.085 0.000 1.055 68 F HN -0.057 nan 8.300 nan 0.000 0.526 69 L N 0.325 121.210 121.223 -0.564 0.000 2.591 69 L HA 0.046 4.474 4.340 0.147 0.000 0.228 69 L C 2.386 179.159 176.870 -0.162 0.000 1.133 69 L CA 0.468 54.982 54.840 -0.543 0.000 0.880 69 L CB -0.688 40.986 42.059 -0.640 0.000 1.033 69 L HN 0.279 nan 8.230 nan 0.000 0.450 70 E N 1.046 121.230 120.200 -0.026 0.000 2.097 70 E HA -0.313 4.125 4.350 0.147 0.000 0.196 70 E C 1.989 178.604 176.600 0.025 0.000 1.000 70 E CA 1.565 57.999 56.400 0.057 0.000 0.804 70 E CB 0.119 29.866 29.700 0.077 0.000 0.740 70 E HN 0.491 nan 8.360 nan 0.000 0.454 71 E N -0.642 119.571 120.200 0.021 0.000 2.153 71 E HA -0.239 4.199 4.350 0.147 0.000 0.194 71 E C 1.885 178.377 176.600 -0.181 0.000 0.988 71 E CA 1.067 57.483 56.400 0.026 0.000 0.811 71 E CB -0.206 29.625 29.700 0.219 0.000 0.746 71 E HN 0.390 nan 8.360 nan 0.000 0.466 72 Y N -0.418 119.471 120.300 -0.684 0.000 2.114 72 Y HA -0.215 4.422 4.550 0.146 0.000 0.284 72 Y C 1.618 177.091 175.900 -0.712 0.000 1.143 72 Y CA 2.073 59.472 58.100 -1.169 0.000 1.135 72 Y CB -0.587 36.766 38.460 -1.846 0.000 0.980 72 Y HN 0.101 nan 8.280 nan 0.000 0.499 73 W N 0.837 122.010 121.300 -0.212 0.000 2.425 73 W HA -0.066 4.684 4.660 0.150 0.000 0.277 73 W C 2.174 178.619 176.519 -0.123 0.000 1.231 73 W CA 1.051 58.311 57.345 -0.142 0.000 1.248 73 W CB -0.111 29.330 29.460 -0.032 0.000 1.117 73 W HN -0.075 nan 8.180 nan 0.000 0.568 74 K N 0.267 120.683 120.400 0.027 0.000 2.362 74 K HA -0.146 4.262 4.320 0.147 0.000 0.200 74 K C 1.542 178.084 176.600 -0.097 0.000 1.046 74 K CA 0.988 57.267 56.287 -0.014 0.000 0.952 74 K CB -0.184 32.304 32.500 -0.020 0.000 0.753 74 K HN 0.333 nan 8.250 nan 0.000 0.466 75 Q N -0.609 119.068 119.800 -0.206 0.000 2.360 75 Q HA 0.030 4.457 4.340 0.147 0.000 0.202 75 Q C 0.196 175.890 176.000 -0.511 0.000 0.915 75 Q CA 0.413 56.020 55.803 -0.326 0.000 0.943 75 Q CB 0.544 29.052 28.738 -0.383 0.000 1.064 75 Q HN 0.415 nan 8.270 nan 0.000 0.511 76 H N -0.659 118.218 119.070 -0.322 0.000 2.562 76 H HA 0.238 4.881 4.556 0.146 0.000 0.249 76 H C 0.565 175.881 175.328 -0.020 0.000 1.195 76 H CA -0.195 55.735 56.048 -0.196 0.000 0.938 76 H CB 0.648 30.238 29.762 -0.287 0.000 1.891 76 H HN 0.109 nan 8.280 nan 0.000 0.595 77 K N 1.003 121.412 120.400 0.015 0.000 2.009 77 K HA -0.189 4.219 4.320 0.147 0.000 0.210 77 K C 1.916 178.526 176.600 0.017 0.000 1.049 77 K CA 1.399 57.703 56.287 0.029 0.000 0.929 77 K CB 0.287 32.779 32.500 -0.014 0.000 0.714 77 K HN 0.371 nan 8.250 nan 0.000 0.440 78 E N 0.614 120.804 120.200 -0.016 0.000 2.072 78 E HA -0.151 4.287 4.350 0.147 0.000 0.191 78 E C 1.912 178.509 176.600 -0.004 0.000 0.985 78 E CA 0.924 57.310 56.400 -0.022 0.000 0.801 78 E CB 0.007 29.683 29.700 -0.041 0.000 0.750 78 E HN 0.309 nan 8.360 nan 0.000 0.452 79 A N -0.041 122.794 122.820 0.024 0.000 1.968 79 A HA -0.014 4.394 4.320 0.147 0.000 0.217 79 A C 2.097 179.713 177.584 0.053 0.000 1.169 79 A CA 1.388 53.452 52.037 0.046 0.000 0.638 79 A CB 0.063 19.117 19.000 0.090 0.000 0.812 79 A HN 0.204 nan 8.150 nan 0.000 0.446 80 S N -1.270 114.477 115.700 0.078 0.000 2.603 80 S HA 0.516 5.074 4.470 0.147 0.000 0.232 80 S C 0.793 175.362 174.600 -0.052 0.000 1.016 80 S CA 0.102 58.319 58.200 0.027 0.000 0.976 80 S CB 0.135 63.408 63.200 0.121 0.000 0.921 80 S HN 0.734 nan 8.310 nan 0.000 0.516 81 A N 1.464 124.266 122.820 -0.030 0.000 2.507 81 A HA 0.497 4.905 4.320 0.147 0.000 0.235 81 A C -0.073 177.456 177.584 -0.092 0.000 1.070 81 A CA 0.182 52.182 52.037 -0.061 0.000 0.768 81 A CB 0.332 19.306 19.000 -0.043 0.000 1.011 81 A HN 0.326 nan 8.150 nan 0.000 0.502 82 V N 3.735 123.581 119.914 -0.113 0.000 2.760 82 V HA 0.494 4.702 4.120 0.147 0.000 0.309 82 V C -1.225 174.791 176.094 -0.130 0.000 1.077 82 V CA -0.884 61.336 62.300 -0.133 0.000 0.910 82 V CB 1.796 33.515 31.823 -0.172 0.000 1.008 82 V HN 0.902 nan 8.190 nan 0.000 0.424 83 L N 7.776 128.919 121.223 -0.133 0.000 2.262 83 L HA 0.591 5.019 4.340 0.147 0.000 0.288 83 L C -0.673 176.111 176.870 -0.142 0.000 1.035 83 L CA -0.006 54.758 54.840 -0.126 0.000 0.820 83 L CB 1.447 43.420 42.059 -0.144 0.000 1.204 83 L HN 0.524 nan 8.230 nan 0.000 0.424 84 V N 5.090 124.918 119.914 -0.143 0.000 2.334 84 V HA 0.247 4.455 4.120 0.147 0.000 0.267 84 V C 0.864 176.880 176.094 -0.129 0.000 1.040 84 V CA -0.552 61.629 62.300 -0.198 0.000 0.866 84 V CB 0.982 32.681 31.823 -0.206 0.000 1.019 84 V HN 0.936 nan 8.190 nan 0.000 0.468 85 S N 6.852 122.430 115.700 -0.204 0.000 2.573 85 S HA 0.226 4.784 4.470 0.147 0.000 0.277 85 S C -1.039 173.369 174.600 -0.320 0.000 1.346 85 S CA -0.682 57.312 58.200 -0.343 0.000 1.034 85 S CB 0.808 63.342 63.200 -1.110 0.000 0.879 85 S HN 0.640 nan 8.310 nan 0.000 0.528 86 P HA 0.093 nan 4.420 nan 0.000 0.242 86 P C 0.483 177.840 177.300 0.095 0.000 1.197 86 P CA 0.579 63.691 63.100 0.020 0.000 0.765 86 P CB -0.351 31.415 31.700 0.110 0.000 0.936 87 W N -1.420 119.872 121.300 -0.014 0.000 3.008 87 W HA 0.321 4.942 4.660 -0.065 0.000 0.355 87 W C 0.333 176.847 176.519 -0.009 0.000 1.095 87 W CA -0.676 56.650 57.345 -0.031 0.000 1.738 87 W CB -1.543 27.878 29.460 -0.066 0.000 1.091 87 W HN -0.141 nan 8.180 nan 0.000 0.574 88 H N 3.542 122.308 119.070 -0.508 0.000 3.157 88 H HA 0.061 4.742 4.556 0.208 0.000 0.299 88 H C 0.977 176.206 175.328 -0.164 0.000 0.961 88 H CA 0.768 56.603 56.048 -0.355 0.000 1.428 88 H CB 0.440 30.011 29.762 -0.317 0.000 1.459 88 H HN 0.186 nan 8.280 nan 0.000 0.566 89 R N 4.369 124.490 120.500 -0.632 0.000 2.965 89 R HA -0.255 4.173 4.340 0.147 0.000 0.245 89 R C 0.701 176.846 176.300 -0.258 0.000 0.861 89 R CA 0.865 56.683 56.100 -0.469 0.000 0.614 89 R CB -1.195 28.725 30.300 -0.633 0.000 1.229 89 R HN 0.836 nan 8.270 nan 0.000 0.503 90 M N -0.396 119.105 119.600 -0.164 0.000 2.254 90 M HA -0.077 4.491 4.480 0.147 0.000 0.265 90 M C 1.362 177.536 176.300 -0.210 0.000 1.066 90 M CA 1.019 56.234 55.300 -0.143 0.000 1.123 90 M CB 0.070 32.633 32.600 -0.062 0.000 1.388 90 M HN 0.347 nan 8.290 nan 0.000 0.425 91 S N -0.665 114.933 115.700 -0.170 0.000 2.573 91 S HA -0.024 4.534 4.470 0.147 0.000 0.277 91 S C 0.740 175.166 174.600 -0.290 0.000 1.346 91 S CA -0.264 57.844 58.200 -0.153 0.000 1.034 91 S CB 0.387 63.590 63.200 0.006 0.000 0.879 91 S HN 0.308 nan 8.310 nan 0.000 0.528 92 Y N 1.776 121.858 120.300 -0.364 0.000 2.384 92 Y HA 0.007 4.649 4.550 0.153 0.000 0.289 92 Y C 0.281 175.821 175.900 -0.601 0.000 1.152 92 Y CA 0.771 58.481 58.100 -0.649 0.000 1.258 92 Y CB 0.046 37.840 38.460 -1.110 0.000 0.979 92 Y HN 0.448 nan 8.280 nan 0.000 0.549 93 F N -2.304 117.770 119.950 0.206 0.000 2.577 93 F HA 0.403 5.009 4.527 0.132 0.000 0.318 93 F C -0.410 175.393 175.800 0.005 0.000 1.065 93 F CA -1.986 56.137 58.000 0.204 0.000 0.929 93 F CB 0.607 39.719 39.000 0.188 0.000 1.237 93 F HN -0.389 nan 8.300 nan 0.000 0.468 94 F N 0.967 121.125 119.950 0.346 0.000 2.403 94 F HA 0.288 4.917 4.527 0.169 0.000 0.320 94 F C 0.576 176.478 175.800 0.170 0.000 1.176 94 F CA -0.159 57.968 58.000 0.212 0.000 1.206 94 F CB 0.515 39.626 39.000 0.185 0.000 1.235 94 F HN 0.342 nan 8.300 nan 0.000 0.565 95 N N 2.083 120.972 118.700 0.316 0.000 2.576 95 N HA 0.313 5.141 4.740 0.147 0.000 0.269 95 N C -2.684 172.913 175.510 0.145 0.000 1.058 95 N CA -1.532 51.626 53.050 0.179 0.000 0.860 95 N CB 0.649 39.218 38.487 0.137 0.000 1.249 95 N HN 0.307 nan 8.380 nan 0.000 0.525 96 P HA 0.177 nan 4.420 nan 0.000 0.274 96 P C 0.016 177.375 177.300 0.097 0.000 1.237 96 P CA -0.511 62.625 63.100 0.060 0.000 0.793 96 P CB 0.568 32.270 31.700 0.004 0.000 0.977 97 V N -0.824 119.123 119.914 0.055 0.000 2.788 97 V HA 0.284 4.492 4.120 0.147 0.000 0.307 97 V C 0.572 176.690 176.094 0.040 0.000 1.069 97 V CA 0.484 62.827 62.300 0.071 0.000 1.173 97 V CB 0.091 31.876 31.823 -0.063 0.000 0.925 97 V HN 0.820 nan 8.190 nan 0.000 0.492 98 S N 1.308 117.051 115.700 0.072 0.000 2.801 98 S HA 0.275 4.833 4.470 0.147 0.000 0.236 98 S C 0.184 174.773 174.600 -0.017 0.000 0.852 98 S CA -0.123 58.076 58.200 -0.000 0.000 1.089 98 S CB -0.821 62.352 63.200 -0.046 0.000 1.376 98 S HN 1.113 nan 8.310 nan 0.000 0.470 99 N N 1.445 120.076 118.700 -0.114 0.000 2.721 99 N HA -0.209 4.619 4.740 0.147 0.000 0.249 99 N C -0.444 175.027 175.510 -0.064 0.000 1.072 99 N CA 1.173 54.078 53.050 -0.242 0.000 0.710 99 N CB -1.867 36.544 38.487 -0.127 0.000 0.993 99 N HN 0.757 nan 8.380 nan 0.000 0.547 100 F N -3.212 116.925 119.950 0.313 0.000 3.034 100 F HA -0.255 4.354 4.527 0.137 0.000 0.286 100 F C 0.536 176.582 175.800 0.409 0.000 0.804 100 F CA 0.351 58.618 58.000 0.445 0.000 1.161 100 F CB -2.098 37.078 39.000 0.293 0.000 1.317 100 F HN 0.209 nan 8.300 nan 0.000 0.453 101 I N 0.011 120.683 120.570 0.171 0.000 2.382 101 I HA 0.249 4.507 4.170 0.147 0.000 0.286 101 I C 0.559 176.385 176.117 -0.484 0.000 1.002 101 I CA -0.746 60.448 61.300 -0.176 0.000 1.135 101 I CB 1.678 39.427 38.000 -0.419 0.000 1.288 101 I HN 0.074 nan 8.210 nan 0.000 0.448 102 S N 5.257 120.719 115.700 -0.395 0.000 2.515 102 S HA 0.012 4.570 4.470 0.147 0.000 0.285 102 S C 0.999 175.544 174.600 -0.092 0.000 1.265 102 S CA -0.060 57.828 58.200 -0.519 0.000 1.079 102 S CB 0.184 63.389 63.200 0.008 0.000 0.877 102 S HN 0.515 nan 8.310 nan 0.000 0.493 103 F N 4.702 124.500 119.950 -0.253 0.000 2.134 103 F HA 0.002 4.613 4.527 0.140 0.000 0.299 103 F C 2.107 177.889 175.800 -0.030 0.000 1.097 103 F CA 1.673 59.611 58.000 -0.104 0.000 1.264 103 F CB -0.345 38.606 39.000 -0.081 0.000 1.001 103 F HN 0.688 nan 8.300 nan 0.000 0.479 104 E N 0.058 120.189 120.200 -0.116 0.000 2.110 104 E HA -0.205 4.233 4.350 0.147 0.000 0.193 104 E C 2.276 178.782 176.600 -0.156 0.000 0.988 104 E CA 1.078 57.365 56.400 -0.187 0.000 0.804 104 E CB -0.835 28.830 29.700 -0.058 0.000 0.745 104 E HN 0.389 nan 8.360 nan 0.000 0.458 105 L N 1.689 122.885 121.223 -0.046 0.000 2.056 105 L HA -0.137 4.291 4.340 0.147 0.000 0.207 105 L C 2.324 179.205 176.870 0.018 0.000 1.078 105 L CA 1.909 56.735 54.840 -0.023 0.000 0.749 105 L CB -0.543 41.538 42.059 0.036 0.000 0.901 105 L HN 0.096 nan 8.230 nan 0.000 0.433 106 E N -0.290 119.985 120.200 0.124 0.000 2.070 106 E HA -0.346 4.092 4.350 0.147 0.000 0.197 106 E C 2.277 178.806 176.600 -0.119 0.000 1.004 106 E CA 1.856 58.297 56.400 0.069 0.000 0.805 106 E CB -0.190 29.551 29.700 0.069 0.000 0.744 106 E HN 0.536 nan 8.360 nan 0.000 0.451 107 K N -0.456 119.762 120.400 -0.304 0.000 2.057 107 K HA -0.130 4.278 4.320 0.147 0.000 0.207 107 K C 2.085 178.567 176.600 -0.197 0.000 1.049 107 K CA 1.929 58.022 56.287 -0.323 0.000 0.931 107 K CB -0.111 32.073 32.500 -0.526 0.000 0.714 107 K HN 0.096 nan 8.250 nan 0.000 0.440 108 T N 1.333 115.776 114.554 -0.185 0.000 2.777 108 T HA -0.065 4.373 4.350 0.147 0.000 0.266 108 T C 1.817 176.407 174.700 -0.183 0.000 1.040 108 T CA 1.361 63.368 62.100 -0.156 0.000 1.141 108 T CB -0.129 68.651 68.868 -0.146 0.000 0.868 108 T HN 0.178 nan 8.240 nan 0.000 0.444 109 I N 0.806 121.226 120.570 -0.250 0.000 2.163 109 I HA -0.210 4.048 4.170 0.147 0.000 0.243 109 I C 2.515 178.520 176.117 -0.187 0.000 1.085 109 I CA 1.447 62.521 61.300 -0.377 0.000 1.347 109 I CB -0.260 37.360 38.000 -0.634 0.000 1.044 109 I HN 0.190 nan 8.210 nan 0.000 0.408 110 K N 0.312 120.665 120.400 -0.078 0.000 2.097 110 K HA -0.243 4.165 4.320 0.147 0.000 0.206 110 K C 2.058 178.661 176.600 0.005 0.000 1.049 110 K CA 1.504 57.805 56.287 0.024 0.000 0.933 110 K CB -0.188 32.311 32.500 -0.000 0.000 0.717 110 K HN 0.333 nan 8.250 nan 0.000 0.442 111 E N 1.068 121.239 120.200 -0.047 0.000 2.077 111 E HA -0.208 4.230 4.350 0.147 0.000 0.193 111 E C 2.022 178.608 176.600 -0.024 0.000 0.989 111 E CA 0.700 57.081 56.400 -0.031 0.000 0.800 111 E CB 0.009 29.681 29.700 -0.046 0.000 0.746 111 E HN 0.137 nan 8.360 nan 0.000 0.452 112 L N 1.177 122.354 121.223 -0.076 0.000 2.013 112 L HA -0.244 4.184 4.340 0.147 0.000 0.212 112 L C 2.230 179.062 176.870 -0.064 0.000 1.073 112 L CA 2.021 56.811 54.840 -0.084 0.000 0.753 112 L CB -0.668 41.279 42.059 -0.186 0.000 0.890 112 L HN 0.270 nan 8.230 nan 0.000 0.432 113 H N -0.226 118.837 119.070 -0.012 0.000 2.387 113 H HA -0.080 4.564 4.556 0.146 0.000 0.299 113 H C 2.150 177.454 175.328 -0.041 0.000 1.090 113 H CA 1.599 57.603 56.048 -0.075 0.000 1.332 113 H CB 0.039 29.731 29.762 -0.116 0.000 1.386 113 H HN 0.483 nan 8.280 nan 0.000 0.516 114 E N 0.616 120.876 120.200 0.099 0.000 2.107 114 E HA -0.086 4.352 4.350 0.147 0.000 0.191 114 E C 2.509 179.144 176.600 0.058 0.000 0.982 114 E CA 1.067 57.504 56.400 0.062 0.000 0.809 114 E CB -0.336 29.388 29.700 0.041 0.000 0.756 114 E HN 0.471 nan 8.360 nan 0.000 0.459 115 V N -1.384 118.567 119.914 0.062 0.000 2.591 115 V HA -0.062 4.146 4.120 0.147 0.000 0.249 115 V C 2.285 178.464 176.094 0.142 0.000 1.053 115 V CA 0.834 63.182 62.300 0.080 0.000 1.068 115 V CB -0.546 31.321 31.823 0.074 0.000 0.689 115 V HN -0.028 nan 8.190 nan 0.000 0.462 116 V N 1.459 121.460 119.914 0.145 0.000 2.591 116 V HA 0.307 4.515 4.120 0.147 0.000 0.249 116 V C 2.208 178.371 176.094 0.115 0.000 1.053 116 V CA 1.646 64.051 62.300 0.175 0.000 1.068 116 V CB -0.789 31.069 31.823 0.058 0.000 0.689 116 V HN 0.981 nan 8.190 nan 0.000 0.462 117 G N 1.724 110.559 108.800 0.057 0.000 2.136 117 G HA2 -0.291 3.757 3.960 0.147 0.000 0.242 117 G HA3 -0.291 3.757 3.960 0.147 0.000 0.242 117 G C 0.540 175.438 174.900 -0.005 0.000 0.989 117 G CA 0.573 45.696 45.100 0.038 0.000 0.682 117 G HN 0.667 nan 8.290 nan 0.000 0.522 118 N N 0.144 118.793 118.700 -0.085 0.000 2.299 118 N HA 0.532 5.360 4.740 0.147 0.000 0.187 118 N C 0.585 176.139 175.510 0.074 0.000 1.099 118 N CA 1.075 54.053 53.050 -0.120 0.000 0.867 118 N CB 0.362 38.511 38.487 -0.563 0.000 0.974 118 N HN 1.513 nan 8.380 nan 0.000 0.477 119 A N -0.432 122.387 122.820 -0.001 0.000 2.574 119 A HA 0.764 5.172 4.320 0.147 0.000 0.297 119 A C -1.258 176.306 177.584 -0.033 0.000 1.062 119 A CA -0.568 51.444 52.037 -0.041 0.000 0.686 119 A CB 1.079 19.873 19.000 -0.342 0.000 1.285 119 A HN 0.291 nan 8.150 nan 0.000 0.403 120 A N 0.934 123.746 122.820 -0.013 0.000 2.457 120 A HA 0.568 4.976 4.320 0.147 0.000 0.298 120 A C 0.940 178.506 177.584 -0.031 0.000 1.288 120 A CA 0.492 52.522 52.037 -0.012 0.000 0.956 120 A CB -0.502 18.492 19.000 -0.010 0.000 1.135 120 A HN 2.074 nan 8.150 nan 0.000 0.535 121 A N 2.766 125.576 122.820 -0.017 0.000 2.070 121 A HA 0.324 4.732 4.320 0.147 0.000 0.202 121 A C 1.159 178.745 177.584 0.003 0.000 1.277 121 A CA 0.331 52.368 52.037 -0.000 0.000 0.872 121 A CB -0.156 18.879 19.000 0.059 0.000 0.933 121 A HN 0.613 nan 8.150 nan 0.000 0.475 122 K N 0.844 121.243 120.400 -0.002 0.000 2.414 122 K HA 0.196 4.604 4.320 0.147 0.000 0.272 122 K C -0.414 176.154 176.600 -0.054 0.000 0.993 122 K CA 0.813 57.088 56.287 -0.021 0.000 0.964 122 K CB 0.114 32.606 32.500 -0.013 0.000 0.925 122 K HN 0.223 nan 8.250 nan 0.000 0.487 123 D N 0.690 121.038 120.400 -0.086 0.000 3.041 123 D HA -0.177 4.551 4.640 0.147 0.000 0.220 123 D C -0.907 175.265 176.300 -0.214 0.000 1.157 123 D CA 0.915 54.828 54.000 -0.144 0.000 0.876 123 D CB -0.289 40.447 40.800 -0.105 0.000 1.107 123 D HN 0.416 nan 8.370 nan 0.000 0.422 124 R N -0.338 120.047 120.500 -0.191 0.000 2.778 124 R HA 0.490 4.918 4.340 0.147 0.000 0.277 124 R C -0.247 175.886 176.300 -0.278 0.000 0.977 124 R CA -0.642 55.331 56.100 -0.212 0.000 0.950 124 R CB 0.557 30.826 30.300 -0.052 0.000 1.165 124 R HN -0.019 nan 8.270 nan 0.000 0.474 125 Y N 0.885 121.073 120.300 -0.186 0.000 2.309 125 Y HA 0.365 5.002 4.550 0.145 0.000 0.327 125 Y C 0.852 176.679 175.900 -0.122 0.000 1.172 125 Y CA -0.104 57.766 58.100 -0.383 0.000 1.280 125 Y CB 0.677 38.592 38.460 -0.909 0.000 1.234 125 Y HN 0.387 nan 8.280 nan 0.000 0.512 126 I N 2.837 123.478 120.570 0.118 0.000 2.509 126 I HA 0.630 4.888 4.170 0.147 0.000 0.293 126 I C -1.527 174.736 176.117 0.243 0.000 1.020 126 I CA -0.803 60.625 61.300 0.213 0.000 1.088 126 I CB 1.192 39.299 38.000 0.178 0.000 1.267 126 I HN 0.321 nan 8.210 nan 0.000 0.430 127 V N 7.032 127.124 119.914 0.297 0.000 2.709 127 V HA 0.469 4.677 4.120 0.147 0.000 0.308 127 V C -0.777 175.546 176.094 0.382 0.000 1.062 127 V CA -0.593 61.850 62.300 0.238 0.000 0.901 127 V CB 1.727 33.703 31.823 0.255 0.000 1.003 127 V HN 0.410 nan 8.190 nan 0.000 0.425 128 F N 1.997 122.091 119.950 0.241 0.000 2.399 128 F HA 0.877 5.488 4.527 0.141 0.000 0.328 128 F C 0.876 176.741 175.800 0.108 0.000 1.084 128 F CA -1.232 56.848 58.000 0.133 0.000 1.053 128 F CB 1.737 40.885 39.000 0.245 0.000 1.209 128 F HN 0.601 nan 8.300 nan 0.000 0.502 129 G N 0.064 108.967 108.800 0.172 0.000 2.642 129 G HA2 0.502 4.550 3.960 0.147 0.000 0.293 129 G HA3 0.502 4.550 3.960 0.147 0.000 0.293 129 G C -1.662 173.293 174.900 0.092 0.000 1.341 129 G CA -0.774 44.417 45.100 0.152 0.000 0.916 129 G HN 0.380 nan 8.290 nan 0.000 0.474 130 V N 1.970 121.969 119.914 0.141 0.000 2.157 130 V HA 0.476 4.684 4.120 0.147 0.000 0.241 130 V C 1.242 177.402 176.094 0.110 0.000 1.349 130 V CA 0.945 63.328 62.300 0.138 0.000 1.319 130 V CB -0.900 31.002 31.823 0.131 0.000 1.421 130 V HN 1.729 nan 8.190 nan 0.000 0.501 131 G N 2.945 111.792 108.800 0.078 0.000 2.755 131 G HA2 -0.143 3.905 3.960 0.147 0.000 0.686 131 G HA3 -0.143 3.905 3.960 0.147 0.000 0.686 131 G C 0.385 175.308 174.900 0.038 0.000 1.427 131 G CA -0.504 44.627 45.100 0.053 0.000 0.873 131 G HN 0.383 nan 8.290 nan 0.000 0.580 132 V N 1.218 121.136 119.914 0.007 0.000 2.568 132 V HA -0.217 3.991 4.120 0.147 0.000 0.253 132 V C 3.126 179.277 176.094 0.095 0.000 1.072 132 V CA 3.108 65.420 62.300 0.020 0.000 1.084 132 V CB -1.034 30.770 31.823 -0.032 0.000 0.676 132 V HN 1.000 nan 8.190 nan 0.000 0.469 133 T N -0.696 113.931 114.554 0.121 0.000 2.653 133 T HA -0.361 4.077 4.350 0.147 0.000 0.268 133 T C 1.889 176.691 174.700 0.170 0.000 1.035 133 T CA 2.222 64.417 62.100 0.159 0.000 1.154 133 T CB -0.254 68.698 68.868 0.139 0.000 0.862 133 T HN 0.582 nan 8.240 nan 0.000 0.441 134 Q N 0.074 119.973 119.800 0.165 0.000 2.119 134 Q HA -0.023 4.405 4.340 0.147 0.000 0.201 134 Q C 2.317 178.428 176.000 0.185 0.000 0.972 134 Q CA 1.028 56.961 55.803 0.217 0.000 0.847 134 Q CB -0.195 28.672 28.738 0.216 0.000 0.903 134 Q HN 0.514 nan 8.270 nan 0.000 0.433 135 L N 0.141 121.435 121.223 0.119 0.000 2.109 135 L HA -0.161 4.267 4.340 0.147 0.000 0.207 135 L C 2.337 179.189 176.870 -0.030 0.000 1.086 135 L CA 0.610 55.477 54.840 0.045 0.000 0.760 135 L CB -0.344 41.751 42.059 0.060 0.000 0.910 135 L HN 0.272 nan 8.230 nan 0.000 0.437 136 I N -0.633 119.958 120.570 0.035 0.000 2.118 136 I HA -0.405 3.853 4.170 0.147 0.000 0.241 136 I C 2.715 178.805 176.117 -0.044 0.000 1.070 136 I CA 1.715 63.030 61.300 0.025 0.000 1.327 136 I CB -0.565 37.529 38.000 0.156 0.000 1.034 136 I HN 0.369 nan 8.210 nan 0.000 0.405 137 H N 0.743 119.744 119.070 -0.116 0.000 2.353 137 H HA -0.141 4.503 4.556 0.146 0.000 0.300 137 H C 2.228 177.253 175.328 -0.503 0.000 1.090 137 H CA 1.501 57.415 56.048 -0.222 0.000 1.327 137 H CB -0.068 29.615 29.762 -0.132 0.000 1.383 137 H HN 0.376 nan 8.280 nan 0.000 0.508 138 G N 0.827 109.059 108.800 -0.946 0.000 2.432 138 G HA2 -0.198 3.850 3.960 0.147 0.000 0.219 138 G HA3 -0.198 3.850 3.960 0.147 0.000 0.219 138 G C 1.875 176.332 174.900 -0.738 0.000 1.135 138 G CA 0.615 44.757 45.100 -1.597 0.000 0.767 138 G HN 0.335 nan 8.290 nan 0.000 0.550 139 L N 0.040 121.008 121.223 -0.424 0.000 2.131 139 L HA -0.003 4.424 4.340 0.147 0.000 0.206 139 L C 2.959 179.670 176.870 -0.266 0.000 1.087 139 L CA 0.140 54.826 54.840 -0.257 0.000 0.767 139 L CB -0.279 41.689 42.059 -0.152 0.000 0.917 139 L HN 0.067 nan 8.230 nan 0.000 0.441 140 V N 0.377 120.099 119.914 -0.321 0.000 2.287 140 V HA -0.337 3.871 4.120 0.147 0.000 0.248 140 V C 2.320 178.200 176.094 -0.358 0.000 1.053 140 V CA 2.056 64.136 62.300 -0.367 0.000 1.027 140 V CB -0.359 31.175 31.823 -0.481 0.000 0.646 140 V HN 0.319 nan 8.190 nan 0.000 0.447 141 I N -0.050 120.281 120.570 -0.398 0.000 2.179 141 I HA -0.233 4.025 4.170 0.147 0.000 0.242 141 I C 2.522 178.555 176.117 -0.140 0.000 1.088 141 I CA 1.753 62.927 61.300 -0.210 0.000 1.357 141 I CB -0.452 37.385 38.000 -0.271 0.000 1.051 141 I HN 0.248 nan 8.210 nan 0.000 0.409 142 S N 0.574 116.160 115.700 -0.190 0.000 2.419 142 S HA -0.058 4.500 4.470 0.147 0.000 0.233 142 S C 1.811 176.365 174.600 -0.078 0.000 1.016 142 S CA 1.088 59.219 58.200 -0.115 0.000 0.974 142 S CB -0.170 62.958 63.200 -0.120 0.000 0.786 142 S HN 0.370 nan 8.310 nan 0.000 0.492 143 L N 0.466 121.635 121.223 -0.091 0.000 2.585 143 L HA 0.208 4.636 4.340 0.147 0.000 0.226 143 L C 0.372 177.213 176.870 -0.048 0.000 1.113 143 L CA 0.046 54.846 54.840 -0.067 0.000 0.876 143 L CB 0.191 42.200 42.059 -0.084 0.000 1.072 143 L HN 0.084 nan 8.230 nan 0.000 0.468 144 S N 0.179 115.860 115.700 -0.031 0.000 2.608 144 S HA 0.417 4.975 4.470 0.147 0.000 0.291 144 S C -2.215 172.394 174.600 0.014 0.000 1.146 144 S CA -1.040 57.170 58.200 0.016 0.000 1.043 144 S CB 1.305 64.576 63.200 0.119 0.000 1.037 144 S HN -0.027 nan 8.310 nan 0.000 0.520 145 P HA 0.072 nan 4.420 nan 0.000 0.269 145 P C -0.798 176.506 177.300 0.006 0.000 1.215 145 P CA -0.374 62.725 63.100 -0.000 0.000 0.780 145 P CB 0.254 31.948 31.700 -0.010 0.000 0.898 146 N N 2.860 121.560 118.700 -0.001 0.000 2.402 146 N HA 0.061 4.889 4.740 0.147 0.000 0.252 146 N C 0.985 176.491 175.510 -0.008 0.000 1.118 146 N CA -0.111 52.938 53.050 -0.001 0.000 0.945 146 N CB 0.081 38.566 38.487 -0.004 0.000 1.147 146 N HN 0.177 nan 8.380 nan 0.000 0.495 147 M N 1.605 121.198 119.600 -0.011 0.000 2.492 147 M HA -0.065 4.503 4.480 0.147 0.000 0.262 147 M C 1.811 178.101 176.300 -0.016 0.000 1.090 147 M CA 0.779 56.068 55.300 -0.018 0.000 1.110 147 M CB -1.426 31.157 32.600 -0.029 0.000 1.407 147 M HN 0.658 nan 8.290 nan 0.000 0.470 148 T N -1.429 113.117 114.554 -0.013 0.000 2.896 148 T HA 0.091 4.529 4.350 0.147 0.000 0.263 148 T C 1.927 176.621 174.700 -0.010 0.000 1.050 148 T CA 1.143 63.236 62.100 -0.011 0.000 1.140 148 T CB -0.231 68.631 68.868 -0.009 0.000 0.877 148 T HN 0.254 nan 8.240 nan 0.000 0.457 149 A N 2.165 124.979 122.820 -0.010 0.000 1.840 149 A HA 0.167 4.575 4.320 0.147 0.000 0.214 149 A C 1.949 179.527 177.584 -0.010 0.000 1.198 149 A CA 1.423 53.455 52.037 -0.010 0.000 0.608 149 A CB -0.897 18.097 19.000 -0.009 0.000 0.839 149 A HN 0.711 nan 8.150 nan 0.000 0.443 150 T N -2.583 111.964 114.554 -0.012 0.000 3.253 150 T HA 0.527 4.965 4.350 0.147 0.000 0.391 150 T C -2.420 172.271 174.700 -0.015 0.000 1.527 150 T CA -1.569 60.524 62.100 -0.013 0.000 1.268 150 T CB 1.272 70.132 68.868 -0.013 0.000 1.126 150 T HN 0.128 nan 8.240 nan 0.000 0.620 151 P HA 0.121 nan 4.420 nan 0.000 0.237 151 P C 0.519 177.808 177.300 -0.019 0.000 1.178 151 P CA 0.478 63.567 63.100 -0.018 0.000 0.766 151 P CB 0.219 31.909 31.700 -0.016 0.000 0.876 152 D N -0.933 119.456 120.400 -0.017 0.000 2.369 152 D HA 0.146 4.874 4.640 0.147 0.000 0.211 152 D C 0.807 177.095 176.300 -0.020 0.000 1.077 152 D CA 0.000 53.990 54.000 -0.017 0.000 0.842 152 D CB 0.303 41.094 40.800 -0.014 0.000 0.947 152 D HN 0.057 nan 8.370 nan 0.000 0.509 153 A N 2.730 125.537 122.820 -0.021 0.000 2.483 153 A HA 0.307 4.715 4.320 0.147 0.000 0.238 153 A C -2.067 175.498 177.584 -0.032 0.000 1.070 153 A CA -0.696 51.327 52.037 -0.024 0.000 0.770 153 A CB -0.108 18.878 19.000 -0.022 0.000 1.008 153 A HN -0.067 nan 8.150 nan 0.000 0.497 154 P HA 0.175 nan 4.420 nan 0.000 0.276 154 P C -0.373 176.888 177.300 -0.065 0.000 1.230 154 P CA -0.275 62.793 63.100 -0.053 0.000 0.776 154 P CB 0.615 32.281 31.700 -0.058 0.000 0.888 155 E N 1.748 121.904 120.200 -0.073 0.000 2.383 155 E HA 0.180 4.618 4.350 0.147 0.000 0.264 155 E C -0.602 175.933 176.600 -0.108 0.000 1.050 155 E CA -0.589 55.769 56.400 -0.070 0.000 0.896 155 E CB 0.280 29.938 29.700 -0.070 0.000 0.982 155 E HN 0.223 nan 8.360 nan 0.000 0.424 156 S N 1.950 117.608 115.700 -0.069 0.000 2.576 156 S HA 0.098 4.656 4.470 0.147 0.000 0.276 156 S C -0.240 174.245 174.600 -0.191 0.000 1.339 156 S CA -0.447 57.673 58.200 -0.134 0.000 1.039 156 S CB 0.496 63.662 63.200 -0.056 0.000 0.902 156 S HN 0.366 nan 8.310 nan 0.000 0.516 157 K N 2.055 122.205 120.400 -0.416 0.000 2.367 157 K HA 0.416 4.824 4.320 0.147 0.000 0.263 157 K C -1.220 175.143 176.600 -0.394 0.000 1.000 157 K CA -0.428 55.552 56.287 -0.513 0.000 0.891 157 K CB 1.305 33.188 32.500 -1.028 0.000 1.117 157 K HN 0.284 nan 8.250 nan 0.000 0.443 158 V N 4.569 124.323 119.914 -0.267 0.000 2.432 158 V HA 0.335 4.543 4.120 0.147 0.000 0.275 158 V C 0.116 175.893 176.094 -0.528 0.000 1.043 158 V CA -0.645 61.513 62.300 -0.237 0.000 0.925 158 V CB 0.873 32.688 31.823 -0.015 0.000 0.985 158 V HN 0.555 nan 8.190 nan 0.000 0.466 159 V N 1.861 121.500 119.914 -0.458 0.000 3.160 159 V HA 1.100 5.308 4.120 0.147 0.000 0.310 159 V C -0.428 175.431 176.094 -0.391 0.000 1.181 159 V CA -0.822 61.133 62.300 -0.576 0.000 1.047 159 V CB 1.934 33.588 31.823 -0.282 0.000 1.068 159 V HN 1.230 nan 8.190 nan 0.000 0.441 160 A N 0.360 122.965 122.820 -0.357 0.000 2.574 160 A HA 0.658 5.066 4.320 0.147 0.000 0.297 160 A C -1.111 176.487 177.584 0.023 0.000 1.062 160 A CA -0.566 51.329 52.037 -0.237 0.000 0.686 160 A CB 1.400 20.120 19.000 -0.467 0.000 1.285 160 A HN 1.383 nan 8.150 nan 0.000 0.403 161 H N 2.007 121.135 119.070 0.096 0.000 2.819 161 H HA 0.527 5.171 4.556 0.146 0.000 0.303 161 H C 0.262 175.823 175.328 0.389 0.000 1.058 161 H CA 0.755 56.916 56.048 0.189 0.000 1.471 161 H CB 1.018 30.834 29.762 0.091 0.000 1.480 161 H HN 0.859 nan 8.280 nan 0.000 0.517 162 A N 7.826 130.647 122.820 0.001 0.000 2.354 162 A HA 0.353 4.761 4.320 0.147 0.000 0.269 162 A C -2.199 175.352 177.584 -0.055 0.000 1.109 162 A CA -1.444 50.660 52.037 0.111 0.000 0.800 162 A CB 0.162 19.199 19.000 0.062 0.000 1.045 162 A HN 0.633 nan 8.150 nan 0.000 0.489 163 P HA 0.505 nan 4.420 nan 0.000 0.279 163 P C -1.075 176.243 177.300 0.030 0.000 1.239 163 P CA 0.160 63.189 63.100 -0.118 0.000 0.789 163 P CB 0.631 32.156 31.700 -0.291 0.000 0.933 164 F N 0.002 120.049 119.950 0.162 0.000 2.664 164 F HA 0.469 5.084 4.527 0.146 0.000 0.317 164 F C -0.807 175.091 175.800 0.164 0.000 1.108 164 F CA -2.051 56.075 58.000 0.210 0.000 0.957 164 F CB 0.226 39.434 39.000 0.347 0.000 1.365 164 F HN 0.131 nan 8.300 nan 0.000 0.475 165 Y N 4.130 124.508 120.300 0.131 0.000 2.815 165 Y HA 0.229 4.866 4.550 0.146 0.000 0.346 165 Y C -1.874 173.849 175.900 -0.295 0.000 1.267 165 Y CA -2.424 55.490 58.100 -0.309 0.000 1.604 165 Y CB 0.292 38.276 38.460 -0.793 0.000 1.218 165 Y HN 0.402 nan 8.280 nan 0.000 0.527 166 P HA -0.205 nan 4.420 nan 0.000 0.219 166 P C 1.724 178.705 177.300 -0.532 0.000 1.146 166 P CA 1.474 64.265 63.100 -0.515 0.000 0.808 166 P CB 0.248 31.553 31.700 -0.659 0.000 0.779 167 V N -1.355 117.983 119.914 -0.961 0.000 2.469 167 V HA -0.251 3.957 4.120 0.147 0.000 0.251 167 V C 2.045 177.854 176.094 -0.474 0.000 1.064 167 V CA 1.640 63.437 62.300 -0.838 0.000 1.066 167 V CB -1.360 29.710 31.823 -1.254 0.000 0.667 167 V HN 0.005 nan 8.190 nan 0.000 0.461 168 F N 0.574 120.283 119.950 -0.402 0.000 2.095 168 F HA -0.175 4.440 4.527 0.146 0.000 0.298 168 F C 2.560 178.009 175.800 -0.585 0.000 1.104 168 F CA 1.973 59.807 58.000 -0.277 0.000 1.232 168 F CB -0.919 37.990 39.000 -0.151 0.000 0.987 168 F HN 0.096 nan 8.300 nan 0.000 0.475 169 R N 0.615 120.728 120.500 -0.645 0.000 2.062 169 R HA -0.125 4.303 4.340 0.147 0.000 0.229 169 R C 2.061 177.932 176.300 -0.714 0.000 1.128 169 R CA 1.644 56.930 56.100 -1.357 0.000 0.960 169 R CB -0.284 29.444 30.300 -0.953 0.000 0.855 169 R HN 0.290 nan 8.270 nan 0.000 0.432 170 E N 0.263 120.198 120.200 -0.442 0.000 2.077 170 E HA -0.257 4.181 4.350 0.147 0.000 0.193 170 E C 2.097 178.557 176.600 -0.233 0.000 0.989 170 E CA 1.366 57.580 56.400 -0.310 0.000 0.800 170 E CB -0.047 29.472 29.700 -0.301 0.000 0.746 170 E HN 0.446 nan 8.360 nan 0.000 0.452 171 Q N 0.271 119.950 119.800 -0.202 0.000 2.079 171 Q HA -0.131 4.297 4.340 0.147 0.000 0.200 171 Q C 1.961 177.999 176.000 0.064 0.000 0.974 171 Q CA 1.689 57.450 55.803 -0.070 0.000 0.840 171 Q CB 0.117 28.871 28.738 0.025 0.000 0.898 171 Q HN 0.194 nan 8.270 nan 0.000 0.430 172 T N 0.999 115.573 114.554 0.033 0.000 2.788 172 T HA -0.111 4.327 4.350 0.147 0.000 0.268 172 T C 1.590 176.422 174.700 0.220 0.000 1.044 172 T CA 1.404 63.615 62.100 0.184 0.000 1.139 172 T CB -0.050 68.957 68.868 0.231 0.000 0.867 172 T HN 0.285 nan 8.240 nan 0.000 0.454 173 K N -0.073 120.348 120.400 0.035 0.000 2.103 173 K HA -0.043 4.365 4.320 0.147 0.000 0.204 173 K C 2.112 178.729 176.600 0.029 0.000 1.052 173 K CA 0.965 57.280 56.287 0.047 0.000 0.945 173 K CB -0.239 32.230 32.500 -0.053 0.000 0.722 173 K HN 0.383 nan 8.250 nan 0.000 0.443 174 Y N 0.690 120.884 120.300 -0.176 0.000 2.163 174 Y HA -0.122 4.515 4.550 0.146 0.000 0.288 174 Y C 0.410 176.130 175.900 -0.300 0.000 1.136 174 Y CA 1.126 59.038 58.100 -0.313 0.000 1.147 174 Y CB 0.037 38.172 38.460 -0.541 0.000 0.987 174 Y HN -0.172 nan 8.280 nan 0.000 0.509 175 F N 3.093 123.042 119.950 -0.002 0.000 2.605 175 F HA 0.154 4.769 4.527 0.147 0.000 0.352 175 F C -0.060 175.776 175.800 0.060 0.000 1.236 175 F CA -1.304 56.669 58.000 -0.044 0.000 1.267 175 F CB -0.572 38.356 39.000 -0.121 0.000 1.632 175 F HN 0.116 nan 8.300 nan 0.000 0.639 176 D N 1.922 122.353 120.400 0.052 0.000 2.508 176 D HA 0.050 4.778 4.640 0.147 0.000 0.224 176 D C 0.013 176.268 176.300 -0.076 0.000 1.171 176 D CA -0.215 53.773 54.000 -0.019 0.000 1.006 176 D CB 0.471 41.239 40.800 -0.054 0.000 1.073 176 D HN 0.356 nan 8.370 nan 0.000 0.513 177 K N 1.566 121.850 120.400 -0.193 0.000 2.166 177 K HA 0.302 4.710 4.320 0.147 0.000 0.245 177 K C -0.042 176.317 176.600 -0.402 0.000 0.967 177 K CA -0.897 55.259 56.287 -0.220 0.000 0.863 177 K CB 1.594 34.067 32.500 -0.045 0.000 1.107 177 K HN 0.019 nan 8.250 nan 0.000 0.436 178 K N 0.319 120.589 120.400 -0.217 0.000 2.382 178 K HA 0.153 4.561 4.320 0.147 0.000 0.275 178 K C 0.597 177.078 176.600 -0.197 0.000 1.009 178 K CA 1.110 57.284 56.287 -0.188 0.000 0.970 178 K CB 0.825 33.269 32.500 -0.094 0.000 0.934 178 K HN 0.891 nan 8.250 nan 0.000 0.479 179 G N 1.380 110.084 108.800 -0.160 0.000 2.253 179 G HA2 -0.217 3.831 3.960 0.147 0.000 0.209 179 G HA3 -0.217 3.831 3.960 0.147 0.000 0.209 179 G C -0.745 174.173 174.900 0.031 0.000 0.997 179 G CA 0.254 45.327 45.100 -0.046 0.000 0.640 179 G HN 0.660 nan 8.290 nan 0.000 0.496 180 Y N -1.913 118.375 120.300 -0.021 0.000 2.655 180 Y HA 0.849 5.487 4.550 0.146 0.000 0.336 180 Y C -0.912 174.984 175.900 -0.007 0.000 1.154 180 Y CA -1.313 56.767 58.100 -0.034 0.000 1.055 180 Y CB 1.455 39.904 38.460 -0.018 0.000 1.295 180 Y HN 0.800 nan 8.280 nan 0.000 0.465 181 V N 1.629 121.670 119.914 0.211 0.000 3.012 181 V HA 0.345 4.553 4.120 0.147 0.000 0.307 181 V C -1.596 174.628 176.094 0.216 0.000 1.166 181 V CA -0.955 61.453 62.300 0.179 0.000 0.974 181 V CB 2.210 34.055 31.823 0.037 0.000 1.040 181 V HN 1.019 nan 8.190 nan 0.000 0.428 182 W N 6.209 127.574 121.300 0.109 0.000 2.303 182 W HA 0.510 5.258 4.660 0.146 0.000 0.318 182 W C 0.098 176.640 176.519 0.039 0.000 1.362 182 W CA 0.247 57.628 57.345 0.060 0.000 1.234 182 W CB 1.585 31.090 29.460 0.075 0.000 1.248 182 W HN 0.778 nan 8.180 nan 0.000 0.546 183 A N 5.398 127.710 122.820 -0.847 0.000 2.545 183 A HA 0.489 4.897 4.320 0.147 0.000 0.263 183 A C 0.745 177.992 177.584 -0.561 0.000 1.202 183 A CA 0.640 52.349 52.037 -0.546 0.000 0.959 183 A CB -0.344 18.415 19.000 -0.402 0.000 1.124 183 A HN 1.311 nan 8.150 nan 0.000 0.543 184 G N 0.706 108.730 108.800 -1.293 0.000 2.488 184 G HA2 -0.219 3.829 3.960 0.147 0.000 0.237 184 G HA3 -0.219 3.829 3.960 0.147 0.000 0.237 184 G C -0.205 174.585 174.900 -0.185 0.000 1.209 184 G CA -0.106 44.745 45.100 -0.415 0.000 0.929 184 G HN 0.839 nan 8.290 nan 0.000 0.578 185 N N 1.948 120.715 118.700 0.113 0.000 2.452 185 N HA 0.493 5.321 4.740 0.147 0.000 0.266 185 N C 1.498 177.072 175.510 0.106 0.000 1.175 185 N CA 1.122 54.255 53.050 0.138 0.000 0.945 185 N CB 1.092 39.642 38.487 0.106 0.000 1.063 185 N HN 1.319 nan 8.380 nan 0.000 0.472 186 A N 4.178 127.051 122.820 0.087 0.000 2.024 186 A HA -0.101 4.307 4.320 0.147 0.000 0.220 186 A C 2.052 179.709 177.584 0.122 0.000 1.164 186 A CA 1.762 53.883 52.037 0.141 0.000 0.643 186 A CB -0.802 18.245 19.000 0.078 0.000 0.806 186 A HN 0.788 nan 8.150 nan 0.000 0.451 187 A N 0.497 123.354 122.820 0.062 0.000 2.024 187 A HA -0.192 4.216 4.320 0.147 0.000 0.220 187 A C 1.682 179.224 177.584 -0.071 0.000 1.164 187 A CA 1.680 53.742 52.037 0.043 0.000 0.643 187 A CB -0.536 18.442 19.000 -0.037 0.000 0.806 187 A HN 0.562 nan 8.150 nan 0.000 0.451 188 N N -1.485 117.093 118.700 -0.203 0.000 2.515 188 N HA -0.025 4.803 4.740 0.147 0.000 0.185 188 N C -0.046 175.079 175.510 -0.642 0.000 1.109 188 N CA 0.836 53.616 53.050 -0.450 0.000 0.903 188 N CB -0.192 37.917 38.487 -0.630 0.000 0.969 188 N HN 0.683 nan 8.380 nan 0.000 0.450 189 Y N -0.730 119.486 120.300 -0.140 0.000 2.612 189 Y HA 0.160 4.798 4.550 0.147 0.000 0.250 189 Y C 1.805 177.551 175.900 -0.257 0.000 1.175 189 Y CA -0.529 57.410 58.100 -0.267 0.000 1.205 189 Y CB -0.166 37.982 38.460 -0.520 0.000 1.201 189 Y HN -0.156 nan 8.280 nan 0.000 0.532 190 V N -1.644 118.237 119.914 -0.056 0.000 2.469 190 V HA -0.221 3.987 4.120 0.147 0.000 0.251 190 V C 1.032 177.092 176.094 -0.057 0.000 1.064 190 V CA 2.020 64.291 62.300 -0.048 0.000 1.066 190 V CB -0.186 31.625 31.823 -0.020 0.000 0.667 190 V HN 0.358 nan 8.190 nan 0.000 0.461 191 N N 1.293 119.959 118.700 -0.056 0.000 2.279 191 N HA 0.225 5.053 4.740 0.147 0.000 0.226 191 N C 0.307 175.794 175.510 -0.038 0.000 1.126 191 N CA 0.526 53.551 53.050 -0.042 0.000 0.846 191 N CB 0.696 39.164 38.487 -0.032 0.000 1.050 191 N HN 0.680 nan 8.380 nan 0.000 0.502 192 V N -0.413 119.465 119.914 -0.061 0.000 2.843 192 V HA 0.132 4.340 4.120 0.147 0.000 0.305 192 V C 1.456 177.540 176.094 -0.017 0.000 1.065 192 V CA -0.253 62.024 62.300 -0.039 0.000 1.116 192 V CB 1.049 32.803 31.823 -0.115 0.000 0.968 192 V HN 0.220 nan 8.190 nan 0.000 0.487 193 S N 1.712 117.423 115.700 0.017 0.000 2.527 193 S HA -0.025 4.533 4.470 0.147 0.000 0.222 193 S C 0.812 175.432 174.600 0.034 0.000 0.985 193 S CA 0.366 58.578 58.200 0.020 0.000 0.921 193 S CB -0.665 62.548 63.200 0.023 0.000 0.772 193 S HN 1.085 nan 8.310 nan 0.000 0.529 194 N N 0.847 119.586 118.700 0.065 0.000 2.735 194 N HA 0.263 5.090 4.740 0.147 0.000 0.312 194 N C -2.344 173.257 175.510 0.152 0.000 1.843 194 N CA -1.782 51.324 53.050 0.094 0.000 0.945 194 N CB 0.702 39.254 38.487 0.109 0.000 1.299 194 N HN 0.192 nan 8.380 nan 0.000 0.489 195 P HA -0.162 nan 4.420 nan 0.000 0.222 195 P C 1.102 178.495 177.300 0.154 0.000 1.147 195 P CA 1.145 64.296 63.100 0.084 0.000 0.790 195 P CB 0.341 32.039 31.700 -0.004 0.000 0.780 196 E N 0.977 121.233 120.200 0.093 0.000 2.333 196 E HA -0.207 4.231 4.350 0.147 0.000 0.198 196 E C 1.381 178.001 176.600 0.033 0.000 1.007 196 E CA 1.058 57.490 56.400 0.053 0.000 0.845 196 E CB -0.822 28.894 29.700 0.026 0.000 0.766 196 E HN 0.405 nan 8.360 nan 0.000 0.507 197 Q N -0.487 119.342 119.800 0.049 0.000 2.360 197 Q HA 0.105 4.533 4.340 0.147 0.000 0.202 197 Q C -0.513 175.294 176.000 -0.321 0.000 0.915 197 Q CA -0.006 55.723 55.803 -0.123 0.000 0.943 197 Q CB 0.242 28.870 28.738 -0.183 0.000 1.064 197 Q HN 0.255 nan 8.270 nan 0.000 0.511 198 Y N 0.092 120.314 120.300 -0.129 0.000 2.342 198 Y HA 0.365 5.003 4.550 0.147 0.000 0.334 198 Y C -0.045 175.764 175.900 -0.152 0.000 1.067 198 Y CA -0.855 57.136 58.100 -0.181 0.000 1.128 198 Y CB 1.025 39.360 38.460 -0.209 0.000 1.200 198 Y HN -0.074 nan 8.280 nan 0.000 0.464 199 I N 3.253 123.769 120.570 -0.090 0.000 2.330 199 I HA 0.223 4.481 4.170 0.147 0.000 0.286 199 I C -0.327 175.706 176.117 -0.139 0.000 1.025 199 I CA -0.447 60.786 61.300 -0.111 0.000 1.197 199 I CB 1.070 38.982 38.000 -0.147 0.000 1.358 199 I HN 0.583 nan 8.210 nan 0.000 0.467 200 E N 7.293 127.413 120.200 -0.133 0.000 2.134 200 E HA 0.336 4.774 4.350 0.147 0.000 0.278 200 E C -0.746 175.688 176.600 -0.277 0.000 0.959 200 E CA -0.908 55.383 56.400 -0.182 0.000 0.783 200 E CB 0.896 30.513 29.700 -0.138 0.000 1.095 200 E HN 0.390 nan 8.360 nan 0.000 0.399 201 M N 4.196 123.574 119.600 -0.370 0.000 2.143 201 M HA 0.200 4.768 4.480 0.147 0.000 0.348 201 M C -0.779 175.276 176.300 -0.409 0.000 1.375 201 M CA -0.500 54.480 55.300 -0.532 0.000 1.124 201 M CB 0.608 32.572 32.600 -1.060 0.000 1.669 201 M HN 0.223 nan 8.290 nan 0.000 0.469 202 V N 4.042 123.689 119.914 -0.446 0.000 2.370 202 V HA 0.433 4.641 4.120 0.147 0.000 0.283 202 V C 0.231 176.167 176.094 -0.263 0.000 1.023 202 V CA -0.533 61.501 62.300 -0.443 0.000 0.857 202 V CB 1.656 32.897 31.823 -0.970 0.000 0.985 202 V HN 0.830 nan 8.190 nan 0.000 0.443 203 T N 3.432 117.954 114.554 -0.053 0.000 2.770 203 T HA 0.533 4.971 4.350 0.147 0.000 0.283 203 T C -0.190 174.505 174.700 -0.009 0.000 0.988 203 T CA -0.427 61.703 62.100 0.051 0.000 0.957 203 T CB 1.290 70.288 68.868 0.217 0.000 0.930 203 T HN 0.624 nan 8.240 nan 0.000 0.443 204 S N 4.109 119.794 115.700 -0.026 0.000 2.750 204 S HA 0.500 5.058 4.470 0.147 0.000 0.276 204 S C -2.919 171.661 174.600 -0.032 0.000 1.165 204 S CA -1.337 56.825 58.200 -0.062 0.000 1.047 204 S CB 0.864 63.980 63.200 -0.140 0.000 1.056 204 S HN 0.260 nan 8.310 nan 0.000 0.481 205 P HA 0.119 nan 4.420 nan 0.000 0.267 205 P C -0.439 176.860 177.300 -0.002 0.000 1.200 205 P CA -0.119 63.002 63.100 0.035 0.000 0.772 205 P CB 0.310 32.041 31.700 0.052 0.000 0.855 206 N N 2.234 120.901 118.700 -0.054 0.000 2.508 206 N HA 0.021 4.849 4.740 0.147 0.000 0.264 206 N C -0.181 175.217 175.510 -0.186 0.000 1.216 206 N CA 0.091 53.101 53.050 -0.065 0.000 0.943 206 N CB -0.024 38.425 38.487 -0.063 0.000 1.113 206 N HN 0.234 nan 8.380 nan 0.000 0.447 207 N N 3.015 121.631 118.700 -0.141 0.000 2.426 207 N HA 0.333 5.161 4.740 0.147 0.000 0.257 207 N C -2.173 173.172 175.510 -0.274 0.000 1.002 207 N CA -2.057 50.844 53.050 -0.248 0.000 0.942 207 N CB 1.430 39.843 38.487 -0.124 0.000 1.112 207 N HN 0.432 nan 8.380 nan 0.000 0.499 208 P HA 0.057 nan 4.420 nan 0.000 0.236 208 P C 0.534 177.516 177.300 -0.529 0.000 1.174 208 P CA 0.501 63.095 63.100 -0.844 0.000 0.840 208 P CB 0.549 31.271 31.700 -1.631 0.000 0.947 209 E N 0.692 120.584 120.200 -0.513 0.000 2.447 209 E HA 0.080 4.518 4.350 0.147 0.000 0.195 209 E C 1.244 177.761 176.600 -0.139 0.000 1.028 209 E CA 1.099 57.350 56.400 -0.248 0.000 0.876 209 E CB -0.960 28.625 29.700 -0.191 0.000 0.885 209 E HN 0.216 nan 8.360 nan 0.000 0.500 210 G N 1.290 109.986 108.800 -0.174 0.000 2.157 210 G HA2 -0.236 3.812 3.960 0.147 0.000 0.239 210 G HA3 -0.236 3.812 3.960 0.147 0.000 0.239 210 G C 0.047 174.908 174.900 -0.065 0.000 0.982 210 G CA 0.274 45.288 45.100 -0.144 0.000 0.650 210 G HN 0.242 nan 8.290 nan 0.000 0.527 211 L N 0.874 122.069 121.223 -0.047 0.000 2.395 211 L HA 0.524 4.952 4.340 0.147 0.000 0.269 211 L C 1.374 178.243 176.870 -0.002 0.000 1.133 211 L CA -0.889 53.949 54.840 -0.002 0.000 0.812 211 L CB 0.797 42.862 42.059 0.009 0.000 1.125 211 L HN 0.048 nan 8.230 nan 0.000 0.452 212 L N 3.075 124.314 121.223 0.027 0.000 2.439 212 L HA 0.378 4.806 4.340 0.147 0.000 0.269 212 L C 0.126 176.994 176.870 -0.004 0.000 1.179 212 L CA -0.106 54.741 54.840 0.011 0.000 0.828 212 L CB 0.360 42.456 42.059 0.062 0.000 1.106 212 L HN 0.646 nan 8.230 nan 0.000 0.467 213 R N 1.099 121.552 120.500 -0.078 0.000 2.774 213 R HA 0.568 4.996 4.340 0.147 0.000 0.272 213 R C -1.248 174.917 176.300 -0.224 0.000 1.000 213 R CA -1.018 55.025 56.100 -0.095 0.000 0.906 213 R CB 2.420 32.656 30.300 -0.107 0.000 1.227 213 R HN 0.577 nan 8.270 nan 0.000 0.468 214 H N -0.260 118.825 119.070 0.026 0.000 2.834 214 H HA 0.409 5.053 4.556 0.147 0.000 0.369 214 H C -0.444 174.863 175.328 -0.036 0.000 1.174 214 H CA -0.820 55.288 56.048 0.099 0.000 1.165 214 H CB 2.148 31.956 29.762 0.078 0.000 1.820 214 H HN 0.752 nan 8.280 nan 0.000 0.558 215 A N 1.109 123.987 122.820 0.097 0.000 2.565 215 A HA 0.093 4.501 4.320 0.147 0.000 0.237 215 A C 1.450 179.038 177.584 0.006 0.000 1.053 215 A CA 0.360 52.381 52.037 -0.027 0.000 0.755 215 A CB -0.187 18.816 19.000 0.006 0.000 0.980 215 A HN 0.565 nan 8.150 nan 0.000 0.506 216 V N 1.519 121.420 119.914 -0.022 0.000 3.354 216 V HA 0.256 4.463 4.120 0.147 0.000 0.258 216 V C 0.708 176.794 176.094 -0.013 0.000 1.159 216 V CA 0.626 62.921 62.300 -0.008 0.000 1.125 216 V CB -0.723 31.110 31.823 0.016 0.000 0.774 216 V HN 0.568 nan 8.190 nan 0.000 0.464 217 I N 2.677 123.229 120.570 -0.029 0.000 2.287 217 I HA 0.301 4.559 4.170 0.147 0.000 0.290 217 I C 0.352 176.448 176.117 -0.035 0.000 1.069 217 I CA -0.257 61.009 61.300 -0.057 0.000 1.237 217 I CB 0.958 38.893 38.000 -0.109 0.000 1.418 217 I HN 0.152 nan 8.210 nan 0.000 0.481 218 K N 5.711 126.093 120.400 -0.030 0.000 2.379 218 K HA 0.269 4.677 4.320 0.147 0.000 0.284 218 K C 1.015 177.606 176.600 -0.014 0.000 1.044 218 K CA 0.767 57.044 56.287 -0.017 0.000 0.974 218 K CB 0.514 33.002 32.500 -0.020 0.000 0.962 218 K HN 0.886 nan 8.250 nan 0.000 0.474 219 G N 2.852 111.651 108.800 -0.002 0.000 2.175 219 G HA2 -0.289 3.759 3.960 0.147 0.000 0.244 219 G HA3 -0.289 3.759 3.960 0.147 0.000 0.244 219 G C 0.375 175.284 174.900 0.015 0.000 0.982 219 G CA 0.053 45.156 45.100 0.004 0.000 0.641 219 G HN 0.937 nan 8.290 nan 0.000 0.527 220 C N -0.140 119.169 119.300 0.015 0.000 2.553 220 C HA 0.807 5.355 4.460 0.147 0.000 0.345 220 C C 0.689 175.691 174.990 0.020 0.000 1.369 220 C CA -1.407 57.628 59.018 0.029 0.000 2.447 220 C CB 1.089 28.842 27.740 0.022 0.000 2.358 220 C HN 0.339 nan 8.230 nan 0.000 0.676 221 K N 2.660 123.066 120.400 0.010 0.000 2.273 221 K HA 0.299 4.707 4.320 0.147 0.000 0.287 221 K C 0.287 176.873 176.600 -0.024 0.000 1.089 221 K CA 0.507 56.791 56.287 -0.005 0.000 0.909 221 K CB 0.752 33.238 32.500 -0.023 0.000 1.123 221 K HN 0.957 nan 8.250 nan 0.000 0.473 222 S N 2.697 118.400 115.700 0.005 0.000 2.565 222 S HA 0.640 5.198 4.470 0.147 0.000 0.290 222 S C 0.255 174.848 174.600 -0.011 0.000 1.150 222 S CA -0.914 57.271 58.200 -0.026 0.000 1.058 222 S CB 1.177 64.410 63.200 0.055 0.000 1.032 222 S HN 0.437 nan 8.310 nan 0.000 0.510 223 I N 2.377 122.877 120.570 -0.117 0.000 2.382 223 I HA 0.280 4.538 4.170 0.147 0.000 0.286 223 I C -1.347 174.678 176.117 -0.153 0.000 1.002 223 I CA -0.693 60.557 61.300 -0.083 0.000 1.135 223 I CB 1.145 39.057 38.000 -0.145 0.000 1.288 223 I HN 0.648 nan 8.210 nan 0.000 0.448 224 Y N 4.208 124.429 120.300 -0.133 0.000 2.404 224 Y HA 0.179 4.816 4.550 0.146 0.000 0.344 224 Y C 0.378 176.158 175.900 -0.201 0.000 0.970 224 Y CA -0.546 57.457 58.100 -0.162 0.000 1.180 224 Y CB 0.537 38.892 38.460 -0.176 0.000 1.138 224 Y HN 0.417 nan 8.280 nan 0.000 0.510 225 D N 4.940 125.287 120.400 -0.088 0.000 2.411 225 D HA 0.122 4.850 4.640 0.147 0.000 0.225 225 D C 0.010 176.216 176.300 -0.157 0.000 1.156 225 D CA -0.096 53.849 54.000 -0.091 0.000 0.874 225 D CB 0.696 41.559 40.800 0.104 0.000 1.034 225 D HN 0.423 nan 8.370 nan 0.000 0.502 226 M N 4.096 123.461 119.600 -0.393 0.000 2.655 226 M HA 0.013 4.581 4.480 0.147 0.000 0.311 226 M C 1.702 177.770 176.300 -0.386 0.000 1.229 226 M CA -0.129 54.884 55.300 -0.479 0.000 0.972 226 M CB -0.116 31.911 32.600 -0.955 0.000 1.366 226 M HN 0.306 nan 8.290 nan 0.000 0.500 227 V N -1.802 117.949 119.914 -0.271 0.000 2.594 227 V HA -0.197 4.011 4.120 0.147 0.000 0.253 227 V C 1.341 177.363 176.094 -0.119 0.000 1.069 227 V CA 1.630 63.808 62.300 -0.203 0.000 1.082 227 V CB -1.327 30.270 31.823 -0.377 0.000 0.680 227 V HN 0.440 nan 8.190 nan 0.000 0.469 228 Y N -1.541 118.786 120.300 0.045 0.000 2.468 228 Y HA 0.365 5.003 4.550 0.148 0.000 0.268 228 Y C 1.061 177.121 175.900 0.267 0.000 1.177 228 Y CA -0.658 57.462 58.100 0.033 0.000 1.265 228 Y CB -0.213 38.091 38.460 -0.260 0.000 1.103 228 Y HN 0.302 nan 8.280 nan 0.000 0.522 229 Y N 0.699 121.020 120.300 0.035 0.000 2.667 229 Y HA 0.256 4.894 4.550 0.146 0.000 0.340 229 Y C -1.252 174.360 175.900 -0.480 0.000 1.303 229 Y CA -1.446 56.566 58.100 -0.146 0.000 1.769 229 Y CB -0.828 37.525 38.460 -0.179 0.000 1.804 229 Y HN 0.068 nan 8.280 nan 0.000 0.451 230 W N 3.861 125.144 121.300 -0.028 0.000 3.083 230 W HA 0.352 5.099 4.660 0.147 0.000 0.333 230 W C -1.824 174.606 176.519 -0.149 0.000 1.217 230 W CA -2.150 55.074 57.345 -0.202 0.000 1.170 230 W CB 0.990 30.313 29.460 -0.229 0.000 1.437 230 W HN 0.052 nan 8.180 nan 0.000 0.557 231 P HA -0.228 nan 4.420 nan 0.000 0.221 231 P C 1.095 178.584 177.300 0.315 0.000 1.145 231 P CA 1.779 64.908 63.100 0.048 0.000 0.795 231 P CB 0.162 31.675 31.700 -0.313 0.000 0.775 232 H N -2.012 117.072 119.070 0.022 0.000 2.390 232 H HA -0.147 4.497 4.556 0.146 0.000 0.298 232 H C 1.224 176.425 175.328 -0.212 0.000 1.106 232 H CA 1.242 57.176 56.048 -0.189 0.000 1.297 232 H CB -1.387 27.937 29.762 -0.731 0.000 1.375 232 H HN 0.365 nan 8.280 nan 0.000 0.509 233 Y N -1.202 119.295 120.300 0.329 0.000 2.498 233 Y HA 0.347 4.985 4.550 0.146 0.000 0.259 233 Y C 0.853 176.812 175.900 0.099 0.000 1.086 233 Y CA 0.374 58.578 58.100 0.174 0.000 1.287 233 Y CB 0.907 39.480 38.460 0.188 0.000 1.146 233 Y HN 0.055 nan 8.280 nan 0.000 0.523 234 T N 1.014 115.708 114.554 0.233 0.000 2.957 234 T HA 0.313 4.751 4.350 0.147 0.000 0.336 234 T C -3.154 171.578 174.700 0.055 0.000 1.462 234 T CA -1.860 60.323 62.100 0.138 0.000 1.073 234 T CB 1.434 70.405 68.868 0.171 0.000 1.319 234 T HN -0.324 nan 8.240 nan 0.000 0.485 235 P HA 0.227 nan 4.420 nan 0.000 0.266 235 P C -0.450 176.805 177.300 -0.074 0.000 1.195 235 P CA -0.356 62.741 63.100 -0.005 0.000 0.768 235 P CB 0.277 31.995 31.700 0.030 0.000 0.838 236 I N 3.782 124.256 120.570 -0.160 0.000 2.269 236 I HA 0.154 4.412 4.170 0.147 0.000 0.293 236 I C 1.474 177.546 176.117 -0.075 0.000 1.106 236 I CA -0.008 61.137 61.300 -0.259 0.000 1.248 236 I CB 0.026 37.816 38.000 -0.350 0.000 1.444 236 I HN 0.341 nan 8.210 nan 0.000 0.497 237 K N 5.395 125.749 120.400 -0.077 0.000 2.379 237 K HA 0.101 4.509 4.320 0.147 0.000 0.194 237 K C -0.642 176.053 176.600 0.158 0.000 1.031 237 K CA 0.601 56.911 56.287 0.039 0.000 1.037 237 K CB 0.450 33.001 32.500 0.085 0.000 0.824 237 K HN 0.612 nan 8.250 nan 0.000 0.516 238 Y N -1.808 118.626 120.300 0.223 0.000 2.641 238 Y HA 0.354 4.992 4.550 0.146 0.000 0.333 238 Y C -1.149 174.866 175.900 0.191 0.000 1.174 238 Y CA -1.833 56.365 58.100 0.162 0.000 1.057 238 Y CB 0.671 39.200 38.460 0.115 0.000 1.322 238 Y HN -0.356 nan 8.280 nan 0.000 0.457 239 K N 2.203 122.796 120.400 0.323 0.000 2.310 239 K HA 0.715 5.123 4.320 0.147 0.000 0.290 239 K C -0.132 176.624 176.600 0.259 0.000 1.077 239 K CA -0.194 56.232 56.287 0.231 0.000 0.922 239 K CB 0.422 33.000 32.500 0.129 0.000 1.057 239 K HN 0.921 nan 8.250 nan 0.000 0.479 240 A N 4.072 127.059 122.820 0.278 0.000 2.520 240 A HA 0.062 4.470 4.320 0.147 0.000 0.245 240 A C -0.384 177.213 177.584 0.023 0.000 1.072 240 A CA 0.160 52.290 52.037 0.154 0.000 0.761 240 A CB 0.208 19.256 19.000 0.081 0.000 1.004 240 A HN 0.814 nan 8.150 nan 0.000 0.499 241 D N 1.961 122.319 120.400 -0.070 0.000 2.328 241 D HA 0.331 5.059 4.640 0.147 0.000 0.243 241 D C -0.687 175.512 176.300 -0.169 0.000 1.324 241 D CA -0.182 53.764 54.000 -0.089 0.000 0.966 241 D CB 0.412 41.177 40.800 -0.058 0.000 1.324 241 D HN 0.512 nan 8.370 nan 0.000 0.549 242 E N 1.581 121.667 120.200 -0.191 0.000 2.445 242 E HA 0.247 4.685 4.350 0.147 0.000 0.273 242 E C 0.290 176.833 176.600 -0.095 0.000 0.961 242 E CA -0.560 55.701 56.400 -0.233 0.000 0.807 242 E CB 1.138 30.513 29.700 -0.541 0.000 1.362 242 E HN 0.128 nan 8.360 nan 0.000 0.453 243 D N 0.155 120.530 120.400 -0.041 0.000 2.144 243 D HA 0.041 4.769 4.640 0.147 0.000 0.200 243 D C 0.379 176.701 176.300 0.038 0.000 0.978 243 D CA 1.336 55.343 54.000 0.011 0.000 0.833 243 D CB 0.410 41.228 40.800 0.030 0.000 0.961 243 D HN 0.270 nan 8.370 nan 0.000 0.470 244 I N 0.834 121.434 120.570 0.049 0.000 2.534 244 I HA 0.226 4.484 4.170 0.147 0.000 0.286 244 I C -0.992 175.161 176.117 0.059 0.000 1.094 244 I CA -0.427 60.912 61.300 0.064 0.000 1.055 244 I CB 2.296 40.331 38.000 0.058 0.000 1.225 244 I HN -0.310 nan 8.210 nan 0.000 0.435 245 L N 6.732 127.979 121.223 0.041 0.000 2.346 245 L HA 0.646 5.074 4.340 0.147 0.000 0.276 245 L C -0.860 175.969 176.870 -0.069 0.000 1.006 245 L CA -0.701 54.119 54.840 -0.034 0.000 0.817 245 L CB 2.155 44.228 42.059 0.023 0.000 1.272 245 L HN 0.405 nan 8.230 nan 0.000 0.421 246 L N 2.953 124.003 121.223 -0.289 0.000 2.346 246 L HA 0.620 5.048 4.340 0.147 0.000 0.276 246 L C -1.128 175.336 176.870 -0.677 0.000 1.006 246 L CA -0.327 54.333 54.840 -0.300 0.000 0.817 246 L CB 1.792 43.741 42.059 -0.183 0.000 1.272 246 L HN 0.373 nan 8.230 nan 0.000 0.421 247 F N 0.100 119.776 119.950 -0.457 0.000 2.613 247 F HA 0.656 5.271 4.527 0.146 0.000 0.314 247 F C 0.192 175.439 175.800 -0.922 0.000 1.075 247 F CA -0.637 56.995 58.000 -0.613 0.000 0.945 247 F CB 2.516 41.158 39.000 -0.597 0.000 1.310 247 F HN 0.237 nan 8.300 nan 0.000 0.467 248 T N 1.631 115.962 114.554 -0.372 0.000 2.900 248 T HA 0.327 4.765 4.350 0.147 0.000 0.303 248 T C 0.740 175.422 174.700 -0.030 0.000 1.142 248 T CA -0.669 61.259 62.100 -0.286 0.000 1.007 248 T CB 1.212 70.003 68.868 -0.128 0.000 1.156 248 T HN 0.525 nan 8.240 nan 0.000 0.490 249 M N 1.828 121.523 119.600 0.158 0.000 2.213 249 M HA -0.037 4.530 4.480 0.147 0.000 0.263 249 M C 2.402 178.804 176.300 0.170 0.000 1.062 249 M CA 1.330 56.793 55.300 0.271 0.000 1.105 249 M CB -1.638 31.156 32.600 0.324 0.000 1.385 249 M HN 0.632 nan 8.290 nan 0.000 0.417 250 S N 0.768 116.534 115.700 0.111 0.000 2.372 250 S HA -0.142 4.416 4.470 0.147 0.000 0.227 250 S C 1.882 176.534 174.600 0.088 0.000 1.044 250 S CA 1.336 59.584 58.200 0.080 0.000 1.050 250 S CB -0.136 63.090 63.200 0.043 0.000 0.901 250 S HN 0.390 nan 8.310 nan 0.000 0.447 251 K N -0.347 120.096 120.400 0.071 0.000 2.356 251 K HA 0.262 4.670 4.320 0.147 0.000 0.195 251 K C 1.483 178.243 176.600 0.266 0.000 1.037 251 K CA 0.169 56.538 56.287 0.136 0.000 1.014 251 K CB -0.210 32.201 32.500 -0.149 0.000 0.815 251 K HN 0.393 nan 8.250 nan 0.000 0.507 252 F N 2.044 121.944 119.950 -0.084 0.000 2.164 252 F HA -0.081 4.533 4.527 0.145 0.000 0.287 252 F C 2.088 177.837 175.800 -0.085 0.000 1.086 252 F CA 1.694 59.446 58.000 -0.413 0.000 1.249 252 F CB -0.425 38.035 39.000 -0.899 0.000 1.059 252 F HN 0.013 nan 8.300 nan 0.000 0.490 253 T N -3.070 111.374 114.554 -0.184 0.000 3.022 253 T HA 0.364 4.802 4.350 0.147 0.000 0.250 253 T C 1.624 176.334 174.700 0.016 0.000 1.060 253 T CA 0.548 62.604 62.100 -0.074 0.000 1.013 253 T CB -0.028 68.922 68.868 0.136 0.000 0.982 253 T HN 0.720 nan 8.240 nan 0.000 0.508 254 G N 1.364 110.149 108.800 -0.024 0.000 2.176 254 G HA2 -0.252 3.796 3.960 0.147 0.000 0.253 254 G HA3 -0.252 3.796 3.960 0.147 0.000 0.253 254 G C -0.014 174.759 174.900 -0.211 0.000 0.979 254 G CA 0.180 45.221 45.100 -0.098 0.000 0.641 254 G HN 0.705 nan 8.290 nan 0.000 0.530 255 H N 1.299 120.341 119.070 -0.047 0.000 2.966 255 H HA 0.477 5.122 4.556 0.149 0.000 0.217 255 H C 1.838 177.160 175.328 -0.009 0.000 1.906 255 H CA 0.556 56.557 56.048 -0.077 0.000 1.351 255 H CB 0.368 30.035 29.762 -0.158 0.000 1.722 255 H HN 0.264 nan 8.280 nan 0.000 0.562 256 S N 0.424 116.156 115.700 0.053 0.000 2.383 256 S HA -0.143 4.415 4.470 0.147 0.000 0.227 256 S C 2.533 177.172 174.600 0.065 0.000 1.026 256 S CA 1.073 59.314 58.200 0.069 0.000 0.981 256 S CB -0.120 63.118 63.200 0.063 0.000 0.818 256 S HN 0.815 nan 8.310 nan 0.000 0.472 257 G N 0.961 109.783 108.800 0.038 0.000 2.471 257 G HA2 -0.117 3.931 3.960 0.147 0.000 0.219 257 G HA3 -0.117 3.931 3.960 0.147 0.000 0.219 257 G C 1.386 176.304 174.900 0.029 0.000 1.125 257 G CA 0.843 45.953 45.100 0.018 0.000 0.775 257 G HN 0.515 nan 8.290 nan 0.000 0.548 258 S N 0.307 116.043 115.700 0.059 0.000 2.453 258 S HA 0.023 4.581 4.470 0.147 0.000 0.231 258 S C 0.914 175.586 174.600 0.119 0.000 1.005 258 S CA 0.028 58.263 58.200 0.059 0.000 0.949 258 S CB -0.003 63.221 63.200 0.041 0.000 0.774 258 S HN 0.406 nan 8.310 nan 0.000 0.510 259 R N -0.083 120.498 120.500 0.134 0.000 3.079 259 R HA -0.159 4.269 4.340 0.147 0.000 0.254 259 R C -1.076 175.364 176.300 0.234 0.000 0.900 259 R CA 0.441 56.630 56.100 0.148 0.000 0.641 259 R CB -2.652 27.718 30.300 0.117 0.000 1.307 259 R HN 0.430 nan 8.270 nan 0.000 0.477 260 F N -0.553 119.444 119.950 0.079 0.000 2.671 260 F HA 0.620 5.236 4.527 0.149 0.000 0.332 260 F C 0.255 176.146 175.800 0.151 0.000 1.189 260 F CA -0.049 58.014 58.000 0.106 0.000 0.988 260 F CB 1.768 40.806 39.000 0.062 0.000 1.258 260 F HN 0.285 nan 8.300 nan 0.000 0.471 261 G N 3.311 111.838 108.800 -0.456 0.000 2.730 261 G HA2 0.651 4.699 3.960 0.147 0.000 0.289 261 G HA3 0.651 4.699 3.960 0.147 0.000 0.289 261 G C -2.312 172.478 174.900 -0.183 0.000 1.341 261 G CA -0.789 44.121 45.100 -0.316 0.000 0.932 261 G HN 0.802 nan 8.290 nan 0.000 0.481 262 W N -1.567 119.714 121.300 -0.032 0.000 3.083 262 W HA 0.812 5.561 4.660 0.148 0.000 0.333 262 W C -0.563 176.087 176.519 0.218 0.000 1.217 262 W CA -1.569 55.868 57.345 0.153 0.000 1.170 262 W CB 1.603 31.238 29.460 0.293 0.000 1.437 262 W HN 0.837 nan 8.180 nan 0.000 0.557 263 A N 2.903 125.982 122.820 0.431 0.000 2.318 263 A HA 0.806 5.214 4.320 0.147 0.000 0.317 263 A C -1.494 176.314 177.584 0.372 0.000 1.159 263 A CA -0.952 51.265 52.037 0.299 0.000 0.799 263 A CB 0.820 19.941 19.000 0.203 0.000 1.194 263 A HN 0.762 nan 8.150 nan 0.000 0.479 264 L N 3.449 124.867 121.223 0.325 0.000 2.265 264 L HA 0.536 4.964 4.340 0.147 0.000 0.289 264 L C -0.780 176.188 176.870 0.164 0.000 1.033 264 L CA -0.067 54.921 54.840 0.247 0.000 0.814 264 L CB 0.970 43.168 42.059 0.233 0.000 1.203 264 L HN 0.577 nan 8.230 nan 0.000 0.423 265 I N 3.221 123.889 120.570 0.163 0.000 2.498 265 I HA 0.267 4.525 4.170 0.147 0.000 0.290 265 I C 0.687 176.905 176.117 0.169 0.000 1.032 265 I CA -0.509 60.891 61.300 0.167 0.000 1.073 265 I CB 2.341 40.475 38.000 0.223 0.000 1.251 265 I HN 0.593 nan 8.210 nan 0.000 0.426 266 K N 1.745 122.216 120.400 0.118 0.000 2.098 266 K HA -0.014 4.394 4.320 0.147 0.000 0.203 266 K C 0.348 177.062 176.600 0.190 0.000 1.051 266 K CA 0.676 57.020 56.287 0.094 0.000 0.957 266 K CB 0.110 32.633 32.500 0.039 0.000 0.738 266 K HN 0.508 nan 8.250 nan 0.000 0.447 267 D N 1.624 122.124 120.400 0.168 0.000 2.316 267 D HA -0.024 4.704 4.640 0.147 0.000 0.245 267 D C 0.539 176.915 176.300 0.127 0.000 1.171 267 D CA 0.210 54.292 54.000 0.136 0.000 0.856 267 D CB 1.384 42.229 40.800 0.075 0.000 1.090 267 D HN 0.077 nan 8.370 nan 0.000 0.476 268 E N 2.010 122.278 120.200 0.112 0.000 2.160 268 E HA -0.201 4.237 4.350 0.147 0.000 0.195 268 E C 1.484 178.055 176.600 -0.050 0.000 0.991 268 E CA 1.221 57.555 56.400 -0.111 0.000 0.810 268 E CB 0.320 30.010 29.700 -0.017 0.000 0.742 268 E HN 0.565 nan 8.360 nan 0.000 0.466 269 S N -0.582 115.116 115.700 -0.002 0.000 2.387 269 S HA -0.083 4.475 4.470 0.147 0.000 0.226 269 S C 2.079 176.671 174.600 -0.014 0.000 1.026 269 S CA 0.891 59.083 58.200 -0.014 0.000 0.972 269 S CB -0.273 62.924 63.200 -0.005 0.000 0.814 269 S HN 0.112 nan 8.310 nan 0.000 0.477 270 V N 1.134 121.056 119.914 0.014 0.000 2.358 270 V HA -0.145 4.063 4.120 0.147 0.000 0.246 270 V C 2.277 178.395 176.094 0.039 0.000 1.047 270 V CA 1.978 64.289 62.300 0.018 0.000 1.035 270 V CB -1.113 30.731 31.823 0.035 0.000 0.658 270 V HN 0.592 nan 8.190 nan 0.000 0.452 271 Y N 2.089 122.322 120.300 -0.111 0.000 2.081 271 Y HA -0.277 4.360 4.550 0.145 0.000 0.280 271 Y C 2.506 178.323 175.900 -0.139 0.000 1.163 271 Y CA 2.122 60.131 58.100 -0.151 0.000 1.135 271 Y CB -0.544 37.677 38.460 -0.398 0.000 0.970 271 Y HN 0.279 nan 8.280 nan 0.000 0.498 272 N N 0.561 119.110 118.700 -0.251 0.000 2.142 272 N HA -0.177 4.651 4.740 0.147 0.000 0.186 272 N C 1.382 176.771 175.510 -0.202 0.000 1.023 272 N CA 1.357 54.208 53.050 -0.332 0.000 0.852 272 N CB -0.591 37.785 38.487 -0.184 0.000 0.998 272 N HN 0.453 nan 8.380 nan 0.000 0.424 273 N N 1.119 119.751 118.700 -0.114 0.000 2.149 273 N HA -0.133 4.695 4.740 0.147 0.000 0.188 273 N C 1.740 177.221 175.510 -0.049 0.000 1.019 273 N CA 0.499 53.508 53.050 -0.068 0.000 0.857 273 N CB -0.467 37.989 38.487 -0.051 0.000 0.997 273 N HN 0.204 nan 8.380 nan 0.000 0.426 274 L N 0.795 121.979 121.223 -0.064 0.000 2.109 274 L HA 0.093 4.521 4.340 0.147 0.000 0.207 274 L C 1.920 178.802 176.870 0.020 0.000 1.086 274 L CA 0.977 55.810 54.840 -0.012 0.000 0.760 274 L CB -0.398 41.659 42.059 -0.004 0.000 0.910 274 L HN 0.090 nan 8.230 nan 0.000 0.437 275 L N -0.304 120.840 121.223 -0.132 0.000 2.042 275 L HA -0.246 4.182 4.340 0.147 0.000 0.210 275 L C 2.381 179.237 176.870 -0.024 0.000 1.076 275 L CA 1.593 56.355 54.840 -0.130 0.000 0.749 275 L CB -0.822 41.025 42.059 -0.354 0.000 0.893 275 L HN 0.412 nan 8.230 nan 0.000 0.432 276 N N -0.101 118.576 118.700 -0.038 0.000 2.069 276 N HA -0.291 4.537 4.740 0.147 0.000 0.191 276 N C 1.880 177.420 175.510 0.050 0.000 1.031 276 N CA 1.594 54.644 53.050 0.001 0.000 0.852 276 N CB -0.379 38.099 38.487 -0.014 0.000 1.018 276 N HN 0.348 nan 8.380 nan 0.000 0.423 277 Y N 0.391 120.662 120.300 -0.049 0.000 2.165 277 Y HA -0.190 4.449 4.550 0.147 0.000 0.286 277 Y C 2.133 178.029 175.900 -0.007 0.000 1.155 277 Y CA 1.840 59.911 58.100 -0.048 0.000 1.164 277 Y CB -0.228 38.180 38.460 -0.088 0.000 0.978 277 Y HN 0.068 nan 8.280 nan 0.000 0.513 278 M N -0.475 119.174 119.600 0.082 0.000 2.159 278 M HA -0.187 4.381 4.480 0.147 0.000 0.263 278 M C 2.040 178.346 176.300 0.011 0.000 1.063 278 M CA 1.940 57.261 55.300 0.034 0.000 1.110 278 M CB -1.486 31.227 32.600 0.188 0.000 1.374 278 M HN 0.261 nan 8.290 nan 0.000 0.411 279 T N 0.618 115.222 114.554 0.083 0.000 2.777 279 T HA -0.093 4.345 4.350 0.147 0.000 0.266 279 T C 1.936 176.629 174.700 -0.011 0.000 1.040 279 T CA 0.985 63.158 62.100 0.122 0.000 1.141 279 T CB 0.034 68.997 68.868 0.159 0.000 0.868 279 T HN 0.250 nan 8.240 nan 0.000 0.444 280 K N 1.181 121.536 120.400 -0.075 0.000 2.155 280 K HA 0.044 4.452 4.320 0.147 0.000 0.203 280 K C 2.093 178.595 176.600 -0.163 0.000 1.052 280 K CA 0.784 57.008 56.287 -0.105 0.000 0.948 280 K CB -0.339 32.099 32.500 -0.103 0.000 0.728 280 K HN 0.454 nan 8.250 nan 0.000 0.448 281 N N 0.132 118.661 118.700 -0.286 0.000 2.278 281 N HA -0.098 4.730 4.740 0.147 0.000 0.181 281 N C 0.947 176.368 175.510 -0.149 0.000 1.023 281 N CA 1.587 54.464 53.050 -0.288 0.000 0.862 281 N CB 0.510 38.642 38.487 -0.591 0.000 1.003 281 N HN 0.187 nan 8.380 nan 0.000 0.431 282 T N -3.385 111.090 114.554 -0.132 0.000 3.186 282 T HA 0.191 4.629 4.350 0.147 0.000 0.292 282 T C -0.463 174.161 174.700 -0.127 0.000 0.915 282 T CA -0.317 61.731 62.100 -0.086 0.000 0.902 282 T CB 0.346 69.188 68.868 -0.045 0.000 1.192 282 T HN 0.081 nan 8.240 nan 0.000 0.563 283 E N 1.474 121.579 120.200 -0.158 0.000 2.297 283 E HA -0.147 4.291 4.350 0.147 0.000 0.228 283 E C 0.897 177.056 176.600 -0.736 0.000 1.213 283 E CA 1.113 57.283 56.400 -0.384 0.000 0.712 283 E CB -2.114 27.358 29.700 -0.379 0.000 1.202 283 E HN 1.430 nan 8.360 nan 0.000 0.376 284 G N -0.669 107.961 108.800 -0.284 0.000 2.660 284 G HA2 -0.212 3.836 3.960 0.147 0.000 0.215 284 G HA3 -0.212 3.836 3.960 0.147 0.000 0.215 284 G C 0.005 174.923 174.900 0.031 0.000 1.345 284 G CA 0.110 45.162 45.100 -0.080 0.000 0.877 284 G HN 0.839 nan 8.290 nan 0.000 0.549 285 T N -0.738 113.934 114.554 0.197 0.000 2.895 285 T HA 0.716 5.154 4.350 0.147 0.000 0.283 285 T C -2.601 172.212 174.700 0.188 0.000 1.014 285 T CA -1.306 60.940 62.100 0.243 0.000 1.037 285 T CB 2.026 71.158 68.868 0.439 0.000 1.006 285 T HN 0.530 nan 8.240 nan 0.000 0.468 286 P HA 0.166 nan 4.420 nan 0.000 0.264 286 P C 0.844 178.198 177.300 0.090 0.000 1.183 286 P CA -0.470 62.669 63.100 0.066 0.000 0.763 286 P CB 0.519 32.243 31.700 0.040 0.000 0.807 287 R N 2.753 123.283 120.500 0.050 0.000 2.120 287 R HA -0.133 4.295 4.340 0.147 0.000 0.234 287 R C 1.594 177.943 176.300 0.083 0.000 1.123 287 R CA 1.496 57.650 56.100 0.091 0.000 0.975 287 R CB -0.751 29.554 30.300 0.008 0.000 0.866 287 R HN 0.554 nan 8.270 nan 0.000 0.446 288 E N -0.148 120.063 120.200 0.019 0.000 2.085 288 E HA -0.127 4.311 4.350 0.147 0.000 0.194 288 E C 1.924 178.456 176.600 -0.113 0.000 0.994 288 E CA 2.006 58.370 56.400 -0.061 0.000 0.801 288 E CB -0.329 29.331 29.700 -0.066 0.000 0.743 288 E HN 0.270 nan 8.360 nan 0.000 0.453 289 T N 0.668 115.167 114.554 -0.092 0.000 2.777 289 T HA -0.138 4.300 4.350 0.147 0.000 0.266 289 T C 1.733 176.216 174.700 -0.362 0.000 1.040 289 T CA 1.121 63.116 62.100 -0.175 0.000 1.141 289 T CB -0.163 68.673 68.868 -0.054 0.000 0.868 289 T HN 0.192 nan 8.240 nan 0.000 0.444 290 Q N 0.180 119.829 119.800 -0.251 0.000 2.084 290 Q HA -0.040 4.388 4.340 0.147 0.000 0.202 290 Q C 2.356 178.226 176.000 -0.217 0.000 0.978 290 Q CA 0.974 56.596 55.803 -0.303 0.000 0.844 290 Q CB -0.343 28.452 28.738 0.095 0.000 0.898 290 Q HN 0.330 nan 8.270 nan 0.000 0.426 291 L N 0.979 122.134 121.223 -0.114 0.000 2.017 291 L HA -0.176 4.252 4.340 0.147 0.000 0.208 291 L C 2.394 179.124 176.870 -0.233 0.000 1.073 291 L CA 1.852 56.606 54.840 -0.143 0.000 0.745 291 L CB -0.438 41.489 42.059 -0.219 0.000 0.894 291 L HN 0.012 nan 8.230 nan 0.000 0.432 292 R N -1.099 119.235 120.500 -0.277 0.000 2.081 292 R HA -0.117 4.311 4.340 0.147 0.000 0.235 292 R C 2.216 178.282 176.300 -0.390 0.000 1.131 292 R CA 1.588 57.496 56.100 -0.319 0.000 0.960 292 R CB -0.221 29.888 30.300 -0.318 0.000 0.856 292 R HN 0.444 nan 8.270 nan 0.000 0.436 293 S N 0.876 116.307 115.700 -0.448 0.000 2.383 293 S HA -0.123 4.435 4.470 0.147 0.000 0.227 293 S C 1.648 176.032 174.600 -0.361 0.000 1.026 293 S CA 0.988 58.902 58.200 -0.477 0.000 0.981 293 S CB -0.269 62.501 63.200 -0.717 0.000 0.818 293 S HN 0.279 nan 8.310 nan 0.000 0.472 294 L N 2.252 123.287 121.223 -0.313 0.000 2.012 294 L HA -0.074 4.354 4.340 0.147 0.000 0.210 294 L C 2.025 178.789 176.870 -0.176 0.000 1.073 294 L CA 1.855 56.569 54.840 -0.210 0.000 0.748 294 L CB -0.548 41.423 42.059 -0.147 0.000 0.891 294 L HN 0.031 nan 8.230 nan 0.000 0.431 295 K N -0.727 119.559 120.400 -0.189 0.000 2.097 295 K HA -0.096 4.312 4.320 0.147 0.000 0.206 295 K C 2.092 178.598 176.600 -0.157 0.000 1.049 295 K CA 1.549 57.742 56.287 -0.155 0.000 0.933 295 K CB -0.630 31.771 32.500 -0.165 0.000 0.717 295 K HN 0.321 nan 8.250 nan 0.000 0.442 296 V N 1.870 121.622 119.914 -0.271 0.000 2.307 296 V HA -0.201 4.007 4.120 0.147 0.000 0.245 296 V C 2.394 178.431 176.094 -0.095 0.000 1.045 296 V CA 1.436 63.538 62.300 -0.330 0.000 1.024 296 V CB -0.360 31.040 31.823 -0.705 0.000 0.651 296 V HN 0.215 nan 8.190 nan 0.000 0.449 297 L N -0.694 120.461 121.223 -0.114 0.000 2.217 297 L HA -0.131 4.297 4.340 0.147 0.000 0.211 297 L C 2.544 179.409 176.870 -0.008 0.000 1.107 297 L CA 1.313 56.137 54.840 -0.028 0.000 0.783 297 L CB -0.588 41.424 42.059 -0.079 0.000 0.919 297 L HN 0.297 nan 8.230 nan 0.000 0.442 298 K N 0.090 120.468 120.400 -0.035 0.000 2.057 298 K HA -0.247 4.161 4.320 0.147 0.000 0.207 298 K C 2.033 178.651 176.600 0.030 0.000 1.049 298 K CA 1.589 57.867 56.287 -0.015 0.000 0.931 298 K CB -0.045 32.436 32.500 -0.031 0.000 0.714 298 K HN 0.111 nan 8.250 nan 0.000 0.440 299 E N 0.994 121.233 120.200 0.066 0.000 2.077 299 E HA -0.143 4.295 4.350 0.147 0.000 0.193 299 E C 1.795 178.461 176.600 0.109 0.000 0.989 299 E CA 1.069 57.539 56.400 0.118 0.000 0.800 299 E CB -0.095 29.731 29.700 0.210 0.000 0.746 299 E HN 0.001 nan 8.360 nan 0.000 0.452 300 V N -0.167 119.822 119.914 0.126 0.000 2.287 300 V HA -0.265 3.943 4.120 0.147 0.000 0.248 300 V C 2.410 178.551 176.094 0.080 0.000 1.053 300 V CA 1.698 64.043 62.300 0.076 0.000 1.027 300 V CB -0.526 31.351 31.823 0.091 0.000 0.646 300 V HN 0.202 nan 8.190 nan 0.000 0.447 301 V N 0.239 120.196 119.914 0.072 0.000 2.343 301 V HA -0.256 3.952 4.120 0.147 0.000 0.247 301 V C 2.712 178.841 176.094 0.059 0.000 1.051 301 V CA 2.004 64.340 62.300 0.060 0.000 1.036 301 V CB -1.153 30.685 31.823 0.026 0.000 0.654 301 V HN 0.565 nan 8.190 nan 0.000 0.451 302 A N -0.499 122.353 122.820 0.053 0.000 1.940 302 A HA -0.224 4.184 4.320 0.147 0.000 0.219 302 A C 2.203 179.827 177.584 0.067 0.000 1.176 302 A CA 2.031 54.099 52.037 0.052 0.000 0.631 302 A CB -0.439 18.591 19.000 0.050 0.000 0.814 302 A HN 0.421 nan 8.150 nan 0.000 0.446 303 M N -0.564 119.085 119.600 0.082 0.000 2.254 303 M HA -0.050 4.518 4.480 0.147 0.000 0.265 303 M C 2.139 178.502 176.300 0.105 0.000 1.066 303 M CA 1.023 56.381 55.300 0.098 0.000 1.123 303 M CB -1.187 31.476 32.600 0.104 0.000 1.388 303 M HN 0.244 nan 8.290 nan 0.000 0.425 304 V N 0.389 120.371 119.914 0.114 0.000 2.358 304 V HA -0.235 3.973 4.120 0.147 0.000 0.246 304 V C 2.286 178.432 176.094 0.087 0.000 1.047 304 V CA 1.533 63.921 62.300 0.147 0.000 1.035 304 V CB -0.636 31.302 31.823 0.192 0.000 0.658 304 V HN 0.453 nan 8.190 nan 0.000 0.452 305 K N 0.102 120.543 120.400 0.067 0.000 2.217 305 K HA -0.093 4.314 4.320 0.147 0.000 0.202 305 K C 1.944 178.563 176.600 0.032 0.000 1.051 305 K CA 1.802 58.113 56.287 0.040 0.000 0.952 305 K CB -0.098 32.422 32.500 0.034 0.000 0.736 305 K HN 0.711 nan 8.250 nan 0.000 0.453 306 T N -3.567 111.012 114.554 0.043 0.000 2.969 306 T HA 0.120 4.558 4.350 0.147 0.000 0.258 306 T C 1.106 175.831 174.700 0.043 0.000 0.962 306 T CA -0.388 61.734 62.100 0.036 0.000 0.903 306 T CB 0.521 69.409 68.868 0.033 0.000 1.177 306 T HN -0.138 nan 8.240 nan 0.000 0.511 307 Q N 0.807 120.644 119.800 0.063 0.000 2.084 307 Q HA 0.344 4.772 4.340 0.147 0.000 0.230 307 Q C -0.346 175.712 176.000 0.096 0.000 0.806 307 Q CA -0.169 55.680 55.803 0.076 0.000 1.083 307 Q CB 1.167 29.961 28.738 0.094 0.000 1.208 307 Q HN 0.548 nan 8.270 nan 0.000 0.462 308 K N 0.388 120.834 120.400 0.077 0.000 2.511 308 K HA 0.126 4.534 4.320 0.147 0.000 0.280 308 K C 0.958 177.622 176.600 0.107 0.000 1.008 308 K CA 1.452 57.789 56.287 0.083 0.000 1.050 308 K CB 0.057 32.538 32.500 -0.030 0.000 0.889 308 K HN 0.403 nan 8.250 nan 0.000 0.484 309 G N 2.372 111.297 108.800 0.210 0.000 2.162 309 G HA2 -0.291 3.757 3.960 0.147 0.000 0.260 309 G HA3 -0.291 3.757 3.960 0.147 0.000 0.260 309 G C 0.117 175.107 174.900 0.149 0.000 0.976 309 G CA 0.710 45.944 45.100 0.223 0.000 0.655 309 G HN 0.878 nan 8.290 nan 0.000 0.533 310 T N -3.301 111.341 114.554 0.147 0.000 2.948 310 T HA 0.697 5.135 4.350 0.147 0.000 0.285 310 T C 1.564 176.364 174.700 0.166 0.000 1.019 310 T CA -0.323 61.850 62.100 0.122 0.000 1.013 310 T CB 1.246 70.170 68.868 0.093 0.000 1.117 310 T HN -0.068 nan 8.240 nan 0.000 0.533 311 M N 0.462 120.154 119.600 0.154 0.000 2.632 311 M HA 0.058 4.626 4.480 0.147 0.000 0.256 311 M C 1.862 178.347 176.300 0.309 0.000 1.080 311 M CA 0.712 56.157 55.300 0.240 0.000 1.084 311 M CB -1.041 31.679 32.600 0.199 0.000 1.439 311 M HN 0.580 nan 8.290 nan 0.000 0.509 312 R N 0.321 120.953 120.500 0.221 0.000 2.236 312 R HA 0.016 4.444 4.340 0.147 0.000 0.208 312 R C 0.197 176.688 176.300 0.318 0.000 1.036 312 R CA 0.338 56.592 56.100 0.256 0.000 1.001 312 R CB -0.628 29.760 30.300 0.147 0.000 0.896 312 R HN 0.310 nan 8.270 nan 0.000 0.464 313 D N 1.086 121.631 120.400 0.242 0.000 2.316 313 D HA -0.013 4.715 4.640 0.147 0.000 0.245 313 D C 1.198 177.502 176.300 0.006 0.000 1.171 313 D CA -0.278 53.816 54.000 0.157 0.000 0.856 313 D CB 1.002 41.928 40.800 0.210 0.000 1.090 313 D HN -0.178 nan 8.370 nan 0.000 0.476 314 L N 5.188 126.192 121.223 -0.365 0.000 2.051 314 L HA -0.215 4.213 4.340 0.147 0.000 0.214 314 L C 1.435 177.986 176.870 -0.531 0.000 1.076 314 L CA 1.832 56.078 54.840 -0.991 0.000 0.758 314 L CB -0.626 40.759 42.059 -1.123 0.000 0.890 314 L HN 0.478 nan 8.230 nan 0.000 0.433 315 N N -1.307 117.289 118.700 -0.173 0.000 2.188 315 N HA -0.119 4.709 4.740 0.147 0.000 0.184 315 N C 1.634 177.268 175.510 0.206 0.000 1.018 315 N CA 1.810 54.851 53.050 -0.015 0.000 0.858 315 N CB -0.336 38.075 38.487 -0.126 0.000 0.989 315 N HN 0.456 nan 8.380 nan 0.000 0.426 316 T N 0.973 115.724 114.554 0.327 0.000 2.812 316 T HA -0.053 4.385 4.350 0.147 0.000 0.264 316 T C 1.641 176.485 174.700 0.241 0.000 1.042 316 T CA 0.401 62.764 62.100 0.438 0.000 1.140 316 T CB -0.389 68.716 68.868 0.395 0.000 0.870 316 T HN 0.155 nan 8.240 nan 0.000 0.445 317 F N 2.289 122.229 119.950 -0.015 0.000 2.095 317 F HA -0.043 4.572 4.527 0.148 0.000 0.298 317 F C 2.376 178.114 175.800 -0.103 0.000 1.104 317 F CA 1.492 59.450 58.000 -0.071 0.000 1.232 317 F CB -0.868 38.057 39.000 -0.126 0.000 0.987 317 F HN 0.169 nan 8.300 nan 0.000 0.475 318 G N -0.310 108.506 108.800 0.027 0.000 2.421 318 G HA2 -0.348 3.700 3.960 0.147 0.000 0.216 318 G HA3 -0.348 3.700 3.960 0.147 0.000 0.216 318 G C 1.644 176.550 174.900 0.009 0.000 1.171 318 G CA 0.852 45.945 45.100 -0.012 0.000 0.775 318 G HN 0.466 nan 8.290 nan 0.000 0.543 319 F N 1.896 121.820 119.950 -0.044 0.000 2.095 319 F HA -0.050 4.565 4.527 0.146 0.000 0.298 319 F C 2.623 178.355 175.800 -0.112 0.000 1.104 319 F CA 2.002 59.988 58.000 -0.023 0.000 1.232 319 F CB -0.257 38.798 39.000 0.092 0.000 0.987 319 F HN 0.059 nan 8.300 nan 0.000 0.475 320 K N -0.006 120.126 120.400 -0.448 0.000 2.057 320 K HA -0.140 4.268 4.320 0.147 0.000 0.207 320 K C 2.086 178.384 176.600 -0.503 0.000 1.049 320 K CA 1.326 57.268 56.287 -0.576 0.000 0.931 320 K CB -0.184 32.125 32.500 -0.319 0.000 0.714 320 K HN 0.190 nan 8.250 nan 0.000 0.440 321 K N 1.082 121.216 120.400 -0.443 0.000 2.057 321 K HA -0.051 4.357 4.320 0.147 0.000 0.206 321 K C 2.191 178.531 176.600 -0.434 0.000 1.050 321 K CA 1.035 57.078 56.287 -0.407 0.000 0.935 321 K CB -0.307 32.002 32.500 -0.317 0.000 0.715 321 K HN 0.180 nan 8.250 nan 0.000 0.439 322 L N 0.516 121.468 121.223 -0.452 0.000 2.109 322 L HA -0.094 4.334 4.340 0.147 0.000 0.207 322 L C 2.634 179.314 176.870 -0.316 0.000 1.086 322 L CA 0.738 55.314 54.840 -0.440 0.000 0.760 322 L CB -0.375 41.451 42.059 -0.388 0.000 0.910 322 L HN 0.075 nan 8.230 nan 0.000 0.437 323 R N 0.969 121.223 120.500 -0.410 0.000 2.083 323 R HA -0.184 4.244 4.340 0.147 0.000 0.237 323 R C 2.022 178.204 176.300 -0.196 0.000 1.137 323 R CA 1.645 57.548 56.100 -0.329 0.000 0.951 323 R CB -0.407 29.488 30.300 -0.675 0.000 0.851 323 R HN 0.340 nan 8.270 nan 0.000 0.434 324 E N -0.156 119.880 120.200 -0.274 0.000 2.085 324 E HA -0.217 4.221 4.350 0.147 0.000 0.194 324 E C 2.164 178.648 176.600 -0.193 0.000 0.994 324 E CA 1.479 57.755 56.400 -0.208 0.000 0.801 324 E CB -0.093 29.466 29.700 -0.234 0.000 0.743 324 E HN 0.374 nan 8.360 nan 0.000 0.453 325 R N 0.005 120.304 120.500 -0.335 0.000 2.075 325 R HA -0.119 4.309 4.340 0.147 0.000 0.232 325 R C 2.255 178.515 176.300 -0.067 0.000 1.126 325 R CA 1.254 57.053 56.100 -0.501 0.000 0.963 325 R CB -0.372 29.364 30.300 -0.941 0.000 0.858 325 R HN 0.426 nan 8.270 nan 0.000 0.435 326 W N 1.081 122.255 121.300 -0.211 0.000 2.358 326 W HA -0.179 4.569 4.660 0.147 0.000 0.303 326 W C 1.608 178.063 176.519 -0.106 0.000 1.208 326 W CA 1.122 58.389 57.345 -0.129 0.000 1.274 326 W CB 0.025 29.414 29.460 -0.118 0.000 1.138 326 W HN -0.112 nan 8.180 nan 0.000 0.515 327 V N 1.659 121.542 119.914 -0.052 0.000 2.332 327 V HA -0.366 3.842 4.120 0.147 0.000 0.248 327 V C 1.977 177.983 176.094 -0.147 0.000 1.055 327 V CA 2.337 64.558 62.300 -0.131 0.000 1.038 327 V CB -0.985 30.805 31.823 -0.055 0.000 0.651 327 V HN 0.166 nan 8.190 nan 0.000 0.450 328 N N -0.327 118.342 118.700 -0.053 0.000 2.171 328 N HA -0.029 4.799 4.740 0.147 0.000 0.184 328 N C 1.721 177.217 175.510 -0.023 0.000 1.021 328 N CA 1.283 54.344 53.050 0.018 0.000 0.854 328 N CB -0.259 38.332 38.487 0.173 0.000 0.994 328 N HN 0.489 nan 8.380 nan 0.000 0.426 329 I N 0.778 121.337 120.570 -0.019 0.000 2.286 329 I HA -0.223 4.035 4.170 0.147 0.000 0.245 329 I C 1.869 177.787 176.117 -0.333 0.000 1.104 329 I CA 1.260 62.490 61.300 -0.117 0.000 1.397 329 I CB -0.305 37.700 38.000 0.009 0.000 1.072 329 I HN 0.245 nan 8.210 nan 0.000 0.417 330 T N -0.807 113.361 114.554 -0.645 0.000 2.821 330 T HA -0.062 4.376 4.350 0.147 0.000 0.267 330 T C 1.953 176.483 174.700 -0.284 0.000 1.046 330 T CA 0.928 62.539 62.100 -0.815 0.000 1.139 330 T CB -0.651 67.440 68.868 -1.295 0.000 0.871 330 T HN 0.372 nan 8.240 nan 0.000 0.454 331 A N 1.511 124.209 122.820 -0.204 0.000 1.902 331 A HA 0.128 4.536 4.320 0.147 0.000 0.217 331 A C 2.317 179.872 177.584 -0.048 0.000 1.181 331 A CA 1.535 53.522 52.037 -0.084 0.000 0.623 331 A CB -0.883 18.075 19.000 -0.069 0.000 0.818 331 A HN 0.461 nan 8.150 nan 0.000 0.443 332 L N -0.201 120.982 121.223 -0.066 0.000 2.005 332 L HA -0.049 4.379 4.340 0.147 0.000 0.207 332 L C 2.249 179.120 176.870 0.002 0.000 1.072 332 L CA 1.719 56.534 54.840 -0.040 0.000 0.744 332 L CB -0.660 41.360 42.059 -0.064 0.000 0.895 332 L HN 0.385 nan 8.230 nan 0.000 0.433 333 L N -0.506 120.729 121.223 0.020 0.000 2.191 333 L HA -0.182 4.246 4.340 0.147 0.000 0.212 333 L C 1.771 178.727 176.870 0.143 0.000 1.103 333 L CA 0.876 55.792 54.840 0.126 0.000 0.769 333 L CB -0.725 41.465 42.059 0.218 0.000 0.908 333 L HN 0.271 nan 8.230 nan 0.000 0.438 334 D N -0.286 120.192 120.400 0.130 0.000 2.371 334 D HA -0.132 4.596 4.640 0.147 0.000 0.221 334 D C 2.019 178.348 176.300 0.048 0.000 0.986 334 D CA 0.703 54.763 54.000 0.100 0.000 0.899 334 D CB 0.066 40.923 40.800 0.096 0.000 0.902 334 D HN 0.445 nan 8.370 nan 0.000 0.530 335 Q N -0.283 119.537 119.800 0.035 0.000 2.432 335 Q HA 0.032 4.460 4.340 0.147 0.000 0.205 335 Q C 0.666 176.676 176.000 0.017 0.000 0.945 335 Q CA 0.258 56.072 55.803 0.018 0.000 0.924 335 Q CB 0.422 29.164 28.738 0.006 0.000 1.016 335 Q HN 0.170 nan 8.270 nan 0.000 0.503 336 S N -0.582 115.127 115.700 0.014 0.000 2.705 336 S HA 0.178 4.736 4.470 0.147 0.000 0.280 336 S C -0.536 174.056 174.600 -0.014 0.000 1.174 336 S CA -0.656 57.549 58.200 0.008 0.000 0.823 336 S CB 1.302 64.495 63.200 -0.010 0.000 1.162 336 S HN 0.121 nan 8.310 nan 0.000 0.487 337 D N -0.535 119.875 120.400 0.015 0.000 2.340 337 D HA 0.111 4.839 4.640 0.147 0.000 0.217 337 D C 1.254 177.463 176.300 -0.152 0.000 1.081 337 D CA -0.303 53.702 54.000 0.008 0.000 0.842 337 D CB -0.206 40.658 40.800 0.107 0.000 0.934 337 D HN 0.535 nan 8.370 nan 0.000 0.511 338 R N -0.667 119.517 120.500 -0.526 0.000 2.092 338 R HA 0.021 4.449 4.340 0.147 0.000 0.231 338 R C -0.254 175.298 176.300 -1.247 0.000 1.119 338 R CA 0.903 56.083 56.100 -1.532 0.000 0.970 338 R CB 0.125 29.139 30.300 -2.144 0.000 0.864 338 R HN 0.044 nan 8.270 nan 0.000 0.440 339 F N -0.838 118.928 119.950 -0.308 0.000 2.576 339 F HA 0.354 4.969 4.527 0.147 0.000 0.313 339 F C -0.120 175.611 175.800 -0.115 0.000 1.078 339 F CA -0.992 56.900 58.000 -0.180 0.000 0.921 339 F CB 2.097 41.044 39.000 -0.089 0.000 1.232 339 F HN -0.112 nan 8.300 nan 0.000 0.459 340 S N 0.929 116.672 115.700 0.072 0.000 2.634 340 S HA 0.875 5.433 4.470 0.147 0.000 0.296 340 S C -1.425 173.193 174.600 0.030 0.000 1.104 340 S CA -0.714 57.451 58.200 -0.059 0.000 0.920 340 S CB 2.059 65.180 63.200 -0.131 0.000 1.111 340 S HN 0.614 nan 8.310 nan 0.000 0.493 341 Y N -0.999 119.360 120.300 0.099 0.000 2.662 341 Y HA 0.638 5.276 4.550 0.147 0.000 0.335 341 Y C -0.021 176.035 175.900 0.261 0.000 1.066 341 Y CA -1.480 56.727 58.100 0.179 0.000 1.116 341 Y CB 0.465 39.018 38.460 0.156 0.000 1.308 341 Y HN 0.767 nan 8.280 nan 0.000 0.502 342 Q N 0.859 121.022 119.800 0.605 0.000 2.361 342 Q HA 0.077 4.505 4.340 0.147 0.000 0.276 342 Q C -0.901 175.372 176.000 0.456 0.000 1.022 342 Q CA 0.072 56.167 55.803 0.485 0.000 0.898 342 Q CB 0.858 29.881 28.738 0.476 0.000 1.246 342 Q HN 0.742 nan 8.270 nan 0.000 0.410 343 E N 3.382 123.757 120.200 0.292 0.000 2.129 343 E HA 0.310 4.748 4.350 0.147 0.000 0.283 343 E C -0.445 176.295 176.600 0.233 0.000 1.080 343 E CA -0.152 56.396 56.400 0.247 0.000 0.867 343 E CB 0.625 30.422 29.700 0.162 0.000 1.056 343 E HN 0.467 nan 8.360 nan 0.000 0.404 344 L N 4.065 125.447 121.223 0.265 0.000 2.333 344 L HA 0.437 4.865 4.340 0.147 0.000 0.269 344 L C -2.234 174.741 176.870 0.176 0.000 1.010 344 L CA -2.446 52.505 54.840 0.185 0.000 0.818 344 L CB 1.565 43.711 42.059 0.144 0.000 1.306 344 L HN 0.195 nan 8.230 nan 0.000 0.430 345 P HA 0.053 nan 4.420 nan 0.000 0.267 345 P C -0.178 177.208 177.300 0.143 0.000 1.205 345 P CA -0.262 62.916 63.100 0.130 0.000 0.765 345 P CB 0.584 32.351 31.700 0.112 0.000 0.828 346 Q N 0.576 120.465 119.800 0.148 0.000 2.311 346 Q HA 0.044 4.472 4.340 0.147 0.000 0.203 346 Q C 0.359 176.442 176.000 0.137 0.000 0.954 346 Q CA 1.085 56.984 55.803 0.160 0.000 0.885 346 Q CB 0.226 29.055 28.738 0.152 0.000 0.963 346 Q HN 0.396 nan 8.270 nan 0.000 0.471 347 S N -0.083 115.689 115.700 0.120 0.000 2.603 347 S HA 0.376 4.934 4.470 0.147 0.000 0.274 347 S C -1.642 173.025 174.600 0.111 0.000 1.168 347 S CA -0.538 57.728 58.200 0.109 0.000 0.963 347 S CB 1.016 64.277 63.200 0.101 0.000 1.078 347 S HN 0.079 nan 8.310 nan 0.000 0.477 348 E N 2.092 122.356 120.200 0.106 0.000 2.356 348 E HA 0.235 4.673 4.350 0.147 0.000 0.275 348 E C -1.880 174.797 176.600 0.129 0.000 0.904 348 E CA -0.799 55.677 56.400 0.127 0.000 0.757 348 E CB 2.027 31.796 29.700 0.115 0.000 1.232 348 E HN 0.620 nan 8.360 nan 0.000 0.442 349 Y N 1.368 121.705 120.300 0.061 0.000 2.359 349 Y HA 0.229 4.867 4.550 0.147 0.000 0.334 349 Y C -0.518 175.417 175.900 0.059 0.000 1.058 349 Y CA -0.345 57.790 58.100 0.058 0.000 1.244 349 Y CB 0.717 39.210 38.460 0.055 0.000 1.187 349 Y HN 0.514 nan 8.280 nan 0.000 0.510 350 C N 7.898 126.947 119.300 -0.418 0.000 2.329 350 C HA 0.339 4.887 4.460 0.147 0.000 0.329 350 C C 0.931 175.762 174.990 -0.266 0.000 1.275 350 C CA -0.801 58.097 59.018 -0.201 0.000 1.726 350 C CB -0.063 27.628 27.740 -0.081 0.000 2.291 350 C HN 1.002 nan 8.230 nan 0.000 0.514 351 N N 2.185 120.870 118.700 -0.025 0.000 2.494 351 N HA -0.083 4.745 4.740 0.147 0.000 0.182 351 N C 0.962 176.461 175.510 -0.019 0.000 1.076 351 N CA 0.965 54.045 53.050 0.049 0.000 0.908 351 N CB -0.024 38.536 38.487 0.121 0.000 0.967 351 N HN 0.927 nan 8.380 nan 0.000 0.449 352 Y N 0.376 120.535 120.300 -0.235 0.000 2.201 352 Y HA -0.002 4.636 4.550 0.146 0.000 0.292 352 Y C 1.578 177.263 175.900 -0.359 0.000 1.119 352 Y CA 1.243 59.135 58.100 -0.346 0.000 1.127 352 Y CB -0.335 37.800 38.460 -0.542 0.000 1.019 352 Y HN -0.201 nan 8.280 nan 0.000 0.514 353 F N 0.517 120.394 119.950 -0.122 0.000 2.558 353 F HA 0.146 4.761 4.527 0.147 0.000 0.298 353 F C 0.900 176.549 175.800 -0.252 0.000 1.119 353 F CA 0.909 58.774 58.000 -0.225 0.000 1.451 353 F CB -0.392 38.486 39.000 -0.203 0.000 1.091 353 F HN -0.092 nan 8.300 nan 0.000 0.563 354 R N 0.934 121.342 120.500 -0.153 0.000 3.336 354 R HA -0.215 4.213 4.340 0.147 0.000 0.260 354 R C -0.388 175.765 176.300 -0.246 0.000 1.032 354 R CA 0.683 56.679 56.100 -0.173 0.000 0.693 354 R CB -1.788 28.510 30.300 -0.003 0.000 1.134 354 R HN 0.522 nan 8.270 nan 0.000 0.433 355 R N -1.882 118.278 120.500 -0.566 0.000 2.741 355 R HA 0.365 4.793 4.340 0.147 0.000 0.276 355 R C -0.784 175.284 176.300 -0.386 0.000 1.028 355 R CA -1.288 54.621 56.100 -0.319 0.000 0.865 355 R CB 0.562 30.802 30.300 -0.099 0.000 1.268 355 R HN -0.127 nan 8.270 nan 0.000 0.475 356 M N 2.261 121.813 119.600 -0.079 0.000 2.239 356 M HA 0.229 4.797 4.480 0.147 0.000 0.348 356 M C 0.052 176.323 176.300 -0.049 0.000 1.239 356 M CA 0.555 55.855 55.300 -0.001 0.000 1.114 356 M CB 0.068 32.725 32.600 0.094 0.000 1.641 356 M HN 0.710 nan 8.290 nan 0.000 0.453 357 R N 3.378 123.856 120.500 -0.038 0.000 2.771 357 R HA 0.836 5.264 4.340 0.147 0.000 0.274 357 R C -3.068 173.272 176.300 0.066 0.000 0.987 357 R CA -1.592 54.483 56.100 -0.041 0.000 0.908 357 R CB 1.436 31.593 30.300 -0.239 0.000 1.213 357 R HN 0.298 nan 8.270 nan 0.000 0.468 358 P HA 0.375 nan 4.420 nan 0.000 0.283 358 P C -2.664 174.769 177.300 0.221 0.000 1.278 358 P CA -2.140 61.073 63.100 0.188 0.000 0.834 358 P CB 0.752 32.570 31.700 0.198 0.000 1.150 359 P HA 0.115 nan 4.420 nan 0.000 0.274 359 P C -0.280 176.980 177.300 -0.068 0.000 1.231 359 P CA -0.070 63.042 63.100 0.019 0.000 0.790 359 P CB 0.329 31.980 31.700 -0.083 0.000 0.951 360 S N -0.421 115.190 115.700 -0.148 0.000 2.593 360 S HA 0.319 4.877 4.470 0.147 0.000 0.178 360 S C -2.576 171.912 174.600 -0.188 0.000 1.114 360 S CA -1.167 56.939 58.200 -0.156 0.000 1.199 360 S CB 0.091 63.306 63.200 0.024 0.000 1.564 360 S HN 0.257 nan 8.310 nan 0.000 0.407 361 P HA 0.208 nan 4.420 nan 0.000 0.272 361 P C 0.896 178.096 177.300 -0.167 0.000 1.240 361 P CA -0.180 62.738 63.100 -0.304 0.000 0.791 361 P CB 1.322 32.690 31.700 -0.553 0.000 0.978 362 S N 0.571 116.155 115.700 -0.193 0.000 2.402 362 S HA -0.046 4.512 4.470 0.147 0.000 0.229 362 S C 0.066 174.284 174.600 -0.636 0.000 1.021 362 S CA 0.996 58.935 58.200 -0.434 0.000 0.974 362 S CB -0.572 62.065 63.200 -0.939 0.000 0.800 362 S HN 0.432 nan 8.310 nan 0.000 0.484 363 Y N -0.372 119.882 120.300 -0.077 0.000 2.545 363 Y HA 0.689 5.326 4.550 0.146 0.000 0.348 363 Y C -0.061 175.924 175.900 0.141 0.000 1.002 363 Y CA -1.267 56.848 58.100 0.025 0.000 1.039 363 Y CB 1.505 39.938 38.460 -0.044 0.000 1.271 363 Y HN 0.028 nan 8.280 nan 0.000 0.467 364 A N 2.535 125.612 122.820 0.429 0.000 2.260 364 A HA 0.297 4.705 4.320 0.147 0.000 0.308 364 A C -1.270 176.569 177.584 0.425 0.000 1.254 364 A CA -0.525 51.809 52.037 0.495 0.000 0.874 364 A CB 0.202 19.433 19.000 0.385 0.000 1.153 364 A HN 0.875 nan 8.150 nan 0.000 0.527 365 W N 5.395 126.813 121.300 0.198 0.000 2.288 365 W HA 0.516 5.264 4.660 0.147 0.000 0.325 365 W C -1.807 174.832 176.519 0.200 0.000 1.019 365 W CA -0.461 56.944 57.345 0.100 0.000 1.403 365 W CB 1.071 30.552 29.460 0.035 0.000 1.226 365 W HN 0.417 nan 8.180 nan 0.000 0.391 366 V N 6.516 126.395 119.914 -0.058 0.000 2.513 366 V HA 0.311 4.519 4.120 0.147 0.000 0.299 366 V C -0.086 175.820 176.094 -0.312 0.000 1.035 366 V CA -0.840 61.402 62.300 -0.097 0.000 0.889 366 V CB 1.838 33.593 31.823 -0.114 0.000 0.988 366 V HN 0.383 nan 8.190 nan 0.000 0.440 367 K N 3.034 123.260 120.400 -0.290 0.000 2.206 367 K HA 0.474 4.882 4.320 0.147 0.000 0.264 367 K C -0.963 175.552 176.600 -0.141 0.000 0.967 367 K CA -0.503 55.466 56.287 -0.530 0.000 0.844 367 K CB 1.237 33.305 32.500 -0.720 0.000 1.099 367 K HN 0.747 nan 8.250 nan 0.000 0.441 368 c N 4.369 122.902 118.600 -0.110 0.000 2.555 368 c HA 0.146 4.804 4.570 0.147 0.000 0.385 368 c C 1.264 175.278 174.090 -0.126 0.000 1.296 368 c CA -0.485 55.846 56.329 0.004 0.000 1.757 368 c CB -0.324 42.228 42.510 0.070 0.000 2.445 368 c HN 0.853 nan 8.230 nan 0.000 0.571 369 E N 1.326 121.414 120.200 -0.188 0.000 2.400 369 E HA 0.010 4.448 4.350 0.147 0.000 0.195 369 E C 0.070 176.732 176.600 0.104 0.000 1.012 369 E CA 0.380 56.732 56.400 -0.079 0.000 0.875 369 E CB 0.244 29.895 29.700 -0.082 0.000 0.859 369 E HN 0.683 nan 8.360 nan 0.000 0.498 370 W N 1.780 122.988 121.300 -0.154 0.000 2.316 370 W HA 0.143 4.891 4.660 0.147 0.000 0.311 370 W C 1.656 178.124 176.519 -0.086 0.000 1.217 370 W CA -1.236 56.032 57.345 -0.128 0.000 1.199 370 W CB 0.781 30.145 29.460 -0.159 0.000 1.202 370 W HN 0.047 nan 8.180 nan 0.000 0.528 371 E N 2.036 122.315 120.200 0.133 0.000 2.097 371 E HA -0.302 4.136 4.350 0.147 0.000 0.196 371 E C 1.913 178.557 176.600 0.072 0.000 1.000 371 E CA 2.402 58.841 56.400 0.065 0.000 0.804 371 E CB 0.011 29.722 29.700 0.018 0.000 0.740 371 E HN 0.521 nan 8.360 nan 0.000 0.454 372 E N -0.195 120.058 120.200 0.087 0.000 2.333 372 E HA -0.191 4.247 4.350 0.147 0.000 0.198 372 E C 0.201 176.861 176.600 0.099 0.000 1.007 372 E CA 1.195 57.642 56.400 0.079 0.000 0.845 372 E CB -0.114 29.628 29.700 0.069 0.000 0.766 372 E HN 0.300 nan 8.360 nan 0.000 0.507 373 D N 1.269 121.744 120.400 0.124 0.000 2.491 373 D HA 0.055 4.783 4.640 0.147 0.000 0.228 373 D C 1.209 177.555 176.300 0.076 0.000 1.183 373 D CA -0.060 53.997 54.000 0.096 0.000 0.827 373 D CB 0.427 41.267 40.800 0.066 0.000 0.989 373 D HN 0.240 nan 8.370 nan 0.000 0.494 374 K N 0.781 121.219 120.400 0.065 0.000 2.113 374 K HA -0.173 4.235 4.320 0.147 0.000 0.208 374 K C 0.506 177.143 176.600 0.061 0.000 1.047 374 K CA 1.000 57.316 56.287 0.049 0.000 0.928 374 K CB 0.207 32.734 32.500 0.045 0.000 0.716 374 K HN -0.103 nan 8.250 nan 0.000 0.446 375 D N 0.747 121.194 120.400 0.080 0.000 2.483 375 D HA -0.010 4.718 4.640 0.147 0.000 0.220 375 D C 0.497 176.880 176.300 0.139 0.000 1.173 375 D CA -0.169 53.895 54.000 0.108 0.000 0.964 375 D CB 0.272 41.137 40.800 0.108 0.000 1.046 375 D HN 0.211 nan 8.370 nan 0.000 0.517 376 c N 3.901 122.586 118.600 0.141 0.000 2.457 376 c HA -0.135 4.523 4.570 0.147 0.000 0.278 376 c C 2.194 176.439 174.090 0.258 0.000 1.309 376 c CA 0.278 56.720 56.329 0.189 0.000 1.735 376 c CB -1.297 41.272 42.510 0.098 0.000 1.992 376 c HN 0.789 nan 8.230 nan 0.000 0.493 377 Y N 1.659 122.016 120.300 0.095 0.000 2.114 377 Y HA -0.272 4.366 4.550 0.146 0.000 0.282 377 Y C 2.538 178.516 175.900 0.130 0.000 1.165 377 Y CA 2.632 60.789 58.100 0.094 0.000 1.148 377 Y CB -0.693 37.804 38.460 0.062 0.000 0.972 377 Y HN 0.374 nan 8.280 nan 0.000 0.504 378 Q N -0.202 119.668 119.800 0.117 0.000 2.119 378 Q HA -0.115 4.313 4.340 0.147 0.000 0.201 378 Q C 2.114 178.108 176.000 -0.009 0.000 0.972 378 Q CA 2.391 58.202 55.803 0.014 0.000 0.847 378 Q CB -0.627 28.167 28.738 0.092 0.000 0.903 378 Q HN 0.506 nan 8.270 nan 0.000 0.433 379 T N 0.099 114.692 114.554 0.064 0.000 2.665 379 T HA -0.151 4.287 4.350 0.147 0.000 0.268 379 T C 1.253 175.908 174.700 -0.074 0.000 1.035 379 T CA 1.612 63.731 62.100 0.032 0.000 1.151 379 T CB -0.459 68.475 68.868 0.110 0.000 0.862 379 T HN 0.248 nan 8.240 nan 0.000 0.438 380 F N 1.526 121.398 119.950 -0.131 0.000 2.186 380 F HA -0.046 4.569 4.527 0.147 0.000 0.299 380 F C 2.798 178.456 175.800 -0.236 0.000 1.090 380 F CA 0.784 58.671 58.000 -0.189 0.000 1.307 380 F CB -0.457 38.421 39.000 -0.205 0.000 1.019 380 F HN 0.051 nan 8.300 nan 0.000 0.489 381 Q N 0.238 119.938 119.800 -0.167 0.000 2.084 381 Q HA -0.185 4.243 4.340 0.147 0.000 0.202 381 Q C 1.911 177.813 176.000 -0.163 0.000 0.978 381 Q CA 1.277 56.949 55.803 -0.218 0.000 0.844 381 Q CB -0.787 27.785 28.738 -0.277 0.000 0.898 381 Q HN 0.404 nan 8.270 nan 0.000 0.426 382 N N 0.114 118.736 118.700 -0.131 0.000 2.223 382 N HA -0.101 4.727 4.740 0.147 0.000 0.185 382 N C 1.587 177.009 175.510 -0.147 0.000 1.016 382 N CA 1.344 54.327 53.050 -0.111 0.000 0.863 382 N CB -0.472 37.972 38.487 -0.072 0.000 0.983 382 N HN 0.336 nan 8.380 nan 0.000 0.429 383 G N 0.014 108.696 108.800 -0.197 0.000 3.088 383 G HA2 -0.058 3.990 3.960 0.147 0.000 0.212 383 G HA3 -0.058 3.990 3.960 0.147 0.000 0.212 383 G C -0.002 174.689 174.900 -0.347 0.000 1.173 383 G CA -0.252 44.709 45.100 -0.232 0.000 0.779 383 G HN 0.055 nan 8.290 nan 0.000 0.540 384 R N -1.264 119.009 120.500 -0.379 0.000 3.644 384 R HA -0.139 4.289 4.340 0.147 0.000 0.308 384 R C -0.422 175.598 176.300 -0.467 0.000 1.161 384 R CA 0.518 56.263 56.100 -0.591 0.000 0.819 384 R CB -3.064 26.441 30.300 -1.325 0.000 1.363 384 R HN 0.498 nan 8.270 nan 0.000 0.479 385 I N 0.803 121.255 120.570 -0.196 0.000 2.468 385 I HA 0.219 4.477 4.170 0.147 0.000 0.285 385 I C 0.156 176.278 176.117 0.008 0.000 1.039 385 I CA -0.921 60.377 61.300 -0.004 0.000 1.074 385 I CB 2.044 40.148 38.000 0.173 0.000 1.228 385 I HN -0.095 nan 8.210 nan 0.000 0.436 386 N N 4.493 123.205 118.700 0.020 0.000 2.444 386 N HA 0.493 5.321 4.740 0.147 0.000 0.271 386 N C -0.466 175.095 175.510 0.085 0.000 1.069 386 N CA 0.006 53.073 53.050 0.028 0.000 0.965 386 N CB 0.967 39.492 38.487 0.064 0.000 1.092 386 N HN 0.732 nan 8.380 nan 0.000 0.476 387 T N -0.069 114.549 114.554 0.107 0.000 2.831 387 T HA 0.405 4.843 4.350 0.147 0.000 0.287 387 T C -0.626 174.237 174.700 0.271 0.000 1.070 387 T CA -0.947 61.232 62.100 0.130 0.000 1.010 387 T CB 0.961 69.807 68.868 -0.036 0.000 1.264 387 T HN 0.389 nan 8.240 nan 0.000 0.532 388 Q N 1.625 121.565 119.800 0.234 0.000 2.278 388 Q HA 0.314 4.742 4.340 0.147 0.000 0.257 388 Q C -0.441 175.749 176.000 0.316 0.000 0.928 388 Q CA -0.818 55.153 55.803 0.280 0.000 0.932 388 Q CB 1.169 30.105 28.738 0.330 0.000 1.221 388 Q HN 0.559 nan 8.270 nan 0.000 0.434 389 N N 1.277 120.112 118.700 0.225 0.000 2.454 389 N HA -0.022 4.806 4.740 0.147 0.000 0.260 389 N C 0.957 176.664 175.510 0.328 0.000 1.218 389 N CA 0.357 53.508 53.050 0.170 0.000 0.904 389 N CB 1.232 39.626 38.487 -0.156 0.000 1.065 389 N HN 0.806 nan 8.380 nan 0.000 0.462 390 G N 2.558 111.531 108.800 0.289 0.000 2.470 390 G HA2 -0.175 3.873 3.960 0.147 0.000 0.220 390 G HA3 -0.175 3.873 3.960 0.147 0.000 0.220 390 G C 1.494 176.636 174.900 0.405 0.000 1.121 390 G CA 0.592 45.952 45.100 0.433 0.000 0.766 390 G HN 0.501 nan 8.290 nan 0.000 0.553 391 V N 1.359 121.398 119.914 0.208 0.000 2.392 391 V HA -0.105 4.102 4.120 0.147 0.000 0.249 391 V C 3.035 179.157 176.094 0.046 0.000 1.059 391 V CA 1.944 64.309 62.300 0.108 0.000 1.051 391 V CB -0.797 31.049 31.823 0.039 0.000 0.658 391 V HN 0.443 nan 8.190 nan 0.000 0.455 392 G N -1.124 107.679 108.800 0.005 0.000 2.484 392 G HA2 -0.174 3.874 3.960 0.147 0.000 0.218 392 G HA3 -0.174 3.874 3.960 0.147 0.000 0.218 392 G C 1.194 175.876 174.900 -0.364 0.000 1.130 392 G CA 0.243 45.223 45.100 -0.200 0.000 0.784 392 G HN 0.532 nan 8.290 nan 0.000 0.543 393 F N 0.595 120.428 119.950 -0.195 0.000 2.811 393 F HA 0.219 4.834 4.527 0.147 0.000 0.301 393 F C 1.171 176.643 175.800 -0.547 0.000 1.151 393 F CA 0.368 58.133 58.000 -0.393 0.000 1.412 393 F CB 0.022 38.856 39.000 -0.277 0.000 1.113 393 F HN 0.198 nan 8.300 nan 0.000 0.579 394 E N -0.702 119.396 120.200 -0.170 0.000 2.553 394 E HA -0.191 4.247 4.350 0.147 0.000 0.264 394 E C 0.132 176.730 176.600 -0.004 0.000 1.068 394 E CA 0.266 56.606 56.400 -0.099 0.000 0.774 394 E CB -1.700 27.907 29.700 -0.155 0.000 1.349 394 E HN 0.370 nan 8.360 nan 0.000 0.404 395 A N 0.857 123.734 122.820 0.095 0.000 2.309 395 A HA 0.743 5.151 4.320 0.147 0.000 0.317 395 A C 0.532 178.206 177.584 0.149 0.000 1.134 395 A CA 0.105 52.210 52.037 0.113 0.000 0.866 395 A CB 1.237 20.349 19.000 0.187 0.000 1.329 395 A HN 0.345 nan 8.150 nan 0.000 0.477 396 S N -0.299 115.521 115.700 0.200 0.000 2.608 396 S HA 0.224 4.782 4.470 0.147 0.000 0.261 396 S C 1.221 175.937 174.600 0.193 0.000 1.314 396 S CA 0.311 58.628 58.200 0.194 0.000 0.992 396 S CB 0.693 64.016 63.200 0.205 0.000 0.935 396 S HN 1.726 nan 8.310 nan 0.000 0.564 397 S N 0.800 116.573 115.700 0.122 0.000 2.500 397 S HA -0.088 4.470 4.470 0.147 0.000 0.239 397 S C 1.467 176.105 174.600 0.064 0.000 0.989 397 S CA 0.493 58.751 58.200 0.097 0.000 0.951 397 S CB -0.565 62.683 63.200 0.079 0.000 0.759 397 S HN 0.771 nan 8.310 nan 0.000 0.523 398 R N -0.381 120.132 120.500 0.022 0.000 2.323 398 R HA 0.189 4.617 4.340 0.147 0.000 0.198 398 R C -0.513 175.570 176.300 -0.361 0.000 0.988 398 R CA 0.358 56.376 56.100 -0.137 0.000 1.041 398 R CB -0.077 30.094 30.300 -0.215 0.000 0.926 398 R HN 0.493 nan 8.270 nan 0.000 0.476 399 Y N -0.302 119.844 120.300 -0.256 0.000 2.420 399 Y HA 0.377 5.015 4.550 0.147 0.000 0.334 399 Y C 0.262 175.888 175.900 -0.456 0.000 1.094 399 Y CA -1.149 56.602 58.100 -0.582 0.000 1.126 399 Y CB 1.804 39.578 38.460 -1.142 0.000 1.217 399 Y HN -0.279 nan 8.280 nan 0.000 0.462 400 V N 0.159 119.840 119.914 -0.389 0.000 2.962 400 V HA 0.665 4.873 4.120 0.147 0.000 0.313 400 V C -1.011 174.983 176.094 -0.166 0.000 1.099 400 V CA -1.374 60.776 62.300 -0.250 0.000 0.971 400 V CB 2.076 33.654 31.823 -0.408 0.000 1.028 400 V HN 0.819 nan 8.190 nan 0.000 0.430 401 R N 2.395 122.928 120.500 0.055 0.000 2.294 401 R HA 0.728 5.156 4.340 0.147 0.000 0.319 401 R C -1.427 174.922 176.300 0.083 0.000 0.984 401 R CA -0.722 55.459 56.100 0.134 0.000 0.861 401 R CB 1.308 31.605 30.300 -0.005 0.000 1.104 401 R HN 0.887 nan 8.270 nan 0.000 0.451 402 L N 2.844 124.151 121.223 0.139 0.000 2.305 402 L HA 0.313 4.741 4.340 0.147 0.000 0.284 402 L C 0.213 177.278 176.870 0.325 0.000 1.013 402 L CA -0.689 54.250 54.840 0.164 0.000 0.819 402 L CB 1.825 43.947 42.059 0.104 0.000 1.227 402 L HN 0.561 nan 8.230 nan 0.000 0.417 403 S N 3.280 119.184 115.700 0.340 0.000 2.481 403 S HA 0.342 4.900 4.470 0.147 0.000 0.276 403 S C 0.754 175.490 174.600 0.226 0.000 1.247 403 S CA -0.506 57.907 58.200 0.356 0.000 1.053 403 S CB 0.360 63.762 63.200 0.337 0.000 0.925 403 S HN 0.589 nan 8.310 nan 0.000 0.491 404 L N 5.882 127.168 121.223 0.105 0.000 2.700 404 L HA 0.301 4.729 4.340 0.147 0.000 0.234 404 L C 1.058 177.878 176.870 -0.084 0.000 1.156 404 L CA 0.116 55.000 54.840 0.072 0.000 0.946 404 L CB -0.279 41.808 42.059 0.047 0.000 1.216 404 L HN 0.769 nan 8.230 nan 0.000 0.493 405 I N -4.548 116.013 120.570 -0.014 0.000 4.009 405 I HA 0.240 4.498 4.170 0.147 0.000 0.331 405 I C 0.767 177.047 176.117 0.272 0.000 1.462 405 I CA -0.369 60.943 61.300 0.020 0.000 1.117 405 I CB 0.087 38.185 38.000 0.163 0.000 1.091 405 I HN -0.012 nan 8.210 nan 0.000 0.410 406 K N 1.681 122.214 120.400 0.220 0.000 2.761 406 K HA 0.344 4.752 4.320 0.147 0.000 0.286 406 K C 0.621 177.376 176.600 0.259 0.000 1.019 406 K CA -0.035 56.401 56.287 0.249 0.000 1.070 406 K CB 0.285 32.919 32.500 0.224 0.000 1.387 406 K HN 0.255 nan 8.250 nan 0.000 0.509 407 T N -1.398 113.294 114.554 0.230 0.000 2.802 407 T HA -0.063 4.375 4.350 0.147 0.000 0.305 407 T C 1.192 176.023 174.700 0.219 0.000 1.053 407 T CA -0.324 61.903 62.100 0.211 0.000 1.058 407 T CB 0.974 69.945 68.868 0.170 0.000 0.988 407 T HN 0.499 nan 8.240 nan 0.000 0.539 408 Q N 0.532 120.445 119.800 0.188 0.000 2.152 408 Q HA -0.167 4.261 4.340 0.147 0.000 0.206 408 Q C 1.637 177.771 176.000 0.224 0.000 0.985 408 Q CA 2.183 58.103 55.803 0.195 0.000 0.863 408 Q CB -0.660 28.156 28.738 0.131 0.000 0.904 408 Q HN 0.793 nan 8.270 nan 0.000 0.422 409 D N 0.205 120.722 120.400 0.195 0.000 2.117 409 D HA -0.153 4.575 4.640 0.147 0.000 0.197 409 D C 1.327 177.756 176.300 0.216 0.000 0.987 409 D CA 1.387 55.516 54.000 0.215 0.000 0.829 409 D CB -0.274 40.660 40.800 0.224 0.000 0.961 409 D HN 0.407 nan 8.370 nan 0.000 0.460 410 D N -0.158 120.375 120.400 0.222 0.000 2.117 410 D HA -0.152 4.576 4.640 0.147 0.000 0.197 410 D C 1.958 178.385 176.300 0.213 0.000 0.987 410 D CA 0.492 54.619 54.000 0.212 0.000 0.829 410 D CB -0.325 40.606 40.800 0.220 0.000 0.961 410 D HN 0.174 nan 8.370 nan 0.000 0.460 411 F N 2.272 122.286 119.950 0.107 0.000 2.134 411 F HA -0.180 4.435 4.527 0.147 0.000 0.299 411 F C 1.819 177.665 175.800 0.076 0.000 1.097 411 F CA 1.338 59.388 58.000 0.082 0.000 1.264 411 F CB -0.073 38.960 39.000 0.054 0.000 1.001 411 F HN -0.217 nan 8.300 nan 0.000 0.479 412 D N 0.003 120.451 120.400 0.081 0.000 2.123 412 D HA -0.212 4.516 4.640 0.147 0.000 0.196 412 D C 2.217 178.484 176.300 -0.056 0.000 0.992 412 D CA 1.543 55.537 54.000 -0.010 0.000 0.833 412 D CB -0.530 40.323 40.800 0.088 0.000 0.954 412 D HN 0.471 nan 8.370 nan 0.000 0.455 413 Q N -0.225 119.568 119.800 -0.011 0.000 2.084 413 Q HA -0.113 4.315 4.340 0.147 0.000 0.202 413 Q C 2.210 178.219 176.000 0.015 0.000 0.978 413 Q CA 0.558 56.338 55.803 -0.038 0.000 0.844 413 Q CB -0.178 28.593 28.738 0.055 0.000 0.898 413 Q HN 0.185 nan 8.270 nan 0.000 0.426 414 L N 0.354 121.583 121.223 0.010 0.000 1.990 414 L HA -0.226 4.202 4.340 0.147 0.000 0.213 414 L C 2.082 178.899 176.870 -0.088 0.000 1.072 414 L CA 1.894 56.736 54.840 0.003 0.000 0.755 414 L CB -0.465 41.551 42.059 -0.070 0.000 0.889 414 L HN 0.256 nan 8.230 nan 0.000 0.432 415 M N -1.745 117.691 119.600 -0.274 0.000 2.117 415 M HA -0.228 4.340 4.480 0.147 0.000 0.262 415 M C 2.375 178.591 176.300 -0.140 0.000 1.065 415 M CA 1.720 56.849 55.300 -0.284 0.000 1.114 415 M CB -1.334 31.011 32.600 -0.425 0.000 1.361 415 M HN 0.451 nan 8.290 nan 0.000 0.408 416 Y N 0.245 120.407 120.300 -0.231 0.000 2.070 416 Y HA -0.313 4.325 4.550 0.147 0.000 0.280 416 Y C 2.218 177.990 175.900 -0.213 0.000 1.148 416 Y CA 1.958 59.902 58.100 -0.260 0.000 1.125 416 Y CB -0.531 37.688 38.460 -0.401 0.000 0.975 416 Y HN 0.095 nan 8.280 nan 0.000 0.492 417 Y N -0.739 119.637 120.300 0.127 0.000 2.242 417 Y HA -0.179 4.459 4.550 0.146 0.000 0.291 417 Y C 2.238 178.062 175.900 -0.126 0.000 1.137 417 Y CA 1.168 59.278 58.100 0.018 0.000 1.181 417 Y CB -0.899 37.596 38.460 0.058 0.000 0.989 417 Y HN 0.257 nan 8.280 nan 0.000 0.527 418 L N 0.511 121.745 121.223 0.017 0.000 2.141 418 L HA -0.150 4.278 4.340 0.147 0.000 0.209 418 L C 1.947 178.756 176.870 -0.102 0.000 1.094 418 L CA 1.685 56.470 54.840 -0.092 0.000 0.763 418 L CB -0.553 41.451 42.059 -0.092 0.000 0.908 418 L HN 0.013 nan 8.230 nan 0.000 0.437 419 K N -0.414 119.908 120.400 -0.131 0.000 2.063 419 K HA -0.167 4.241 4.320 0.147 0.000 0.208 419 K C 1.700 178.226 176.600 -0.124 0.000 1.048 419 K CA 1.657 57.860 56.287 -0.139 0.000 0.928 419 K CB -0.249 32.129 32.500 -0.202 0.000 0.713 419 K HN 0.351 nan 8.250 nan 0.000 0.442 420 D N 0.459 120.771 120.400 -0.147 0.000 2.144 420 D HA -0.132 4.596 4.640 0.147 0.000 0.200 420 D C 1.820 178.085 176.300 -0.058 0.000 0.978 420 D CA 1.267 55.206 54.000 -0.101 0.000 0.833 420 D CB -0.055 40.695 40.800 -0.084 0.000 0.961 420 D HN 0.236 nan 8.370 nan 0.000 0.470 421 M N -0.006 119.559 119.600 -0.058 0.000 2.200 421 M HA -0.089 4.479 4.480 0.147 0.000 0.265 421 M C 2.299 178.607 176.300 0.013 0.000 1.066 421 M CA 0.659 55.940 55.300 -0.032 0.000 1.127 421 M CB -0.009 32.535 32.600 -0.093 0.000 1.379 421 M HN -0.141 nan 8.290 nan 0.000 0.420 422 V N 1.440 121.381 119.914 0.045 0.000 2.407 422 V HA -0.246 3.962 4.120 0.147 0.000 0.248 422 V C 2.015 178.082 176.094 -0.045 0.000 1.055 422 V CA 2.060 64.379 62.300 0.032 0.000 1.049 422 V CB -0.753 31.100 31.823 0.049 0.000 0.662 422 V HN 0.555 nan 8.190 nan 0.000 0.455 423 K N 0.619 121.005 120.400 -0.025 0.000 2.410 423 K HA 0.427 4.835 4.320 0.147 0.000 0.200 423 K C 0.556 177.173 176.600 0.029 0.000 1.023 423 K CA 0.366 56.652 56.287 -0.002 0.000 1.149 423 K CB 0.233 32.721 32.500 -0.019 0.000 0.859 423 K HN 0.301 nan 8.250 nan 0.000 0.514 424 A N 1.586 124.429 122.820 0.038 0.000 2.425 424 A HA 0.217 4.625 4.320 0.147 0.000 0.242 424 A C -0.433 177.282 177.584 0.218 0.000 1.077 424 A CA -0.327 51.769 52.037 0.098 0.000 0.781 424 A CB 0.378 19.430 19.000 0.086 0.000 1.020 424 A HN 0.341 nan 8.150 nan 0.000 0.494 425 K N 1.129 121.611 120.400 0.137 0.000 2.172 425 K HA 0.248 4.656 4.320 0.147 0.000 0.276 425 K C 0.341 176.934 176.600 -0.011 0.000 1.013 425 K CA -0.251 56.076 56.287 0.066 0.000 0.913 425 K CB 0.553 33.052 32.500 -0.002 0.000 1.055 425 K HN 0.687 nan 8.250 nan 0.000 0.461 426 R N 3.523 123.833 120.500 -0.317 0.000 2.643 426 R HA 0.056 4.484 4.340 0.147 0.000 0.270 426 R C -0.246 175.875 176.300 -0.298 0.000 1.061 426 R CA 0.431 56.148 56.100 -0.638 0.000 1.107 426 R CB 0.396 30.050 30.300 -1.077 0.000 0.999 426 R HN 0.742 nan 8.270 nan 0.000 0.460 427 K N 0.000 120.262 120.400 -0.230 0.000 2.780 427 K HA 0.000 4.408 4.320 0.147 0.000 0.191 427 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 427 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 427 K HN 0.000 nan 8.250 nan 0.000 0.543