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 1gpp_1_A DATA FIRST_RESID -2 DATA SEQUENCE SAXCFAKGTN VLMADGSIEC IENIEVGNKV MGKDGRPREV IKLPRGSETM DATA SEQUENCE YSVVQKSXXX XXXXXXXXXM PELLKFTCNA THELVVRTPR SVRRLSRTIK DATA SEQUENCE GVEYFEVITF EMGQKKAPDG RIVELVKEVS KSYPVSEGPE RANELVESYR DATA SEQUENCE KASNKAYFEW TIEARDLSLL GSHVRKATYQ TYAPIGXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXAAFARECR GFYFELQELK EDDYYGITLS DDSDHQFLLA DATA SEQUENCE NQVVVH 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.544 174.600 -0.094 0.000 1.055 -2 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 -2 S CB 0.000 63.086 63.200 -0.191 0.000 0.593 2 F N 1.233 121.303 119.950 0.199 0.000 2.640 2 F HA 0.813 5.340 4.527 0.001 0.000 0.324 2 F C 0.673 176.629 175.800 0.261 0.000 1.077 2 F CA -0.538 57.558 58.000 0.160 0.000 0.965 2 F CB 0.934 40.009 39.000 0.124 0.000 1.351 2 F HN 0.767 nan 8.300 nan 0.000 0.487 3 A N 1.069 124.145 122.820 0.427 0.000 2.425 3 A HA 0.263 4.585 4.320 0.003 0.000 0.242 3 A C 0.205 177.977 177.584 0.313 0.000 1.077 3 A CA -0.448 51.793 52.037 0.339 0.000 0.781 3 A CB 0.065 19.207 19.000 0.236 0.000 1.020 3 A HN 0.765 nan 8.150 nan 0.000 0.494 4 K N 0.173 120.737 120.400 0.274 0.000 2.527 4 K HA 0.267 4.589 4.320 0.003 0.000 0.278 4 K C 1.249 177.843 176.600 -0.009 0.000 0.981 4 K CA 1.277 57.564 56.287 0.000 0.000 1.009 4 K CB -0.103 32.385 32.500 -0.021 0.000 0.895 4 K HN 1.622 nan 8.250 nan 0.000 0.493 5 G N 2.234 110.982 108.800 -0.086 0.000 2.199 5 G HA2 -0.249 3.713 3.960 0.003 0.000 0.254 5 G HA3 -0.249 3.713 3.960 0.003 0.000 0.254 5 G C 0.135 175.016 174.900 -0.032 0.000 0.982 5 G CA 0.377 45.446 45.100 -0.052 0.000 0.632 5 G HN 0.670 nan 8.290 nan 0.000 0.529 6 T N 1.596 116.144 114.554 -0.010 0.000 2.829 6 T HA 0.302 4.654 4.350 0.003 0.000 0.293 6 T C 0.522 175.161 174.700 -0.102 0.000 0.970 6 T CA 0.470 62.535 62.100 -0.060 0.000 1.168 6 T CB 0.293 69.102 68.868 -0.099 0.000 0.911 6 T HN 0.471 nan 8.240 nan 0.000 0.535 7 N N 2.048 120.686 118.700 -0.104 0.000 2.444 7 N HA 0.416 5.157 4.740 0.003 0.000 0.271 7 N C -0.697 174.749 175.510 -0.107 0.000 1.069 7 N CA -0.594 52.406 53.050 -0.084 0.000 0.965 7 N CB 1.005 39.456 38.487 -0.060 0.000 1.092 7 N HN 0.273 nan 8.380 nan 0.000 0.476 8 V N 2.735 122.612 119.914 -0.061 0.000 2.581 8 V HA 0.293 4.415 4.120 0.003 0.000 0.303 8 V C -0.194 175.910 176.094 0.016 0.000 1.041 8 V CA -0.878 61.418 62.300 -0.008 0.000 0.907 8 V CB 1.750 33.603 31.823 0.050 0.000 0.994 8 V HN 0.457 nan 8.190 nan 0.000 0.442 9 L N 5.837 127.090 121.223 0.050 0.000 2.281 9 L HA 0.446 4.788 4.340 0.003 0.000 0.285 9 L C 0.051 176.953 176.870 0.053 0.000 1.074 9 L CA 0.359 55.225 54.840 0.044 0.000 0.817 9 L CB 0.704 42.791 42.059 0.047 0.000 1.168 9 L HN 0.514 nan 8.230 nan 0.000 0.434 10 M N 3.645 123.259 119.600 0.024 0.000 2.283 10 M HA 0.315 4.797 4.480 0.003 0.000 0.314 10 M C 1.413 177.723 176.300 0.017 0.000 1.153 10 M CA -0.012 55.294 55.300 0.011 0.000 1.084 10 M CB 0.567 33.165 32.600 -0.002 0.000 1.468 10 M HN 0.718 nan 8.290 nan 0.000 0.474 11 A N 0.909 123.734 122.820 0.008 0.000 2.019 11 A HA -0.151 4.171 4.320 0.003 0.000 0.219 11 A C 1.181 178.772 177.584 0.012 0.000 1.164 11 A CA 1.869 53.914 52.037 0.013 0.000 0.644 11 A CB -0.849 18.153 19.000 0.004 0.000 0.805 11 A HN 0.870 nan 8.150 nan 0.000 0.449 12 D N -2.286 118.118 120.400 0.007 0.000 2.336 12 D HA 0.277 4.918 4.640 0.003 0.000 0.229 12 D C 1.172 177.479 176.300 0.010 0.000 1.061 12 D CA 0.942 54.946 54.000 0.006 0.000 0.875 12 D CB -0.511 40.289 40.800 0.001 0.000 0.904 12 D HN 0.711 nan 8.370 nan 0.000 0.525 13 G N -0.055 108.754 108.800 0.015 0.000 2.217 13 G HA2 -0.296 3.666 3.960 0.003 0.000 0.246 13 G HA3 -0.296 3.666 3.960 0.003 0.000 0.246 13 G C 0.489 175.396 174.900 0.011 0.000 0.990 13 G CA 0.450 45.560 45.100 0.017 0.000 0.627 13 G HN 0.856 nan 8.290 nan 0.000 0.522 14 S N 0.307 116.011 115.700 0.006 0.000 2.645 14 S HA 0.754 5.225 4.470 0.003 0.000 0.266 14 S C 0.552 175.152 174.600 0.000 0.000 1.258 14 S CA -0.206 57.995 58.200 0.001 0.000 0.990 14 S CB 1.630 64.829 63.200 -0.002 0.000 0.967 14 S HN 1.515 nan 8.310 nan 0.000 0.556 15 I N -1.802 118.765 120.570 -0.006 0.000 2.676 15 I HA 0.894 5.066 4.170 0.003 0.000 0.309 15 I C -0.446 175.662 176.117 -0.014 0.000 0.990 15 I CA -0.780 60.514 61.300 -0.010 0.000 1.168 15 I CB 1.586 39.576 38.000 -0.016 0.000 1.343 15 I HN 0.650 nan 8.210 nan 0.000 0.482 16 E N 3.264 123.454 120.200 -0.017 0.000 2.331 16 E HA 0.423 4.775 4.350 0.003 0.000 0.275 16 E C -1.162 175.420 176.600 -0.029 0.000 0.895 16 E CA -0.738 55.649 56.400 -0.021 0.000 0.753 16 E CB 1.690 31.380 29.700 -0.018 0.000 1.216 16 E HN 0.982 nan 8.360 nan 0.000 0.434 17 C N 3.561 122.838 119.300 -0.038 0.000 2.662 17 C HA 0.319 4.781 4.460 0.003 0.000 0.420 17 C C 2.038 177.001 174.990 -0.044 0.000 1.314 17 C CA -0.753 58.234 59.018 -0.052 0.000 1.963 17 C CB -0.598 27.100 27.740 -0.071 0.000 2.686 17 C HN 0.986 nan 8.230 nan 0.000 0.609 18 I N 2.339 122.892 120.570 -0.028 0.000 2.248 18 I HA -0.218 3.954 4.170 0.003 0.000 0.248 18 I C 2.591 178.718 176.117 0.017 0.000 1.107 18 I CA 2.253 63.580 61.300 0.045 0.000 1.373 18 I CB -0.463 37.638 38.000 0.168 0.000 1.055 18 I HN 0.907 nan 8.210 nan 0.000 0.418 19 E N -0.458 119.655 120.200 -0.145 0.000 2.418 19 E HA -0.191 4.161 4.350 0.003 0.000 0.197 19 E C 0.950 177.510 176.600 -0.067 0.000 1.026 19 E CA 0.949 57.218 56.400 -0.218 0.000 0.862 19 E CB -0.674 28.646 29.700 -0.632 0.000 0.799 19 E HN 0.524 nan 8.360 nan 0.000 0.518 20 N N 0.549 119.219 118.700 -0.051 0.000 2.236 20 N HA 0.225 4.967 4.740 0.003 0.000 0.196 20 N C 0.254 175.761 175.510 -0.005 0.000 1.114 20 N CA -0.048 52.987 53.050 -0.025 0.000 0.859 20 N CB 0.518 38.985 38.487 -0.033 0.000 0.982 20 N HN 0.213 nan 8.380 nan 0.000 0.493 21 I N 1.297 121.871 120.570 0.006 0.000 2.634 21 I HA 0.017 4.189 4.170 0.003 0.000 0.284 21 I C 0.465 176.591 176.117 0.015 0.000 1.124 21 I CA 0.283 61.587 61.300 0.006 0.000 1.417 21 I CB 0.634 38.637 38.000 0.006 0.000 1.396 21 I HN -0.066 nan 8.210 nan 0.000 0.571 22 E N 3.979 124.182 120.200 0.004 0.000 2.320 22 E HA 0.415 4.767 4.350 0.003 0.000 0.264 22 E C -1.073 175.527 176.600 0.000 0.000 0.923 22 E CA -1.035 55.370 56.400 0.008 0.000 0.796 22 E CB 2.355 32.057 29.700 0.004 0.000 1.262 22 E HN 0.222 nan 8.360 nan 0.000 0.428 23 V N 1.581 121.498 119.914 0.005 0.000 2.694 23 V HA 0.154 4.276 4.120 0.003 0.000 0.306 23 V C 1.338 177.429 176.094 -0.006 0.000 1.054 23 V CA 1.945 64.245 62.300 0.000 0.000 1.161 23 V CB 0.342 32.168 31.823 0.005 0.000 0.916 23 V HN 1.090 nan 8.190 nan 0.000 0.490 24 G N 3.697 112.490 108.800 -0.011 0.000 2.258 24 G HA2 -0.254 3.708 3.960 0.003 0.000 0.233 24 G HA3 -0.254 3.708 3.960 0.003 0.000 0.233 24 G C 0.266 175.155 174.900 -0.019 0.000 1.006 24 G CA 0.242 45.334 45.100 -0.014 0.000 0.620 24 G HN 0.673 nan 8.290 nan 0.000 0.511 25 N N 0.831 119.518 118.700 -0.022 0.000 2.381 25 N HA 0.396 5.138 4.740 0.003 0.000 0.241 25 N C -0.163 175.322 175.510 -0.041 0.000 1.279 25 N CA 0.487 53.520 53.050 -0.028 0.000 0.896 25 N CB 0.242 38.711 38.487 -0.030 0.000 1.118 25 N HN 0.308 nan 8.380 nan 0.000 0.438 26 K N 1.257 121.633 120.400 -0.039 0.000 2.358 26 K HA 0.317 4.639 4.320 0.003 0.000 0.260 26 K C -0.624 175.946 176.600 -0.049 0.000 0.956 26 K CA -0.706 55.555 56.287 -0.044 0.000 0.834 26 K CB 1.718 34.203 32.500 -0.026 0.000 1.102 26 K HN 0.297 nan 8.250 nan 0.000 0.431 27 V N 0.062 119.928 119.914 -0.080 0.000 2.997 27 V HA 0.470 4.592 4.120 0.003 0.000 0.311 27 V C 0.051 176.147 176.094 0.004 0.000 1.066 27 V CA -1.140 61.117 62.300 -0.072 0.000 1.039 27 V CB 1.238 32.921 31.823 -0.233 0.000 1.081 27 V HN 0.782 nan 8.190 nan 0.000 0.467 28 M N 3.674 123.314 119.600 0.066 0.000 2.156 28 M HA 0.564 5.046 4.480 0.003 0.000 0.345 28 M C 0.515 176.904 176.300 0.149 0.000 1.398 28 M CA 0.418 55.771 55.300 0.089 0.000 1.148 28 M CB -0.254 32.397 32.600 0.085 0.000 1.663 28 M HN 1.132 nan 8.290 nan 0.000 0.464 29 G N 4.152 113.021 108.800 0.114 0.000 2.636 29 G HA2 0.163 4.125 3.960 0.003 0.000 0.246 29 G HA3 0.163 4.125 3.960 0.003 0.000 0.246 29 G C 0.422 175.387 174.900 0.109 0.000 1.216 29 G CA -0.374 44.806 45.100 0.134 0.000 0.854 29 G HN 0.993 nan 8.290 nan 0.000 0.572 30 K N -0.939 119.520 120.400 0.099 0.000 2.362 30 K HA -0.074 4.247 4.320 0.003 0.000 0.200 30 K C 0.870 177.499 176.600 0.048 0.000 1.046 30 K CA 1.624 57.948 56.287 0.062 0.000 0.952 30 K CB 0.133 32.658 32.500 0.043 0.000 0.753 30 K HN 0.439 nan 8.250 nan 0.000 0.466 31 D N -0.425 120.005 120.400 0.051 0.000 2.340 31 D HA 0.108 4.750 4.640 0.003 0.000 0.217 31 D C 1.090 177.416 176.300 0.043 0.000 1.081 31 D CA 0.388 54.413 54.000 0.042 0.000 0.842 31 D CB 0.407 41.230 40.800 0.039 0.000 0.934 31 D HN 0.392 nan 8.370 nan 0.000 0.511 32 G N 0.379 109.208 108.800 0.049 0.000 2.176 32 G HA2 -0.299 3.663 3.960 0.003 0.000 0.253 32 G HA3 -0.299 3.663 3.960 0.003 0.000 0.253 32 G C 0.302 175.226 174.900 0.041 0.000 0.979 32 G CA -0.066 45.063 45.100 0.047 0.000 0.641 32 G HN 0.460 nan 8.290 nan 0.000 0.530 33 R N 0.705 121.228 120.500 0.038 0.000 2.643 33 R HA 0.535 4.877 4.340 0.003 0.000 0.272 33 R C -2.545 173.771 176.300 0.027 0.000 0.995 33 R CA -1.911 54.205 56.100 0.028 0.000 1.032 33 R CB 1.000 31.313 30.300 0.022 0.000 1.126 33 R HN 0.078 nan 8.270 nan 0.000 0.505 34 P HA 0.119 nan 4.420 nan 0.000 0.272 34 P C -0.864 176.435 177.300 -0.001 0.000 1.223 34 P CA -0.137 62.967 63.100 0.006 0.000 0.784 34 P CB 0.684 32.382 31.700 -0.003 0.000 0.923 35 R N 1.307 121.799 120.500 -0.013 0.000 2.575 35 R HA 0.371 4.713 4.340 0.003 0.000 0.293 35 R C -0.332 175.932 176.300 -0.061 0.000 0.983 35 R CA -0.707 55.372 56.100 -0.035 0.000 0.887 35 R CB 1.744 32.029 30.300 -0.024 0.000 1.184 35 R HN 0.549 nan 8.270 nan 0.000 0.445 36 E N 2.257 122.422 120.200 -0.058 0.000 2.197 36 E HA 0.270 4.622 4.350 0.003 0.000 0.281 36 E C -0.661 175.905 176.600 -0.057 0.000 0.995 36 E CA -0.655 55.714 56.400 -0.052 0.000 0.808 36 E CB 1.472 31.150 29.700 -0.035 0.000 1.093 36 E HN 0.182 nan 8.360 nan 0.000 0.394 37 V N 6.915 126.793 119.914 -0.060 0.000 2.488 37 V HA 0.080 4.202 4.120 0.003 0.000 0.277 37 V C 1.055 177.137 176.094 -0.020 0.000 1.046 37 V CA 0.190 62.459 62.300 -0.051 0.000 0.986 37 V CB 0.863 32.651 31.823 -0.059 0.000 0.989 37 V HN 0.707 nan 8.190 nan 0.000 0.475 38 I N 1.152 121.720 120.570 -0.003 0.000 4.227 38 I HA 0.536 4.708 4.170 0.003 0.000 0.334 38 I C 0.462 176.587 176.117 0.014 0.000 1.341 38 I CA 0.124 61.428 61.300 0.007 0.000 1.123 38 I CB 0.314 38.323 38.000 0.014 0.000 1.097 38 I HN 0.525 nan 8.210 nan 0.000 0.399 39 K N 1.520 121.932 120.400 0.019 0.000 2.568 39 K HA 0.551 4.873 4.320 0.003 0.000 0.273 39 K C -1.629 174.994 176.600 0.039 0.000 0.951 39 K CA -0.691 55.612 56.287 0.026 0.000 0.854 39 K CB 2.360 34.877 32.500 0.027 0.000 1.424 39 K HN 0.167 nan 8.250 nan 0.000 0.427 40 L N 4.209 125.459 121.223 0.044 0.000 2.679 40 L HA 0.361 4.703 4.340 0.003 0.000 0.238 40 L C -2.135 174.773 176.870 0.063 0.000 1.330 40 L CA -1.745 53.134 54.840 0.065 0.000 0.935 40 L CB 0.873 42.971 42.059 0.065 0.000 1.243 40 L HN 0.364 nan 8.230 nan 0.000 0.484 41 P HA 0.223 nan 4.420 nan 0.000 0.271 41 P C -0.627 176.715 177.300 0.070 0.000 1.216 41 P CA 0.031 63.182 63.100 0.085 0.000 0.771 41 P CB 1.087 32.862 31.700 0.125 0.000 0.864 42 R N 0.980 121.419 120.500 -0.101 0.000 2.774 42 R HA 0.824 5.166 4.340 0.003 0.000 0.272 42 R C -0.013 175.850 176.300 -0.728 0.000 1.000 42 R CA -0.752 55.065 56.100 -0.472 0.000 0.906 42 R CB 2.504 32.574 30.300 -0.383 0.000 1.227 42 R HN 0.747 nan 8.270 nan 0.000 0.468 43 G N -0.080 107.933 108.800 -1.311 0.000 2.356 43 G HA2 0.234 4.195 3.960 0.003 0.000 0.281 43 G HA3 0.234 4.195 3.960 0.003 0.000 0.281 43 G C -1.688 172.756 174.900 -0.760 0.000 1.246 43 G CA -0.405 44.184 45.100 -0.852 0.000 0.889 43 G HN 0.428 nan 8.290 nan 0.000 0.486 44 S N -0.703 114.879 115.700 -0.197 0.000 2.526 44 S HA 0.778 5.250 4.470 0.003 0.000 0.293 44 S C -0.872 173.879 174.600 0.252 0.000 1.092 44 S CA -0.164 58.056 58.200 0.034 0.000 0.980 44 S CB 1.799 64.995 63.200 -0.007 0.000 1.048 44 S HN 0.879 nan 8.310 nan 0.000 0.483 45 E N 1.387 121.745 120.200 0.263 0.000 2.388 45 E HA 0.311 4.663 4.350 0.003 0.000 0.280 45 E C -1.307 175.369 176.600 0.127 0.000 1.019 45 E CA -0.600 55.911 56.400 0.184 0.000 0.806 45 E CB 1.523 31.304 29.700 0.134 0.000 1.246 45 E HN 0.553 nan 8.360 nan 0.000 0.443 46 T N 3.767 118.376 114.554 0.091 0.000 2.933 46 T HA 0.090 4.441 4.350 0.003 0.000 0.306 46 T C 0.023 174.785 174.700 0.105 0.000 1.045 46 T CA 0.282 62.422 62.100 0.067 0.000 1.143 46 T CB 0.081 68.989 68.868 0.067 0.000 1.003 46 T HN 0.245 nan 8.240 nan 0.000 0.540 47 M N 2.419 122.050 119.600 0.053 0.000 2.654 47 M HA 0.498 4.980 4.480 0.003 0.000 0.310 47 M C -0.942 175.372 176.300 0.023 0.000 1.211 47 M CA -0.869 54.495 55.300 0.108 0.000 0.947 47 M CB 1.412 34.066 32.600 0.090 0.000 1.647 47 M HN 0.544 nan 8.290 nan 0.000 0.481 48 Y N -0.745 119.565 120.300 0.016 0.000 2.442 48 Y HA 0.382 4.933 4.550 0.002 0.000 0.344 48 Y C 0.171 176.057 175.900 -0.023 0.000 0.976 48 Y CA -0.624 57.476 58.100 0.001 0.000 1.040 48 Y CB 2.157 40.616 38.460 -0.003 0.000 1.228 48 Y HN 0.639 nan 8.280 nan 0.000 0.451 49 S N 2.509 118.261 115.700 0.088 0.000 2.475 49 S HA 0.636 5.108 4.470 0.003 0.000 0.281 49 S C -1.065 173.525 174.600 -0.017 0.000 1.198 49 S CA -0.483 57.728 58.200 0.018 0.000 1.063 49 S CB 0.157 63.366 63.200 0.015 0.000 0.972 49 S HN 0.418 nan 8.310 nan 0.000 0.486 50 V N 6.179 125.982 119.914 -0.185 0.000 2.398 50 V HA 0.566 4.688 4.120 0.003 0.000 0.286 50 V C -0.486 175.556 176.094 -0.087 0.000 1.026 50 V CA -0.527 61.634 62.300 -0.232 0.000 0.868 50 V CB 1.451 32.773 31.823 -0.835 0.000 0.982 50 V HN 0.746 nan 8.190 nan 0.000 0.443 51 V N 4.576 124.539 119.914 0.082 0.000 2.623 51 V HA 0.367 4.489 4.120 0.003 0.000 0.304 51 V C -0.048 176.185 176.094 0.231 0.000 1.054 51 V CA -0.752 61.613 62.300 0.108 0.000 0.882 51 V CB 1.785 33.651 31.823 0.071 0.000 1.002 51 V HN 0.961 nan 8.190 nan 0.000 0.424 52 Q N 4.221 124.165 119.800 0.240 0.000 2.349 52 Q HA 0.132 4.473 4.340 0.003 0.000 0.287 52 Q C -0.125 176.016 176.000 0.235 0.000 1.044 52 Q CA 0.168 56.178 55.803 0.345 0.000 0.918 52 Q CB 0.601 29.430 28.738 0.153 0.000 1.242 52 Q HN 0.780 nan 8.270 nan 0.000 0.405 53 K N 2.125 122.688 120.400 0.272 0.000 2.339 53 K HA 0.354 4.676 4.320 0.003 0.000 0.264 53 K C -0.367 176.347 176.600 0.191 0.000 0.986 53 K CA -0.727 55.664 56.287 0.173 0.000 0.866 53 K CB 1.814 34.387 32.500 0.122 0.000 1.103 53 K HN 0.451 nan 8.250 nan 0.000 0.441 68 P HA 0.337 nan 4.420 nan 0.000 0.272 68 P C -0.855 176.409 177.300 -0.061 0.000 1.230 68 P CA -0.106 62.965 63.100 -0.047 0.000 0.788 68 P CB 0.376 32.039 31.700 -0.062 0.000 0.949 69 E N 0.563 120.719 120.200 -0.073 0.000 2.392 69 E HA 0.106 4.458 4.350 0.003 0.000 0.264 69 E C 0.055 176.589 176.600 -0.111 0.000 1.024 69 E CA -0.064 56.291 56.400 -0.075 0.000 0.903 69 E CB 0.299 29.956 29.700 -0.071 0.000 0.963 69 E HN 0.346 nan 8.360 nan 0.000 0.432 70 L N 2.799 123.971 121.223 -0.086 0.000 2.456 70 L HA 0.067 4.409 4.340 0.003 0.000 0.272 70 L C 0.553 177.333 176.870 -0.150 0.000 1.189 70 L CA -0.129 54.651 54.840 -0.101 0.000 0.846 70 L CB 0.035 42.072 42.059 -0.036 0.000 1.111 70 L HN 0.232 nan 8.230 nan 0.000 0.475 71 L N 4.252 125.318 121.223 -0.261 0.000 2.349 71 L HA 0.367 4.709 4.340 0.003 0.000 0.275 71 L C -0.079 176.717 176.870 -0.124 0.000 1.115 71 L CA -0.052 54.600 54.840 -0.314 0.000 0.820 71 L CB 0.561 42.174 42.059 -0.744 0.000 1.135 71 L HN 0.618 nan 8.230 nan 0.000 0.445 72 K N 3.527 123.909 120.400 -0.030 0.000 2.536 72 K HA 0.740 5.062 4.320 0.003 0.000 0.269 72 K C -1.343 175.361 176.600 0.173 0.000 0.965 72 K CA -0.677 55.631 56.287 0.035 0.000 0.860 72 K CB 2.802 35.307 32.500 0.010 0.000 1.423 72 K HN 0.426 nan 8.250 nan 0.000 0.438 73 F N -2.589 117.375 119.950 0.023 0.000 2.741 73 F HA 0.554 5.083 4.527 0.003 0.000 0.311 73 F C -1.437 174.411 175.800 0.080 0.000 1.149 73 F CA -0.826 57.188 58.000 0.023 0.000 0.930 73 F CB 1.685 40.680 39.000 -0.008 0.000 1.312 73 F HN 0.246 nan 8.300 nan 0.000 0.450 74 T N 1.857 116.606 114.554 0.326 0.000 2.812 74 T HA 0.627 4.979 4.350 0.003 0.000 0.282 74 T C -0.743 174.175 174.700 0.363 0.000 0.990 74 T CA -0.524 61.712 62.100 0.228 0.000 0.960 74 T CB 0.888 69.853 68.868 0.162 0.000 0.948 74 T HN 1.042 nan 8.240 nan 0.000 0.438 75 C N 2.636 122.072 119.300 0.227 0.000 3.044 75 C HA 0.896 5.358 4.460 0.003 0.000 0.315 75 C C 0.116 175.145 174.990 0.064 0.000 1.320 75 C CA -1.391 57.661 59.018 0.057 0.000 1.582 75 C CB 0.888 28.507 27.740 -0.200 0.000 2.039 75 C HN 0.879 nan 8.230 nan 0.000 0.466 76 N N 0.988 119.665 118.700 -0.039 0.000 2.408 76 N HA 0.423 5.165 4.740 0.003 0.000 0.260 76 N C 0.902 176.447 175.510 0.059 0.000 1.242 76 N CA 0.040 53.087 53.050 -0.005 0.000 0.959 76 N CB 0.533 38.881 38.487 -0.232 0.000 1.201 76 N HN 1.072 nan 8.380 nan 0.000 0.511 77 A N -0.268 122.621 122.820 0.115 0.000 1.940 77 A HA -0.155 4.166 4.320 0.003 0.000 0.219 77 A C 1.800 179.337 177.584 -0.079 0.000 1.176 77 A CA 2.278 54.367 52.037 0.088 0.000 0.631 77 A CB -1.460 17.662 19.000 0.204 0.000 0.814 77 A HN 0.909 nan 8.150 nan 0.000 0.446 78 T N -3.573 110.936 114.554 -0.076 0.000 3.107 78 T HA 0.138 4.490 4.350 0.003 0.000 0.249 78 T C 0.563 175.195 174.700 -0.113 0.000 1.096 78 T CA 0.244 62.282 62.100 -0.102 0.000 1.012 78 T CB -0.621 68.182 68.868 -0.107 0.000 0.977 78 T HN 0.565 nan 8.240 nan 0.000 0.527 79 H N 1.990 120.946 119.070 -0.189 0.000 2.848 79 H HA 0.241 4.798 4.556 0.002 0.000 0.341 79 H C -0.164 175.093 175.328 -0.117 0.000 1.060 79 H CA 0.203 56.142 56.048 -0.182 0.000 1.444 79 H CB 0.436 30.078 29.762 -0.200 0.000 1.446 79 H HN 0.315 nan 8.280 nan 0.000 0.583 80 E N 5.522 125.412 120.200 -0.518 0.000 2.130 80 E HA 0.145 4.497 4.350 0.003 0.000 0.284 80 E C -0.221 176.279 176.600 -0.166 0.000 1.018 80 E CA -0.500 55.760 56.400 -0.233 0.000 0.817 80 E CB 1.102 30.750 29.700 -0.086 0.000 1.078 80 E HN 0.513 nan 8.360 nan 0.000 0.396 81 L N 2.949 124.123 121.223 -0.082 0.000 2.416 81 L HA 0.121 4.462 4.340 0.003 0.000 0.272 81 L C -0.038 176.667 176.870 -0.274 0.000 1.161 81 L CA -0.518 54.264 54.840 -0.097 0.000 0.845 81 L CB 0.534 42.495 42.059 -0.164 0.000 1.119 81 L HN 0.265 nan 8.230 nan 0.000 0.464 82 V N 4.772 124.500 119.914 -0.310 0.000 2.353 82 V HA 0.265 4.387 4.120 0.003 0.000 0.264 82 V C 0.250 176.106 176.094 -0.397 0.000 1.049 82 V CA -0.376 61.673 62.300 -0.417 0.000 0.896 82 V CB 1.110 32.692 31.823 -0.401 0.000 1.025 82 V HN 0.559 nan 8.190 nan 0.000 0.475 83 V N 3.391 122.998 119.914 -0.512 0.000 3.074 83 V HA 0.781 4.903 4.120 0.003 0.000 0.314 83 V C -0.494 175.310 176.094 -0.482 0.000 1.117 83 V CA -1.172 60.795 62.300 -0.555 0.000 1.014 83 V CB 2.388 33.781 31.823 -0.718 0.000 1.057 83 V HN 0.738 nan 8.190 nan 0.000 0.438 84 R N 0.369 120.566 120.500 -0.505 0.000 2.795 84 R HA 0.837 5.178 4.340 0.003 0.000 0.275 84 R C -1.230 174.967 176.300 -0.172 0.000 0.981 84 R CA -0.602 55.289 56.100 -0.348 0.000 0.917 84 R CB 2.614 32.415 30.300 -0.832 0.000 1.202 84 R HN 0.923 nan 8.270 nan 0.000 0.469 85 T N 2.937 117.714 114.554 0.372 0.000 2.921 85 T HA 0.359 4.711 4.350 0.003 0.000 0.297 85 T C -2.704 172.370 174.700 0.624 0.000 1.013 85 T CA -1.442 60.984 62.100 0.543 0.000 0.990 85 T CB 2.126 71.385 68.868 0.651 0.000 1.023 85 T HN 0.363 nan 8.240 nan 0.000 0.447 86 P HA 0.171 nan 4.420 nan 0.000 0.269 86 P C -0.458 177.104 177.300 0.437 0.000 1.209 86 P CA -0.446 62.925 63.100 0.452 0.000 0.776 86 P CB 0.766 32.672 31.700 0.343 0.000 0.876 87 R N 1.040 121.657 120.500 0.195 0.000 3.688 87 R HA 0.149 4.491 4.340 0.003 0.000 0.194 87 R C 0.830 177.254 176.300 0.207 0.000 1.677 87 R CA 0.000 56.203 56.100 0.171 0.000 1.351 87 R CB -0.607 29.565 30.300 -0.212 0.000 1.338 87 R HN 0.429 nan 8.270 nan 0.000 0.731 88 S N 1.156 116.806 115.700 -0.083 0.000 2.549 88 S HA 0.181 4.653 4.470 0.003 0.000 0.279 88 S C -0.145 174.250 174.600 -0.343 0.000 1.321 88 S CA -0.597 57.366 58.200 -0.394 0.000 1.054 88 S CB 1.155 63.679 63.200 -1.125 0.000 0.899 88 S HN 0.261 nan 8.310 nan 0.000 0.497 89 V N 6.312 126.098 119.914 -0.212 0.000 2.588 89 V HA 0.711 4.833 4.120 0.003 0.000 0.304 89 V C -0.885 175.111 176.094 -0.163 0.000 1.042 89 V CA -0.679 61.481 62.300 -0.233 0.000 0.877 89 V CB 1.669 33.368 31.823 -0.208 0.000 0.996 89 V HN 1.065 nan 8.190 nan 0.000 0.425 90 R N 5.382 125.795 120.500 -0.145 0.000 2.807 90 R HA 0.724 5.066 4.340 0.003 0.000 0.276 90 R C -1.186 175.090 176.300 -0.040 0.000 0.979 90 R CA -1.028 55.020 56.100 -0.087 0.000 0.928 90 R CB 2.215 32.465 30.300 -0.083 0.000 1.191 90 R HN 0.561 nan 8.270 nan 0.000 0.471 91 R N 2.287 122.778 120.500 -0.014 0.000 2.494 91 R HA 0.571 4.913 4.340 0.003 0.000 0.305 91 R C -0.856 175.479 176.300 0.057 0.000 0.959 91 R CA -0.677 55.440 56.100 0.030 0.000 0.864 91 R CB 1.301 31.613 30.300 0.020 0.000 1.159 91 R HN 0.483 nan 8.270 nan 0.000 0.446 92 L N 0.521 121.804 121.223 0.100 0.000 2.409 92 L HA 0.452 4.793 4.340 0.003 0.000 0.262 92 L C -0.270 176.682 176.870 0.137 0.000 0.992 92 L CA -0.801 54.098 54.840 0.097 0.000 0.817 92 L CB 2.626 44.731 42.059 0.077 0.000 1.350 92 L HN 0.438 nan 8.230 nan 0.000 0.411 93 S N 1.707 117.470 115.700 0.105 0.000 2.438 93 S HA 0.640 5.112 4.470 0.003 0.000 0.316 93 S C -0.529 174.108 174.600 0.061 0.000 1.084 93 S CA -0.620 57.627 58.200 0.078 0.000 1.107 93 S CB 1.026 64.254 63.200 0.048 0.000 0.981 93 S HN 0.463 nan 8.310 nan 0.000 0.466 94 R N 1.092 121.640 120.500 0.079 0.000 2.837 94 R HA 0.643 4.985 4.340 0.003 0.000 0.271 94 R C -1.103 175.260 176.300 0.105 0.000 0.993 94 R CA -0.721 55.431 56.100 0.086 0.000 0.931 94 R CB 2.124 32.483 30.300 0.098 0.000 1.206 94 R HN 0.438 nan 8.270 nan 0.000 0.474 95 T N 2.649 117.251 114.554 0.080 0.000 2.841 95 T HA 0.510 4.862 4.350 0.003 0.000 0.285 95 T C -0.716 174.045 174.700 0.102 0.000 0.991 95 T CA -0.548 61.588 62.100 0.060 0.000 0.966 95 T CB 0.895 69.758 68.868 -0.008 0.000 0.962 95 T HN 0.180 nan 8.240 nan 0.000 0.438 96 I N 3.220 123.896 120.570 0.177 0.000 2.466 96 I HA 0.387 4.559 4.170 0.003 0.000 0.289 96 I C 0.436 176.625 176.117 0.119 0.000 1.026 96 I CA -0.907 60.482 61.300 0.149 0.000 1.078 96 I CB 1.654 39.754 38.000 0.166 0.000 1.249 96 I HN 0.797 nan 8.210 nan 0.000 0.429 97 K N 4.275 124.710 120.400 0.059 0.000 3.077 97 K HA -0.238 4.084 4.320 0.003 0.000 0.264 97 K C 0.957 177.566 176.600 0.015 0.000 1.008 97 K CA 0.685 56.994 56.287 0.037 0.000 0.740 97 K CB -1.392 31.136 32.500 0.047 0.000 1.273 97 K HN 1.218 nan 8.250 nan 0.000 0.477 98 G N -1.560 107.238 108.800 -0.004 0.000 2.179 98 G HA2 -0.310 3.651 3.960 0.003 0.000 0.260 98 G HA3 -0.310 3.651 3.960 0.003 0.000 0.260 98 G C 0.099 174.949 174.900 -0.082 0.000 0.977 98 G CA 0.157 45.236 45.100 -0.035 0.000 0.641 98 G HN 0.275 nan 8.290 nan 0.000 0.533 99 V N 2.204 122.050 119.914 -0.113 0.000 2.384 99 V HA 0.489 4.610 4.120 0.003 0.000 0.287 99 V C 0.442 176.238 176.094 -0.496 0.000 1.020 99 V CA -0.577 61.542 62.300 -0.301 0.000 0.850 99 V CB 1.590 33.206 31.823 -0.344 0.000 0.987 99 V HN 0.516 nan 8.190 nan 0.000 0.436 100 E N 4.577 124.494 120.200 -0.472 0.000 2.313 100 E HA 0.475 4.827 4.350 0.003 0.000 0.276 100 E C -1.638 174.561 176.600 -0.668 0.000 1.031 100 E CA -0.471 55.673 56.400 -0.426 0.000 0.857 100 E CB 0.964 30.491 29.700 -0.289 0.000 1.040 100 E HN 0.579 nan 8.360 nan 0.000 0.408 101 Y N 1.233 121.432 120.300 -0.167 0.000 2.485 101 Y HA 0.342 4.894 4.550 0.003 0.000 0.345 101 Y C -0.649 175.142 175.900 -0.181 0.000 0.998 101 Y CA -1.343 56.672 58.100 -0.142 0.000 1.059 101 Y CB 1.335 39.779 38.460 -0.026 0.000 1.234 101 Y HN 0.447 nan 8.280 nan 0.000 0.461 102 F N 1.470 121.573 119.950 0.255 0.000 2.413 102 F HA 0.258 4.787 4.527 0.003 0.000 0.359 102 F C 0.442 176.386 175.800 0.239 0.000 1.122 102 F CA -0.917 57.200 58.000 0.195 0.000 1.160 102 F CB 0.608 39.701 39.000 0.154 0.000 1.146 102 F HN 0.397 nan 8.300 nan 0.000 0.514 103 E N 2.989 123.380 120.200 0.319 0.000 2.174 103 E HA 0.534 4.886 4.350 0.003 0.000 0.282 103 E C -1.445 175.260 176.600 0.176 0.000 0.992 103 E CA -0.539 55.986 56.400 0.208 0.000 0.803 103 E CB 1.244 31.013 29.700 0.115 0.000 1.090 103 E HN 0.383 nan 8.360 nan 0.000 0.396 104 V N 6.819 126.831 119.914 0.164 0.000 2.378 104 V HA 0.359 4.481 4.120 0.003 0.000 0.288 104 V C -0.102 176.010 176.094 0.031 0.000 1.016 104 V CA -0.585 61.765 62.300 0.083 0.000 0.840 104 V CB 1.107 32.986 31.823 0.095 0.000 0.994 104 V HN 0.649 nan 8.190 nan 0.000 0.431 105 I N 5.140 125.705 120.570 -0.009 0.000 2.362 105 I HA 0.562 4.734 4.170 0.003 0.000 0.289 105 I C 0.357 176.417 176.117 -0.096 0.000 0.994 105 I CA -0.160 61.136 61.300 -0.007 0.000 1.158 105 I CB 2.101 40.133 38.000 0.052 0.000 1.315 105 I HN 0.702 nan 8.210 nan 0.000 0.451 106 T N 2.104 116.596 114.554 -0.103 0.000 2.924 106 T HA 0.589 4.940 4.350 0.003 0.000 0.291 106 T C -0.561 174.242 174.700 0.173 0.000 1.045 106 T CA -0.694 61.256 62.100 -0.251 0.000 1.015 106 T CB 1.821 70.300 68.868 -0.650 0.000 1.103 106 T HN 0.043 nan 8.240 nan 0.000 0.496 107 F N 1.293 121.282 119.950 0.065 0.000 2.408 107 F HA 0.592 5.120 4.527 0.003 0.000 0.344 107 F C 0.832 176.822 175.800 0.316 0.000 1.112 107 F CA -1.394 56.718 58.000 0.186 0.000 1.096 107 F CB 0.881 40.067 39.000 0.311 0.000 1.129 107 F HN 0.678 nan 8.300 nan 0.000 0.486 108 E N 1.993 122.323 120.200 0.216 0.000 2.367 108 E HA 0.325 4.677 4.350 0.003 0.000 0.273 108 E C -1.191 175.221 176.600 -0.314 0.000 0.903 108 E CA -1.369 55.095 56.400 0.107 0.000 0.764 108 E CB 3.065 32.848 29.700 0.139 0.000 1.252 108 E HN 0.352 nan 8.360 nan 0.000 0.446 109 M N 1.913 121.275 119.600 -0.396 0.000 2.217 109 M HA 0.323 4.804 4.480 0.003 0.000 0.352 109 M C -0.044 176.113 176.300 -0.239 0.000 1.376 109 M CA 0.592 55.615 55.300 -0.462 0.000 1.107 109 M CB 0.395 32.775 32.600 -0.367 0.000 1.723 109 M HN 0.665 nan 8.290 nan 0.000 0.461 110 G N 3.886 112.535 108.800 -0.252 0.000 2.976 110 G HA2 0.701 4.662 3.960 0.003 0.000 0.276 110 G HA3 0.701 4.662 3.960 0.003 0.000 0.276 110 G C -1.842 172.973 174.900 -0.142 0.000 1.207 110 G CA -0.579 44.430 45.100 -0.153 0.000 0.803 110 G HN 0.783 nan 8.290 nan 0.000 0.572 111 Q N -1.074 118.666 119.800 -0.101 0.000 2.462 111 Q HA 0.729 5.071 4.340 0.003 0.000 0.285 111 Q C -1.626 174.336 176.000 -0.063 0.000 1.035 111 Q CA -1.044 54.714 55.803 -0.076 0.000 0.799 111 Q CB 2.710 31.417 28.738 -0.052 0.000 1.452 111 Q HN 0.510 nan 8.270 nan 0.000 0.404 112 K N 0.900 121.271 120.400 -0.048 0.000 2.498 112 K HA 0.361 4.682 4.320 0.003 0.000 0.254 112 K C -1.670 174.915 176.600 -0.024 0.000 0.933 112 K CA -0.731 55.533 56.287 -0.038 0.000 0.806 112 K CB 2.537 35.012 32.500 -0.042 0.000 1.301 112 K HN 0.603 nan 8.250 nan 0.000 0.432 113 K N 2.650 123.038 120.400 -0.021 0.000 2.276 113 K HA 0.356 4.678 4.320 0.003 0.000 0.285 113 K C -0.436 176.157 176.600 -0.011 0.000 1.062 113 K CA -0.306 55.973 56.287 -0.014 0.000 0.918 113 K CB 1.086 33.577 32.500 -0.014 0.000 1.055 113 K HN 0.692 nan 8.250 nan 0.000 0.477 114 A N 5.605 128.421 122.820 -0.007 0.000 2.386 114 A HA 0.210 4.532 4.320 0.003 0.000 0.246 114 A C -1.706 175.877 177.584 -0.002 0.000 1.089 114 A CA -1.146 50.890 52.037 -0.003 0.000 0.790 114 A CB -0.186 18.815 19.000 0.001 0.000 1.042 114 A HN 0.701 nan 8.150 nan 0.000 0.497 115 P HA -0.163 nan 4.420 nan 0.000 0.217 115 P C 0.489 177.791 177.300 0.002 0.000 1.148 115 P CA 1.723 64.824 63.100 0.002 0.000 0.828 115 P CB 0.011 31.715 31.700 0.006 0.000 0.783 116 D N -2.163 118.240 120.400 0.004 0.000 2.349 116 D HA 0.056 4.698 4.640 0.003 0.000 0.224 116 D C 1.458 177.758 176.300 0.001 0.000 1.029 116 D CA 0.800 54.802 54.000 0.004 0.000 0.879 116 D CB -0.826 39.978 40.800 0.006 0.000 0.906 116 D HN 0.240 nan 8.370 nan 0.000 0.528 117 G N 0.148 108.947 108.800 -0.002 0.000 2.213 117 G HA2 -0.300 3.662 3.960 0.003 0.000 0.236 117 G HA3 -0.300 3.662 3.960 0.003 0.000 0.236 117 G C 0.320 175.218 174.900 -0.005 0.000 0.991 117 G CA -0.156 44.941 45.100 -0.004 0.000 0.629 117 G HN 0.441 nan 8.290 nan 0.000 0.517 118 R N 0.259 120.757 120.500 -0.004 0.000 2.570 118 R HA 0.420 4.761 4.340 0.003 0.000 0.277 118 R C 0.428 176.724 176.300 -0.006 0.000 1.039 118 R CA 0.042 56.139 56.100 -0.005 0.000 1.065 118 R CB 0.489 30.786 30.300 -0.005 0.000 0.964 118 R HN 0.342 nan 8.270 nan 0.000 0.428 119 I N 3.649 124.214 120.570 -0.007 0.000 2.337 119 I HA 0.100 4.271 4.170 0.003 0.000 0.291 119 I C -0.214 175.899 176.117 -0.006 0.000 1.046 119 I CA -0.390 60.904 61.300 -0.009 0.000 1.324 119 I CB 1.132 39.126 38.000 -0.011 0.000 1.409 119 I HN 0.204 nan 8.210 nan 0.000 0.494 120 V N 6.538 126.449 119.914 -0.004 0.000 2.435 120 V HA 0.239 4.361 4.120 0.003 0.000 0.290 120 V C 0.184 176.279 176.094 0.000 0.000 1.030 120 V CA -0.817 61.489 62.300 0.009 0.000 0.881 120 V CB 1.549 33.384 31.823 0.019 0.000 0.983 120 V HN 0.648 nan 8.190 nan 0.000 0.445 121 E N 4.801 125.009 120.200 0.014 0.000 2.259 121 E HA 0.544 4.896 4.350 0.003 0.000 0.281 121 E C -0.949 175.639 176.600 -0.021 0.000 1.037 121 E CA -0.335 56.052 56.400 -0.020 0.000 0.854 121 E CB 1.244 30.944 29.700 -0.000 0.000 1.051 121 E HN 0.513 nan 8.360 nan 0.000 0.409 122 L N -0.566 120.538 121.223 -0.198 0.000 2.765 122 L HA 0.513 4.855 4.340 0.003 0.000 0.263 122 L C -0.955 175.472 176.870 -0.739 0.000 1.068 122 L CA -1.199 53.372 54.840 -0.448 0.000 0.903 122 L CB 0.392 42.397 42.059 -0.089 0.000 1.512 122 L HN 0.120 nan 8.230 nan 0.000 0.404 123 V N 1.335 120.606 119.914 -1.072 0.000 2.509 123 V HA 0.675 4.797 4.120 0.003 0.000 0.284 123 V C 0.013 175.776 176.094 -0.552 0.000 1.047 123 V CA -0.316 61.431 62.300 -0.921 0.000 0.952 123 V CB 1.007 32.198 31.823 -1.054 0.000 0.988 123 V HN 0.940 nan 8.190 nan 0.000 0.469 124 K N 2.993 123.137 120.400 -0.427 0.000 2.509 124 K HA 0.655 4.976 4.320 0.003 0.000 0.266 124 K C -1.015 175.478 176.600 -0.179 0.000 0.987 124 K CA -0.973 55.139 56.287 -0.292 0.000 0.868 124 K CB 2.435 34.821 32.500 -0.190 0.000 1.421 124 K HN 0.481 nan 8.250 nan 0.000 0.444 125 E N 1.058 121.199 120.200 -0.098 0.000 2.338 125 E HA 0.271 4.623 4.350 0.003 0.000 0.272 125 E C -0.768 175.860 176.600 0.046 0.000 1.029 125 E CA -0.668 55.779 56.400 0.078 0.000 0.872 125 E CB 1.660 31.434 29.700 0.123 0.000 1.015 125 E HN 0.238 nan 8.360 nan 0.000 0.417 126 V N 1.934 121.893 119.914 0.074 0.000 2.823 126 V HA 0.407 4.529 4.120 0.003 0.000 0.312 126 V C -0.399 175.713 176.094 0.030 0.000 1.072 126 V CA -0.648 61.672 62.300 0.034 0.000 0.937 126 V CB 2.135 33.978 31.823 0.033 0.000 1.013 126 V HN 0.610 nan 8.190 nan 0.000 0.430 127 S N 3.473 119.180 115.700 0.012 0.000 2.538 127 S HA 0.718 5.190 4.470 0.003 0.000 0.288 127 S C -1.138 173.454 174.600 -0.013 0.000 1.108 127 S CA -0.737 57.467 58.200 0.007 0.000 0.971 127 S CB 1.333 64.534 63.200 0.002 0.000 1.041 127 S HN 0.703 nan 8.310 nan 0.000 0.483 128 K N 2.103 122.508 120.400 0.007 0.000 2.422 128 K HA 0.613 4.935 4.320 0.003 0.000 0.251 128 K C -1.232 175.339 176.600 -0.048 0.000 0.933 128 K CA -0.826 55.432 56.287 -0.048 0.000 0.798 128 K CB 2.177 34.689 32.500 0.021 0.000 1.238 128 K HN 0.515 nan 8.250 nan 0.000 0.428 129 S N 1.330 116.881 115.700 -0.248 0.000 2.513 129 S HA 0.561 5.032 4.470 0.003 0.000 0.299 129 S C -1.510 172.908 174.600 -0.303 0.000 1.087 129 S CA -0.643 57.458 58.200 -0.165 0.000 1.012 129 S CB 0.613 63.590 63.200 -0.370 0.000 1.044 129 S HN 0.377 nan 8.310 nan 0.000 0.485 130 Y N 1.537 121.986 120.300 0.248 0.000 2.361 130 Y HA 0.411 4.963 4.550 0.003 0.000 0.337 130 Y C -2.572 173.542 175.900 0.357 0.000 0.965 130 Y CA -2.378 55.893 58.100 0.285 0.000 1.091 130 Y CB 1.379 40.000 38.460 0.269 0.000 1.182 130 Y HN 0.420 nan 8.280 nan 0.000 0.450 131 P HA 0.023 nan 4.420 nan 0.000 0.268 131 P C 0.772 178.072 177.300 0.001 0.000 1.204 131 P CA 0.070 63.208 63.100 0.062 0.000 0.768 131 P CB 1.135 32.840 31.700 0.008 0.000 0.842 132 V N 2.557 122.289 119.914 -0.304 0.000 2.490 132 V HA -0.251 3.870 4.120 0.003 0.000 0.250 132 V C 2.283 178.326 176.094 -0.084 0.000 1.061 132 V CA 2.670 64.723 62.300 -0.412 0.000 1.064 132 V CB -1.431 30.000 31.823 -0.653 0.000 0.670 132 V HN 0.694 nan 8.190 nan 0.000 0.461 133 S N -0.163 115.482 115.700 -0.091 0.000 2.440 133 S HA -0.195 4.276 4.470 0.003 0.000 0.238 133 S C 1.614 176.233 174.600 0.032 0.000 1.010 133 S CA 1.253 59.434 58.200 -0.032 0.000 0.972 133 S CB -0.346 62.824 63.200 -0.051 0.000 0.774 133 S HN 0.668 nan 8.310 nan 0.000 0.501 134 E N 1.466 121.711 120.200 0.075 0.000 2.502 134 E HA 0.295 4.647 4.350 0.003 0.000 0.194 134 E C 1.178 177.856 176.600 0.130 0.000 1.062 134 E CA 0.541 57.004 56.400 0.105 0.000 0.867 134 E CB -0.112 29.670 29.700 0.136 0.000 0.888 134 E HN 0.707 nan 8.360 nan 0.000 0.510 135 G N 2.172 111.078 108.800 0.176 0.000 2.699 135 G HA2 -0.164 3.798 3.960 0.003 0.000 0.686 135 G HA3 -0.164 3.798 3.960 0.003 0.000 0.686 135 G C -2.197 172.833 174.900 0.217 0.000 1.301 135 G CA -0.313 44.895 45.100 0.179 0.000 0.816 135 G HN -0.083 nan 8.290 nan 0.000 0.595 136 P HA 0.071 nan 4.420 nan 0.000 0.241 136 P C 1.084 178.225 177.300 -0.265 0.000 1.191 136 P CA 1.070 63.986 63.100 -0.306 0.000 0.771 136 P CB 0.243 31.725 31.700 -0.364 0.000 0.929 137 E N 0.304 120.430 120.200 -0.124 0.000 2.077 137 E HA -0.138 4.214 4.350 0.003 0.000 0.193 137 E C 2.261 178.762 176.600 -0.166 0.000 0.989 137 E CA 1.073 57.399 56.400 -0.124 0.000 0.800 137 E CB -0.484 29.180 29.700 -0.059 0.000 0.746 137 E HN 0.100 nan 8.360 nan 0.000 0.452 138 R N 0.348 120.754 120.500 -0.156 0.000 2.092 138 R HA 0.068 4.410 4.340 0.003 0.000 0.231 138 R C 2.237 178.164 176.300 -0.621 0.000 1.119 138 R CA 1.235 57.198 56.100 -0.229 0.000 0.970 138 R CB -0.691 29.597 30.300 -0.020 0.000 0.864 138 R HN 0.254 nan 8.270 nan 0.000 0.440 139 A N 1.795 124.146 122.820 -0.781 0.000 1.898 139 A HA -0.162 4.159 4.320 0.003 0.000 0.216 139 A C 1.815 179.131 177.584 -0.447 0.000 1.181 139 A CA 1.396 52.926 52.037 -0.844 0.000 0.620 139 A CB -0.384 18.290 19.000 -0.543 0.000 0.819 139 A HN 0.258 nan 8.150 nan 0.000 0.442 140 N N 0.189 118.673 118.700 -0.360 0.000 2.166 140 N HA -0.138 4.603 4.740 0.003 0.000 0.186 140 N C 1.573 176.982 175.510 -0.168 0.000 1.019 140 N CA 1.596 54.505 53.050 -0.235 0.000 0.856 140 N CB -0.429 37.937 38.487 -0.202 0.000 0.993 140 N HN 0.682 nan 8.380 nan 0.000 0.426 141 E N 0.239 120.336 120.200 -0.171 0.000 2.106 141 E HA -0.128 4.224 4.350 0.003 0.000 0.192 141 E C 1.819 178.373 176.600 -0.076 0.000 0.984 141 E CA 0.427 56.765 56.400 -0.103 0.000 0.806 141 E CB -0.077 29.573 29.700 -0.083 0.000 0.750 141 E HN 0.142 nan 8.360 nan 0.000 0.458 142 L N 0.536 121.685 121.223 -0.122 0.000 2.056 142 L HA -0.143 4.198 4.340 0.003 0.000 0.207 142 L C 2.151 179.026 176.870 0.009 0.000 1.078 142 L CA 1.328 56.148 54.840 -0.034 0.000 0.749 142 L CB -0.286 41.753 42.059 -0.033 0.000 0.901 142 L HN -0.054 nan 8.230 nan 0.000 0.433 143 V N -0.094 119.794 119.914 -0.043 0.000 2.332 143 V HA -0.315 3.807 4.120 0.003 0.000 0.248 143 V C 2.524 178.650 176.094 0.054 0.000 1.055 143 V CA 2.182 64.484 62.300 0.003 0.000 1.038 143 V CB -0.694 31.097 31.823 -0.052 0.000 0.651 143 V HN 0.515 nan 8.190 nan 0.000 0.450 144 E N 0.625 120.827 120.200 0.003 0.000 2.072 144 E HA -0.176 4.176 4.350 0.003 0.000 0.191 144 E C 2.377 178.988 176.600 0.019 0.000 0.985 144 E CA 1.619 58.020 56.400 0.002 0.000 0.801 144 E CB -0.253 29.433 29.700 -0.023 0.000 0.750 144 E HN 0.772 nan 8.360 nan 0.000 0.452 145 S N 0.283 116.003 115.700 0.033 0.000 2.382 145 S HA -0.230 4.242 4.470 0.003 0.000 0.228 145 S C 2.042 176.679 174.600 0.061 0.000 1.027 145 S CA 0.993 59.216 58.200 0.038 0.000 0.991 145 S CB -0.578 62.650 63.200 0.047 0.000 0.823 145 S HN 0.395 nan 8.310 nan 0.000 0.469 146 Y N 2.610 122.900 120.300 -0.017 0.000 2.163 146 Y HA 0.062 4.614 4.550 0.003 0.000 0.288 146 Y C 2.519 178.397 175.900 -0.037 0.000 1.136 146 Y CA 1.400 59.492 58.100 -0.013 0.000 1.147 146 Y CB -0.315 38.145 38.460 -0.000 0.000 0.987 146 Y HN 0.088 nan 8.280 nan 0.000 0.509 147 R N 0.249 120.754 120.500 0.009 0.000 2.241 147 R HA -0.133 4.209 4.340 0.003 0.000 0.224 147 R C 1.517 177.733 176.300 -0.140 0.000 1.101 147 R CA 1.556 57.603 56.100 -0.088 0.000 0.995 147 R CB -0.105 30.194 30.300 -0.002 0.000 0.870 147 R HN 0.355 nan 8.270 nan 0.000 0.463 148 K N -1.255 119.078 120.400 -0.111 0.000 2.355 148 K HA 0.245 4.567 4.320 0.003 0.000 0.198 148 K C 1.278 177.808 176.600 -0.117 0.000 1.039 148 K CA 0.730 56.957 56.287 -0.100 0.000 1.075 148 K CB 0.406 32.871 32.500 -0.058 0.000 0.870 148 K HN -0.040 nan 8.250 nan 0.000 0.540 149 A N 0.230 122.958 122.820 -0.155 0.000 2.168 149 A HA 0.097 4.419 4.320 0.003 0.000 0.215 149 A C 0.892 178.382 177.584 -0.156 0.000 1.152 149 A CA 0.679 52.637 52.037 -0.133 0.000 0.716 149 A CB -0.205 18.723 19.000 -0.121 0.000 0.794 149 A HN 0.353 nan 8.150 nan 0.000 0.465 150 S N -1.593 113.980 115.700 -0.213 0.000 2.548 150 S HA 0.425 4.897 4.470 0.003 0.000 0.286 150 S C 0.210 174.690 174.600 -0.199 0.000 1.098 150 S CA -0.763 57.306 58.200 -0.219 0.000 0.930 150 S CB 0.985 63.990 63.200 -0.325 0.000 1.070 150 S HN 0.241 nan 8.310 nan 0.000 0.480 151 N N 2.003 120.601 118.700 -0.171 0.000 2.416 151 N HA 0.122 4.864 4.740 0.003 0.000 0.177 151 N C -0.340 175.054 175.510 -0.193 0.000 1.036 151 N CA 0.781 53.742 53.050 -0.148 0.000 0.901 151 N CB -0.063 38.361 38.487 -0.106 0.000 0.976 151 N HN 0.560 nan 8.380 nan 0.000 0.444 152 K N -0.338 119.891 120.400 -0.285 0.000 2.118 152 K HA 0.542 4.864 4.320 0.003 0.000 0.254 152 K C 0.377 176.709 176.600 -0.447 0.000 0.961 152 K CA -0.469 55.560 56.287 -0.431 0.000 0.876 152 K CB 1.556 33.627 32.500 -0.715 0.000 1.077 152 K HN -0.149 nan 8.250 nan 0.000 0.440 153 A N 1.732 124.328 122.820 -0.373 0.000 2.238 153 A HA 0.086 4.408 4.320 0.003 0.000 0.208 153 A C -0.362 177.166 177.584 -0.093 0.000 1.177 153 A CA 0.579 52.507 52.037 -0.183 0.000 0.804 153 A CB -0.555 18.447 19.000 0.003 0.000 0.823 153 A HN 0.662 nan 8.150 nan 0.000 0.482 154 Y N -5.066 115.171 120.300 -0.105 0.000 2.609 154 Y HA 0.755 5.307 4.550 0.003 0.000 0.342 154 Y C -0.831 174.975 175.900 -0.157 0.000 1.058 154 Y CA -2.741 55.331 58.100 -0.046 0.000 1.055 154 Y CB 0.391 38.923 38.460 0.120 0.000 1.292 154 Y HN -0.085 nan 8.280 nan 0.000 0.476 155 F N 1.153 121.266 119.950 0.272 0.000 2.396 155 F HA 0.382 4.910 4.527 0.003 0.000 0.343 155 F C 0.302 176.377 175.800 0.457 0.000 1.104 155 F CA -0.405 57.724 58.000 0.214 0.000 1.161 155 F CB 1.366 40.394 39.000 0.046 0.000 1.146 155 F HN 0.592 nan 8.300 nan 0.000 0.522 156 E N 5.316 125.843 120.200 0.544 0.000 2.145 156 E HA 0.308 4.660 4.350 0.003 0.000 0.262 156 E C -1.337 175.525 176.600 0.438 0.000 0.883 156 E CA -0.549 56.111 56.400 0.433 0.000 0.748 156 E CB 0.950 30.841 29.700 0.318 0.000 1.140 156 E HN 0.602 nan 8.360 nan 0.000 0.417 157 W N 2.053 123.379 121.300 0.043 0.000 2.940 157 W HA 0.643 5.305 4.660 0.004 0.000 0.394 157 W C -1.644 174.852 176.519 -0.040 0.000 1.155 157 W CA -0.935 56.419 57.345 0.015 0.000 1.165 157 W CB 0.770 30.243 29.460 0.022 0.000 1.492 157 W HN 0.334 nan 8.180 nan 0.000 0.593 158 T N 1.393 115.933 114.554 -0.025 0.000 2.903 158 T HA 0.715 5.067 4.350 0.003 0.000 0.299 158 T C -1.600 172.992 174.700 -0.180 0.000 1.093 158 T CA -0.538 61.427 62.100 -0.226 0.000 1.002 158 T CB 1.820 70.667 68.868 -0.035 0.000 1.127 158 T HN 0.534 nan 8.240 nan 0.000 0.488 159 I N 2.270 122.684 120.570 -0.260 0.000 2.680 159 I HA 0.394 4.565 4.170 0.003 0.000 0.291 159 I C -0.384 175.655 176.117 -0.130 0.000 1.244 159 I CA -0.646 60.560 61.300 -0.157 0.000 1.042 159 I CB 1.959 39.821 38.000 -0.230 0.000 1.277 159 I HN 0.677 nan 8.210 nan 0.000 0.423 160 E N 4.844 124.989 120.200 -0.092 0.000 2.437 160 E HA 0.095 4.446 4.350 0.003 0.000 0.263 160 E C 0.954 177.457 176.600 -0.163 0.000 1.030 160 E CA 0.536 56.865 56.400 -0.117 0.000 0.934 160 E CB 1.069 30.707 29.700 -0.102 0.000 0.943 160 E HN 0.729 nan 8.360 nan 0.000 0.444 161 A N 4.360 127.050 122.820 -0.217 0.000 1.917 161 A HA -0.282 4.039 4.320 0.003 0.000 0.219 161 A C 1.979 179.196 177.584 -0.611 0.000 1.182 161 A CA 2.091 53.891 52.037 -0.396 0.000 0.633 161 A CB -0.543 18.162 19.000 -0.492 0.000 0.819 161 A HN 0.779 nan 8.150 nan 0.000 0.448 162 R N -1.067 119.088 120.500 -0.576 0.000 2.237 162 R HA -0.050 4.291 4.340 0.003 0.000 0.219 162 R C 0.203 176.426 176.300 -0.129 0.000 1.080 162 R CA 1.535 57.419 56.100 -0.360 0.000 0.995 162 R CB -0.377 29.867 30.300 -0.093 0.000 0.875 162 R HN 0.288 nan 8.270 nan 0.000 0.462 163 D N 0.473 120.804 120.400 -0.115 0.000 2.349 163 D HA 0.003 4.645 4.640 0.003 0.000 0.214 163 D C 1.467 177.758 176.300 -0.015 0.000 1.063 163 D CA 0.022 53.998 54.000 -0.040 0.000 0.847 163 D CB 0.315 41.103 40.800 -0.020 0.000 0.933 163 D HN 0.127 nan 8.370 nan 0.000 0.513 164 L N 1.452 122.653 121.223 -0.037 0.000 2.127 164 L HA -0.169 4.173 4.340 0.003 0.000 0.211 164 L C 2.087 178.971 176.870 0.023 0.000 1.089 164 L CA 1.440 56.285 54.840 0.010 0.000 0.757 164 L CB -0.601 41.472 42.059 0.022 0.000 0.899 164 L HN -0.032 nan 8.230 nan 0.000 0.434 165 S N -1.549 114.162 115.700 0.019 0.000 2.500 165 S HA -0.132 4.340 4.470 0.003 0.000 0.239 165 S C 1.851 176.458 174.600 0.012 0.000 0.989 165 S CA 0.996 59.210 58.200 0.023 0.000 0.951 165 S CB -0.804 62.420 63.200 0.040 0.000 0.759 165 S HN 0.537 nan 8.310 nan 0.000 0.523 166 L N 0.419 121.650 121.223 0.014 0.000 2.376 166 L HA 0.217 4.559 4.340 0.003 0.000 0.219 166 L C 0.825 177.692 176.870 -0.005 0.000 1.133 166 L CA 0.194 55.037 54.840 0.005 0.000 0.816 166 L CB -0.530 41.535 42.059 0.010 0.000 0.933 166 L HN 0.290 nan 8.230 nan 0.000 0.449 167 L N 0.342 121.571 121.223 0.010 0.000 2.456 167 L HA 0.131 4.473 4.340 0.003 0.000 0.272 167 L C 1.137 177.979 176.870 -0.046 0.000 1.189 167 L CA -0.280 54.553 54.840 -0.011 0.000 0.846 167 L CB 0.222 42.300 42.059 0.032 0.000 1.111 167 L HN 0.016 nan 8.230 nan 0.000 0.475 168 G N 1.360 110.108 108.800 -0.086 0.000 2.606 168 G HA2 0.145 4.107 3.960 0.003 0.000 0.252 168 G HA3 0.145 4.107 3.960 0.003 0.000 0.252 168 G C 0.821 175.664 174.900 -0.094 0.000 1.206 168 G CA -0.387 44.650 45.100 -0.105 0.000 0.861 168 G HN 0.731 nan 8.290 nan 0.000 0.561 169 S N -0.290 115.337 115.700 -0.122 0.000 2.356 169 S HA -0.142 4.330 4.470 0.003 0.000 0.223 169 S C 1.860 176.489 174.600 0.048 0.000 1.032 169 S CA 1.653 59.814 58.200 -0.065 0.000 1.005 169 S CB -0.482 62.659 63.200 -0.097 0.000 0.867 169 S HN 0.707 nan 8.310 nan 0.000 0.449 170 H N -0.008 119.077 119.070 0.025 0.000 2.326 170 H HA -0.008 4.549 4.556 0.003 0.000 0.301 170 H C 2.192 177.581 175.328 0.102 0.000 1.081 170 H CA 1.231 57.344 56.048 0.109 0.000 1.334 170 H CB -0.119 29.767 29.762 0.206 0.000 1.385 170 H HN 0.144 nan 8.280 nan 0.000 0.504 171 V N 0.946 120.853 119.914 -0.011 0.000 2.343 171 V HA -0.247 3.875 4.120 0.003 0.000 0.247 171 V C 2.485 178.589 176.094 0.017 0.000 1.051 171 V CA 1.893 64.040 62.300 -0.255 0.000 1.036 171 V CB -0.397 31.121 31.823 -0.508 0.000 0.654 171 V HN 0.260 nan 8.190 nan 0.000 0.451 172 R N 1.192 121.700 120.500 0.015 0.000 2.083 172 R HA -0.190 4.152 4.340 0.003 0.000 0.237 172 R C 2.267 178.580 176.300 0.021 0.000 1.137 172 R CA 2.127 58.240 56.100 0.022 0.000 0.951 172 R CB -0.655 29.634 30.300 -0.017 0.000 0.851 172 R HN 0.500 nan 8.270 nan 0.000 0.434 173 K N -0.709 119.711 120.400 0.033 0.000 2.147 173 K HA -0.046 4.275 4.320 0.003 0.000 0.205 173 K C 1.596 178.203 176.600 0.011 0.000 1.049 173 K CA 1.387 57.658 56.287 -0.026 0.000 0.936 173 K CB -0.168 32.324 32.500 -0.014 0.000 0.722 173 K HN 0.283 nan 8.250 nan 0.000 0.446 174 A N 0.533 123.473 122.820 0.200 0.000 2.167 174 A HA 0.042 4.364 4.320 0.003 0.000 0.214 174 A C 0.644 178.569 177.584 0.569 0.000 1.151 174 A CA 0.532 52.803 52.037 0.391 0.000 0.735 174 A CB -0.100 19.211 19.000 0.519 0.000 0.802 174 A HN 0.237 nan 8.150 nan 0.000 0.467 175 T N 0.884 115.686 114.554 0.413 0.000 2.869 175 T HA 0.489 4.840 4.350 0.003 0.000 0.295 175 T C -0.486 174.490 174.700 0.461 0.000 0.987 175 T CA 0.239 62.567 62.100 0.381 0.000 1.109 175 T CB 0.202 69.234 68.868 0.272 0.000 0.932 175 T HN 0.427 nan 8.240 nan 0.000 0.518 176 Y N 0.078 120.511 120.300 0.222 0.000 2.609 176 Y HA 0.721 5.273 4.550 0.003 0.000 0.342 176 Y C -0.235 175.627 175.900 -0.063 0.000 1.058 176 Y CA -1.496 56.660 58.100 0.094 0.000 1.055 176 Y CB 1.072 39.402 38.460 -0.216 0.000 1.292 176 Y HN 0.442 nan 8.280 nan 0.000 0.476 177 Q N 0.479 120.121 119.800 -0.264 0.000 2.207 177 Q HA 0.718 5.060 4.340 0.003 0.000 0.237 177 Q C -0.881 174.967 176.000 -0.254 0.000 0.998 177 Q CA -0.951 54.527 55.803 -0.541 0.000 0.951 177 Q CB 2.091 30.249 28.738 -0.968 0.000 1.213 177 Q HN 0.892 nan 8.270 nan 0.000 0.499 178 T N -1.701 112.865 114.554 0.021 0.000 2.906 178 T HA 0.640 4.992 4.350 0.003 0.000 0.295 178 T C -1.214 173.759 174.700 0.453 0.000 1.061 178 T CA -0.789 61.468 62.100 0.262 0.000 1.000 178 T CB 0.897 69.806 68.868 0.070 0.000 1.103 178 T HN 0.559 nan 8.240 nan 0.000 0.486 179 Y N -0.814 119.627 120.300 0.234 0.000 2.602 179 Y HA 0.877 5.429 4.550 0.003 0.000 0.342 179 Y C -0.693 175.236 175.900 0.049 0.000 1.029 179 Y CA -2.089 56.074 58.100 0.105 0.000 1.080 179 Y CB 1.415 39.886 38.460 0.018 0.000 1.284 179 Y HN 0.964 nan 8.280 nan 0.000 0.485 180 A N 3.423 126.273 122.820 0.049 0.000 3.030 180 A HA 0.549 4.871 4.320 0.003 0.000 0.335 180 A C -3.023 174.567 177.584 0.009 0.000 1.089 180 A CA -1.642 50.375 52.037 -0.033 0.000 0.807 180 A CB -0.272 18.732 19.000 0.006 0.000 1.099 180 A HN 0.549 nan 8.150 nan 0.000 0.474 181 P HA 0.358 nan 4.420 nan 0.000 0.274 181 P C -0.256 177.042 177.300 -0.003 0.000 1.246 181 P CA -0.196 62.920 63.100 0.027 0.000 0.795 181 P CB 0.976 32.697 31.700 0.035 0.000 1.006 182 I N 0.504 121.079 120.570 0.008 0.000 2.371 182 I HA 0.325 4.496 4.170 0.003 0.000 0.290 182 I C 1.345 177.437 176.117 -0.042 0.000 1.028 182 I CA 0.070 61.368 61.300 -0.004 0.000 1.345 182 I CB 0.684 38.694 38.000 0.017 0.000 1.407 182 I HN 0.381 nan 8.210 nan 0.000 0.501 411 A N -1.159 121.502 122.820 -0.266 0.000 2.861 411 A HA -0.020 4.302 4.320 0.003 0.000 0.261 411 A C 0.819 178.464 177.584 0.102 0.000 1.351 411 A CA 1.828 53.839 52.037 -0.043 0.000 0.904 411 A CB -2.749 16.263 19.000 0.019 0.000 1.076 411 A HN 2.307 nan 8.150 nan 0.000 0.729 412 F N -4.933 115.018 119.950 0.002 0.000 3.021 412 F HA -0.232 4.296 4.527 0.003 0.000 0.294 412 F C 1.061 176.863 175.800 0.003 0.000 0.761 412 F CA 1.385 59.387 58.000 0.003 0.000 1.102 412 F CB -1.942 37.060 39.000 0.003 0.000 1.380 412 F HN 1.490 nan 8.300 nan 0.000 0.387 413 A N 0.114 122.993 122.820 0.097 0.000 2.294 413 A HA 0.801 5.123 4.320 0.003 0.000 0.330 413 A C 0.526 178.128 177.584 0.031 0.000 1.133 413 A CA -0.793 51.284 52.037 0.067 0.000 0.836 413 A CB 0.888 19.917 19.000 0.049 0.000 1.190 413 A HN 0.138 nan 8.150 nan 0.000 0.492 414 R N 1.239 121.756 120.500 0.029 0.000 2.543 414 R HA 0.222 4.564 4.340 0.003 0.000 0.277 414 R C -0.262 176.031 176.300 -0.011 0.000 1.074 414 R CA 0.237 56.342 56.100 0.009 0.000 1.076 414 R CB 0.451 30.761 30.300 0.017 0.000 0.993 414 R HN 0.813 nan 8.270 nan 0.000 0.459 415 E N 0.285 120.462 120.200 -0.039 0.000 2.259 415 E HA 0.360 4.712 4.350 0.003 0.000 0.257 415 E C -0.809 175.735 176.600 -0.094 0.000 0.998 415 E CA -0.713 55.649 56.400 -0.063 0.000 0.866 415 E CB 1.894 31.546 29.700 -0.081 0.000 1.220 415 E HN 0.401 nan 8.360 nan 0.000 0.415 416 C N 0.971 120.203 119.300 -0.114 0.000 2.397 416 C HA 0.501 4.963 4.460 0.003 0.000 0.325 416 C C -1.148 173.724 174.990 -0.197 0.000 1.201 416 C CA -0.442 58.494 59.018 -0.136 0.000 1.377 416 C CB -0.260 27.438 27.740 -0.071 0.000 2.038 416 C HN 0.627 nan 8.230 nan 0.000 0.457 417 R N 3.675 123.972 120.500 -0.338 0.000 2.621 417 R HA 0.605 4.947 4.340 0.003 0.000 0.292 417 R C 0.184 176.389 176.300 -0.158 0.000 0.969 417 R CA -0.425 55.454 56.100 -0.369 0.000 0.887 417 R CB 1.995 31.873 30.300 -0.704 0.000 1.180 417 R HN 0.859 nan 8.270 nan 0.000 0.450 418 G N 1.922 110.682 108.800 -0.067 0.000 2.476 418 G HA2 0.567 4.529 3.960 0.003 0.000 0.286 418 G HA3 0.567 4.529 3.960 0.003 0.000 0.286 418 G C -0.804 174.198 174.900 0.170 0.000 1.177 418 G CA -0.347 44.769 45.100 0.025 0.000 0.870 418 G HN 0.503 nan 8.290 nan 0.000 0.528 419 F N -0.563 119.411 119.950 0.040 0.000 2.596 419 F HA 0.641 5.169 4.527 0.002 0.000 0.311 419 F C -1.629 174.247 175.800 0.128 0.000 1.116 419 F CA -2.169 55.855 58.000 0.041 0.000 0.957 419 F CB 0.881 39.980 39.000 0.166 0.000 1.250 419 F HN 0.407 nan 8.300 nan 0.000 0.444 420 Y N 3.452 123.942 120.300 0.317 0.000 2.301 420 Y HA 0.619 5.170 4.550 0.003 0.000 0.328 420 Y C 0.007 176.105 175.900 0.331 0.000 1.242 420 Y CA -0.709 57.520 58.100 0.215 0.000 1.323 420 Y CB 0.931 39.448 38.460 0.095 0.000 1.266 420 Y HN 0.686 nan 8.280 nan 0.000 0.527 421 F N -1.587 118.505 119.950 0.236 0.000 2.711 421 F HA 0.776 5.305 4.527 0.004 0.000 0.313 421 F C -1.329 174.534 175.800 0.104 0.000 1.141 421 F CA -1.302 56.803 58.000 0.174 0.000 0.941 421 F CB 1.485 40.552 39.000 0.111 0.000 1.349 421 F HN 0.153 nan 8.300 nan 0.000 0.464 422 E N 1.272 121.574 120.200 0.170 0.000 2.288 422 E HA 0.612 4.964 4.350 0.003 0.000 0.268 422 E C -1.769 174.951 176.600 0.200 0.000 0.885 422 E CA -0.726 55.719 56.400 0.075 0.000 0.767 422 E CB 2.678 32.411 29.700 0.054 0.000 1.220 422 E HN 0.659 nan 8.360 nan 0.000 0.427 423 L N 1.751 123.074 121.223 0.166 0.000 2.334 423 L HA 0.411 4.753 4.340 0.003 0.000 0.276 423 L C -0.378 176.589 176.870 0.163 0.000 1.014 423 L CA -0.271 54.690 54.840 0.200 0.000 0.815 423 L CB 1.630 43.840 42.059 0.252 0.000 1.268 423 L HN 0.415 nan 8.230 nan 0.000 0.428 424 Q N 2.773 122.657 119.800 0.140 0.000 2.310 424 Q HA 0.299 4.641 4.340 0.003 0.000 0.270 424 Q C -0.966 174.970 176.000 -0.108 0.000 1.025 424 Q CA -0.597 55.229 55.803 0.038 0.000 0.772 424 Q CB 1.601 30.342 28.738 0.004 0.000 1.253 424 Q HN 0.633 nan 8.270 nan 0.000 0.450 425 E N 4.670 124.696 120.200 -0.291 0.000 2.324 425 E HA 0.172 4.524 4.350 0.003 0.000 0.271 425 E C -0.716 175.646 176.600 -0.397 0.000 1.028 425 E CA -0.019 55.922 56.400 -0.764 0.000 0.890 425 E CB 0.585 29.903 29.700 -0.637 0.000 1.004 425 E HN 0.579 nan 8.360 nan 0.000 0.431 426 L N 3.098 124.091 121.223 -0.383 0.000 2.902 426 L HA 0.492 4.834 4.340 0.003 0.000 0.229 426 L C 0.590 177.371 176.870 -0.148 0.000 1.324 426 L CA -1.194 53.539 54.840 -0.179 0.000 1.230 426 L CB 0.220 42.219 42.059 -0.100 0.000 2.134 426 L HN 0.403 nan 8.230 nan 0.000 0.567 427 K N 0.476 120.832 120.400 -0.073 0.000 2.393 427 K HA 0.272 4.594 4.320 0.003 0.000 0.241 427 K C -0.683 175.912 176.600 -0.008 0.000 1.055 427 K CA -0.726 55.537 56.287 -0.040 0.000 0.951 427 K CB 0.579 33.066 32.500 -0.021 0.000 1.285 427 K HN 0.452 nan 8.250 nan 0.000 0.500 428 E N 1.394 121.601 120.200 0.013 0.000 2.392 428 E HA 0.169 4.521 4.350 0.003 0.000 0.264 428 E C -0.758 175.872 176.600 0.051 0.000 1.024 428 E CA 0.144 56.569 56.400 0.041 0.000 0.903 428 E CB 0.689 30.413 29.700 0.039 0.000 0.963 428 E HN 0.421 nan 8.360 nan 0.000 0.432 429 D N 0.615 121.063 120.400 0.080 0.000 2.643 429 D HA 0.243 4.885 4.640 0.003 0.000 0.283 429 D C -1.367 174.988 176.300 0.092 0.000 1.242 429 D CA -0.626 53.424 54.000 0.083 0.000 0.863 429 D CB 1.342 42.203 40.800 0.102 0.000 1.382 429 D HN 0.248 nan 8.370 nan 0.000 0.444 430 D N 0.361 120.796 120.400 0.058 0.000 2.382 430 D HA 0.224 4.866 4.640 0.003 0.000 0.245 430 D C -0.337 175.976 176.300 0.022 0.000 1.120 430 D CA 0.435 54.398 54.000 -0.061 0.000 0.890 430 D CB 0.466 41.201 40.800 -0.108 0.000 1.201 430 D HN 0.304 nan 8.370 nan 0.000 0.433 431 Y N -0.639 119.563 120.300 -0.164 0.000 2.549 431 Y HA 0.637 5.191 4.550 0.006 0.000 0.339 431 Y C -1.511 174.182 175.900 -0.345 0.000 1.053 431 Y CA -1.351 56.700 58.100 -0.081 0.000 1.105 431 Y CB 0.912 39.365 38.460 -0.011 0.000 1.258 431 Y HN 0.196 nan 8.280 nan 0.000 0.478 432 Y N 1.312 121.791 120.300 0.298 0.000 2.346 432 Y HA 0.700 5.249 4.550 -0.002 0.000 0.332 432 Y C 0.314 176.395 175.900 0.302 0.000 0.985 432 Y CA -1.038 57.188 58.100 0.211 0.000 1.112 432 Y CB 2.232 40.787 38.460 0.159 0.000 1.170 432 Y HN 1.054 nan 8.280 nan 0.000 0.447 433 G N 2.975 111.991 108.800 0.360 0.000 2.498 433 G HA2 0.778 4.740 3.960 0.003 0.000 0.312 433 G HA3 0.778 4.740 3.960 0.003 0.000 0.312 433 G C -1.229 173.803 174.900 0.219 0.000 1.230 433 G CA -1.015 44.258 45.100 0.289 0.000 0.968 433 G HN 0.683 nan 8.290 nan 0.000 0.481 434 I N -1.825 118.860 120.570 0.193 0.000 2.647 434 I HA 0.733 4.905 4.170 0.003 0.000 0.295 434 I C -0.737 175.430 176.117 0.083 0.000 1.078 434 I CA -0.810 60.554 61.300 0.107 0.000 1.048 434 I CB 2.631 40.651 38.000 0.033 0.000 1.239 434 I HN 0.288 nan 8.210 nan 0.000 0.421 435 T N 6.139 120.725 114.554 0.052 0.000 2.797 435 T HA 0.566 4.918 4.350 0.003 0.000 0.279 435 T C -0.245 174.489 174.700 0.056 0.000 0.991 435 T CA -0.539 61.596 62.100 0.059 0.000 0.979 435 T CB 1.519 70.414 68.868 0.045 0.000 0.943 435 T HN 0.269 nan 8.240 nan 0.000 0.444 436 L N 2.602 123.898 121.223 0.122 0.000 2.375 436 L HA 0.530 4.872 4.340 0.003 0.000 0.268 436 L C 1.237 178.160 176.870 0.088 0.000 1.058 436 L CA -0.537 54.350 54.840 0.077 0.000 0.803 436 L CB 1.297 43.400 42.059 0.074 0.000 1.212 436 L HN 0.876 nan 8.230 nan 0.000 0.451 437 S N -0.061 115.629 115.700 -0.016 0.000 2.576 437 S HA 0.047 4.519 4.470 0.003 0.000 0.272 437 S C 0.419 174.956 174.600 -0.106 0.000 1.352 437 S CA -0.326 57.858 58.200 -0.026 0.000 1.021 437 S CB 0.510 63.688 63.200 -0.037 0.000 0.887 437 S HN 0.540 nan 8.310 nan 0.000 0.542 438 D N 0.565 120.953 120.400 -0.021 0.000 2.336 438 D HA 0.115 4.757 4.640 0.003 0.000 0.229 438 D C 0.493 176.752 176.300 -0.068 0.000 1.061 438 D CA 0.231 54.211 54.000 -0.035 0.000 0.875 438 D CB -0.171 40.673 40.800 0.073 0.000 0.904 438 D HN 0.536 nan 8.370 nan 0.000 0.525 439 D N -0.384 119.971 120.400 -0.075 0.000 2.264 439 D HA -0.002 4.640 4.640 0.003 0.000 0.208 439 D C 0.354 176.619 176.300 -0.058 0.000 0.966 439 D CA 0.819 54.788 54.000 -0.051 0.000 0.864 439 D CB 0.430 41.206 40.800 -0.040 0.000 0.933 439 D HN 0.032 nan 8.370 nan 0.000 0.499 440 S N -0.746 114.890 115.700 -0.107 0.000 2.776 440 S HA 0.299 4.771 4.470 0.003 0.000 0.292 440 S C -1.107 173.405 174.600 -0.147 0.000 1.187 440 S CA -1.105 57.046 58.200 -0.083 0.000 0.834 440 S CB 1.643 64.811 63.200 -0.054 0.000 1.199 440 S HN 0.117 nan 8.310 nan 0.000 0.514 441 D N -0.440 119.925 120.400 -0.059 0.000 2.363 441 D HA 0.195 4.837 4.640 0.003 0.000 0.240 441 D C -0.078 176.183 176.300 -0.063 0.000 1.236 441 D CA 0.110 54.105 54.000 -0.009 0.000 0.927 441 D CB 0.091 40.945 40.800 0.091 0.000 1.150 441 D HN 0.606 nan 8.370 nan 0.000 0.458 442 H N -1.680 117.478 119.070 0.147 0.000 2.519 442 H HA 0.194 4.752 4.556 0.002 0.000 0.289 442 H C -0.277 175.240 175.328 0.315 0.000 1.040 442 H CA -0.225 55.935 56.048 0.187 0.000 1.165 442 H CB -0.066 29.768 29.762 0.121 0.000 1.462 442 H HN 0.283 nan 8.280 nan 0.000 0.555 443 Q N 1.213 121.208 119.800 0.325 0.000 2.278 443 Q HA 0.390 4.731 4.340 0.003 0.000 0.257 443 Q C -0.838 175.328 176.000 0.277 0.000 0.928 443 Q CA -0.710 55.242 55.803 0.248 0.000 0.932 443 Q CB 1.526 30.323 28.738 0.099 0.000 1.221 443 Q HN 0.349 nan 8.270 nan 0.000 0.434 444 F N -0.344 119.660 119.950 0.089 0.000 2.706 444 F HA 0.704 5.234 4.527 0.005 0.000 0.328 444 F C -1.730 174.092 175.800 0.036 0.000 1.123 444 F CA -1.540 56.495 58.000 0.058 0.000 0.978 444 F CB 1.008 40.047 39.000 0.065 0.000 1.404 444 F HN 0.218 nan 8.300 nan 0.000 0.497 445 L N 2.740 124.056 121.223 0.155 0.000 2.322 445 L HA 0.524 4.866 4.340 0.003 0.000 0.281 445 L C -0.299 176.581 176.870 0.016 0.000 1.014 445 L CA -0.875 53.967 54.840 0.004 0.000 0.815 445 L CB 1.683 43.773 42.059 0.052 0.000 1.247 445 L HN 0.594 nan 8.230 nan 0.000 0.421 446 L N 1.623 122.759 121.223 -0.146 0.000 2.475 446 L HA 0.234 4.576 4.340 0.003 0.000 0.250 446 L C 1.627 178.454 176.870 -0.072 0.000 1.224 446 L CA -0.055 54.693 54.840 -0.153 0.000 0.821 446 L CB 0.597 42.477 42.059 -0.298 0.000 1.141 446 L HN 0.814 nan 8.230 nan 0.000 0.494 447 A N 0.890 123.666 122.820 -0.075 0.000 2.070 447 A HA -0.155 4.167 4.320 0.003 0.000 0.220 447 A C 1.476 179.030 177.584 -0.051 0.000 1.159 447 A CA 1.584 53.593 52.037 -0.046 0.000 0.656 447 A CB -0.806 18.165 19.000 -0.049 0.000 0.800 447 A HN 0.903 nan 8.150 nan 0.000 0.453 448 N N -0.942 117.713 118.700 -0.075 0.000 2.370 448 N HA 0.034 4.776 4.740 0.003 0.000 0.198 448 N C 0.326 175.789 175.510 -0.079 0.000 1.156 448 N CA 0.675 53.668 53.050 -0.094 0.000 0.839 448 N CB -0.347 38.064 38.487 -0.127 0.000 0.989 448 N HN 0.603 nan 8.380 nan 0.000 0.468 449 Q N -2.333 117.452 119.800 -0.024 0.000 2.324 449 Q HA -0.138 4.204 4.340 0.003 0.000 0.200 449 Q C -0.878 175.172 176.000 0.084 0.000 0.645 449 Q CA 0.789 56.622 55.803 0.049 0.000 1.377 449 Q CB -2.067 26.749 28.738 0.131 0.000 1.486 449 Q HN 0.261 nan 8.270 nan 0.000 0.796 450 V N 1.645 121.571 119.914 0.019 0.000 2.655 450 V HA 0.078 4.199 4.120 0.003 0.000 0.300 450 V C 0.813 176.886 176.094 -0.034 0.000 1.044 450 V CA 0.065 62.411 62.300 0.077 0.000 1.095 450 V CB 1.388 33.260 31.823 0.082 0.000 0.952 450 V HN 0.087 nan 8.190 nan 0.000 0.485 451 V N 6.719 126.643 119.914 0.016 0.000 2.455 451 V HA 0.391 4.513 4.120 0.003 0.000 0.273 451 V C 0.158 176.139 176.094 -0.188 0.000 1.045 451 V CA 0.077 62.322 62.300 -0.091 0.000 0.976 451 V CB 1.118 32.914 31.823 -0.044 0.000 0.993 451 V HN 0.772 nan 8.190 nan 0.000 0.475 452 V N 2.704 122.412 119.914 -0.343 0.000 3.102 452 V HA 0.860 4.981 4.120 0.003 0.000 0.312 452 V C -0.665 175.277 176.094 -0.254 0.000 1.135 452 V CA -0.713 61.392 62.300 -0.325 0.000 1.022 452 V CB 1.962 33.543 31.823 -0.403 0.000 1.056 452 V HN 1.086 nan 8.190 nan 0.000 0.436 453 H N 0.000 118.966 119.070 -0.173 0.000 2.539 453 H HA 0.000 4.558 4.556 0.003 0.000 0.296 453 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 453 H CB 0.000 29.777 29.762 0.025 0.000 1.292 453 H HN 0.000 nan 8.280 nan 0.000 0.496