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 7aat_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.284 174.600 -0.527 0.000 1.055 3 S CA 0.000 57.872 58.200 -0.546 0.000 1.107 3 S CB 0.000 62.750 63.200 -0.750 0.000 0.593 4 S N 0.386 115.772 115.700 -0.523 0.000 3.697 4 S HA 0.256 4.875 4.470 0.250 0.000 0.207 4 S C 0.313 174.705 174.600 -0.347 0.000 1.459 4 S CA -0.617 57.400 58.200 -0.304 0.000 1.122 4 S CB -1.494 61.590 63.200 -0.193 0.000 1.311 4 S HN 0.628 nan 8.310 nan 0.000 0.487 5 W N 0.206 121.258 121.300 -0.413 0.000 2.418 5 W HA 0.167 4.977 4.660 0.250 0.000 0.292 5 W C 0.922 177.043 176.519 -0.662 0.000 1.213 5 W CA -0.361 56.503 57.345 -0.802 0.000 1.283 5 W CB -0.147 28.375 29.460 -1.565 0.000 1.119 5 W HN 0.628 nan 8.180 nan 0.000 0.542 6 W N 0.209 121.713 121.300 0.340 0.000 3.102 6 W HA 0.144 4.954 4.660 0.251 0.000 0.401 6 W C 2.134 178.694 176.519 0.068 0.000 1.070 6 W CA 0.221 57.657 57.345 0.152 0.000 1.921 6 W CB -0.586 28.927 29.460 0.087 0.000 1.118 6 W HN -0.229 nan 8.180 nan 0.000 0.647 7 S N 0.051 115.927 115.700 0.294 0.000 2.419 7 S HA -0.292 4.327 4.470 0.250 0.000 0.233 7 S C 1.364 176.081 174.600 0.195 0.000 1.016 7 S CA 1.719 60.037 58.200 0.197 0.000 0.974 7 S CB -0.954 62.318 63.200 0.120 0.000 0.786 7 S HN 0.668 nan 8.310 nan 0.000 0.492 8 H N -0.293 118.848 119.070 0.119 0.000 2.539 8 H HA 0.530 5.236 4.556 0.250 0.000 0.267 8 H C -0.019 175.380 175.328 0.118 0.000 0.982 8 H CA -0.210 55.898 56.048 0.100 0.000 1.146 8 H CB -0.317 29.498 29.762 0.089 0.000 1.382 8 H HN 0.199 nan 8.280 nan 0.000 0.577 9 V N 2.622 122.355 119.914 -0.302 0.000 2.439 9 V HA 0.015 4.285 4.120 0.250 0.000 0.271 9 V C 0.277 176.337 176.094 -0.056 0.000 1.040 9 V CA -0.131 62.049 62.300 -0.199 0.000 1.002 9 V CB 0.623 32.362 31.823 -0.139 0.000 1.000 9 V HN 0.490 nan 8.190 nan 0.000 0.477 10 E N 3.465 123.646 120.200 -0.033 0.000 2.319 10 E HA 0.372 4.872 4.350 0.250 0.000 0.268 10 E C -0.125 176.466 176.600 -0.016 0.000 1.050 10 E CA -0.933 55.463 56.400 -0.007 0.000 0.878 10 E CB 1.336 31.040 29.700 0.008 0.000 1.066 10 E HN 0.609 nan 8.360 nan 0.000 0.406 11 M N 1.819 121.415 119.600 -0.008 0.000 2.238 11 M HA 0.153 4.782 4.480 0.250 0.000 0.350 11 M C 0.086 176.379 176.300 -0.012 0.000 1.321 11 M CA 0.289 55.582 55.300 -0.012 0.000 1.097 11 M CB 0.584 33.182 32.600 -0.004 0.000 1.713 11 M HN 0.486 nan 8.290 nan 0.000 0.455 12 G N 5.164 113.952 108.800 -0.019 0.000 2.539 12 G HA2 0.556 4.666 3.960 0.250 0.000 0.258 12 G HA3 0.556 4.666 3.960 0.250 0.000 0.258 12 G C -2.507 172.385 174.900 -0.013 0.000 1.202 12 G CA -1.197 43.892 45.100 -0.019 0.000 0.851 12 G HN 0.673 nan 8.290 nan 0.000 0.556 13 P HA 0.251 nan 4.420 nan 0.000 0.269 13 P C -2.210 175.084 177.300 -0.009 0.000 1.209 13 P CA -0.852 62.243 63.100 -0.008 0.000 0.776 13 P CB -0.008 31.687 31.700 -0.008 0.000 0.876 14 P HA 0.240 nan 4.420 nan 0.000 0.277 14 P C -0.847 176.453 177.300 0.001 0.000 1.240 14 P CA -0.182 62.919 63.100 0.000 0.000 0.798 14 P CB 0.446 32.150 31.700 0.006 0.000 0.979 15 D N 1.838 122.239 120.400 0.002 0.000 2.316 15 D HA 0.165 4.955 4.640 0.250 0.000 0.245 15 D C -1.504 174.805 176.300 0.016 0.000 1.171 15 D CA -2.130 51.873 54.000 0.005 0.000 0.856 15 D CB 0.777 41.579 40.800 0.002 0.000 1.090 15 D HN 0.075 nan 8.370 nan 0.000 0.476 16 P HA -0.118 nan 4.420 nan 0.000 0.215 16 P C 1.671 178.995 177.300 0.041 0.000 1.153 16 P CA 0.823 63.940 63.100 0.029 0.000 0.853 16 P CB 0.320 32.035 31.700 0.025 0.000 0.788 17 I N -0.682 119.911 120.570 0.039 0.000 2.163 17 I HA -0.232 4.088 4.170 0.250 0.000 0.243 17 I C 2.500 178.646 176.117 0.047 0.000 1.085 17 I CA 1.270 62.600 61.300 0.050 0.000 1.347 17 I CB -0.615 37.419 38.000 0.056 0.000 1.044 17 I HN -0.082 nan 8.210 nan 0.000 0.408 18 L N 0.780 122.025 121.223 0.037 0.000 2.042 18 L HA -0.145 4.345 4.340 0.250 0.000 0.210 18 L C 2.411 179.303 176.870 0.037 0.000 1.076 18 L CA 2.025 56.884 54.840 0.032 0.000 0.749 18 L CB -0.860 41.212 42.059 0.023 0.000 0.893 18 L HN 0.240 nan 8.230 nan 0.000 0.432 19 G N -0.430 108.395 108.800 0.041 0.000 2.469 19 G HA2 -0.241 3.869 3.960 0.250 0.000 0.220 19 G HA3 -0.241 3.869 3.960 0.250 0.000 0.220 19 G C 1.468 176.411 174.900 0.073 0.000 1.136 19 G CA 1.097 46.227 45.100 0.050 0.000 0.759 19 G HN 0.351 nan 8.290 nan 0.000 0.562 20 V N 0.327 120.294 119.914 0.088 0.000 2.453 20 V HA -0.130 4.140 4.120 0.250 0.000 0.247 20 V C 3.035 179.184 176.094 0.092 0.000 1.048 20 V CA 2.240 64.624 62.300 0.139 0.000 1.049 20 V CB -0.406 31.505 31.823 0.147 0.000 0.672 20 V HN 0.522 nan 8.190 nan 0.000 0.457 21 T N -0.479 114.107 114.554 0.053 0.000 2.821 21 T HA -0.186 4.314 4.350 0.250 0.000 0.267 21 T C 1.722 176.461 174.700 0.064 0.000 1.046 21 T CA 1.867 63.994 62.100 0.044 0.000 1.139 21 T CB -0.143 68.737 68.868 0.020 0.000 0.871 21 T HN 0.659 nan 8.240 nan 0.000 0.454 22 E N 0.751 120.971 120.200 0.032 0.000 2.072 22 E HA 0.026 4.526 4.350 0.250 0.000 0.191 22 E C 2.598 179.178 176.600 -0.035 0.000 0.985 22 E CA 0.989 57.394 56.400 0.009 0.000 0.801 22 E CB -0.279 29.429 29.700 0.013 0.000 0.750 22 E HN 0.597 nan 8.360 nan 0.000 0.452 23 A N 1.294 124.092 122.820 -0.037 0.000 1.902 23 A HA -0.194 4.275 4.320 0.250 0.000 0.217 23 A C 2.021 179.369 177.584 -0.394 0.000 1.181 23 A CA 1.205 53.196 52.037 -0.078 0.000 0.623 23 A CB -0.812 18.261 19.000 0.120 0.000 0.818 23 A HN 0.362 nan 8.150 nan 0.000 0.443 24 F N 0.773 120.237 119.950 -0.810 0.000 2.091 24 F HA -0.220 4.458 4.527 0.253 0.000 0.299 24 F C 2.103 177.649 175.800 -0.423 0.000 1.103 24 F CA 2.394 59.782 58.000 -1.019 0.000 1.228 24 F CB -0.265 38.334 39.000 -0.669 0.000 0.984 24 F HN 0.126 nan 8.300 nan 0.000 0.477 25 K N -0.055 120.170 120.400 -0.292 0.000 2.103 25 K HA -0.165 4.305 4.320 0.250 0.000 0.207 25 K C 2.245 178.684 176.600 -0.268 0.000 1.048 25 K CA 1.638 57.765 56.287 -0.266 0.000 0.930 25 K CB -0.156 32.311 32.500 -0.055 0.000 0.716 25 K HN 0.297 nan 8.250 nan 0.000 0.444 26 R N 0.842 121.217 120.500 -0.208 0.000 2.075 26 R HA -0.059 4.431 4.340 0.250 0.000 0.232 26 R C 0.545 176.754 176.300 -0.152 0.000 1.126 26 R CA 0.512 56.529 56.100 -0.137 0.000 0.963 26 R CB -0.378 29.877 30.300 -0.075 0.000 0.858 26 R HN 0.209 nan 8.270 nan 0.000 0.435 27 D N 0.852 121.134 120.400 -0.196 0.000 2.586 27 D HA -0.085 4.705 4.640 0.250 0.000 0.234 27 D C 0.752 176.963 176.300 -0.149 0.000 1.132 27 D CA 0.690 54.612 54.000 -0.130 0.000 0.860 27 D CB 1.081 41.824 40.800 -0.095 0.000 1.159 27 D HN 0.255 nan 8.370 nan 0.000 0.490 28 T N 0.347 114.855 114.554 -0.077 0.000 3.060 28 T HA -0.009 4.491 4.350 0.250 0.000 0.249 28 T C 0.863 175.533 174.700 -0.051 0.000 1.079 28 T CA -0.637 61.421 62.100 -0.071 0.000 1.013 28 T CB 0.049 68.888 68.868 -0.048 0.000 0.975 28 T HN 0.233 nan 8.240 nan 0.000 0.518 29 N N 2.868 121.551 118.700 -0.027 0.000 2.452 29 N HA 0.046 4.936 4.740 0.250 0.000 0.266 29 N C 1.309 176.808 175.510 -0.019 0.000 1.175 29 N CA 0.431 53.476 53.050 -0.007 0.000 0.945 29 N CB 1.386 39.894 38.487 0.035 0.000 1.063 29 N HN 0.340 nan 8.380 nan 0.000 0.472 30 S N 3.202 118.884 115.700 -0.031 0.000 2.547 30 S HA -0.040 4.580 4.470 0.250 0.000 0.235 30 S C 1.187 175.774 174.600 -0.021 0.000 0.980 30 S CA 0.802 58.984 58.200 -0.031 0.000 0.941 30 S CB -0.069 63.110 63.200 -0.035 0.000 0.763 30 S HN 0.633 nan 8.310 nan 0.000 0.532 31 K N 1.412 121.794 120.400 -0.031 0.000 2.404 31 K HA 0.115 4.585 4.320 0.250 0.000 0.194 31 K C 0.357 177.031 176.600 0.123 0.000 1.023 31 K CA -0.146 56.099 56.287 -0.070 0.000 1.094 31 K CB 0.152 32.472 32.500 -0.300 0.000 0.841 31 K HN 0.658 nan 8.250 nan 0.000 0.523 32 K N 0.856 121.367 120.400 0.186 0.000 2.469 32 K HA 0.018 4.487 4.320 0.250 0.000 0.274 32 K C -0.334 176.556 176.600 0.482 0.000 0.983 32 K CA 0.558 57.060 56.287 0.360 0.000 0.974 32 K CB 0.514 33.166 32.500 0.254 0.000 0.913 32 K HN -0.113 nan 8.250 nan 0.000 0.493 33 M N 2.120 122.062 119.600 0.570 0.000 2.393 33 M HA 0.178 4.808 4.480 0.250 0.000 0.299 33 M C -0.996 175.485 176.300 0.303 0.000 1.103 33 M CA -0.929 54.602 55.300 0.386 0.000 0.910 33 M CB 2.228 34.980 32.600 0.253 0.000 1.659 33 M HN 0.667 nan 8.290 nan 0.000 0.445 34 N N 3.393 122.001 118.700 -0.153 0.000 2.558 34 N HA 0.402 5.292 4.740 0.250 0.000 0.242 34 N C -0.868 174.527 175.510 -0.191 0.000 0.979 34 N CA -0.251 52.504 53.050 -0.492 0.000 0.931 34 N CB 0.574 38.181 38.487 -1.466 0.000 1.122 34 N HN 0.754 nan 8.380 nan 0.000 0.508 35 L N 1.935 123.134 121.223 -0.039 0.000 2.872 35 L HA 0.409 4.898 4.340 0.250 0.000 0.245 35 L C 1.484 178.381 176.870 0.045 0.000 1.211 35 L CA -0.178 54.663 54.840 0.001 0.000 1.013 35 L CB 0.593 42.666 42.059 0.022 0.000 1.326 35 L HN 0.569 nan 8.230 nan 0.000 0.525 36 G N -0.520 108.292 108.800 0.019 0.000 3.159 36 G HA2 0.067 4.177 3.960 0.250 0.000 0.232 36 G HA3 0.067 4.177 3.960 0.250 0.000 0.232 36 G C 0.342 175.279 174.900 0.062 0.000 1.116 36 G CA 0.010 45.149 45.100 0.065 0.000 0.767 36 G HN 0.062 nan 8.290 nan 0.000 0.547 37 V N 1.917 121.832 119.914 0.002 0.000 2.479 37 V HA 0.488 4.758 4.120 0.250 0.000 0.281 37 V C 1.413 177.552 176.094 0.075 0.000 1.031 37 V CA 0.608 62.901 62.300 -0.012 0.000 1.038 37 V CB 1.171 32.932 31.823 -0.103 0.000 0.981 37 V HN 0.132 nan 8.190 nan 0.000 0.478 38 G N 5.089 113.956 108.800 0.112 0.000 3.262 38 G HA2 0.534 4.644 3.960 0.250 0.000 0.228 38 G HA3 0.534 4.644 3.960 0.250 0.000 0.228 38 G C 0.262 175.233 174.900 0.118 0.000 1.197 38 G CA 0.552 45.780 45.100 0.213 0.000 0.819 38 G HN 1.144 nan 8.290 nan 0.000 0.531 39 A N -0.692 122.126 122.820 -0.004 0.000 2.515 39 A HA 0.643 5.113 4.320 0.250 0.000 0.296 39 A C -1.277 176.347 177.584 0.066 0.000 1.094 39 A CA -0.895 51.097 52.037 -0.076 0.000 0.718 39 A CB 1.222 19.900 19.000 -0.537 0.000 1.307 39 A HN 0.181 nan 8.150 nan 0.000 0.408 40 Y N 1.434 121.811 120.300 0.129 0.000 2.497 40 Y HA 0.476 5.177 4.550 0.252 0.000 0.334 40 Y C 0.286 176.261 175.900 0.125 0.000 1.199 40 Y CA 0.674 58.908 58.100 0.223 0.000 1.425 40 Y CB 0.497 39.221 38.460 0.441 0.000 1.291 40 Y HN 0.590 nan 8.280 nan 0.000 0.562 41 R N 3.973 124.079 120.500 -0.656 0.000 2.744 41 R HA 0.222 4.712 4.340 0.250 0.000 0.279 41 R C -0.830 174.956 176.300 -0.857 0.000 0.977 41 R CA -0.911 54.894 56.100 -0.491 0.000 0.906 41 R CB 1.275 31.412 30.300 -0.272 0.000 1.197 41 R HN 0.882 nan 8.270 nan 0.000 0.463 42 D N -0.517 119.633 120.400 -0.417 0.000 2.447 42 D HA -0.002 4.787 4.640 0.250 0.000 0.265 42 D C 0.500 176.670 176.300 -0.217 0.000 1.250 42 D CA -0.359 53.452 54.000 -0.315 0.000 1.046 42 D CB 0.428 41.147 40.800 -0.135 0.000 1.095 42 D HN 0.394 nan 8.370 nan 0.000 0.555 43 D N -1.797 118.524 120.400 -0.133 0.000 2.309 43 D HA -0.114 4.676 4.640 0.250 0.000 0.212 43 D C 0.664 176.930 176.300 -0.057 0.000 0.968 43 D CA 0.995 54.945 54.000 -0.084 0.000 0.882 43 D CB -0.230 40.537 40.800 -0.056 0.000 0.918 43 D HN 0.437 nan 8.370 nan 0.000 0.503 44 N N -1.304 117.367 118.700 -0.048 0.000 2.270 44 N HA 0.209 5.099 4.740 0.250 0.000 0.198 44 N C 0.795 176.293 175.510 -0.020 0.000 1.117 44 N CA 0.339 53.377 53.050 -0.021 0.000 0.845 44 N CB 1.015 39.502 38.487 -0.000 0.000 0.980 44 N HN 0.106 nan 8.380 nan 0.000 0.486 45 G N 1.155 109.923 108.800 -0.054 0.000 2.176 45 G HA2 -0.307 3.803 3.960 0.250 0.000 0.252 45 G HA3 -0.307 3.803 3.960 0.250 0.000 0.252 45 G C -0.157 174.720 174.900 -0.039 0.000 1.024 45 G CA 0.232 45.299 45.100 -0.056 0.000 0.755 45 G HN 0.269 nan 8.290 nan 0.000 0.507 46 K N -0.010 120.372 120.400 -0.030 0.000 2.221 46 K HA 0.535 5.005 4.320 0.250 0.000 0.243 46 K C -2.599 174.024 176.600 0.038 0.000 0.968 46 K CA -2.362 53.932 56.287 0.013 0.000 0.846 46 K CB 1.875 34.401 32.500 0.044 0.000 1.141 46 K HN -0.068 nan 8.250 nan 0.000 0.434 47 P HA -0.069 nan 4.420 nan 0.000 0.269 47 P C -1.528 175.917 177.300 0.241 0.000 1.209 47 P CA 0.175 63.342 63.100 0.112 0.000 0.776 47 P CB 0.245 31.982 31.700 0.063 0.000 0.876 48 Y N 3.168 123.577 120.300 0.183 0.000 2.326 48 Y HA 0.442 5.140 4.550 0.247 0.000 0.329 48 Y C -1.232 174.805 175.900 0.228 0.000 0.973 48 Y CA -0.948 57.288 58.100 0.227 0.000 1.162 48 Y CB 1.077 39.752 38.460 0.358 0.000 1.147 48 Y HN 0.025 nan 8.280 nan 0.000 0.456 49 V N 7.788 127.551 119.914 -0.253 0.000 2.364 49 V HA 0.225 4.495 4.120 0.250 0.000 0.272 49 V C -0.089 175.664 176.094 -0.568 0.000 1.036 49 V CA -0.755 61.389 62.300 -0.260 0.000 0.880 49 V CB 0.692 32.455 31.823 -0.099 0.000 0.991 49 V HN 0.613 nan 8.190 nan 0.000 0.460 50 L N 4.763 125.697 121.223 -0.482 0.000 2.483 50 L HA 0.159 4.649 4.340 0.250 0.000 0.275 50 L C 1.778 178.551 176.870 -0.163 0.000 1.220 50 L CA 0.651 55.269 54.840 -0.370 0.000 0.833 50 L CB -0.012 42.013 42.059 -0.058 0.000 1.102 50 L HN 0.523 nan 8.230 nan 0.000 0.490 51 N N 0.843 119.506 118.700 -0.060 0.000 2.166 51 N HA -0.156 4.734 4.740 0.250 0.000 0.186 51 N C 1.758 177.276 175.510 0.013 0.000 1.019 51 N CA 1.683 54.734 53.050 0.002 0.000 0.856 51 N CB -0.284 38.237 38.487 0.058 0.000 0.993 51 N HN 0.922 nan 8.380 nan 0.000 0.426 52 C N -0.722 118.603 119.300 0.042 0.000 2.432 52 C HA 0.121 4.730 4.460 0.250 0.000 0.282 52 C C 2.649 177.634 174.990 -0.007 0.000 1.388 52 C CA -0.186 58.859 59.018 0.044 0.000 1.777 52 C CB -1.206 26.601 27.740 0.111 0.000 1.882 52 C HN 0.072 nan 8.230 nan 0.000 0.520 53 V N 1.372 121.268 119.914 -0.030 0.000 2.379 53 V HA -0.096 4.174 4.120 0.250 0.000 0.245 53 V C 3.081 179.144 176.094 -0.052 0.000 1.044 53 V CA 1.722 63.985 62.300 -0.062 0.000 1.036 53 V CB -0.667 31.110 31.823 -0.076 0.000 0.664 53 V HN 0.415 nan 8.190 nan 0.000 0.453 54 R N 0.548 121.022 120.500 -0.042 0.000 2.081 54 R HA -0.116 4.374 4.340 0.250 0.000 0.235 54 R C 2.245 178.532 176.300 -0.022 0.000 1.131 54 R CA 1.331 57.413 56.100 -0.031 0.000 0.960 54 R CB -0.544 29.741 30.300 -0.024 0.000 0.856 54 R HN 0.515 nan 8.270 nan 0.000 0.436 55 K N 0.117 120.508 120.400 -0.016 0.000 2.025 55 K HA -0.020 4.449 4.320 0.250 0.000 0.207 55 K C 2.128 178.716 176.600 -0.019 0.000 1.049 55 K CA 1.371 57.652 56.287 -0.010 0.000 0.933 55 K CB -0.157 32.344 32.500 0.002 0.000 0.714 55 K HN 0.113 nan 8.250 nan 0.000 0.438 56 A N 1.534 124.335 122.820 -0.031 0.000 1.902 56 A HA -0.212 4.258 4.320 0.250 0.000 0.217 56 A C 1.934 179.492 177.584 -0.045 0.000 1.181 56 A CA 1.505 53.516 52.037 -0.044 0.000 0.623 56 A CB -0.379 18.580 19.000 -0.069 0.000 0.818 56 A HN 0.289 nan 8.150 nan 0.000 0.443 57 E N -0.423 119.751 120.200 -0.045 0.000 2.077 57 E HA -0.122 4.378 4.350 0.250 0.000 0.193 57 E C 2.345 178.927 176.600 -0.031 0.000 0.989 57 E CA 0.926 57.301 56.400 -0.042 0.000 0.800 57 E CB -0.259 29.418 29.700 -0.039 0.000 0.746 57 E HN 0.615 nan 8.360 nan 0.000 0.452 58 A N 0.843 123.649 122.820 -0.024 0.000 1.902 58 A HA -0.212 4.258 4.320 0.250 0.000 0.217 58 A C 2.116 179.690 177.584 -0.017 0.000 1.181 58 A CA 1.385 53.412 52.037 -0.017 0.000 0.623 58 A CB -0.448 18.545 19.000 -0.012 0.000 0.818 58 A HN 0.191 nan 8.150 nan 0.000 0.443 59 M N -0.891 118.698 119.600 -0.019 0.000 2.159 59 M HA -0.107 4.523 4.480 0.250 0.000 0.263 59 M C 1.992 178.279 176.300 -0.021 0.000 1.063 59 M CA 1.545 56.834 55.300 -0.018 0.000 1.110 59 M CB -0.344 32.244 32.600 -0.019 0.000 1.374 59 M HN 0.456 nan 8.290 nan 0.000 0.411 60 I N -0.583 119.971 120.570 -0.028 0.000 2.202 60 I HA -0.247 4.073 4.170 0.250 0.000 0.242 60 I C 2.560 178.662 176.117 -0.025 0.000 1.091 60 I CA 1.170 62.452 61.300 -0.030 0.000 1.368 60 I CB -0.498 37.478 38.000 -0.040 0.000 1.058 60 I HN 0.258 nan 8.210 nan 0.000 0.410 61 A N 0.782 123.587 122.820 -0.024 0.000 1.865 61 A HA -0.218 4.252 4.320 0.250 0.000 0.217 61 A C 2.555 180.129 177.584 -0.016 0.000 1.191 61 A CA 1.980 54.005 52.037 -0.020 0.000 0.623 61 A CB -1.069 17.920 19.000 -0.018 0.000 0.826 61 A HN 0.423 nan 8.150 nan 0.000 0.444 62 A N -0.229 122.582 122.820 -0.014 0.000 1.948 62 A HA -0.225 4.245 4.320 0.250 0.000 0.220 62 A C 2.022 179.599 177.584 -0.011 0.000 1.177 62 A CA 1.992 54.022 52.037 -0.011 0.000 0.636 62 A CB -0.468 18.527 19.000 -0.010 0.000 0.815 62 A HN 0.582 nan 8.150 nan 0.000 0.449 63 K N -0.674 119.718 120.400 -0.013 0.000 2.459 63 K HA 0.008 4.478 4.320 0.250 0.000 0.193 63 K C -0.162 176.429 176.600 -0.014 0.000 1.030 63 K CA 0.125 56.404 56.287 -0.013 0.000 1.026 63 K CB 0.058 32.550 32.500 -0.014 0.000 0.809 63 K HN 0.247 nan 8.250 nan 0.000 0.504 67 D N 0.916 121.301 120.400 -0.025 0.000 2.433 67 D HA 0.311 5.101 4.640 0.250 0.000 0.255 67 D C -0.291 175.987 176.300 -0.036 0.000 1.226 67 D CA -0.248 53.732 54.000 -0.032 0.000 1.015 67 D CB 0.822 41.602 40.800 -0.033 0.000 1.091 67 D HN 0.576 nan 8.370 nan 0.000 0.527 68 K N -0.646 119.725 120.400 -0.049 0.000 2.726 68 K HA 0.118 4.588 4.320 0.250 0.000 0.209 68 K C -0.449 176.105 176.600 -0.077 0.000 1.082 68 K CA -0.489 55.765 56.287 -0.054 0.000 1.081 68 K CB 0.541 33.008 32.500 -0.055 0.000 0.830 68 K HN 0.343 nan 8.250 nan 0.000 0.470 69 E N 0.529 120.688 120.200 -0.069 0.000 2.418 69 E HA -0.027 4.473 4.350 0.250 0.000 0.261 69 E C -0.116 176.482 176.600 -0.003 0.000 1.070 69 E CA 0.185 56.532 56.400 -0.088 0.000 0.931 69 E CB 0.301 29.969 29.700 -0.052 0.000 0.954 69 E HN 0.025 nan 8.360 nan 0.000 0.439 70 Y N 0.835 121.136 120.300 0.002 0.000 2.712 70 Y HA -0.068 4.632 4.550 0.250 0.000 0.333 70 Y C 1.058 176.964 175.900 0.009 0.000 1.225 70 Y CA 0.287 58.392 58.100 0.008 0.000 1.499 70 Y CB -0.018 38.450 38.460 0.013 0.000 1.288 70 Y HN 0.240 nan 8.280 nan 0.000 0.575 71 L N 5.760 127.098 121.223 0.191 0.000 2.439 71 L HA 0.322 4.812 4.340 0.250 0.000 0.259 71 L C -1.870 175.054 176.870 0.090 0.000 1.129 71 L CA -1.974 52.930 54.840 0.105 0.000 0.803 71 L CB 0.630 42.734 42.059 0.075 0.000 1.161 71 L HN 0.429 nan 8.230 nan 0.000 0.462 72 P HA 0.074 nan 4.420 nan 0.000 0.271 72 P C 0.862 178.185 177.300 0.038 0.000 1.233 72 P CA -0.087 63.039 63.100 0.044 0.000 0.789 72 P CB 0.641 32.367 31.700 0.043 0.000 0.951 73 I N 0.829 121.405 120.570 0.010 0.000 2.151 73 I HA -0.325 3.995 4.170 0.250 0.000 0.243 73 I C 2.100 178.245 176.117 0.046 0.000 1.080 73 I CA 2.215 63.514 61.300 -0.001 0.000 1.339 73 I CB -0.741 37.235 38.000 -0.039 0.000 1.039 73 I HN 0.362 nan 8.210 nan 0.000 0.409 74 A N 0.255 123.106 122.820 0.052 0.000 2.168 74 A HA 0.324 4.794 4.320 0.250 0.000 0.215 74 A C 1.287 178.946 177.584 0.125 0.000 1.152 74 A CA 0.994 53.080 52.037 0.082 0.000 0.716 74 A CB -0.862 18.172 19.000 0.056 0.000 0.794 74 A HN 0.637 nan 8.150 nan 0.000 0.465 75 G N -1.774 107.096 108.800 0.117 0.000 2.610 75 G HA2 0.081 4.191 3.960 0.250 0.000 0.304 75 G HA3 0.081 4.191 3.960 0.250 0.000 0.304 75 G C -0.491 174.483 174.900 0.123 0.000 1.309 75 G CA -0.373 44.806 45.100 0.132 0.000 0.906 75 G HN 1.072 nan 8.290 nan 0.000 0.521 76 L N 1.446 122.746 121.223 0.129 0.000 2.530 76 L HA 0.571 5.061 4.340 0.250 0.000 0.273 76 L C 2.085 179.050 176.870 0.158 0.000 1.141 76 L CA 1.508 56.418 54.840 0.118 0.000 0.905 76 L CB 0.370 42.478 42.059 0.082 0.000 1.202 76 L HN 1.765 nan 8.230 nan 0.000 0.473 77 A N 3.457 126.339 122.820 0.103 0.000 1.948 77 A HA -0.219 4.251 4.320 0.250 0.000 0.220 77 A C 1.776 179.414 177.584 0.090 0.000 1.177 77 A CA 2.009 54.098 52.037 0.087 0.000 0.636 77 A CB -0.525 18.507 19.000 0.054 0.000 0.815 77 A HN 0.845 nan 8.150 nan 0.000 0.449 78 D N -1.604 118.850 120.400 0.090 0.000 2.178 78 D HA -0.085 4.705 4.640 0.250 0.000 0.202 78 D C 1.527 177.881 176.300 0.089 0.000 0.974 78 D CA 1.163 55.208 54.000 0.076 0.000 0.841 78 D CB -0.322 40.513 40.800 0.059 0.000 0.953 78 D HN 0.540 nan 8.370 nan 0.000 0.478 79 F N 1.245 121.181 119.950 -0.024 0.000 2.187 79 F HA -0.143 4.534 4.527 0.250 0.000 0.295 79 F C 2.412 178.210 175.800 -0.002 0.000 1.091 79 F CA 1.896 59.862 58.000 -0.056 0.000 1.308 79 F CB -0.666 38.282 39.000 -0.087 0.000 1.030 79 F HN -0.031 nan 8.300 nan 0.000 0.487 80 T N -1.149 113.369 114.554 -0.060 0.000 2.777 80 T HA -0.175 4.324 4.350 0.250 0.000 0.266 80 T C 2.275 176.942 174.700 -0.055 0.000 1.040 80 T CA 1.286 63.313 62.100 -0.121 0.000 1.141 80 T CB -0.672 68.238 68.868 0.070 0.000 0.868 80 T HN 0.346 nan 8.240 nan 0.000 0.444 81 R N 1.331 121.856 120.500 0.041 0.000 2.073 81 R HA 0.035 4.525 4.340 0.250 0.000 0.234 81 R C 2.789 179.134 176.300 0.075 0.000 1.134 81 R CA 1.493 57.684 56.100 0.151 0.000 0.952 81 R CB -0.850 29.548 30.300 0.163 0.000 0.850 81 R HN 0.506 nan 8.270 nan 0.000 0.433 82 A N 0.081 122.879 122.820 -0.036 0.000 1.933 82 A HA -0.123 4.346 4.320 0.250 0.000 0.218 82 A C 2.206 179.686 177.584 -0.174 0.000 1.175 82 A CA 1.857 53.836 52.037 -0.098 0.000 0.628 82 A CB -0.391 18.549 19.000 -0.100 0.000 0.814 82 A HN 0.413 nan 8.150 nan 0.000 0.444 83 S N -0.230 115.301 115.700 -0.282 0.000 2.368 83 S HA 0.014 4.634 4.470 0.250 0.000 0.224 83 S C 2.311 176.791 174.600 -0.202 0.000 1.029 83 S CA 1.082 59.132 58.200 -0.250 0.000 0.988 83 S CB -0.409 62.531 63.200 -0.435 0.000 0.838 83 S HN 0.790 nan 8.310 nan 0.000 0.462 84 A N 1.375 124.070 122.820 -0.208 0.000 1.898 84 A HA -0.120 4.349 4.320 0.250 0.000 0.216 84 A C 2.019 179.354 177.584 -0.415 0.000 1.181 84 A CA 1.574 53.426 52.037 -0.308 0.000 0.620 84 A CB -0.574 18.135 19.000 -0.486 0.000 0.819 84 A HN 0.574 nan 8.150 nan 0.000 0.442 85 E N -0.555 119.358 120.200 -0.478 0.000 2.077 85 E HA -0.214 4.286 4.350 0.250 0.000 0.193 85 E C 1.910 178.222 176.600 -0.480 0.000 0.989 85 E CA 1.380 57.268 56.400 -0.853 0.000 0.800 85 E CB -0.192 29.054 29.700 -0.756 0.000 0.746 85 E HN 0.457 nan 8.360 nan 0.000 0.452 86 L N 0.731 121.793 121.223 -0.267 0.000 2.017 86 L HA -0.133 4.357 4.340 0.250 0.000 0.208 86 L C 2.219 178.997 176.870 -0.154 0.000 1.073 86 L CA 2.300 57.062 54.840 -0.129 0.000 0.745 86 L CB -0.667 41.393 42.059 0.002 0.000 0.894 86 L HN 0.166 nan 8.230 nan 0.000 0.432 87 A N -0.697 122.006 122.820 -0.196 0.000 1.854 87 A HA -0.082 4.388 4.320 0.250 0.000 0.214 87 A C 2.193 179.636 177.584 -0.235 0.000 1.192 87 A CA 1.842 53.757 52.037 -0.204 0.000 0.611 87 A CB -0.815 18.059 19.000 -0.210 0.000 0.832 87 A HN 0.480 nan 8.150 nan 0.000 0.442 88 L N -1.397 119.658 121.223 -0.280 0.000 2.131 88 L HA 0.275 4.765 4.340 0.250 0.000 0.206 88 L C 1.240 177.965 176.870 -0.243 0.000 1.087 88 L CA 0.545 55.229 54.840 -0.259 0.000 0.767 88 L CB -0.878 41.037 42.059 -0.240 0.000 0.917 88 L HN 0.637 nan 8.230 nan 0.000 0.441 89 G N 0.363 108.980 108.800 -0.304 0.000 2.784 89 G HA2 -0.148 3.961 3.960 0.250 0.000 0.686 89 G HA3 -0.148 3.961 3.960 0.250 0.000 0.686 89 G C 0.205 174.907 174.900 -0.331 0.000 1.156 89 G CA -0.160 44.791 45.100 -0.248 0.000 0.757 89 G HN 0.334 nan 8.290 nan 0.000 0.642 90 E N 0.857 120.888 120.200 -0.282 0.000 2.085 90 E HA -0.149 4.351 4.350 0.250 0.000 0.194 90 E C 1.608 178.186 176.600 -0.036 0.000 0.994 90 E CA 1.364 57.617 56.400 -0.245 0.000 0.801 90 E CB -0.007 29.620 29.700 -0.121 0.000 0.743 90 E HN 0.412 nan 8.360 nan 0.000 0.453 91 N N 0.918 119.603 118.700 -0.025 0.000 2.314 91 N HA 0.007 4.897 4.740 0.250 0.000 0.200 91 N C -0.067 175.462 175.510 0.032 0.000 1.135 91 N CA 0.112 53.178 53.050 0.027 0.000 0.835 91 N CB 0.659 39.154 38.487 0.015 0.000 0.989 91 N HN -0.000 nan 8.380 nan 0.000 0.478 92 S N 1.126 116.840 115.700 0.023 0.000 2.549 92 S HA -0.039 4.581 4.470 0.250 0.000 0.286 92 S C 1.425 176.073 174.600 0.079 0.000 1.314 92 S CA -0.340 57.872 58.200 0.020 0.000 1.062 92 S CB 1.253 64.445 63.200 -0.012 0.000 0.865 92 S HN 0.215 nan 8.310 nan 0.000 0.498 93 E N 4.402 124.625 120.200 0.037 0.000 2.110 93 E HA -0.145 4.355 4.350 0.250 0.000 0.193 93 E C 1.968 178.602 176.600 0.056 0.000 0.988 93 E CA 1.486 57.908 56.400 0.038 0.000 0.804 93 E CB -0.561 29.145 29.700 0.010 0.000 0.745 93 E HN 0.814 nan 8.360 nan 0.000 0.458 94 A N 0.425 123.281 122.820 0.060 0.000 1.933 94 A HA -0.162 4.308 4.320 0.250 0.000 0.218 94 A C 2.080 179.769 177.584 0.176 0.000 1.175 94 A CA 1.363 53.451 52.037 0.086 0.000 0.628 94 A CB -0.855 18.173 19.000 0.047 0.000 0.814 94 A HN 0.424 nan 8.150 nan 0.000 0.444 95 F N 0.383 120.331 119.950 -0.004 0.000 2.118 95 F HA -0.003 4.678 4.527 0.255 0.000 0.293 95 F C 2.172 178.035 175.800 0.106 0.000 1.102 95 F CA 1.826 59.823 58.000 -0.006 0.000 1.247 95 F CB -0.137 38.771 39.000 -0.153 0.000 1.017 95 F HN 0.050 nan 8.300 nan 0.000 0.475 96 K N -0.065 120.372 120.400 0.061 0.000 2.097 96 K HA -0.138 4.332 4.320 0.250 0.000 0.206 96 K C 2.162 178.714 176.600 -0.080 0.000 1.049 96 K CA 1.574 57.839 56.287 -0.037 0.000 0.933 96 K CB -0.433 32.105 32.500 0.062 0.000 0.717 96 K HN 0.395 nan 8.250 nan 0.000 0.442 97 S N -0.289 115.392 115.700 -0.032 0.000 2.561 97 S HA 0.030 4.650 4.470 0.250 0.000 0.225 97 S C 1.298 175.854 174.600 -0.073 0.000 0.977 97 S CA 0.536 58.711 58.200 -0.041 0.000 0.926 97 S CB -0.014 63.177 63.200 -0.015 0.000 0.769 97 S HN 0.408 nan 8.310 nan 0.000 0.533 98 G N 3.005 111.756 108.800 -0.082 0.000 2.305 98 G HA2 -0.339 3.771 3.960 0.250 0.000 0.287 98 G HA3 -0.339 3.771 3.960 0.250 0.000 0.287 98 G C 0.457 175.220 174.900 -0.229 0.000 1.036 98 G CA 0.361 45.338 45.100 -0.205 0.000 0.887 98 G HN 0.860 nan 8.290 nan 0.000 0.505 99 R N -0.778 119.692 120.500 -0.050 0.000 2.449 99 R HA 0.429 4.919 4.340 0.250 0.000 0.262 99 R C 0.504 176.802 176.300 -0.003 0.000 1.006 99 R CA -0.002 56.071 56.100 -0.047 0.000 1.104 99 R CB -0.156 30.140 30.300 -0.007 0.000 1.206 99 R HN 0.780 nan 8.270 nan 0.000 0.538 100 Y N -2.522 117.729 120.300 -0.081 0.000 2.598 100 Y HA 0.705 5.408 4.550 0.255 0.000 0.340 100 Y C -0.996 174.845 175.900 -0.099 0.000 1.038 100 Y CA -1.816 56.232 58.100 -0.087 0.000 1.100 100 Y CB 1.535 39.958 38.460 -0.062 0.000 1.281 100 Y HN -0.192 nan 8.280 nan 0.000 0.488 101 V N 1.858 121.735 119.914 -0.061 0.000 2.569 101 V HA 0.650 4.920 4.120 0.250 0.000 0.301 101 V C -1.361 174.736 176.094 0.005 0.000 1.044 101 V CA -0.099 62.123 62.300 -0.130 0.000 0.874 101 V CB 1.599 33.327 31.823 -0.159 0.000 1.002 101 V HN 1.033 nan 8.190 nan 0.000 0.424 102 T N 6.592 121.196 114.554 0.083 0.000 2.812 102 T HA 0.658 5.158 4.350 0.250 0.000 0.282 102 T C -0.535 174.214 174.700 0.081 0.000 0.990 102 T CA -0.343 61.806 62.100 0.082 0.000 0.960 102 T CB 1.457 70.400 68.868 0.124 0.000 0.948 102 T HN 1.199 nan 8.240 nan 0.000 0.438 103 V N 1.756 121.740 119.914 0.116 0.000 2.680 103 V HA 0.631 4.901 4.120 0.250 0.000 0.309 103 V C -0.234 176.004 176.094 0.240 0.000 1.052 103 V CA -1.179 61.221 62.300 0.165 0.000 0.908 103 V CB 1.776 33.693 31.823 0.157 0.000 1.001 103 V HN 0.902 nan 8.190 nan 0.000 0.431 104 Q N 2.062 122.027 119.800 0.276 0.000 2.364 104 Q HA 0.578 5.068 4.340 0.250 0.000 0.267 104 Q C 0.143 176.312 176.000 0.282 0.000 0.999 104 Q CA 0.593 56.614 55.803 0.362 0.000 0.886 104 Q CB 1.070 29.992 28.738 0.307 0.000 1.243 104 Q HN 1.238 nan 8.270 nan 0.000 0.415 105 G N 2.635 111.587 108.800 0.255 0.000 2.658 105 G HA2 0.445 4.555 3.960 0.250 0.000 0.292 105 G HA3 0.445 4.555 3.960 0.250 0.000 0.292 105 G C -0.718 174.212 174.900 0.050 0.000 1.320 105 G CA -0.780 44.429 45.100 0.183 0.000 0.933 105 G HN 0.651 nan 8.290 nan 0.000 0.476 106 I N 2.162 122.695 120.570 -0.063 0.000 2.352 106 I HA 0.191 4.511 4.170 0.250 0.000 0.303 106 I C 1.156 177.256 176.117 -0.029 0.000 1.194 106 I CA 0.474 61.697 61.300 -0.129 0.000 1.518 106 I CB -1.265 36.583 38.000 -0.254 0.000 1.489 106 I HN 0.629 nan 8.210 nan 0.000 0.702 107 S N 3.946 119.652 115.700 0.009 0.000 3.443 107 S HA -0.189 4.431 4.470 0.250 0.000 0.635 107 S C 1.581 176.216 174.600 0.057 0.000 2.555 107 S CA 0.863 59.084 58.200 0.035 0.000 2.778 107 S CB -1.018 62.183 63.200 0.001 0.000 0.331 107 S HN 0.808 nan 8.310 nan 0.000 1.765 108 G N -0.160 108.650 108.800 0.018 0.000 2.402 108 G HA2 -0.077 4.033 3.960 0.250 0.000 0.216 108 G HA3 -0.077 4.033 3.960 0.250 0.000 0.216 108 G C 1.408 176.363 174.900 0.092 0.000 1.162 108 G CA 1.740 46.855 45.100 0.025 0.000 0.777 108 G HN 0.866 nan 8.290 nan 0.000 0.539 109 T N 1.153 115.773 114.554 0.110 0.000 2.652 109 T HA -0.077 4.423 4.350 0.250 0.000 0.267 109 T C 2.518 177.267 174.700 0.082 0.000 1.039 109 T CA 1.553 63.749 62.100 0.159 0.000 1.153 109 T CB -0.798 68.183 68.868 0.188 0.000 0.863 109 T HN 0.343 nan 8.240 nan 0.000 0.428 110 G N 1.142 109.973 108.800 0.052 0.000 2.440 110 G HA2 -0.224 3.886 3.960 0.250 0.000 0.218 110 G HA3 -0.224 3.886 3.960 0.250 0.000 0.218 110 G C 1.898 176.840 174.900 0.071 0.000 1.154 110 G CA 1.225 46.346 45.100 0.035 0.000 0.767 110 G HN 0.513 nan 8.290 nan 0.000 0.552 111 S N 0.371 116.138 115.700 0.111 0.000 2.368 111 S HA 0.001 4.621 4.470 0.250 0.000 0.225 111 S C 2.283 176.963 174.600 0.133 0.000 1.030 111 S CA 0.773 59.077 58.200 0.172 0.000 0.999 111 S CB -0.240 63.117 63.200 0.263 0.000 0.844 111 S HN 0.304 nan 8.310 nan 0.000 0.459 112 L N 0.770 122.078 121.223 0.143 0.000 2.046 112 L HA -0.112 4.378 4.340 0.250 0.000 0.208 112 L C 2.743 179.572 176.870 -0.069 0.000 1.077 112 L CA 1.249 56.160 54.840 0.117 0.000 0.747 112 L CB -0.297 41.815 42.059 0.088 0.000 0.896 112 L HN 0.186 nan 8.230 nan 0.000 0.432 113 R N -0.184 120.259 120.500 -0.096 0.000 2.075 113 R HA -0.111 4.379 4.340 0.250 0.000 0.232 113 R C 2.052 178.284 176.300 -0.113 0.000 1.126 113 R CA 1.501 57.521 56.100 -0.134 0.000 0.963 113 R CB -0.842 29.410 30.300 -0.081 0.000 0.858 113 R HN 0.090 nan 8.270 nan 0.000 0.435 114 V N 0.126 119.973 119.914 -0.112 0.000 2.287 114 V HA -0.188 4.082 4.120 0.250 0.000 0.248 114 V C 2.230 178.103 176.094 -0.369 0.000 1.053 114 V CA 2.219 64.424 62.300 -0.159 0.000 1.027 114 V CB -1.088 30.671 31.823 -0.108 0.000 0.646 114 V HN 0.658 nan 8.190 nan 0.000 0.447 115 G N -0.750 107.605 108.800 -0.741 0.000 2.418 115 G HA2 -0.205 3.905 3.960 0.250 0.000 0.217 115 G HA3 -0.205 3.905 3.960 0.250 0.000 0.217 115 G C 1.763 176.643 174.900 -0.034 0.000 1.158 115 G CA 1.025 45.559 45.100 -0.942 0.000 0.771 115 G HN 0.622 nan 8.290 nan 0.000 0.545 116 A N 1.188 124.040 122.820 0.054 0.000 1.902 116 A HA -0.068 4.402 4.320 0.250 0.000 0.217 116 A C 2.227 179.884 177.584 0.122 0.000 1.181 116 A CA 1.988 54.114 52.037 0.149 0.000 0.623 116 A CB -0.484 18.398 19.000 -0.196 0.000 0.818 116 A HN 0.393 nan 8.150 nan 0.000 0.443 117 N N -1.315 117.416 118.700 0.051 0.000 2.188 117 N HA -0.078 4.812 4.740 0.250 0.000 0.184 117 N C 1.321 176.906 175.510 0.125 0.000 1.018 117 N CA 1.432 54.518 53.050 0.060 0.000 0.858 117 N CB -0.389 38.116 38.487 0.030 0.000 0.989 117 N HN 0.541 nan 8.380 nan 0.000 0.426 118 F N 1.124 121.102 119.950 0.046 0.000 2.146 118 F HA -0.001 4.675 4.527 0.249 0.000 0.298 118 F C 1.659 177.615 175.800 0.259 0.000 1.096 118 F CA 1.107 59.221 58.000 0.191 0.000 1.275 118 F CB -0.190 38.917 39.000 0.177 0.000 1.008 118 F HN -0.039 nan 8.300 nan 0.000 0.480 119 L N -0.000 121.344 121.223 0.202 0.000 2.046 119 L HA -0.219 4.270 4.340 0.250 0.000 0.208 119 L C 2.682 179.618 176.870 0.109 0.000 1.077 119 L CA 1.453 56.391 54.840 0.163 0.000 0.747 119 L CB -1.037 41.154 42.059 0.221 0.000 0.896 119 L HN 0.247 nan 8.230 nan 0.000 0.432 120 Q N 0.839 120.687 119.800 0.080 0.000 2.061 120 Q HA -0.271 4.219 4.340 0.250 0.000 0.204 120 Q C 2.323 178.261 176.000 -0.103 0.000 0.984 120 Q CA 1.907 57.724 55.803 0.023 0.000 0.846 120 Q CB -0.082 28.667 28.738 0.019 0.000 0.902 120 Q HN 0.414 nan 8.270 nan 0.000 0.421 121 R N -1.318 119.046 120.500 -0.228 0.000 2.062 121 R HA -0.093 4.397 4.340 0.250 0.000 0.231 121 R C 1.808 177.635 176.300 -0.788 0.000 1.136 121 R CA 1.659 57.422 56.100 -0.561 0.000 0.948 121 R CB -0.061 29.782 30.300 -0.761 0.000 0.845 121 R HN 0.223 nan 8.270 nan 0.000 0.430 122 F N -1.706 118.075 119.950 -0.282 0.000 2.717 122 F HA 0.197 4.874 4.527 0.249 0.000 0.297 122 F C 0.329 176.033 175.800 -0.160 0.000 1.113 122 F CA -0.521 57.306 58.000 -0.288 0.000 1.319 122 F CB 0.244 38.938 39.000 -0.510 0.000 1.097 122 F HN -0.115 nan 8.300 nan 0.000 0.595 123 F N 3.964 123.873 119.950 -0.068 0.000 2.566 123 F HA 0.182 4.861 4.527 0.253 0.000 0.349 123 F C 1.653 177.378 175.800 -0.125 0.000 1.245 123 F CA -1.011 57.009 58.000 0.033 0.000 1.169 123 F CB -0.097 39.002 39.000 0.165 0.000 1.470 123 F HN -0.022 nan 8.300 nan 0.000 0.634 124 K N 2.164 122.151 120.400 -0.688 0.000 2.211 124 K HA -0.195 4.275 4.320 0.250 0.000 0.203 124 K C 1.404 177.587 176.600 -0.695 0.000 1.050 124 K CA 1.623 57.483 56.287 -0.711 0.000 0.945 124 K CB -0.596 31.462 32.500 -0.737 0.000 0.732 124 K HN 0.466 nan 8.250 nan 0.000 0.451 125 F N 1.500 121.146 119.950 -0.507 0.000 2.216 125 F HA -0.034 4.643 4.527 0.250 0.000 0.300 125 F C 1.501 177.245 175.800 -0.094 0.000 1.085 125 F CA 0.397 58.172 58.000 -0.375 0.000 1.326 125 F CB -0.428 38.264 39.000 -0.513 0.000 1.027 125 F HN 0.130 nan 8.300 nan 0.000 0.497 134 Y N 4.971 125.237 120.300 -0.057 0.000 2.367 134 Y HA 0.694 5.393 4.550 0.248 0.000 0.342 134 Y C 0.345 176.334 175.900 0.149 0.000 0.979 134 Y CA -0.333 57.818 58.100 0.085 0.000 1.161 134 Y CB 1.329 39.887 38.460 0.164 0.000 1.155 134 Y HN 0.475 nan 8.280 nan 0.000 0.503 135 L N 6.492 127.805 121.223 0.149 0.000 2.334 135 L HA 0.568 5.057 4.340 0.250 0.000 0.272 135 L C -2.255 174.410 176.870 -0.342 0.000 1.020 135 L CA -2.405 52.444 54.840 0.015 0.000 0.812 135 L CB 1.796 43.835 42.059 -0.035 0.000 1.264 135 L HN 0.369 nan 8.230 nan 0.000 0.439 136 P HA 0.115 nan 4.420 nan 0.000 0.274 136 P C -1.405 175.677 177.300 -0.363 0.000 1.237 136 P CA -0.421 62.081 63.100 -0.997 0.000 0.793 136 P CB 0.753 31.954 31.700 -0.831 0.000 0.977 137 K N 2.923 123.191 120.400 -0.220 0.000 2.316 137 K HA 0.396 4.866 4.320 0.250 0.000 0.267 137 K C -2.140 174.503 176.600 0.072 0.000 1.025 137 K CA -1.632 54.637 56.287 -0.030 0.000 0.896 137 K CB 1.359 33.869 32.500 0.017 0.000 1.124 137 K HN 0.423 nan 8.250 nan 0.000 0.451 138 P HA 0.298 nan 4.420 nan 0.000 0.289 138 P C -0.668 176.658 177.300 0.043 0.000 1.300 138 P CA -0.659 62.457 63.100 0.028 0.000 0.828 138 P CB 1.599 33.301 31.700 0.002 0.000 1.235 139 S N -1.694 114.037 115.700 0.052 0.000 2.697 139 S HA 0.483 5.103 4.470 0.250 0.000 0.289 139 S C -1.601 173.080 174.600 0.136 0.000 1.149 139 S CA -0.606 57.675 58.200 0.134 0.000 0.850 139 S CB 0.214 63.610 63.200 0.327 0.000 1.151 139 S HN 0.445 nan 8.310 nan 0.000 0.491 140 W N 2.730 124.002 121.300 -0.047 0.000 2.295 140 W HA 0.317 5.135 4.660 0.262 0.000 0.335 140 W C 1.289 177.711 176.519 -0.162 0.000 1.351 140 W CA 0.146 57.362 57.345 -0.216 0.000 1.273 140 W CB -0.289 28.903 29.460 -0.448 0.000 1.214 140 W HN 0.820 nan 8.180 nan 0.000 0.563 141 G N 3.973 112.604 108.800 -0.283 0.000 2.513 141 G HA2 -0.432 3.678 3.960 0.250 0.000 0.219 141 G HA3 -0.432 3.678 3.960 0.250 0.000 0.219 141 G C 1.428 175.992 174.900 -0.559 0.000 1.160 141 G CA 1.332 46.226 45.100 -0.343 0.000 0.767 141 G HN 0.597 nan 8.290 nan 0.000 0.571 142 N N 0.210 118.197 118.700 -1.188 0.000 2.364 142 N HA -0.060 4.830 4.740 0.250 0.000 0.183 142 N C 1.793 176.886 175.510 -0.695 0.000 1.022 142 N CA 0.862 53.225 53.050 -1.146 0.000 0.883 142 N CB -0.416 37.029 38.487 -1.736 0.000 0.965 142 N HN 0.663 nan 8.380 nan 0.000 0.438 143 H N -1.353 117.432 119.070 -0.475 0.000 2.352 143 H HA -0.094 4.608 4.556 0.244 0.000 0.299 143 H C 1.688 177.044 175.328 0.047 0.000 1.097 143 H CA 1.734 57.752 56.048 -0.049 0.000 1.311 143 H CB -0.034 29.826 29.762 0.163 0.000 1.377 143 H HN 0.187 nan 8.280 nan 0.000 0.504 144 T N 1.518 116.121 114.554 0.081 0.000 2.555 144 T HA -0.146 4.354 4.350 0.250 0.000 0.264 144 T C -0.599 174.122 174.700 0.036 0.000 1.083 144 T CA 2.002 64.137 62.100 0.060 0.000 1.179 144 T CB -1.109 67.762 68.868 0.005 0.000 0.863 144 T HN 0.419 nan 8.240 nan 0.000 0.412 145 P HA 0.036 nan 4.420 nan 0.000 0.220 145 P C 1.566 178.817 177.300 -0.083 0.000 1.148 145 P CA 0.973 64.034 63.100 -0.065 0.000 0.803 145 P CB -0.302 31.337 31.700 -0.102 0.000 0.782 146 I N -1.357 119.130 120.570 -0.139 0.000 2.127 146 I HA -0.272 4.048 4.170 0.250 0.000 0.241 146 I C 2.366 178.313 176.117 -0.283 0.000 1.075 146 I CA 1.729 62.875 61.300 -0.257 0.000 1.334 146 I CB -0.732 37.032 38.000 -0.393 0.000 1.040 146 I HN -0.177 nan 8.210 nan 0.000 0.405 147 F N 0.287 120.227 119.950 -0.017 0.000 2.206 147 F HA -0.109 4.566 4.527 0.246 0.000 0.298 147 F C 2.695 178.490 175.800 -0.007 0.000 1.090 147 F CA 1.216 59.212 58.000 -0.005 0.000 1.323 147 F CB -0.551 38.441 39.000 -0.014 0.000 1.028 147 F HN -0.091 nan 8.300 nan 0.000 0.492 148 R N 0.612 121.193 120.500 0.134 0.000 2.066 148 R HA -0.149 4.341 4.340 0.250 0.000 0.232 148 R C 1.728 178.046 176.300 0.031 0.000 1.131 148 R CA 2.006 58.146 56.100 0.067 0.000 0.955 148 R CB -0.372 29.951 30.300 0.038 0.000 0.851 148 R HN 0.094 nan 8.270 nan 0.000 0.432 149 D N 0.330 120.730 120.400 -0.000 0.000 2.178 149 D HA -0.112 4.678 4.640 0.250 0.000 0.201 149 D C 1.586 177.881 176.300 -0.009 0.000 0.980 149 D CA 1.445 55.435 54.000 -0.016 0.000 0.842 149 D CB -0.191 40.587 40.800 -0.038 0.000 0.948 149 D HN 0.411 nan 8.370 nan 0.000 0.472 150 A N -0.326 122.490 122.820 -0.006 0.000 2.121 150 A HA 0.282 4.752 4.320 0.250 0.000 0.218 150 A C 1.829 179.433 177.584 0.033 0.000 1.154 150 A CA 1.542 53.584 52.037 0.008 0.000 0.679 150 A CB -0.248 18.756 19.000 0.007 0.000 0.795 150 A HN 0.310 nan 8.150 nan 0.000 0.458 151 G N -2.124 106.703 108.800 0.044 0.000 2.138 151 G HA2 -0.154 3.956 3.960 0.250 0.000 0.193 151 G HA3 -0.154 3.956 3.960 0.250 0.000 0.193 151 G C 0.050 174.986 174.900 0.062 0.000 0.998 151 G CA 0.184 45.308 45.100 0.040 0.000 0.668 151 G HN 0.394 nan 8.290 nan 0.000 0.516 155 L N 2.068 123.244 121.223 -0.077 0.000 2.309 155 L HA 0.538 5.028 4.340 0.250 0.000 0.282 155 L C 0.074 176.822 176.870 -0.204 0.000 1.036 155 L CA -0.513 54.249 54.840 -0.130 0.000 0.806 155 L CB 1.220 43.244 42.059 -0.058 0.000 1.220 155 L HN 0.426 nan 8.230 nan 0.000 0.429 156 Q N 1.987 121.588 119.800 -0.332 0.000 2.528 156 Q HA 0.851 5.341 4.340 0.250 0.000 0.289 156 Q C -1.173 174.707 176.000 -0.199 0.000 1.091 156 Q CA -0.861 54.674 55.803 -0.446 0.000 0.797 156 Q CB 2.743 30.744 28.738 -1.229 0.000 1.466 156 Q HN 0.686 nan 8.270 nan 0.000 0.436 157 A N 0.497 123.318 122.820 0.002 0.000 2.527 157 A HA 0.835 5.305 4.320 0.250 0.000 0.293 157 A C -1.890 175.902 177.584 0.347 0.000 1.117 157 A CA -0.640 51.474 52.037 0.127 0.000 0.723 157 A CB 1.425 20.442 19.000 0.028 0.000 1.313 157 A HN 0.665 nan 8.150 nan 0.000 0.411 158 Y N -0.977 119.439 120.300 0.194 0.000 2.477 158 Y HA 0.789 5.484 4.550 0.242 0.000 0.347 158 Y C -0.114 175.871 175.900 0.141 0.000 0.981 158 Y CA -1.194 57.002 58.100 0.160 0.000 1.033 158 Y CB 1.091 39.629 38.460 0.131 0.000 1.245 158 Y HN 0.704 nan 8.280 nan 0.000 0.455 159 R N 1.789 122.403 120.500 0.190 0.000 2.623 159 R HA 0.103 4.593 4.340 0.250 0.000 0.271 159 R C -0.844 175.562 176.300 0.177 0.000 1.043 159 R CA 0.493 56.661 56.100 0.114 0.000 1.083 159 R CB 0.330 30.678 30.300 0.081 0.000 0.974 159 R HN 0.950 nan 8.270 nan 0.000 0.436 160 Y N 1.964 122.237 120.300 -0.045 0.000 3.199 160 Y HA 0.106 4.794 4.550 0.231 0.000 0.211 160 Y C -0.721 175.159 175.900 -0.034 0.000 0.959 160 Y CA -0.181 57.884 58.100 -0.059 0.000 1.528 160 Y CB 0.197 38.531 38.460 -0.210 0.000 1.487 160 Y HN 0.552 nan 8.280 nan 0.000 0.403 161 Y N 2.753 123.013 120.300 -0.067 0.000 2.304 161 Y HA 0.407 5.103 4.550 0.245 0.000 0.328 161 Y C -0.850 175.008 175.900 -0.071 0.000 1.123 161 Y CA -0.835 57.190 58.100 -0.125 0.000 1.218 161 Y CB 0.794 39.212 38.460 -0.070 0.000 1.207 161 Y HN 0.166 nan 8.280 nan 0.000 0.495 162 D N 7.770 127.721 120.400 -0.750 0.000 2.441 162 D HA 0.339 5.129 4.640 0.250 0.000 0.231 162 D C -2.268 173.531 176.300 -0.835 0.000 1.073 162 D CA -2.683 50.976 54.000 -0.568 0.000 0.850 162 D CB 1.843 42.424 40.800 -0.365 0.000 1.062 162 D HN 0.297 nan 8.370 nan 0.000 0.524 163 P HA -0.050 nan 4.420 nan 0.000 0.226 163 P C 0.965 178.152 177.300 -0.187 0.000 1.153 163 P CA 0.768 63.722 63.100 -0.242 0.000 0.777 163 P CB 0.396 32.109 31.700 0.023 0.000 0.794 164 K N -0.462 119.816 120.400 -0.202 0.000 2.001 164 K HA -0.064 4.406 4.320 0.250 0.000 0.208 164 K C 1.802 178.291 176.600 -0.186 0.000 1.048 164 K CA 2.144 58.338 56.287 -0.154 0.000 0.932 164 K CB -0.811 31.613 32.500 -0.127 0.000 0.715 164 K HN 0.276 nan 8.250 nan 0.000 0.437 165 T N -2.807 111.610 114.554 -0.229 0.000 3.054 165 T HA 0.100 4.600 4.350 0.250 0.000 0.255 165 T C 0.834 175.374 174.700 -0.267 0.000 1.035 165 T CA -0.150 61.815 62.100 -0.225 0.000 0.941 165 T CB -0.542 68.226 68.868 -0.167 0.000 1.026 165 T HN 0.271 nan 8.240 nan 0.000 0.533 166 C N 2.672 121.784 119.300 -0.313 0.000 4.365 166 C HA -0.077 4.533 4.460 0.250 0.000 0.299 166 C C 1.039 176.040 174.990 0.019 0.000 1.409 166 C CA 0.453 59.405 59.018 -0.110 0.000 2.007 166 C CB -3.168 24.441 27.740 -0.218 0.000 1.264 166 C HN 1.050 nan 8.230 nan 0.000 0.777 167 S N -1.638 113.944 115.700 -0.197 0.000 2.903 167 S HA 0.827 5.446 4.470 0.250 0.000 0.314 167 S C -0.758 173.706 174.600 -0.226 0.000 1.177 167 S CA -1.016 57.119 58.200 -0.108 0.000 0.859 167 S CB 1.104 64.253 63.200 -0.085 0.000 1.265 167 S HN 0.815 nan 8.310 nan 0.000 0.584 168 L N 2.057 123.148 121.223 -0.219 0.000 2.367 168 L HA 0.459 4.949 4.340 0.250 0.000 0.275 168 L C -0.330 176.416 176.870 -0.207 0.000 1.129 168 L CA 0.254 54.907 54.840 -0.311 0.000 0.839 168 L CB 0.437 42.286 42.059 -0.349 0.000 1.133 168 L HN 0.809 nan 8.230 nan 0.000 0.453 169 D N 3.865 124.135 120.400 -0.217 0.000 2.631 169 D HA -0.042 4.748 4.640 0.250 0.000 0.227 169 D C 0.997 177.277 176.300 -0.034 0.000 1.146 169 D CA -0.063 53.867 54.000 -0.116 0.000 1.009 169 D CB -0.234 40.495 40.800 -0.118 0.000 1.057 169 D HN 0.517 nan 8.370 nan 0.000 0.509 170 F N 1.616 121.471 119.950 -0.158 0.000 2.126 170 F HA -0.199 4.482 4.527 0.256 0.000 0.299 170 F C 2.292 178.052 175.800 -0.068 0.000 1.096 170 F CA 1.705 59.634 58.000 -0.119 0.000 1.255 170 F CB -0.509 38.420 39.000 -0.118 0.000 0.997 170 F HN 0.301 nan 8.300 nan 0.000 0.479 171 T N -0.884 113.600 114.554 -0.117 0.000 2.708 171 T HA -0.093 4.406 4.350 0.250 0.000 0.266 171 T C 2.224 176.832 174.700 -0.154 0.000 1.037 171 T CA 1.730 63.734 62.100 -0.159 0.000 1.146 171 T CB -1.009 67.821 68.868 -0.064 0.000 0.865 171 T HN 0.367 nan 8.240 nan 0.000 0.435 172 G N 0.288 109.032 108.800 -0.094 0.000 2.402 172 G HA2 0.071 4.181 3.960 0.250 0.000 0.216 172 G HA3 0.071 4.181 3.960 0.250 0.000 0.216 172 G C 1.927 176.808 174.900 -0.031 0.000 1.162 172 G CA 0.952 46.023 45.100 -0.049 0.000 0.777 172 G HN 0.657 nan 8.290 nan 0.000 0.539 173 A N 0.909 123.707 122.820 -0.037 0.000 1.858 173 A HA -0.021 4.449 4.320 0.250 0.000 0.216 173 A C 2.449 179.978 177.584 -0.092 0.000 1.190 173 A CA 2.084 54.147 52.037 0.043 0.000 0.617 173 A CB -0.396 18.669 19.000 0.109 0.000 0.827 173 A HN 0.283 nan 8.150 nan 0.000 0.443 174 M N -0.709 118.716 119.600 -0.293 0.000 2.149 174 M HA -0.159 4.470 4.480 0.250 0.000 0.261 174 M C 2.069 178.260 176.300 -0.181 0.000 1.064 174 M CA 1.877 56.986 55.300 -0.319 0.000 1.102 174 M CB -1.283 30.999 32.600 -0.530 0.000 1.369 174 M HN 0.709 nan 8.290 nan 0.000 0.408 175 E N 0.444 120.560 120.200 -0.140 0.000 2.072 175 E HA -0.204 4.296 4.350 0.250 0.000 0.191 175 E C 1.397 177.965 176.600 -0.052 0.000 0.985 175 E CA 1.299 57.650 56.400 -0.083 0.000 0.801 175 E CB 0.202 29.864 29.700 -0.063 0.000 0.750 175 E HN 0.368 nan 8.360 nan 0.000 0.452 176 D N 0.584 120.970 120.400 -0.023 0.000 2.097 176 D HA -0.143 4.647 4.640 0.250 0.000 0.195 176 D C 2.059 178.319 176.300 -0.066 0.000 0.989 176 D CA 1.027 55.035 54.000 0.014 0.000 0.827 176 D CB -0.226 40.648 40.800 0.123 0.000 0.966 176 D HN 0.313 nan 8.370 nan 0.000 0.456 177 I N 0.746 121.246 120.570 -0.117 0.000 2.361 177 I HA -0.205 4.115 4.170 0.250 0.000 0.251 177 I C 2.077 178.095 176.117 -0.165 0.000 1.133 177 I CA 0.742 61.918 61.300 -0.207 0.000 1.413 177 I CB -0.153 37.709 38.000 -0.230 0.000 1.073 177 I HN -0.133 nan 8.210 nan 0.000 0.424 178 S N 0.348 115.978 115.700 -0.118 0.000 2.474 178 S HA -0.078 4.542 4.470 0.250 0.000 0.235 178 S C 1.654 176.209 174.600 -0.076 0.000 0.997 178 S CA 1.009 59.155 58.200 -0.090 0.000 0.949 178 S CB -0.097 63.056 63.200 -0.077 0.000 0.766 178 S HN 0.418 nan 8.310 nan 0.000 0.517 179 K N 0.431 120.783 120.400 -0.079 0.000 2.358 179 K HA 0.300 4.770 4.320 0.250 0.000 0.197 179 K C -0.249 176.306 176.600 -0.075 0.000 1.025 179 K CA -0.054 56.202 56.287 -0.052 0.000 1.104 179 K CB 0.353 32.842 32.500 -0.018 0.000 0.855 179 K HN 0.306 nan 8.250 nan 0.000 0.531 180 I N 3.438 123.910 120.570 -0.165 0.000 2.471 180 I HA 0.068 4.388 4.170 0.250 0.000 0.286 180 I C -2.197 173.857 176.117 -0.106 0.000 1.079 180 I CA -2.273 58.872 61.300 -0.258 0.000 1.398 180 I CB 0.529 38.205 38.000 -0.540 0.000 1.403 180 I HN -0.196 nan 8.210 nan 0.000 0.530 181 P HA -0.026 nan 4.420 nan 0.000 0.266 181 P C -0.611 176.707 177.300 0.030 0.000 1.195 181 P CA -0.288 62.831 63.100 0.033 0.000 0.768 181 P CB 0.297 32.050 31.700 0.090 0.000 0.838 182 E N 3.244 123.458 120.200 0.024 0.000 2.442 182 E HA -0.072 4.428 4.350 0.250 0.000 0.262 182 E C -0.354 176.286 176.600 0.066 0.000 1.004 182 E CA -0.384 56.030 56.400 0.023 0.000 0.928 182 E CB -0.100 29.604 29.700 0.005 0.000 0.937 182 E HN 0.343 nan 8.360 nan 0.000 0.446 183 K N 0.581 121.025 120.400 0.073 0.000 3.192 183 K HA -0.131 4.339 4.320 0.250 0.000 0.278 183 K C -0.702 176.105 176.600 0.346 0.000 1.164 183 K CA 0.625 57.002 56.287 0.150 0.000 0.816 183 K CB -2.074 30.427 32.500 0.002 0.000 1.256 183 K HN 0.527 nan 8.250 nan 0.000 0.497 184 S N 0.234 116.089 115.700 0.258 0.000 2.730 184 S HA 0.623 5.243 4.470 0.250 0.000 0.284 184 S C 0.506 175.236 174.600 0.216 0.000 1.153 184 S CA -0.784 57.598 58.200 0.305 0.000 0.995 184 S CB 1.170 64.540 63.200 0.283 0.000 1.058 184 S HN 0.237 nan 8.310 nan 0.000 0.552 185 I N 1.496 122.175 120.570 0.182 0.000 2.392 185 I HA 0.493 4.813 4.170 0.250 0.000 0.295 185 I C -0.498 175.685 176.117 0.110 0.000 0.985 185 I CA -0.216 61.110 61.300 0.044 0.000 1.221 185 I CB 1.100 39.053 38.000 -0.078 0.000 1.366 185 I HN 0.437 nan 8.210 nan 0.000 0.467 186 I N 6.873 127.471 120.570 0.048 0.000 2.466 186 I HA 0.406 4.726 4.170 0.250 0.000 0.289 186 I C -1.214 174.903 176.117 -0.001 0.000 1.026 186 I CA -0.825 60.495 61.300 0.034 0.000 1.078 186 I CB 1.634 39.584 38.000 -0.083 0.000 1.249 186 I HN 0.518 nan 8.210 nan 0.000 0.429 187 L N 8.286 129.508 121.223 -0.000 0.000 2.276 187 L HA 0.544 5.034 4.340 0.250 0.000 0.286 187 L C -1.438 175.441 176.870 0.014 0.000 1.061 187 L CA -0.216 54.569 54.840 -0.092 0.000 0.807 187 L CB 0.784 42.669 42.059 -0.291 0.000 1.177 187 L HN 0.583 nan 8.230 nan 0.000 0.429 188 L N 4.763 125.911 121.223 -0.125 0.000 2.386 188 L HA 0.466 4.956 4.340 0.250 0.000 0.271 188 L C -0.574 176.364 176.870 0.113 0.000 0.993 188 L CA -0.684 54.131 54.840 -0.042 0.000 0.819 188 L CB 1.839 43.605 42.059 -0.487 0.000 1.294 188 L HN 0.537 nan 8.230 nan 0.000 0.414 189 H N 2.028 121.229 119.070 0.219 0.000 2.668 189 H HA 0.175 4.872 4.556 0.235 0.000 0.303 189 H C 0.645 176.281 175.328 0.512 0.000 1.074 189 H CA -0.132 56.116 56.048 0.333 0.000 1.406 189 H CB 1.902 31.859 29.762 0.325 0.000 1.442 189 H HN 0.895 nan 8.280 nan 0.000 0.482 190 A N 3.898 127.068 122.820 0.584 0.000 1.940 190 A HA -0.123 4.347 4.320 0.250 0.000 0.219 190 A C 1.130 178.974 177.584 0.434 0.000 1.176 190 A CA 1.568 53.889 52.037 0.474 0.000 0.631 190 A CB -0.415 18.712 19.000 0.212 0.000 0.814 190 A HN 0.862 nan 8.150 nan 0.000 0.446 191 C N -6.850 112.728 119.300 0.463 0.000 3.231 191 C HA 0.672 5.282 4.460 0.250 0.000 0.343 191 C C 0.548 175.784 174.990 0.409 0.000 1.349 191 C CA -0.738 58.538 59.018 0.431 0.000 1.209 191 C CB 0.812 28.741 27.740 0.315 0.000 1.475 191 C HN 2.247 nan 8.230 nan 0.000 0.460 192 A N 0.850 123.857 122.820 0.311 0.000 2.519 192 A HA -0.122 4.348 4.320 0.250 0.000 0.297 192 A C 0.377 178.085 177.584 0.206 0.000 1.472 192 A CA 1.343 53.483 52.037 0.172 0.000 0.739 192 A CB -2.289 16.710 19.000 -0.003 0.000 1.096 192 A HN 2.212 nan 8.150 nan 0.000 0.414 193 H N 0.573 119.760 119.070 0.194 0.000 3.173 193 H HA 0.074 4.771 4.556 0.235 0.000 0.311 193 H C 0.283 175.643 175.328 0.054 0.000 0.972 193 H CA 1.720 57.814 56.048 0.076 0.000 1.384 193 H CB 0.390 30.142 29.762 -0.016 0.000 1.349 193 H HN 0.706 nan 8.280 nan 0.000 0.582 194 N N 6.797 125.249 118.700 -0.413 0.000 2.417 194 N HA 0.175 5.065 4.740 0.250 0.000 0.274 194 N C -2.311 172.853 175.510 -0.576 0.000 0.987 194 N CA -2.290 50.581 53.050 -0.298 0.000 0.912 194 N CB 1.792 40.224 38.487 -0.091 0.000 1.177 194 N HN 0.378 nan 8.380 nan 0.000 0.490 195 P HA 0.128 nan 4.420 nan 0.000 0.274 195 P C 0.656 177.835 177.300 -0.201 0.000 1.352 195 P CA 0.227 63.127 63.100 -0.334 0.000 0.947 195 P CB 0.318 31.894 31.700 -0.207 0.000 1.437 196 T N -4.424 109.957 114.554 -0.288 0.000 3.014 196 T HA 0.189 4.689 4.350 0.250 0.000 0.263 196 T C 1.693 176.441 174.700 0.080 0.000 1.078 196 T CA 1.273 63.142 62.100 -0.386 0.000 1.135 196 T CB -1.124 67.296 68.868 -0.748 0.000 0.895 196 T HN 0.163 nan 8.240 nan 0.000 0.480 197 G N 0.608 109.525 108.800 0.195 0.000 2.184 197 G HA2 -0.225 3.885 3.960 0.250 0.000 0.264 197 G HA3 -0.225 3.885 3.960 0.250 0.000 0.264 197 G C 0.086 175.105 174.900 0.197 0.000 0.975 197 G CA 0.084 45.307 45.100 0.206 0.000 0.642 197 G HN 0.776 nan 8.290 nan 0.000 0.536 198 V N 1.715 121.746 119.914 0.194 0.000 2.408 198 V HA 0.502 4.772 4.120 0.250 0.000 0.267 198 V C -0.218 175.966 176.094 0.150 0.000 1.047 198 V CA -0.397 61.981 62.300 0.130 0.000 0.937 198 V CB 1.393 33.261 31.823 0.076 0.000 0.999 198 V HN 0.261 nan 8.190 nan 0.000 0.472 199 D N 5.554 126.032 120.400 0.130 0.000 2.340 199 D HA 0.545 5.335 4.640 0.250 0.000 0.240 199 D C -2.521 173.768 176.300 -0.019 0.000 1.001 199 D CA -1.535 52.573 54.000 0.181 0.000 0.888 199 D CB 1.959 42.930 40.800 0.285 0.000 1.310 199 D HN 0.274 nan 8.370 nan 0.000 0.474 200 P HA 0.223 nan 4.420 nan 0.000 0.272 200 P C -0.145 177.013 177.300 -0.236 0.000 1.223 200 P CA -0.368 62.456 63.100 -0.461 0.000 0.784 200 P CB 0.979 32.011 31.700 -1.114 0.000 0.923 201 R N 1.319 121.686 120.500 -0.222 0.000 2.543 201 R HA 0.145 4.635 4.340 0.250 0.000 0.268 201 R C 1.549 177.847 176.300 -0.004 0.000 1.067 201 R CA -0.371 55.678 56.100 -0.085 0.000 1.142 201 R CB 0.402 30.616 30.300 -0.145 0.000 1.110 201 R HN 0.485 nan 8.270 nan 0.000 0.549 202 Q N 0.696 120.474 119.800 -0.037 0.000 2.118 202 Q HA -0.258 4.232 4.340 0.250 0.000 0.211 202 Q C 1.438 177.442 176.000 0.006 0.000 0.998 202 Q CA 1.862 57.577 55.803 -0.146 0.000 0.872 202 Q CB 0.051 28.453 28.738 -0.560 0.000 0.925 202 Q HN 0.548 nan 8.270 nan 0.000 0.414 203 E N 0.482 120.643 120.200 -0.064 0.000 2.153 203 E HA -0.172 4.328 4.350 0.250 0.000 0.194 203 E C 1.941 178.525 176.600 -0.026 0.000 0.988 203 E CA 1.023 57.403 56.400 -0.033 0.000 0.811 203 E CB -0.083 29.574 29.700 -0.072 0.000 0.746 203 E HN 0.482 nan 8.360 nan 0.000 0.466 204 Q N -0.915 118.776 119.800 -0.182 0.000 2.083 204 Q HA -0.125 4.365 4.340 0.250 0.000 0.198 204 Q C 2.065 178.100 176.000 0.058 0.000 0.969 204 Q CA 1.041 56.604 55.803 -0.400 0.000 0.838 204 Q CB -0.219 28.025 28.738 -0.824 0.000 0.900 204 Q HN 0.362 nan 8.270 nan 0.000 0.436 205 W N 1.507 122.917 121.300 0.184 0.000 2.358 205 W HA -0.141 4.615 4.660 0.161 0.000 0.303 205 W C 2.139 178.896 176.519 0.397 0.000 1.208 205 W CA 0.715 58.307 57.345 0.411 0.000 1.274 205 W CB 0.160 29.970 29.460 0.583 0.000 1.138 205 W HN 0.049 nan 8.180 nan 0.000 0.515 206 K N -0.072 120.630 120.400 0.504 0.000 2.097 206 K HA -0.176 4.294 4.320 0.250 0.000 0.206 206 K C 1.720 178.503 176.600 0.306 0.000 1.049 206 K CA 1.204 57.709 56.287 0.363 0.000 0.933 206 K CB -0.270 32.368 32.500 0.229 0.000 0.717 206 K HN 0.066 nan 8.250 nan 0.000 0.442 207 E N 1.081 121.458 120.200 0.296 0.000 2.072 207 E HA -0.092 4.408 4.350 0.250 0.000 0.190 207 E C 2.147 178.886 176.600 0.232 0.000 0.982 207 E CA 0.784 57.344 56.400 0.267 0.000 0.803 207 E CB -0.143 29.794 29.700 0.394 0.000 0.755 207 E HN 0.275 nan 8.360 nan 0.000 0.453 208 L N 0.461 121.879 121.223 0.325 0.000 2.046 208 L HA -0.162 4.328 4.340 0.250 0.000 0.208 208 L C 2.499 179.455 176.870 0.143 0.000 1.077 208 L CA 1.193 56.210 54.840 0.295 0.000 0.747 208 L CB -0.444 41.904 42.059 0.481 0.000 0.896 208 L HN 0.065 nan 8.230 nan 0.000 0.432 209 A N -0.967 121.857 122.820 0.006 0.000 1.902 209 A HA -0.218 4.252 4.320 0.250 0.000 0.217 209 A C 2.487 179.901 177.584 -0.284 0.000 1.181 209 A CA 2.132 53.795 52.037 -0.623 0.000 0.623 209 A CB -0.673 17.968 19.000 -0.598 0.000 0.818 209 A HN 0.372 nan 8.150 nan 0.000 0.443 210 S N -1.046 114.608 115.700 -0.076 0.000 2.370 210 S HA -0.157 4.463 4.470 0.250 0.000 0.226 210 S C 1.965 176.535 174.600 -0.049 0.000 1.033 210 S CA 1.449 59.624 58.200 -0.041 0.000 1.011 210 S CB -0.514 62.699 63.200 0.022 0.000 0.852 210 S HN 0.502 nan 8.310 nan 0.000 0.457 211 V N 1.274 121.169 119.914 -0.032 0.000 2.379 211 V HA -0.073 4.197 4.120 0.250 0.000 0.245 211 V C 2.056 178.119 176.094 -0.051 0.000 1.044 211 V CA 1.543 63.820 62.300 -0.039 0.000 1.036 211 V CB -0.371 31.428 31.823 -0.041 0.000 0.664 211 V HN 0.362 nan 8.190 nan 0.000 0.453 212 V N 0.408 120.291 119.914 -0.052 0.000 2.407 212 V HA -0.281 3.989 4.120 0.250 0.000 0.248 212 V C 2.496 178.566 176.094 -0.041 0.000 1.055 212 V CA 2.620 64.905 62.300 -0.025 0.000 1.049 212 V CB -0.756 31.109 31.823 0.070 0.000 0.662 212 V HN 0.633 nan 8.190 nan 0.000 0.455 213 K N 0.229 120.577 120.400 -0.086 0.000 2.026 213 K HA -0.263 4.207 4.320 0.250 0.000 0.208 213 K C 2.260 178.831 176.600 -0.048 0.000 1.048 213 K CA 1.964 58.208 56.287 -0.073 0.000 0.929 213 K CB -0.132 32.306 32.500 -0.103 0.000 0.713 213 K HN 0.281 nan 8.250 nan 0.000 0.439 214 K N 0.597 120.969 120.400 -0.047 0.000 2.057 214 K HA -0.075 4.395 4.320 0.250 0.000 0.207 214 K C 1.758 178.338 176.600 -0.033 0.000 1.049 214 K CA 1.346 57.611 56.287 -0.036 0.000 0.931 214 K CB 0.154 32.634 32.500 -0.034 0.000 0.714 214 K HN 0.104 nan 8.250 nan 0.000 0.440 215 R N 0.310 120.788 120.500 -0.037 0.000 2.310 215 R HA 0.036 4.526 4.340 0.250 0.000 0.202 215 R C 0.196 176.481 176.300 -0.025 0.000 0.933 215 R CA 0.422 56.501 56.100 -0.036 0.000 1.054 215 R CB -0.646 29.622 30.300 -0.053 0.000 0.985 215 R HN 0.271 nan 8.270 nan 0.000 0.489 216 N N 1.387 120.074 118.700 -0.022 0.000 2.688 216 N HA -0.177 4.713 4.740 0.250 0.000 0.258 216 N C -1.020 174.497 175.510 0.012 0.000 1.016 216 N CA 0.410 53.452 53.050 -0.014 0.000 0.747 216 N CB -1.119 37.349 38.487 -0.032 0.000 0.895 216 N HN 0.260 nan 8.380 nan 0.000 0.543 217 L N 0.156 121.395 121.223 0.026 0.000 2.399 217 L HA 0.470 4.960 4.340 0.250 0.000 0.265 217 L C 0.816 177.738 176.870 0.086 0.000 1.089 217 L CA -1.228 53.645 54.840 0.056 0.000 0.802 217 L CB 0.937 43.003 42.059 0.012 0.000 1.180 217 L HN 0.246 nan 8.230 nan 0.000 0.454 218 L N 2.223 123.501 121.223 0.092 0.000 2.260 218 L HA 0.501 4.991 4.340 0.250 0.000 0.289 218 L C 0.103 177.004 176.870 0.052 0.000 1.057 218 L CA 0.096 54.966 54.840 0.050 0.000 0.811 218 L CB 1.006 42.997 42.059 -0.113 0.000 1.184 218 L HN 0.660 nan 8.230 nan 0.000 0.429 219 A N 4.951 127.840 122.820 0.116 0.000 2.276 219 A HA 0.362 4.832 4.320 0.250 0.000 0.300 219 A C -1.317 176.357 177.584 0.150 0.000 1.235 219 A CA -0.305 51.801 52.037 0.115 0.000 0.867 219 A CB 0.114 19.247 19.000 0.221 0.000 1.137 219 A HN 0.647 nan 8.150 nan 0.000 0.527 220 Y N 3.341 123.614 120.300 -0.045 0.000 2.402 220 Y HA 0.554 5.251 4.550 0.246 0.000 0.332 220 Y C -1.369 174.513 175.900 -0.029 0.000 0.960 220 Y CA -1.886 56.242 58.100 0.047 0.000 1.228 220 Y CB 0.355 38.861 38.460 0.075 0.000 1.120 220 Y HN 0.553 nan 8.280 nan 0.000 0.491 221 F N 4.095 124.256 119.950 0.351 0.000 2.404 221 F HA 0.226 4.891 4.527 0.229 0.000 0.345 221 F C 0.365 176.281 175.800 0.194 0.000 1.110 221 F CA -0.352 57.744 58.000 0.160 0.000 1.130 221 F CB 0.862 39.862 39.000 0.000 0.000 1.129 221 F HN 0.374 nan 8.300 nan 0.000 0.500 222 D N 5.059 125.604 120.400 0.243 0.000 2.443 222 D HA 0.187 4.977 4.640 0.250 0.000 0.221 222 D C -0.822 175.562 176.300 0.141 0.000 1.097 222 D CA -0.272 53.806 54.000 0.129 0.000 0.865 222 D CB 0.811 41.599 40.800 -0.019 0.000 1.034 222 D HN 0.500 nan 8.370 nan 0.000 0.511 223 M N 3.883 123.543 119.600 0.100 0.000 2.480 223 M HA 0.446 5.076 4.480 0.250 0.000 0.320 223 M C -0.057 176.185 176.300 -0.096 0.000 1.141 223 M CA -0.487 54.837 55.300 0.040 0.000 1.102 223 M CB 0.838 33.439 32.600 0.002 0.000 1.249 223 M HN 0.385 nan 8.290 nan 0.000 0.446 224 A N 2.696 125.408 122.820 -0.181 0.000 2.267 224 A HA 0.159 4.629 4.320 0.250 0.000 0.213 224 A C 0.111 177.212 177.584 -0.805 0.000 1.192 224 A CA 0.418 52.130 52.037 -0.542 0.000 0.851 224 A CB -0.010 18.535 19.000 -0.758 0.000 0.881 224 A HN 0.835 nan 8.150 nan 0.000 0.494 225 Y N -0.268 120.020 120.300 -0.020 0.000 2.715 225 Y HA 0.293 4.981 4.550 0.229 0.000 0.255 225 Y C 0.583 176.548 175.900 0.109 0.000 1.139 225 Y CA -0.794 57.338 58.100 0.053 0.000 1.151 225 Y CB -0.086 38.467 38.460 0.154 0.000 1.201 225 Y HN 0.346 nan 8.280 nan 0.000 0.556 226 Q N 1.083 120.952 119.800 0.114 0.000 2.244 226 Q HA 0.310 4.799 4.340 0.250 0.000 0.278 226 Q C 1.218 177.299 176.000 0.135 0.000 1.093 226 Q CA 1.486 57.348 55.803 0.098 0.000 0.916 226 Q CB 0.217 28.963 28.738 0.013 0.000 1.159 226 Q HN 0.815 nan 8.270 nan 0.000 0.384 227 G N 3.918 112.781 108.800 0.104 0.000 2.317 227 G HA2 -0.360 3.750 3.960 0.250 0.000 0.227 227 G HA3 -0.360 3.750 3.960 0.250 0.000 0.227 227 G C 0.293 175.229 174.900 0.061 0.000 1.042 227 G CA 0.254 45.368 45.100 0.023 0.000 0.623 227 G HN 0.688 nan 8.290 nan 0.000 0.509 228 F N 2.396 122.364 119.950 0.029 0.000 2.259 228 F HA 0.442 5.106 4.527 0.229 0.000 0.298 228 F C 2.656 178.477 175.800 0.036 0.000 1.088 228 F CA 2.113 60.140 58.000 0.044 0.000 1.358 228 F CB -0.184 38.907 39.000 0.150 0.000 1.040 228 F HN 0.380 nan 8.300 nan 0.000 0.505 229 A N -0.434 122.495 122.820 0.183 0.000 1.832 229 A HA -0.163 4.307 4.320 0.250 0.000 0.214 229 A C 2.212 179.780 177.584 -0.026 0.000 1.200 229 A CA 2.143 54.233 52.037 0.088 0.000 0.610 229 A CB -1.212 17.890 19.000 0.169 0.000 0.842 229 A HN 0.419 nan 8.150 nan 0.000 0.444 230 S N -3.188 112.503 115.700 -0.016 0.000 2.540 230 S HA 0.431 5.051 4.470 0.250 0.000 0.222 230 S C 1.299 175.851 174.600 -0.081 0.000 1.008 230 S CA 1.123 59.297 58.200 -0.044 0.000 0.939 230 S CB 0.394 63.588 63.200 -0.010 0.000 0.865 230 S HN 2.059 nan 8.310 nan 0.000 0.499 231 G N 1.129 109.868 108.800 -0.101 0.000 2.179 231 G HA2 -0.207 3.903 3.960 0.250 0.000 0.260 231 G HA3 -0.207 3.903 3.960 0.250 0.000 0.260 231 G C -0.321 174.503 174.900 -0.126 0.000 0.977 231 G CA 0.266 45.285 45.100 -0.135 0.000 0.641 231 G HN 0.661 nan 8.290 nan 0.000 0.533 232 D N 0.367 120.715 120.400 -0.087 0.000 2.462 232 D HA 0.435 5.225 4.640 0.250 0.000 0.245 232 D C 1.958 178.224 176.300 -0.056 0.000 1.122 232 D CA -0.290 53.663 54.000 -0.078 0.000 0.864 232 D CB 0.572 41.341 40.800 -0.052 0.000 1.098 232 D HN 0.438 nan 8.370 nan 0.000 0.541 233 I N 1.716 122.234 120.570 -0.086 0.000 2.335 233 I HA -0.200 4.120 4.170 0.250 0.000 0.251 233 I C 1.172 177.276 176.117 -0.021 0.000 1.129 233 I CA 0.862 62.132 61.300 -0.051 0.000 1.402 233 I CB -0.123 37.838 38.000 -0.064 0.000 1.069 233 I HN 0.106 nan 8.210 nan 0.000 0.424 234 N N 1.577 120.266 118.700 -0.018 0.000 2.135 234 N HA -0.178 4.712 4.740 0.250 0.000 0.186 234 N C 2.041 177.589 175.510 0.064 0.000 1.027 234 N CA 1.606 54.661 53.050 0.009 0.000 0.849 234 N CB -0.504 37.987 38.487 0.007 0.000 1.002 234 N HN 0.508 nan 8.380 nan 0.000 0.425 235 R N 1.209 121.742 120.500 0.055 0.000 2.081 235 R HA -0.100 4.390 4.340 0.250 0.000 0.235 235 R C 0.885 177.250 176.300 0.108 0.000 1.131 235 R CA 1.484 57.633 56.100 0.081 0.000 0.960 235 R CB -0.024 30.287 30.300 0.018 0.000 0.856 235 R HN 0.033 nan 8.270 nan 0.000 0.436 236 D N 0.307 120.750 120.400 0.071 0.000 2.178 236 D HA -0.117 4.673 4.640 0.250 0.000 0.201 236 D C 1.223 177.558 176.300 0.058 0.000 0.980 236 D CA 1.533 55.585 54.000 0.086 0.000 0.842 236 D CB -0.013 40.838 40.800 0.085 0.000 0.948 236 D HN 0.420 nan 8.370 nan 0.000 0.472 237 A N -0.816 122.011 122.820 0.012 0.000 2.345 237 A HA 0.088 4.558 4.320 0.250 0.000 0.225 237 A C 1.691 179.203 177.584 -0.120 0.000 1.243 237 A CA -0.359 51.623 52.037 -0.092 0.000 0.875 237 A CB -0.857 18.073 19.000 -0.116 0.000 0.929 237 A HN 0.286 nan 8.150 nan 0.000 0.502 238 W N 0.942 122.140 121.300 -0.170 0.000 2.317 238 W HA -0.330 4.441 4.660 0.184 0.000 0.318 238 W C 2.223 178.600 176.519 -0.237 0.000 1.227 238 W CA 2.894 60.145 57.345 -0.157 0.000 1.269 238 W CB -0.058 29.346 29.460 -0.092 0.000 1.155 238 W HN 0.374 nan 8.180 nan 0.000 0.484 239 A N -0.019 122.673 122.820 -0.213 0.000 1.902 239 A HA -0.207 4.263 4.320 0.250 0.000 0.217 239 A C 1.919 179.053 177.584 -0.750 0.000 1.181 239 A CA 1.829 53.457 52.037 -0.682 0.000 0.623 239 A CB -1.279 16.675 19.000 -1.744 0.000 0.818 239 A HN 0.497 nan 8.150 nan 0.000 0.443 240 L N -0.094 120.554 121.223 -0.959 0.000 2.017 240 L HA -0.142 4.348 4.340 0.250 0.000 0.208 240 L C 2.365 178.869 176.870 -0.610 0.000 1.073 240 L CA 2.132 56.238 54.840 -1.223 0.000 0.745 240 L CB -0.599 40.827 42.059 -1.054 0.000 0.894 240 L HN 0.343 nan 8.230 nan 0.000 0.432 241 R N -1.519 118.685 120.500 -0.493 0.000 2.081 241 R HA -0.210 4.280 4.340 0.250 0.000 0.235 241 R C 2.362 178.443 176.300 -0.364 0.000 1.131 241 R CA 1.502 57.374 56.100 -0.379 0.000 0.960 241 R CB -0.757 29.337 30.300 -0.344 0.000 0.856 241 R HN 0.554 nan 8.270 nan 0.000 0.436 242 H N 0.098 118.805 119.070 -0.605 0.000 2.321 242 H HA -0.117 4.588 4.556 0.249 0.000 0.300 242 H C 1.582 176.820 175.328 -0.149 0.000 1.087 242 H CA 1.753 57.474 56.048 -0.546 0.000 1.319 242 H CB -0.141 29.040 29.762 -0.969 0.000 1.379 242 H HN 0.029 nan 8.280 nan 0.000 0.501 243 F N 0.420 120.173 119.950 -0.328 0.000 2.069 243 F HA -0.168 4.515 4.527 0.260 0.000 0.298 243 F C 2.571 178.253 175.800 -0.196 0.000 1.113 243 F CA 1.436 59.332 58.000 -0.172 0.000 1.214 243 F CB -0.809 38.235 39.000 0.073 0.000 0.978 243 F HN 0.202 nan 8.300 nan 0.000 0.474 244 I N -0.221 120.342 120.570 -0.011 0.000 2.286 244 I HA -0.293 4.026 4.170 0.250 0.000 0.248 244 I C 2.446 178.499 176.117 -0.108 0.000 1.115 244 I CA 1.769 63.034 61.300 -0.058 0.000 1.392 244 I CB -0.607 37.340 38.000 -0.088 0.000 1.065 244 I HN 0.221 nan 8.210 nan 0.000 0.418 245 E N 0.809 120.903 120.200 -0.176 0.000 2.153 245 E HA -0.239 4.260 4.350 0.250 0.000 0.194 245 E C 1.858 178.346 176.600 -0.188 0.000 0.988 245 E CA 0.920 57.215 56.400 -0.174 0.000 0.811 245 E CB 0.126 29.709 29.700 -0.196 0.000 0.746 245 E HN 0.420 nan 8.360 nan 0.000 0.466 246 Q N -0.502 119.134 119.800 -0.273 0.000 2.482 246 Q HA 0.051 4.541 4.340 0.250 0.000 0.209 246 Q C 0.982 176.896 176.000 -0.144 0.000 0.961 246 Q CA 0.899 56.553 55.803 -0.249 0.000 0.945 246 Q CB 0.836 29.348 28.738 -0.377 0.000 1.012 246 Q HN 0.502 nan 8.270 nan 0.000 0.515 247 G N 1.114 109.853 108.800 -0.102 0.000 2.132 247 G HA2 -0.245 3.865 3.960 0.250 0.000 0.228 247 G HA3 -0.245 3.865 3.960 0.250 0.000 0.228 247 G C 0.048 174.930 174.900 -0.029 0.000 1.000 247 G CA -0.145 44.921 45.100 -0.056 0.000 0.693 247 G HN 0.334 nan 8.290 nan 0.000 0.515 248 I N 1.385 121.947 120.570 -0.013 0.000 2.304 248 I HA 0.269 4.589 4.170 0.250 0.000 0.291 248 I C -0.648 175.519 176.117 0.082 0.000 1.018 248 I CA -0.701 60.632 61.300 0.056 0.000 1.260 248 I CB 1.073 39.143 38.000 0.117 0.000 1.390 248 I HN -0.106 nan 8.210 nan 0.000 0.475 249 D N 7.139 127.582 120.400 0.072 0.000 2.411 249 D HA 0.218 5.007 4.640 0.250 0.000 0.225 249 D C 0.205 176.558 176.300 0.089 0.000 1.156 249 D CA -0.026 54.011 54.000 0.063 0.000 0.874 249 D CB 1.225 42.056 40.800 0.052 0.000 1.034 249 D HN 0.287 nan 8.370 nan 0.000 0.502 250 V N 0.496 120.467 119.914 0.095 0.000 3.403 250 V HA 0.682 4.952 4.120 0.250 0.000 0.305 250 V C 0.313 176.416 176.094 0.014 0.000 1.060 250 V CA -0.723 61.650 62.300 0.121 0.000 1.053 250 V CB 1.574 33.527 31.823 0.217 0.000 1.198 250 V HN 0.222 nan 8.190 nan 0.000 0.447 251 V N 0.534 120.436 119.914 -0.020 0.000 2.769 251 V HA 0.920 5.189 4.120 0.250 0.000 0.312 251 V C -0.768 175.273 176.094 -0.090 0.000 1.061 251 V CA -0.653 61.515 62.300 -0.219 0.000 0.931 251 V CB 1.261 32.913 31.823 -0.286 0.000 1.010 251 V HN 1.444 nan 8.190 nan 0.000 0.433 252 L N 2.863 123.982 121.223 -0.173 0.000 2.505 252 L HA 0.849 5.339 4.340 0.250 0.000 0.259 252 L C -0.668 176.323 176.870 0.202 0.000 0.952 252 L CA 0.011 54.923 54.840 0.120 0.000 0.840 252 L CB 2.220 44.262 42.059 -0.029 0.000 1.358 252 L HN 1.034 nan 8.230 nan 0.000 0.409 253 S N 2.793 118.725 115.700 0.386 0.000 2.478 253 S HA 0.696 5.316 4.470 0.250 0.000 0.312 253 S C -1.023 173.656 174.600 0.132 0.000 1.094 253 S CA -0.427 57.978 58.200 0.343 0.000 1.081 253 S CB 1.047 64.499 63.200 0.419 0.000 1.007 253 S HN 0.758 nan 8.310 nan 0.000 0.475 254 Q N 1.948 121.780 119.800 0.054 0.000 2.345 254 Q HA 0.616 5.106 4.340 0.250 0.000 0.268 254 Q C -1.144 174.778 176.000 -0.129 0.000 1.054 254 Q CA -0.685 55.057 55.803 -0.101 0.000 0.835 254 Q CB 2.188 30.819 28.738 -0.177 0.000 1.339 254 Q HN 0.609 nan 8.270 nan 0.000 0.447 255 S N 0.862 116.390 115.700 -0.287 0.000 2.526 255 S HA 0.485 5.105 4.470 0.250 0.000 0.293 255 S C -1.161 173.167 174.600 -0.453 0.000 1.092 255 S CA -0.335 57.707 58.200 -0.263 0.000 0.980 255 S CB 0.638 63.667 63.200 -0.285 0.000 1.048 255 S HN 0.650 nan 8.310 nan 0.000 0.483 256 Y N 2.351 122.584 120.300 -0.112 0.000 2.531 256 Y HA 0.380 5.086 4.550 0.262 0.000 0.249 256 Y C 1.955 177.703 175.900 -0.253 0.000 1.168 256 Y CA 0.180 58.200 58.100 -0.133 0.000 1.226 256 Y CB 0.036 38.444 38.460 -0.087 0.000 1.177 256 Y HN 0.805 nan 8.280 nan 0.000 0.527 257 A N 0.563 123.240 122.820 -0.239 0.000 1.908 257 A HA -0.220 4.250 4.320 0.250 0.000 0.218 257 A C 1.920 178.951 177.584 -0.922 0.000 1.181 257 A CA 2.072 53.815 52.037 -0.491 0.000 0.627 257 A CB -0.145 18.632 19.000 -0.371 0.000 0.818 257 A HN 0.352 nan 8.150 nan 0.000 0.445 258 K N -0.253 119.760 120.400 -0.644 0.000 2.190 258 K HA 0.013 4.483 4.320 0.250 0.000 0.202 258 K C 1.717 178.152 176.600 -0.275 0.000 1.045 258 K CA 1.072 56.992 56.287 -0.612 0.000 0.976 258 K CB -0.333 31.734 32.500 -0.722 0.000 0.849 258 K HN 0.791 nan 8.250 nan 0.000 0.468 259 N N 0.393 119.045 118.700 -0.081 0.000 2.289 259 N HA -0.164 4.726 4.740 0.250 0.000 0.184 259 N C 1.511 177.271 175.510 0.416 0.000 1.016 259 N CA 1.058 54.269 53.050 0.268 0.000 0.872 259 N CB -0.033 38.655 38.487 0.335 0.000 0.973 259 N HN 0.115 nan 8.380 nan 0.000 0.433 260 M N -0.829 118.878 119.600 0.179 0.000 2.292 260 M HA 0.221 4.850 4.480 0.250 0.000 0.286 260 M C 0.696 176.998 176.300 0.004 0.000 1.002 260 M CA 0.161 55.523 55.300 0.103 0.000 1.029 260 M CB 1.216 33.776 32.600 -0.067 0.000 1.537 260 M HN 0.340 nan 8.290 nan 0.000 0.543 261 G N 1.702 110.446 108.800 -0.093 0.000 2.249 261 G HA2 -0.252 3.858 3.960 0.250 0.000 0.273 261 G HA3 -0.252 3.858 3.960 0.250 0.000 0.273 261 G C 0.494 175.312 174.900 -0.137 0.000 1.036 261 G CA 0.029 45.063 45.100 -0.111 0.000 0.824 261 G HN 0.481 nan 8.290 nan 0.000 0.504 262 L N -1.246 119.826 121.223 -0.252 0.000 2.552 262 L HA 0.072 4.562 4.340 0.250 0.000 0.227 262 L C 2.485 179.303 176.870 -0.086 0.000 1.146 262 L CA 0.242 55.000 54.840 -0.137 0.000 0.858 262 L CB -0.487 41.501 42.059 -0.118 0.000 0.969 262 L HN 0.424 nan 8.230 nan 0.000 0.451 263 Y N 0.593 120.890 120.300 -0.004 0.000 1.674 263 Y HA -0.460 4.240 4.550 0.250 0.000 0.120 263 Y C 2.423 178.315 175.900 -0.013 0.000 0.894 263 Y CA 1.875 59.971 58.100 -0.007 0.000 0.587 263 Y CB -1.818 36.648 38.460 0.010 0.000 0.565 263 Y HN 0.225 nan 8.280 nan 0.000 0.702 264 G N -0.907 108.000 108.800 0.177 0.000 2.509 264 G HA2 -0.150 3.960 3.960 0.250 0.000 0.218 264 G HA3 -0.150 3.960 3.960 0.250 0.000 0.218 264 G C 1.285 176.197 174.900 0.020 0.000 1.124 264 G CA 1.025 46.173 45.100 0.079 0.000 0.776 264 G HN 0.489 nan 8.290 nan 0.000 0.547 265 E N 0.406 120.605 120.200 -0.002 0.000 2.358 265 E HA -0.027 4.473 4.350 0.250 0.000 0.195 265 E C 0.452 177.008 176.600 -0.073 0.000 1.010 265 E CA 0.052 56.423 56.400 -0.049 0.000 0.856 265 E CB 0.051 29.707 29.700 -0.072 0.000 0.795 265 E HN 0.196 nan 8.360 nan 0.000 0.504 266 R N -0.437 120.031 120.500 -0.054 0.000 3.084 266 R HA -0.154 4.335 4.340 0.250 0.000 0.258 266 R C -0.493 175.759 176.300 -0.080 0.000 0.914 266 R CA 0.792 56.858 56.100 -0.057 0.000 0.646 266 R CB -3.020 27.238 30.300 -0.069 0.000 1.330 266 R HN 0.155 nan 8.270 nan 0.000 0.465 267 A N 0.420 123.206 122.820 -0.058 0.000 2.303 267 A HA 0.856 5.326 4.320 0.250 0.000 0.320 267 A C 0.669 178.393 177.584 0.234 0.000 1.192 267 A CA 0.338 52.337 52.037 -0.064 0.000 0.821 267 A CB 1.835 20.697 19.000 -0.229 0.000 1.188 267 A HN 0.819 nan 8.150 nan 0.000 0.492 268 G N -0.297 108.701 108.800 0.331 0.000 2.600 268 G HA2 0.849 4.959 3.960 0.250 0.000 0.293 268 G HA3 0.849 4.959 3.960 0.250 0.000 0.293 268 G C -1.081 174.104 174.900 0.475 0.000 1.408 268 G CA 0.140 45.481 45.100 0.402 0.000 0.782 268 G HN 1.921 nan 8.290 nan 0.000 0.482 269 A N -0.978 122.033 122.820 0.319 0.000 2.604 269 A HA 0.753 5.222 4.320 0.250 0.000 0.295 269 A C -2.119 175.616 177.584 0.250 0.000 1.067 269 A CA -0.564 51.635 52.037 0.271 0.000 0.683 269 A CB 1.684 20.773 19.000 0.149 0.000 1.281 269 A HN 1.747 nan 8.150 nan 0.000 0.407 270 F N 1.374 121.381 119.950 0.095 0.000 2.467 270 F HA 0.749 5.425 4.527 0.249 0.000 0.336 270 F C -0.197 175.615 175.800 0.020 0.000 1.123 270 F CA 0.060 58.099 58.000 0.064 0.000 0.964 270 F CB 2.138 41.178 39.000 0.066 0.000 1.136 270 F HN 0.501 nan 8.300 nan 0.000 0.447 271 T N 5.473 119.546 114.554 -0.801 0.000 2.876 271 T HA 0.632 5.132 4.350 0.250 0.000 0.289 271 T C -1.284 172.898 174.700 -0.863 0.000 1.014 271 T CA -0.612 61.123 62.100 -0.609 0.000 0.986 271 T CB 1.847 70.553 68.868 -0.269 0.000 1.021 271 T HN 0.354 nan 8.240 nan 0.000 0.458 272 V N 4.127 123.727 119.914 -0.522 0.000 2.487 272 V HA 0.453 4.723 4.120 0.250 0.000 0.298 272 V C -0.472 175.543 176.094 -0.131 0.000 1.028 272 V CA -0.987 61.104 62.300 -0.349 0.000 0.860 272 V CB 1.625 33.273 31.823 -0.293 0.000 0.991 272 V HN 0.731 nan 8.190 nan 0.000 0.427 273 I N 3.939 124.466 120.570 -0.071 0.000 2.325 273 I HA 0.356 4.676 4.170 0.250 0.000 0.291 273 I C 0.325 176.451 176.117 0.015 0.000 1.019 273 I CA 0.193 61.492 61.300 -0.002 0.000 1.302 273 I CB 0.817 38.819 38.000 0.004 0.000 1.401 273 I HN 0.614 nan 8.210 nan 0.000 0.485 274 C N 5.583 124.892 119.300 0.014 0.000 2.423 274 C HA 0.414 5.024 4.460 0.250 0.000 0.378 274 C C 2.195 177.193 174.990 0.014 0.000 1.244 274 C CA -0.714 58.313 59.018 0.015 0.000 1.978 274 C CB 1.991 29.725 27.740 -0.010 0.000 2.252 274 C HN 0.826 nan 8.230 nan 0.000 0.526 275 R N 0.436 120.945 120.500 0.015 0.000 2.092 275 R HA -0.041 4.449 4.340 0.250 0.000 0.231 275 R C -0.220 176.077 176.300 -0.004 0.000 1.119 275 R CA 2.003 58.108 56.100 0.009 0.000 0.970 275 R CB 0.023 30.331 30.300 0.013 0.000 0.864 275 R HN 0.987 nan 8.270 nan 0.000 0.440 276 D N -4.534 115.856 120.400 -0.016 0.000 2.692 276 D HA 0.201 4.991 4.640 0.250 0.000 0.303 276 D C -0.066 176.199 176.300 -0.058 0.000 1.278 276 D CA -0.130 53.851 54.000 -0.032 0.000 0.852 276 D CB 0.472 41.255 40.800 -0.028 0.000 1.375 276 D HN -0.115 nan 8.370 nan 0.000 0.453 277 A N -0.216 122.559 122.820 -0.075 0.000 1.940 277 A HA -0.208 4.262 4.320 0.250 0.000 0.219 277 A C 1.826 179.353 177.584 -0.095 0.000 1.176 277 A CA 2.150 54.121 52.037 -0.110 0.000 0.631 277 A CB -0.907 18.024 19.000 -0.115 0.000 0.814 277 A HN 0.637 nan 8.150 nan 0.000 0.446 278 E N 0.702 120.863 120.200 -0.066 0.000 2.031 278 E HA -0.240 4.260 4.350 0.250 0.000 0.193 278 E C 1.870 178.440 176.600 -0.050 0.000 0.994 278 E CA 1.902 58.270 56.400 -0.053 0.000 0.800 278 E CB -0.599 29.079 29.700 -0.036 0.000 0.752 278 E HN 0.719 nan 8.360 nan 0.000 0.447 279 E N -0.114 120.061 120.200 -0.041 0.000 2.110 279 E HA -0.156 4.344 4.350 0.250 0.000 0.193 279 E C 1.949 178.521 176.600 -0.047 0.000 0.988 279 E CA 1.207 57.589 56.400 -0.029 0.000 0.804 279 E CB -0.216 29.478 29.700 -0.010 0.000 0.745 279 E HN 0.331 nan 8.360 nan 0.000 0.458 280 A N 1.366 124.141 122.820 -0.075 0.000 1.933 280 A HA -0.192 4.278 4.320 0.250 0.000 0.218 280 A C 1.991 179.507 177.584 -0.113 0.000 1.175 280 A CA 1.441 53.411 52.037 -0.112 0.000 0.628 280 A CB -0.306 18.592 19.000 -0.171 0.000 0.814 280 A HN 0.107 nan 8.150 nan 0.000 0.444 281 K N -0.153 120.188 120.400 -0.099 0.000 2.097 281 K HA -0.092 4.377 4.320 0.250 0.000 0.205 281 K C 2.107 178.668 176.600 -0.065 0.000 1.050 281 K CA 1.210 57.446 56.287 -0.084 0.000 0.938 281 K CB -0.286 32.170 32.500 -0.072 0.000 0.718 281 K HN 0.517 nan 8.250 nan 0.000 0.442 282 R N 0.694 121.160 120.500 -0.058 0.000 2.066 282 R HA -0.045 4.445 4.340 0.250 0.000 0.232 282 R C 2.464 178.725 176.300 -0.066 0.000 1.131 282 R CA 1.052 57.121 56.100 -0.052 0.000 0.955 282 R CB -0.644 29.629 30.300 -0.044 0.000 0.851 282 R HN -0.067 nan 8.270 nan 0.000 0.432 283 V N 1.576 121.451 119.914 -0.066 0.000 2.343 283 V HA -0.252 4.017 4.120 0.250 0.000 0.247 283 V C 2.404 178.437 176.094 -0.101 0.000 1.051 283 V CA 1.956 64.212 62.300 -0.073 0.000 1.036 283 V CB -0.536 31.251 31.823 -0.060 0.000 0.654 283 V HN 0.409 nan 8.190 nan 0.000 0.451 284 E N 0.706 120.848 120.200 -0.096 0.000 2.085 284 E HA -0.261 4.238 4.350 0.250 0.000 0.194 284 E C 2.386 178.961 176.600 -0.041 0.000 0.994 284 E CA 1.772 58.125 56.400 -0.077 0.000 0.801 284 E CB -0.151 29.502 29.700 -0.078 0.000 0.743 284 E HN 0.734 nan 8.360 nan 0.000 0.453 285 S N 0.287 115.966 115.700 -0.035 0.000 2.370 285 S HA -0.220 4.400 4.470 0.250 0.000 0.226 285 S C 1.972 176.583 174.600 0.018 0.000 1.033 285 S CA 1.137 59.330 58.200 -0.012 0.000 1.011 285 S CB -0.301 62.891 63.200 -0.013 0.000 0.852 285 S HN 0.258 nan 8.310 nan 0.000 0.457 286 Q N 1.147 120.958 119.800 0.020 0.000 2.119 286 Q HA 0.135 4.625 4.340 0.250 0.000 0.201 286 Q C 2.426 178.537 176.000 0.185 0.000 0.972 286 Q CA 1.060 56.924 55.803 0.101 0.000 0.847 286 Q CB -0.627 28.066 28.738 -0.075 0.000 0.903 286 Q HN 0.592 nan 8.270 nan 0.000 0.433 287 L N 0.554 121.834 121.223 0.094 0.000 2.093 287 L HA -0.187 4.303 4.340 0.250 0.000 0.208 287 L C 2.357 179.259 176.870 0.054 0.000 1.085 287 L CA 1.219 56.104 54.840 0.075 0.000 0.755 287 L CB -0.286 41.757 42.059 -0.027 0.000 0.904 287 L HN 0.160 nan 8.230 nan 0.000 0.435 288 K N 0.189 120.605 120.400 0.027 0.000 2.097 288 K HA -0.130 4.340 4.320 0.250 0.000 0.206 288 K C 2.040 178.637 176.600 -0.004 0.000 1.049 288 K CA 1.248 57.535 56.287 0.000 0.000 0.933 288 K CB -0.202 32.294 32.500 -0.006 0.000 0.717 288 K HN 0.227 nan 8.250 nan 0.000 0.442 289 I N 0.878 121.468 120.570 0.035 0.000 2.286 289 I HA -0.268 4.051 4.170 0.250 0.000 0.248 289 I C 2.272 178.408 176.117 0.032 0.000 1.115 289 I CA 0.738 62.062 61.300 0.040 0.000 1.392 289 I CB -0.112 37.937 38.000 0.083 0.000 1.065 289 I HN 0.109 nan 8.210 nan 0.000 0.418 290 L N 0.650 121.913 121.223 0.067 0.000 2.072 290 L HA -0.107 4.383 4.340 0.250 0.000 0.205 290 L C 2.259 179.098 176.870 -0.052 0.000 1.079 290 L CA 1.774 56.644 54.840 0.050 0.000 0.752 290 L CB -0.269 41.881 42.059 0.152 0.000 0.906 290 L HN 0.095 nan 8.230 nan 0.000 0.436 291 I N -1.012 119.494 120.570 -0.107 0.000 2.252 291 I HA -0.259 4.061 4.170 0.250 0.000 0.245 291 I C 2.665 178.539 176.117 -0.404 0.000 1.102 291 I CA 0.977 62.094 61.300 -0.306 0.000 1.385 291 I CB -0.376 37.464 38.000 -0.267 0.000 1.064 291 I HN 0.269 nan 8.210 nan 0.000 0.414 292 R N 1.297 121.656 120.500 -0.235 0.000 2.115 292 R HA -0.194 4.295 4.340 0.250 0.000 0.239 292 R C -0.680 175.509 176.300 -0.184 0.000 1.133 292 R CA 2.295 58.275 56.100 -0.199 0.000 0.935 292 R CB -1.241 28.987 30.300 -0.120 0.000 0.853 292 R HN 0.253 nan 8.270 nan 0.000 0.433 293 P HA -0.042 nan 4.420 nan 0.000 0.242 293 P C 0.638 177.880 177.300 -0.096 0.000 1.197 293 P CA 1.214 64.259 63.100 -0.091 0.000 0.765 293 P CB 0.069 31.735 31.700 -0.058 0.000 0.936 294 M N -1.906 117.589 119.600 -0.174 0.000 2.412 294 M HA 0.061 4.690 4.480 0.250 0.000 0.263 294 M C 0.912 177.209 176.300 -0.006 0.000 1.122 294 M CA 1.473 56.708 55.300 -0.109 0.000 1.179 294 M CB 0.018 32.553 32.600 -0.108 0.000 1.335 294 M HN 0.016 nan 8.290 nan 0.000 0.465 295 Y N -4.436 115.851 120.300 -0.023 0.000 2.991 295 Y HA 0.504 5.204 4.550 0.249 0.000 0.289 295 Y C 0.973 176.843 175.900 -0.050 0.000 1.008 295 Y CA 0.000 58.083 58.100 -0.029 0.000 1.266 295 Y CB -0.297 38.152 38.460 -0.019 0.000 1.401 295 Y HN 0.164 nan 8.280 nan 0.000 0.587 296 S N 1.302 116.879 115.700 -0.205 0.000 1.552 296 S HA -0.333 4.287 4.470 0.250 0.000 0.237 296 S C -0.011 174.503 174.600 -0.142 0.000 0.756 296 S CA 2.276 60.371 58.200 -0.175 0.000 1.349 296 S CB -1.765 61.342 63.200 -0.155 0.000 1.675 296 S HN 1.172 nan 8.310 nan 0.000 0.517 297 N N 0.929 119.651 118.700 0.036 0.000 2.598 297 N HA 0.684 5.574 4.740 0.250 0.000 0.263 297 N C -3.341 172.331 175.510 0.269 0.000 1.254 297 N CA -1.171 51.941 53.050 0.104 0.000 0.863 297 N CB 1.470 39.936 38.487 -0.036 0.000 1.586 297 N HN 0.283 nan 8.380 nan 0.000 0.491 298 P HA 0.360 nan 4.420 nan 0.000 0.276 298 P C -2.622 174.682 177.300 0.008 0.000 1.244 298 P CA -1.171 61.985 63.100 0.093 0.000 0.801 298 P CB -0.079 31.678 31.700 0.096 0.000 1.006 299 P HA 0.059 nan 4.420 nan 0.000 0.267 299 P C 1.077 178.318 177.300 -0.098 0.000 1.205 299 P CA 0.061 63.118 63.100 -0.071 0.000 0.765 299 P CB 0.466 32.106 31.700 -0.100 0.000 0.828 300 M N 2.508 122.065 119.600 -0.072 0.000 2.236 300 M HA -0.130 4.500 4.480 0.250 0.000 0.266 300 M C 1.420 177.640 176.300 -0.132 0.000 1.070 300 M CA 1.579 56.823 55.300 -0.093 0.000 1.137 300 M CB -0.916 31.657 32.600 -0.045 0.000 1.378 300 M HN 0.068 nan 8.290 nan 0.000 0.426 301 N N 1.186 119.819 118.700 -0.113 0.000 2.018 301 N HA -0.121 4.769 4.740 0.250 0.000 0.196 301 N C 1.948 177.358 175.510 -0.166 0.000 1.043 301 N CA 2.803 55.783 53.050 -0.117 0.000 0.856 301 N CB -0.765 37.672 38.487 -0.084 0.000 1.042 301 N HN 0.538 nan 8.380 nan 0.000 0.423 302 G N -0.390 108.292 108.800 -0.195 0.000 2.446 302 G HA2 -0.221 3.889 3.960 0.250 0.000 0.217 302 G HA3 -0.221 3.889 3.960 0.250 0.000 0.217 302 G C 1.575 176.232 174.900 -0.404 0.000 1.168 302 G CA 1.291 46.239 45.100 -0.253 0.000 0.771 302 G HN 0.533 nan 8.290 nan 0.000 0.551 303 A N 0.718 123.214 122.820 -0.539 0.000 1.877 303 A HA -0.036 4.434 4.320 0.250 0.000 0.216 303 A C 2.442 179.781 177.584 -0.407 0.000 1.186 303 A CA 1.774 53.316 52.037 -0.825 0.000 0.620 303 A CB -0.442 18.105 19.000 -0.755 0.000 0.822 303 A HN 0.365 nan 8.150 nan 0.000 0.443 304 R N -0.651 119.698 120.500 -0.252 0.000 2.083 304 R HA -0.107 4.383 4.340 0.250 0.000 0.237 304 R C 2.044 178.257 176.300 -0.146 0.000 1.137 304 R CA 1.777 57.788 56.100 -0.147 0.000 0.951 304 R CB -0.540 29.695 30.300 -0.109 0.000 0.851 304 R HN 0.597 nan 8.270 nan 0.000 0.434 305 I N 0.351 120.815 120.570 -0.176 0.000 2.142 305 I HA -0.284 4.036 4.170 0.250 0.000 0.240 305 I C 2.611 178.600 176.117 -0.212 0.000 1.078 305 I CA 1.449 62.647 61.300 -0.170 0.000 1.343 305 I CB -0.396 37.507 38.000 -0.161 0.000 1.046 305 I HN 0.215 nan 8.210 nan 0.000 0.405 306 A N -0.460 122.191 122.820 -0.282 0.000 1.898 306 A HA -0.228 4.242 4.320 0.250 0.000 0.216 306 A C 2.482 179.935 177.584 -0.218 0.000 1.181 306 A CA 2.143 53.967 52.037 -0.355 0.000 0.620 306 A CB -0.827 17.846 19.000 -0.545 0.000 0.819 306 A HN 0.400 nan 8.150 nan 0.000 0.442 307 S N -0.824 114.831 115.700 -0.076 0.000 2.368 307 S HA -0.138 4.482 4.470 0.250 0.000 0.225 307 S C 1.922 176.486 174.600 -0.059 0.000 1.030 307 S CA 1.521 59.715 58.200 -0.011 0.000 0.999 307 S CB -0.427 62.802 63.200 0.048 0.000 0.844 307 S HN 0.382 nan 8.310 nan 0.000 0.459 308 L N 1.698 122.874 121.223 -0.077 0.000 2.042 308 L HA 0.042 4.532 4.340 0.250 0.000 0.210 308 L C 2.088 178.915 176.870 -0.071 0.000 1.076 308 L CA 1.656 56.458 54.840 -0.064 0.000 0.749 308 L CB -0.792 41.227 42.059 -0.066 0.000 0.893 308 L HN 0.423 nan 8.230 nan 0.000 0.432 309 I N -1.365 119.131 120.570 -0.123 0.000 2.142 309 I HA -0.336 3.984 4.170 0.250 0.000 0.240 309 I C 2.307 178.370 176.117 -0.090 0.000 1.078 309 I CA 1.323 62.545 61.300 -0.131 0.000 1.343 309 I CB -0.297 37.541 38.000 -0.269 0.000 1.046 309 I HN 0.205 nan 8.210 nan 0.000 0.405 310 L N 0.373 121.509 121.223 -0.144 0.000 2.141 310 L HA -0.155 4.335 4.340 0.250 0.000 0.209 310 L C 1.763 178.624 176.870 -0.015 0.000 1.094 310 L CA 1.060 55.854 54.840 -0.077 0.000 0.763 310 L CB -0.518 41.463 42.059 -0.130 0.000 0.908 310 L HN 0.335 nan 8.230 nan 0.000 0.437 311 N N -1.335 117.351 118.700 -0.023 0.000 2.299 311 N HA 0.027 4.916 4.740 0.250 0.000 0.187 311 N C 0.019 175.533 175.510 0.007 0.000 1.099 311 N CA 0.369 53.418 53.050 -0.002 0.000 0.867 311 N CB 0.556 39.042 38.487 -0.001 0.000 0.974 311 N HN 0.137 nan 8.380 nan 0.000 0.477 312 T N 2.070 116.629 114.554 0.007 0.000 2.821 312 T HA 0.244 4.743 4.350 0.250 0.000 0.307 312 T C -1.799 172.920 174.700 0.032 0.000 1.034 312 T CA -1.456 60.653 62.100 0.015 0.000 0.953 312 T CB 2.528 71.400 68.868 0.006 0.000 0.968 312 T HN -0.099 nan 8.240 nan 0.000 0.462 313 P HA -0.198 nan 4.420 nan 0.000 0.216 313 P C 1.460 178.788 177.300 0.048 0.000 1.154 313 P CA 1.043 64.167 63.100 0.040 0.000 0.865 313 P CB 0.398 32.115 31.700 0.030 0.000 0.789 314 E N -0.523 119.701 120.200 0.039 0.000 2.072 314 E HA -0.144 4.356 4.350 0.250 0.000 0.191 314 E C 1.945 178.579 176.600 0.057 0.000 0.985 314 E CA 1.007 57.431 56.400 0.041 0.000 0.801 314 E CB -0.843 28.875 29.700 0.030 0.000 0.750 314 E HN 0.117 nan 8.360 nan 0.000 0.452 315 L N 0.152 121.410 121.223 0.058 0.000 2.072 315 L HA -0.053 4.436 4.340 0.250 0.000 0.205 315 L C 2.918 179.872 176.870 0.141 0.000 1.079 315 L CA 1.208 56.093 54.840 0.075 0.000 0.752 315 L CB -0.424 41.656 42.059 0.036 0.000 0.906 315 L HN 0.164 nan 8.230 nan 0.000 0.436 316 R N 0.803 121.389 120.500 0.143 0.000 2.091 316 R HA -0.239 4.251 4.340 0.250 0.000 0.238 316 R C 2.324 178.764 176.300 0.233 0.000 1.136 316 R CA 1.846 58.095 56.100 0.249 0.000 0.959 316 R CB -0.067 30.350 30.300 0.195 0.000 0.856 316 R HN 0.166 nan 8.270 nan 0.000 0.437 317 K N 0.535 121.012 120.400 0.127 0.000 2.063 317 K HA -0.218 4.251 4.320 0.250 0.000 0.208 317 K C 1.997 178.640 176.600 0.071 0.000 1.048 317 K CA 1.996 58.326 56.287 0.072 0.000 0.928 317 K CB -0.073 32.455 32.500 0.047 0.000 0.713 317 K HN 0.233 nan 8.250 nan 0.000 0.442 318 E N -0.670 119.593 120.200 0.105 0.000 2.110 318 E HA -0.222 4.278 4.350 0.250 0.000 0.193 318 E C 1.708 178.399 176.600 0.152 0.000 0.988 318 E CA 1.293 57.757 56.400 0.107 0.000 0.804 318 E CB -0.206 29.555 29.700 0.103 0.000 0.745 318 E HN 0.491 nan 8.360 nan 0.000 0.458 319 W N 1.272 122.585 121.300 0.022 0.000 2.355 319 W HA -0.169 4.640 4.660 0.249 0.000 0.309 319 W C 1.605 178.144 176.519 0.033 0.000 1.206 319 W CA 1.486 58.850 57.345 0.030 0.000 1.284 319 W CB -0.557 28.919 29.460 0.027 0.000 1.145 319 W HN 0.061 nan 8.180 nan 0.000 0.502 320 L N 0.136 121.167 121.223 -0.320 0.000 2.079 320 L HA -0.260 4.230 4.340 0.250 0.000 0.210 320 L C 2.310 179.010 176.870 -0.284 0.000 1.081 320 L CA 1.357 55.908 54.840 -0.481 0.000 0.752 320 L CB -1.310 40.548 42.059 -0.336 0.000 0.896 320 L HN -0.117 nan 8.230 nan 0.000 0.433 321 V N -0.441 119.391 119.914 -0.136 0.000 2.358 321 V HA -0.232 4.038 4.120 0.250 0.000 0.246 321 V C 2.377 178.432 176.094 -0.065 0.000 1.047 321 V CA 1.694 63.947 62.300 -0.078 0.000 1.035 321 V CB -0.419 31.391 31.823 -0.021 0.000 0.658 321 V HN 0.438 nan 8.190 nan 0.000 0.452 322 E N -0.348 119.838 120.200 -0.023 0.000 2.072 322 E HA -0.171 4.329 4.350 0.250 0.000 0.191 322 E C 2.284 178.880 176.600 -0.007 0.000 0.985 322 E CA 1.312 57.746 56.400 0.057 0.000 0.801 322 E CB -0.200 29.615 29.700 0.192 0.000 0.750 322 E HN 0.411 nan 8.360 nan 0.000 0.452 323 V N 1.503 121.333 119.914 -0.140 0.000 2.427 323 V HA -0.254 4.016 4.120 0.250 0.000 0.248 323 V C 2.300 178.277 176.094 -0.194 0.000 1.051 323 V CA 1.925 64.128 62.300 -0.162 0.000 1.048 323 V CB -0.183 31.456 31.823 -0.307 0.000 0.666 323 V HN 0.134 nan 8.190 nan 0.000 0.456 324 K N -0.259 120.021 120.400 -0.201 0.000 2.057 324 K HA -0.094 4.376 4.320 0.250 0.000 0.207 324 K C 2.070 178.580 176.600 -0.151 0.000 1.049 324 K CA 1.639 57.824 56.287 -0.170 0.000 0.931 324 K CB -0.727 31.685 32.500 -0.146 0.000 0.714 324 K HN 0.547 nan 8.250 nan 0.000 0.440 325 G N 1.102 109.829 108.800 -0.121 0.000 2.440 325 G HA2 -0.266 3.843 3.960 0.250 0.000 0.218 325 G HA3 -0.266 3.843 3.960 0.250 0.000 0.218 325 G C 1.456 176.265 174.900 -0.152 0.000 1.154 325 G CA 1.034 46.071 45.100 -0.105 0.000 0.767 325 G HN 0.225 nan 8.290 nan 0.000 0.552 326 M N 0.690 120.145 119.600 -0.243 0.000 2.067 326 M HA -0.013 4.617 4.480 0.250 0.000 0.260 326 M C 3.127 179.167 176.300 -0.433 0.000 1.069 326 M CA 1.515 56.541 55.300 -0.457 0.000 1.117 326 M CB -0.391 31.795 32.600 -0.689 0.000 1.334 326 M HN 0.315 nan 8.290 nan 0.000 0.407 327 A N 0.501 123.049 122.820 -0.455 0.000 1.877 327 A HA -0.199 4.271 4.320 0.250 0.000 0.216 327 A C 1.704 179.147 177.584 -0.235 0.000 1.186 327 A CA 2.129 53.914 52.037 -0.419 0.000 0.620 327 A CB -0.832 17.968 19.000 -0.333 0.000 0.822 327 A HN 0.403 nan 8.150 nan 0.000 0.443 328 D N -0.813 119.484 120.400 -0.172 0.000 2.123 328 D HA -0.163 4.627 4.640 0.250 0.000 0.196 328 D C 2.075 178.325 176.300 -0.085 0.000 0.992 328 D CA 1.342 55.275 54.000 -0.111 0.000 0.833 328 D CB -0.351 40.395 40.800 -0.091 0.000 0.954 328 D HN 0.486 nan 8.370 nan 0.000 0.455 329 R N 0.191 120.648 120.500 -0.071 0.000 2.081 329 R HA -0.070 4.420 4.340 0.250 0.000 0.235 329 R C 2.434 178.717 176.300 -0.029 0.000 1.131 329 R CA 0.838 56.923 56.100 -0.025 0.000 0.960 329 R CB -0.288 30.039 30.300 0.044 0.000 0.856 329 R HN 0.185 nan 8.270 nan 0.000 0.436 330 I N 0.325 120.867 120.570 -0.047 0.000 2.252 330 I HA -0.281 4.039 4.170 0.250 0.000 0.245 330 I C 2.154 178.231 176.117 -0.066 0.000 1.102 330 I CA 1.183 62.448 61.300 -0.058 0.000 1.385 330 I CB -0.097 37.845 38.000 -0.097 0.000 1.064 330 I HN 0.204 nan 8.210 nan 0.000 0.414 331 I N -0.151 120.371 120.570 -0.081 0.000 2.226 331 I HA -0.318 4.002 4.170 0.250 0.000 0.245 331 I C 2.771 178.858 176.117 -0.049 0.000 1.100 331 I CA 1.511 62.774 61.300 -0.063 0.000 1.374 331 I CB -0.345 37.614 38.000 -0.068 0.000 1.057 331 I HN 0.233 nan 8.210 nan 0.000 0.413 332 S N 0.851 116.521 115.700 -0.050 0.000 2.370 332 S HA -0.217 4.403 4.470 0.250 0.000 0.226 332 S C 2.168 176.744 174.600 -0.041 0.000 1.033 332 S CA 1.321 59.496 58.200 -0.042 0.000 1.011 332 S CB -0.082 63.094 63.200 -0.040 0.000 0.852 332 S HN 0.250 nan 8.310 nan 0.000 0.457 333 M N 0.887 120.461 119.600 -0.042 0.000 2.175 333 M HA 0.024 4.654 4.480 0.250 0.000 0.264 333 M C 2.328 178.599 176.300 -0.050 0.000 1.063 333 M CA 1.313 56.586 55.300 -0.044 0.000 1.119 333 M CB -1.286 31.287 32.600 -0.044 0.000 1.377 333 M HN 0.386 nan 8.290 nan 0.000 0.415 334 R N -0.403 120.069 120.500 -0.046 0.000 2.081 334 R HA -0.077 4.413 4.340 0.250 0.000 0.235 334 R C 2.330 178.602 176.300 -0.046 0.000 1.131 334 R CA 1.805 57.878 56.100 -0.046 0.000 0.960 334 R CB -0.716 29.564 30.300 -0.032 0.000 0.856 334 R HN 0.350 nan 8.270 nan 0.000 0.436 335 T N 1.270 115.801 114.554 -0.039 0.000 2.622 335 T HA -0.198 4.302 4.350 0.250 0.000 0.266 335 T C 1.825 176.502 174.700 -0.039 0.000 1.047 335 T CA 1.449 63.529 62.100 -0.033 0.000 1.159 335 T CB -0.201 68.649 68.868 -0.030 0.000 0.863 335 T HN 0.352 nan 8.240 nan 0.000 0.422 336 Q N 0.193 119.968 119.800 -0.043 0.000 2.135 336 Q HA -0.064 4.426 4.340 0.250 0.000 0.204 336 Q C 2.332 178.293 176.000 -0.064 0.000 0.981 336 Q CA 0.972 56.748 55.803 -0.045 0.000 0.856 336 Q CB -0.344 28.371 28.738 -0.039 0.000 0.902 336 Q HN 0.296 nan 8.270 nan 0.000 0.425 337 L N 0.126 121.300 121.223 -0.082 0.000 2.056 337 L HA -0.127 4.363 4.340 0.250 0.000 0.207 337 L C 2.071 178.848 176.870 -0.154 0.000 1.078 337 L CA 1.423 56.186 54.840 -0.129 0.000 0.749 337 L CB -0.487 41.488 42.059 -0.140 0.000 0.901 337 L HN -0.018 nan 8.230 nan 0.000 0.433 338 V N -0.421 119.431 119.914 -0.103 0.000 2.295 338 V HA -0.260 4.010 4.120 0.250 0.000 0.246 338 V C 2.824 178.892 176.094 -0.043 0.000 1.049 338 V CA 1.823 64.086 62.300 -0.062 0.000 1.024 338 V CB -0.951 30.873 31.823 0.001 0.000 0.648 338 V HN 0.745 nan 8.190 nan 0.000 0.447 339 S N 0.113 115.790 115.700 -0.038 0.000 2.402 339 S HA -0.220 4.400 4.470 0.250 0.000 0.229 339 S C 1.673 176.247 174.600 -0.042 0.000 1.021 339 S CA 1.938 60.122 58.200 -0.028 0.000 0.974 339 S CB -0.853 62.334 63.200 -0.022 0.000 0.800 339 S HN 0.733 nan 8.310 nan 0.000 0.484 340 N N 0.775 119.436 118.700 -0.065 0.000 2.270 340 N HA 0.111 5.001 4.740 0.250 0.000 0.181 340 N C 1.712 177.163 175.510 -0.097 0.000 1.016 340 N CA 1.081 54.089 53.050 -0.069 0.000 0.870 340 N CB -0.213 38.235 38.487 -0.066 0.000 0.979 340 N HN 0.355 nan 8.380 nan 0.000 0.431 341 L N 1.381 122.517 121.223 -0.145 0.000 2.056 341 L HA -0.129 4.361 4.340 0.250 0.000 0.207 341 L C 2.209 179.018 176.870 -0.101 0.000 1.078 341 L CA 1.237 55.959 54.840 -0.197 0.000 0.749 341 L CB -0.117 41.697 42.059 -0.409 0.000 0.901 341 L HN 0.067 nan 8.230 nan 0.000 0.433 342 K N -0.042 120.337 120.400 -0.036 0.000 2.026 342 K HA -0.235 4.235 4.320 0.250 0.000 0.208 342 K C 2.121 178.693 176.600 -0.048 0.000 1.048 342 K CA 1.337 57.619 56.287 -0.009 0.000 0.929 342 K CB -0.106 32.401 32.500 0.013 0.000 0.713 342 K HN 0.028 nan 8.250 nan 0.000 0.439 343 K N 1.217 121.590 120.400 -0.046 0.000 2.160 343 K HA -0.175 4.295 4.320 0.250 0.000 0.206 343 K C 1.615 178.188 176.600 -0.046 0.000 1.047 343 K CA 1.391 57.656 56.287 -0.037 0.000 0.930 343 K CB 0.182 32.665 32.500 -0.029 0.000 0.720 343 K HN 0.063 nan 8.250 nan 0.000 0.450 344 E N -1.076 119.072 120.200 -0.088 0.000 2.435 344 E HA 0.026 4.526 4.350 0.250 0.000 0.195 344 E C 0.656 177.098 176.600 -0.264 0.000 1.029 344 E CA 0.850 57.188 56.400 -0.105 0.000 0.865 344 E CB 0.637 30.285 29.700 -0.088 0.000 0.833 344 E HN 0.518 nan 8.360 nan 0.000 0.510 345 G N 2.046 110.701 108.800 -0.243 0.000 2.203 345 G HA2 -0.238 3.871 3.960 0.250 0.000 0.231 345 G HA3 -0.238 3.871 3.960 0.250 0.000 0.231 345 G C 0.150 174.876 174.900 -0.290 0.000 1.058 345 G CA 0.472 45.454 45.100 -0.196 0.000 0.781 345 G HN 0.178 nan 8.290 nan 0.000 0.496 346 S N 0.378 115.906 115.700 -0.287 0.000 2.430 346 S HA 0.508 5.128 4.470 0.250 0.000 0.282 346 S C 1.874 176.541 174.600 0.112 0.000 1.186 346 S CA 0.680 58.870 58.200 -0.017 0.000 1.060 346 S CB 0.567 63.926 63.200 0.264 0.000 0.966 346 S HN 1.391 nan 8.310 nan 0.000 0.501 347 S N 4.313 120.047 115.700 0.057 0.000 2.423 347 S HA -0.065 4.555 4.470 0.250 0.000 0.231 347 S C 0.603 175.131 174.600 -0.119 0.000 1.014 347 S CA 0.526 58.689 58.200 -0.062 0.000 0.965 347 S CB -0.629 62.493 63.200 -0.129 0.000 0.785 347 S HN 0.859 nan 8.310 nan 0.000 0.495 348 H N 2.043 121.116 119.070 0.005 0.000 2.895 348 H HA 0.321 5.027 4.556 0.249 0.000 0.371 348 H C 0.375 175.497 175.328 -0.345 0.000 1.219 348 H CA 0.558 56.467 56.048 -0.232 0.000 1.431 348 H CB 0.138 29.606 29.762 -0.490 0.000 1.414 348 H HN 0.223 nan 8.280 nan 0.000 0.617 349 N N 1.412 119.930 118.700 -0.304 0.000 2.420 349 N HA 0.028 4.918 4.740 0.250 0.000 0.249 349 N C -1.113 174.231 175.510 -0.277 0.000 1.033 349 N CA -0.405 52.527 53.050 -0.198 0.000 0.944 349 N CB 0.202 38.620 38.487 -0.114 0.000 1.113 349 N HN 0.543 nan 8.380 nan 0.000 0.502 350 W N 2.393 123.773 121.300 0.133 0.000 2.693 350 W HA 0.206 5.014 4.660 0.245 0.000 0.415 350 W C 1.680 178.164 176.519 -0.059 0.000 0.932 350 W CA -0.482 56.880 57.345 0.029 0.000 2.200 350 W CB 0.265 29.697 29.460 -0.046 0.000 1.188 350 W HN 0.619 nan 8.180 nan 0.000 0.665 351 Q N 0.628 120.555 119.800 0.213 0.000 2.170 351 Q HA -0.260 4.229 4.340 0.250 0.000 0.203 351 Q C 1.861 177.941 176.000 0.133 0.000 0.976 351 Q CA 1.906 57.792 55.803 0.138 0.000 0.858 351 Q CB -0.850 27.948 28.738 0.100 0.000 0.907 351 Q HN 0.481 nan 8.270 nan 0.000 0.433 352 H N 1.008 120.143 119.070 0.108 0.000 2.422 352 H HA -0.083 4.621 4.556 0.247 0.000 0.298 352 H C 1.951 177.365 175.328 0.142 0.000 1.098 352 H CA 1.328 57.445 56.048 0.116 0.000 1.315 352 H CB -0.793 29.048 29.762 0.131 0.000 1.382 352 H HN 0.337 nan 8.280 nan 0.000 0.523 353 I N 1.882 122.307 120.570 -0.242 0.000 2.264 353 I HA -0.242 4.078 4.170 0.250 0.000 0.248 353 I C 2.479 178.587 176.117 -0.016 0.000 1.111 353 I CA 2.141 63.368 61.300 -0.121 0.000 1.382 353 I CB -0.324 37.588 38.000 -0.145 0.000 1.060 353 I HN 0.453 nan 8.210 nan 0.000 0.418 354 T N -3.700 110.855 114.554 0.001 0.000 3.054 354 T HA 0.009 4.509 4.350 0.250 0.000 0.259 354 T C 1.418 176.135 174.700 0.028 0.000 1.092 354 T CA 0.393 62.501 62.100 0.012 0.000 1.121 354 T CB -0.122 68.750 68.868 0.008 0.000 0.912 354 T HN 0.148 nan 8.240 nan 0.000 0.489 355 D N 1.530 121.962 120.400 0.052 0.000 2.194 355 D HA 0.063 4.853 4.640 0.250 0.000 0.204 355 D C 0.988 177.330 176.300 0.070 0.000 0.964 355 D CA 0.568 54.602 54.000 0.056 0.000 0.846 355 D CB -0.132 40.711 40.800 0.073 0.000 0.962 355 D HN 0.549 nan 8.370 nan 0.000 0.490 356 Q N 0.134 119.991 119.800 0.095 0.000 2.421 356 Q HA 0.356 4.846 4.340 0.250 0.000 0.255 356 Q C -0.051 175.996 176.000 0.079 0.000 1.013 356 Q CA 0.397 56.267 55.803 0.112 0.000 0.895 356 Q CB 1.574 30.407 28.738 0.158 0.000 1.271 356 Q HN 0.119 nan 8.270 nan 0.000 0.460 357 I N 0.856 121.481 120.570 0.091 0.000 2.608 357 I HA 0.595 4.915 4.170 0.250 0.000 0.295 357 I C 0.464 176.611 176.117 0.050 0.000 1.049 357 I CA -0.432 60.908 61.300 0.066 0.000 1.063 357 I CB 1.848 39.906 38.000 0.097 0.000 1.248 357 I HN 0.877 nan 8.210 nan 0.000 0.424 358 G N 4.426 113.226 108.800 -0.000 0.000 2.545 358 G HA2 -0.276 3.834 3.960 0.250 0.000 0.216 358 G HA3 -0.276 3.834 3.960 0.250 0.000 0.216 358 G C 0.168 175.024 174.900 -0.073 0.000 1.314 358 G CA 0.242 45.319 45.100 -0.039 0.000 0.906 358 G HN 0.654 nan 8.290 nan 0.000 0.563 359 M N -0.564 118.935 119.600 -0.169 0.000 2.229 359 M HA 0.368 4.998 4.480 0.250 0.000 0.264 359 M C 0.424 176.347 176.300 -0.629 0.000 1.063 359 M CA 1.413 56.474 55.300 -0.399 0.000 1.114 359 M CB -0.061 32.190 32.600 -0.582 0.000 1.387 359 M HN 0.324 nan 8.290 nan 0.000 0.420 360 F N -0.723 119.238 119.950 0.020 0.000 2.450 360 F HA 0.453 5.124 4.527 0.240 0.000 0.332 360 F C -0.206 175.654 175.800 0.101 0.000 1.093 360 F CA -1.302 56.737 58.000 0.065 0.000 1.003 360 F CB 1.180 40.220 39.000 0.066 0.000 1.151 360 F HN -0.117 nan 8.300 nan 0.000 0.474 361 C N 4.364 123.873 119.300 0.349 0.000 2.446 361 C HA 0.620 5.230 4.460 0.250 0.000 0.329 361 C C -1.154 174.076 174.990 0.400 0.000 1.166 361 C CA -0.951 58.242 59.018 0.292 0.000 1.341 361 C CB -0.582 27.258 27.740 0.167 0.000 1.970 361 C HN 0.662 nan 8.230 nan 0.000 0.452 362 F N 5.337 125.380 119.950 0.155 0.000 2.375 362 F HA 0.305 4.986 4.527 0.257 0.000 0.362 362 F C 1.912 177.876 175.800 0.274 0.000 1.129 362 F CA 0.091 58.166 58.000 0.124 0.000 1.154 362 F CB 1.623 40.588 39.000 -0.059 0.000 1.205 362 F HN 0.817 nan 8.300 nan 0.000 0.513 363 T N -0.182 114.532 114.554 0.266 0.000 2.951 363 T HA 0.157 4.657 4.350 0.250 0.000 0.268 363 T C 1.750 176.728 174.700 0.463 0.000 1.073 363 T CA 0.895 63.212 62.100 0.362 0.000 1.134 363 T CB -0.301 68.683 68.868 0.193 0.000 0.884 363 T HN 0.981 nan 8.240 nan 0.000 0.479 364 G N 1.102 110.041 108.800 0.232 0.000 2.195 364 G HA2 -0.193 3.917 3.960 0.250 0.000 0.246 364 G HA3 -0.193 3.917 3.960 0.250 0.000 0.246 364 G C 0.033 174.976 174.900 0.072 0.000 0.984 364 G CA 0.019 45.201 45.100 0.137 0.000 0.633 364 G HN 0.644 nan 8.290 nan 0.000 0.525 365 L N 0.237 121.513 121.223 0.088 0.000 2.506 365 L HA 0.359 4.849 4.340 0.250 0.000 0.281 365 L C 0.991 177.856 176.870 -0.009 0.000 1.228 365 L CA 0.140 55.008 54.840 0.047 0.000 0.850 365 L CB 0.369 42.447 42.059 0.032 0.000 1.110 365 L HN 0.063 nan 8.230 nan 0.000 0.496 366 K N 2.885 123.280 120.400 -0.008 0.000 2.106 366 K HA 0.278 4.748 4.320 0.250 0.000 0.246 366 K C -1.619 174.969 176.600 -0.020 0.000 0.987 366 K CA -1.416 54.862 56.287 -0.015 0.000 0.904 366 K CB 0.648 33.143 32.500 -0.008 0.000 1.071 366 K HN 0.127 nan 8.250 nan 0.000 0.453 367 P HA -0.189 nan 4.420 nan 0.000 0.216 367 P C 0.009 177.303 177.300 -0.010 0.000 1.150 367 P CA 1.431 64.521 63.100 -0.016 0.000 0.843 367 P CB 0.284 31.978 31.700 -0.009 0.000 0.787 368 E N -0.658 119.539 120.200 -0.006 0.000 2.208 368 E HA -0.143 4.357 4.350 0.250 0.000 0.193 368 E C 2.088 178.687 176.600 -0.002 0.000 0.988 368 E CA 0.938 57.336 56.400 -0.002 0.000 0.828 368 E CB -0.706 28.994 29.700 0.001 0.000 0.763 368 E HN 0.434 nan 8.360 nan 0.000 0.478 369 Q N 0.035 119.832 119.800 -0.004 0.000 2.137 369 Q HA -0.027 4.462 4.340 0.250 0.000 0.198 369 Q C 2.188 178.182 176.000 -0.010 0.000 0.960 369 Q CA 0.999 56.800 55.803 -0.003 0.000 0.847 369 Q CB 0.072 28.808 28.738 -0.003 0.000 0.915 369 Q HN 0.150 nan 8.270 nan 0.000 0.448 370 V N 1.550 121.453 119.914 -0.019 0.000 2.295 370 V HA -0.266 4.004 4.120 0.250 0.000 0.246 370 V C 1.872 177.949 176.094 -0.027 0.000 1.049 370 V CA 2.012 64.295 62.300 -0.029 0.000 1.024 370 V CB -0.473 31.330 31.823 -0.033 0.000 0.648 370 V HN 0.347 nan 8.190 nan 0.000 0.447 371 E N -0.141 120.049 120.200 -0.017 0.000 2.085 371 E HA -0.278 4.222 4.350 0.250 0.000 0.194 371 E C 2.366 178.956 176.600 -0.016 0.000 0.994 371 E CA 1.509 57.899 56.400 -0.017 0.000 0.801 371 E CB -0.216 29.480 29.700 -0.007 0.000 0.743 371 E HN 0.467 nan 8.360 nan 0.000 0.453 372 R N 0.879 121.381 120.500 0.004 0.000 2.081 372 R HA -0.103 4.387 4.340 0.250 0.000 0.235 372 R C 2.188 178.540 176.300 0.088 0.000 1.131 372 R CA 0.967 57.085 56.100 0.030 0.000 0.960 372 R CB -0.220 30.107 30.300 0.045 0.000 0.856 372 R HN 0.142 nan 8.270 nan 0.000 0.436 373 L N -0.244 121.033 121.223 0.089 0.000 2.046 373 L HA -0.175 4.315 4.340 0.250 0.000 0.208 373 L C 2.189 179.078 176.870 0.031 0.000 1.077 373 L CA 1.816 56.733 54.840 0.128 0.000 0.747 373 L CB -0.446 41.597 42.059 -0.027 0.000 0.896 373 L HN 0.357 nan 8.230 nan 0.000 0.432 374 T N -1.079 113.415 114.554 -0.100 0.000 2.770 374 T HA -0.134 4.366 4.350 0.250 0.000 0.263 374 T C 1.932 176.511 174.700 -0.201 0.000 1.039 374 T CA 1.006 62.931 62.100 -0.292 0.000 1.142 374 T CB 0.043 68.739 68.868 -0.286 0.000 0.868 374 T HN 0.045 nan 8.240 nan 0.000 0.435 375 K N 1.324 121.664 120.400 -0.099 0.000 2.025 375 K HA 0.021 4.491 4.320 0.250 0.000 0.207 375 K C 2.296 178.834 176.600 -0.104 0.000 1.049 375 K CA 1.294 57.538 56.287 -0.072 0.000 0.933 375 K CB -0.118 32.353 32.500 -0.048 0.000 0.714 375 K HN 0.465 nan 8.250 nan 0.000 0.438 376 E N -1.557 118.547 120.200 -0.159 0.000 2.216 376 E HA 0.048 4.548 4.350 0.250 0.000 0.192 376 E C 1.011 177.293 176.600 -0.530 0.000 0.973 376 E CA 0.562 56.726 56.400 -0.393 0.000 0.851 376 E CB 0.122 29.457 29.700 -0.609 0.000 0.804 376 E HN 0.207 nan 8.360 nan 0.000 0.477 377 F N 0.269 120.212 119.950 -0.012 0.000 2.678 377 F HA 0.242 4.920 4.527 0.251 0.000 0.305 377 F C 0.507 176.381 175.800 0.123 0.000 1.090 377 F CA -0.194 57.845 58.000 0.066 0.000 1.272 377 F CB 0.674 39.619 39.000 -0.092 0.000 1.060 377 F HN -0.302 nan 8.300 nan 0.000 0.576 378 S N 1.333 117.101 115.700 0.115 0.000 3.682 378 S HA -0.208 4.412 4.470 0.250 0.000 0.354 378 S C -0.065 174.613 174.600 0.130 0.000 1.034 378 S CA 0.228 58.482 58.200 0.090 0.000 1.084 378 S CB -1.958 61.399 63.200 0.263 0.000 0.903 378 S HN 0.322 nan 8.310 nan 0.000 0.470 379 I N 1.746 122.271 120.570 -0.075 0.000 2.390 379 I HA 0.335 4.654 4.170 0.250 0.000 0.283 379 I C -0.361 175.643 176.117 -0.188 0.000 1.016 379 I CA -0.545 60.759 61.300 0.007 0.000 1.151 379 I CB 0.859 38.850 38.000 -0.016 0.000 1.293 379 I HN 0.168 nan 8.210 nan 0.000 0.458 380 Y N 7.742 128.125 120.300 0.139 0.000 2.350 380 Y HA 0.563 5.262 4.550 0.249 0.000 0.340 380 Y C 0.484 176.410 175.900 0.043 0.000 1.006 380 Y CA -0.397 57.766 58.100 0.106 0.000 1.166 380 Y CB 0.946 39.510 38.460 0.172 0.000 1.168 380 Y HN 0.500 nan 8.280 nan 0.000 0.502 381 M N -0.085 119.588 119.600 0.122 0.000 2.924 381 M HA 0.658 5.288 4.480 0.250 0.000 0.271 381 M C -0.982 175.356 176.300 0.063 0.000 1.280 381 M CA -1.138 54.208 55.300 0.077 0.000 0.813 381 M CB 1.908 34.525 32.600 0.029 0.000 1.658 381 M HN 0.350 nan 8.290 nan 0.000 0.467 382 T N -1.421 113.156 114.554 0.040 0.000 2.922 382 T HA 0.438 4.938 4.350 0.250 0.000 0.285 382 T C 0.628 175.314 174.700 -0.022 0.000 1.005 382 T CA -0.996 61.116 62.100 0.021 0.000 1.061 382 T CB 1.158 70.041 68.868 0.025 0.000 1.007 382 T HN 0.696 nan 8.240 nan 0.000 0.502 383 K N 1.138 121.526 120.400 -0.021 0.000 2.519 383 K HA -0.089 4.381 4.320 0.250 0.000 0.196 383 K C 1.132 177.684 176.600 -0.079 0.000 1.041 383 K CA 0.932 57.197 56.287 -0.038 0.000 0.954 383 K CB -0.288 32.204 32.500 -0.014 0.000 0.774 383 K HN 0.804 nan 8.250 nan 0.000 0.480 384 D N -0.111 120.214 120.400 -0.125 0.000 2.349 384 D HA -0.005 4.785 4.640 0.250 0.000 0.224 384 D C 1.143 177.165 176.300 -0.463 0.000 1.029 384 D CA 0.703 54.558 54.000 -0.241 0.000 0.879 384 D CB -0.137 40.548 40.800 -0.191 0.000 0.906 384 D HN 0.215 nan 8.370 nan 0.000 0.528 385 G N 0.711 109.334 108.800 -0.295 0.000 2.148 385 G HA2 -0.356 3.754 3.960 0.250 0.000 0.254 385 G HA3 -0.356 3.754 3.960 0.250 0.000 0.254 385 G C 0.222 174.939 174.900 -0.306 0.000 0.981 385 G CA 0.088 45.031 45.100 -0.262 0.000 0.670 385 G HN 0.597 nan 8.290 nan 0.000 0.528 386 R N 0.600 120.903 120.500 -0.329 0.000 2.389 386 R HA 0.561 5.050 4.340 0.250 0.000 0.295 386 R C 0.669 177.016 176.300 0.078 0.000 1.075 386 R CA -0.214 55.846 56.100 -0.066 0.000 1.005 386 R CB 0.148 30.504 30.300 0.094 0.000 0.987 386 R HN 0.711 nan 8.270 nan 0.000 0.452 387 I N 0.374 121.040 120.570 0.159 0.000 2.569 387 I HA 0.363 4.682 4.170 0.250 0.000 0.296 387 I C -0.623 175.623 176.117 0.214 0.000 1.028 387 I CA -0.648 60.735 61.300 0.138 0.000 1.082 387 I CB 2.303 40.337 38.000 0.057 0.000 1.264 387 I HN 0.431 nan 8.210 nan 0.000 0.429 388 S N 4.348 120.140 115.700 0.154 0.000 2.410 388 S HA 0.312 4.932 4.470 0.250 0.000 0.304 388 S C 0.895 175.477 174.600 -0.030 0.000 1.095 388 S CA -0.696 57.532 58.200 0.048 0.000 1.089 388 S CB 1.084 64.313 63.200 0.047 0.000 0.968 388 S HN 0.578 nan 8.310 nan 0.000 0.480 389 V N 5.578 125.451 119.914 -0.069 0.000 2.720 389 V HA -0.128 4.142 4.120 0.250 0.000 0.256 389 V C 2.664 178.725 176.094 -0.055 0.000 1.082 389 V CA 1.955 64.224 62.300 -0.051 0.000 1.101 389 V CB -1.420 30.377 31.823 -0.043 0.000 0.693 389 V HN 0.937 nan 8.190 nan 0.000 0.479 390 A N 0.854 123.637 122.820 -0.062 0.000 2.015 390 A HA -0.012 4.458 4.320 0.250 0.000 0.219 390 A C 2.292 179.802 177.584 -0.124 0.000 1.163 390 A CA 1.531 53.518 52.037 -0.084 0.000 0.646 390 A CB -0.763 18.212 19.000 -0.041 0.000 0.806 390 A HN 0.545 nan 8.150 nan 0.000 0.448 391 G N -0.978 107.768 108.800 -0.089 0.000 2.744 391 G HA2 0.297 4.406 3.960 0.250 0.000 0.211 391 G HA3 0.297 4.406 3.960 0.250 0.000 0.211 391 G C 0.370 175.238 174.900 -0.054 0.000 1.143 391 G CA 0.547 45.597 45.100 -0.083 0.000 0.788 391 G HN 0.262 nan 8.290 nan 0.000 0.534 392 V N 0.787 120.668 119.914 -0.055 0.000 2.439 392 V HA 0.717 4.987 4.120 0.250 0.000 0.282 392 V C 0.311 176.376 176.094 -0.049 0.000 1.039 392 V CA -0.464 61.813 62.300 -0.038 0.000 0.913 392 V CB 1.009 32.807 31.823 -0.041 0.000 0.983 392 V HN 0.371 nan 8.190 nan 0.000 0.460 393 A N 2.929 125.732 122.820 -0.029 0.000 2.479 393 A HA 0.682 5.152 4.320 0.250 0.000 0.296 393 A C 1.055 178.627 177.584 -0.019 0.000 1.121 393 A CA 0.148 52.164 52.037 -0.035 0.000 0.743 393 A CB 1.542 20.523 19.000 -0.032 0.000 1.323 393 A HN 1.033 nan 8.150 nan 0.000 0.415 394 S N 0.270 115.956 115.700 -0.022 0.000 2.383 394 S HA -0.206 4.414 4.470 0.250 0.000 0.229 394 S C 1.866 176.464 174.600 -0.005 0.000 1.030 394 S CA 2.318 60.509 58.200 -0.016 0.000 1.002 394 S CB -0.821 62.368 63.200 -0.019 0.000 0.829 394 S HN 1.846 nan 8.310 nan 0.000 0.467 395 S N 2.840 118.539 115.700 -0.001 0.000 2.481 395 S HA -0.070 4.550 4.470 0.250 0.000 0.231 395 S C 1.386 176.002 174.600 0.026 0.000 0.996 395 S CA 0.994 59.198 58.200 0.007 0.000 0.942 395 S CB -0.654 62.547 63.200 0.003 0.000 0.768 395 S HN 0.854 nan 8.310 nan 0.000 0.520 396 N N 0.030 118.756 118.700 0.043 0.000 2.143 396 N HA 0.119 5.009 4.740 0.250 0.000 0.222 396 N C 1.084 176.651 175.510 0.095 0.000 1.264 396 N CA 0.385 53.494 53.050 0.097 0.000 0.897 396 N CB -0.196 38.363 38.487 0.119 0.000 1.092 396 N HN 0.205 nan 8.380 nan 0.000 0.516 397 V N 0.690 120.625 119.914 0.035 0.000 2.490 397 V HA -0.015 4.255 4.120 0.250 0.000 0.250 397 V C 2.009 178.101 176.094 -0.003 0.000 1.061 397 V CA 2.406 64.704 62.300 -0.004 0.000 1.064 397 V CB -0.979 30.828 31.823 -0.026 0.000 0.670 397 V HN 0.434 nan 8.190 nan 0.000 0.461 398 G N -1.458 107.361 108.800 0.032 0.000 2.421 398 G HA2 -0.347 3.763 3.960 0.250 0.000 0.216 398 G HA3 -0.347 3.763 3.960 0.250 0.000 0.216 398 G C 1.534 176.494 174.900 0.100 0.000 1.171 398 G CA 1.182 46.309 45.100 0.044 0.000 0.775 398 G HN 0.616 nan 8.290 nan 0.000 0.543 399 Y N 0.948 121.248 120.300 0.001 0.000 2.181 399 Y HA -0.036 4.664 4.550 0.250 0.000 0.288 399 Y C 2.433 178.331 175.900 -0.003 0.000 1.146 399 Y CA 1.305 59.426 58.100 0.036 0.000 1.164 399 Y CB -0.494 37.993 38.460 0.044 0.000 0.982 399 Y HN 0.134 nan 8.280 nan 0.000 0.515 400 L N 0.630 121.754 121.223 -0.165 0.000 2.046 400 L HA -0.036 4.454 4.340 0.250 0.000 0.208 400 L C 2.422 179.094 176.870 -0.329 0.000 1.077 400 L CA 2.116 56.767 54.840 -0.314 0.000 0.747 400 L CB -1.311 40.649 42.059 -0.165 0.000 0.896 400 L HN 0.223 nan 8.230 nan 0.000 0.432 401 A N -1.193 121.498 122.820 -0.214 0.000 1.877 401 A HA -0.309 4.161 4.320 0.250 0.000 0.216 401 A C 2.273 179.737 177.584 -0.200 0.000 1.186 401 A CA 1.829 53.731 52.037 -0.225 0.000 0.620 401 A CB -1.090 17.826 19.000 -0.141 0.000 0.822 401 A HN 0.729 nan 8.150 nan 0.000 0.443 402 H N 0.206 119.143 119.070 -0.223 0.000 2.267 402 H HA -0.045 4.661 4.556 0.249 0.000 0.297 402 H C 2.187 177.283 175.328 -0.388 0.000 1.080 402 H CA 2.389 58.324 56.048 -0.188 0.000 1.278 402 H CB -0.479 29.233 29.762 -0.084 0.000 1.365 402 H HN 0.364 nan 8.280 nan 0.000 0.489 403 A N 0.508 122.788 122.820 -0.899 0.000 1.940 403 A HA -0.114 4.356 4.320 0.250 0.000 0.219 403 A C 2.684 179.714 177.584 -0.924 0.000 1.176 403 A CA 1.735 52.871 52.037 -1.501 0.000 0.631 403 A CB -0.872 17.174 19.000 -1.591 0.000 0.814 403 A HN 0.546 nan 8.150 nan 0.000 0.446 404 I N -1.516 118.699 120.570 -0.590 0.000 2.252 404 I HA -0.240 4.080 4.170 0.250 0.000 0.245 404 I C 2.530 178.499 176.117 -0.247 0.000 1.102 404 I CA 1.655 62.711 61.300 -0.407 0.000 1.385 404 I CB -0.464 37.248 38.000 -0.480 0.000 1.064 404 I HN 0.540 nan 8.210 nan 0.000 0.414 405 H N 1.374 120.245 119.070 -0.333 0.000 2.290 405 H HA -0.111 4.595 4.556 0.250 0.000 0.298 405 H C 1.307 176.555 175.328 -0.132 0.000 1.087 405 H CA 1.243 57.198 56.048 -0.154 0.000 1.291 405 H CB -0.187 29.505 29.762 -0.116 0.000 1.369 405 H HN 0.159 nan 8.280 nan 0.000 0.492 409 T N -0.655 113.897 114.554 -0.003 0.000 3.010 409 T HA 0.324 4.824 4.350 0.250 0.000 0.257 409 T C 0.830 175.611 174.700 0.135 0.000 1.020 409 T CA 0.574 62.705 62.100 0.052 0.000 0.938 409 T CB 0.147 69.085 68.868 0.116 0.000 1.049 409 T HN 0.974 nan 8.240 nan 0.000 0.522 410 K N 0.000 120.449 120.400 0.082 0.000 2.780 410 K HA 0.000 4.470 4.320 0.250 0.000 0.191 410 K CA 0.000 56.354 56.287 0.111 0.000 0.838 410 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543