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 2h6d_1_A DATA FIRST_RESID 10 DATA SEQUENCE RVKIGHYVLG DTLGVGTFGK VKIGEHQLTG HKVAVKILNR QKIRSLDVVG DATA SEQUENCE KIKREIQNLK LFRHPHIIKL YQVISTPTDF FMVMEYVSGG ELFDYICKHG DATA SEQUENCE RVEEMEARRL FQQILSAVDY CHRHMVVHRD LKPENVLLDA HMNAKIADFG DATA SEQUENCE LSNMMSDXXX XXXXXXXXXX AAPEVISGRL YAGPEVDIWS CGVILYALLC DATA SEQUENCE GTLPFDDEHV PTLFKKIRGG VFYIPEYLNR SVATLLMHML QVDPLKRATI DATA SEQUENCE KDIREHEWFK QDLPSYLFP 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.299 176.300 -0.002 0.000 0.893 10 R CA 0.000 56.102 56.100 0.004 0.000 0.921 10 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 11 V N 4.339 124.254 119.914 0.002 0.000 2.459 11 V HA 0.547 2.100 4.120 -4.278 0.000 0.295 11 V C -0.346 175.733 176.094 -0.025 0.000 1.029 11 V CA -0.703 61.590 62.300 -0.012 0.000 0.874 11 V CB 1.868 33.701 31.823 0.016 0.000 0.985 11 V HN 0.632 nan 8.190 nan 0.000 0.438 12 K N 4.747 125.113 120.400 -0.058 0.000 2.378 12 K HA 0.685 2.438 4.320 -4.278 0.000 0.252 12 K C -1.321 175.223 176.600 -0.094 0.000 0.931 12 K CA -0.594 55.658 56.287 -0.057 0.000 0.794 12 K CB 2.684 35.142 32.500 -0.070 0.000 1.181 12 K HN 0.533 nan 8.250 nan 0.000 0.425 13 I N 3.027 123.571 120.570 -0.042 0.000 2.359 13 I HA 0.223 1.827 4.170 -4.278 0.000 0.284 13 I C 0.957 177.091 176.117 0.028 0.000 1.018 13 I CA -0.036 61.239 61.300 -0.042 0.000 1.173 13 I CB 0.944 38.925 38.000 -0.032 0.000 1.326 13 I HN 0.976 nan 8.210 nan 0.000 0.462 14 G N 5.352 114.105 108.800 -0.079 0.000 2.629 14 G HA2 -0.324 1.069 3.960 -4.278 0.000 0.313 14 G HA3 -0.324 1.069 3.960 -4.278 0.000 0.313 14 G C 0.800 175.500 174.900 -0.332 0.000 1.217 14 G CA 0.180 45.169 45.100 -0.185 0.000 0.994 14 G HN 0.669 nan 8.290 nan 0.000 0.549 15 H N 0.240 119.116 119.070 -0.324 0.000 2.547 15 H HA 0.169 2.159 4.556 -4.278 0.000 0.266 15 H C 0.411 175.379 175.328 -0.601 0.000 0.988 15 H CA 0.612 56.295 56.048 -0.608 0.000 1.147 15 H CB 0.056 29.063 29.762 -1.258 0.000 1.365 15 H HN 0.390 nan 8.280 nan 0.000 0.589 16 Y N 1.007 121.245 120.300 -0.102 0.000 2.393 16 Y HA 0.157 2.141 4.550 -4.277 0.000 0.338 16 Y C 0.412 176.277 175.900 -0.059 0.000 1.029 16 Y CA -0.460 57.609 58.100 -0.051 0.000 1.239 16 Y CB 0.914 39.374 38.460 -0.001 0.000 1.170 16 Y HN -0.234 nan 8.280 nan 0.000 0.515 17 V N 5.925 125.882 119.914 0.072 0.000 2.406 17 V HA 0.160 1.713 4.120 -4.278 0.000 0.272 17 V C 0.195 176.320 176.094 0.052 0.000 1.043 17 V CA -0.911 61.410 62.300 0.035 0.000 0.915 17 V CB 0.680 32.506 31.823 0.005 0.000 0.988 17 V HN 0.590 nan 8.190 nan 0.000 0.466 18 L N 4.931 126.177 121.223 0.039 0.000 2.410 18 L HA 0.497 2.270 4.340 -4.278 0.000 0.273 18 L C 1.097 177.978 176.870 0.018 0.000 1.152 18 L CA 0.433 55.291 54.840 0.031 0.000 0.855 18 L CB 0.327 42.412 42.059 0.044 0.000 1.129 18 L HN 0.826 nan 8.230 nan 0.000 0.463 19 G N 2.079 110.883 108.800 0.006 0.000 3.387 19 G HA2 0.181 1.574 3.960 -4.278 0.000 0.194 19 G HA3 0.181 1.574 3.960 -4.278 0.000 0.194 19 G C -0.631 174.272 174.900 0.004 0.000 1.417 19 G CA -0.317 44.784 45.100 0.002 0.000 0.777 19 G HN 0.479 nan 8.290 nan 0.000 0.721 20 D N 1.185 121.586 120.400 0.002 0.000 2.382 20 D HA 0.374 2.447 4.640 -4.278 0.000 0.240 20 D C 0.107 176.412 176.300 0.008 0.000 1.146 20 D CA 0.494 54.500 54.000 0.010 0.000 0.897 20 D CB 0.835 41.647 40.800 0.019 0.000 1.197 20 D HN 0.044 nan 8.370 nan 0.000 0.432 21 T N 2.028 116.590 114.554 0.013 0.000 2.761 21 T HA 0.099 1.882 4.350 -4.278 0.000 0.296 21 T C 1.355 176.065 174.700 0.015 0.000 0.934 21 T CA -0.403 61.702 62.100 0.008 0.000 1.091 21 T CB 0.639 69.515 68.868 0.012 0.000 0.896 21 T HN 0.232 nan 8.240 nan 0.000 0.515 22 L N 2.501 123.726 121.223 0.003 0.000 2.249 22 L HA 0.338 2.112 4.340 -4.278 0.000 0.207 22 L C 0.995 177.885 176.870 0.033 0.000 1.090 22 L CA 0.586 55.440 54.840 0.023 0.000 0.802 22 L CB 0.058 42.107 42.059 -0.017 0.000 0.947 22 L HN 0.799 nan 8.230 nan 0.000 0.453 23 G N -1.110 107.699 108.800 0.016 0.000 2.632 23 G HA2 0.490 1.883 3.960 -4.278 0.000 0.292 23 G HA3 0.490 1.883 3.960 -4.278 0.000 0.292 23 G C -2.051 172.864 174.900 0.024 0.000 1.465 23 G CA -0.335 44.788 45.100 0.038 0.000 0.824 23 G HN -0.219 nan 8.290 nan 0.000 0.509 24 V N -0.228 119.702 119.914 0.026 0.000 2.932 24 V HA 0.950 2.503 4.120 -4.278 0.000 0.307 24 V C 0.530 176.626 176.094 0.003 0.000 1.147 24 V CA 0.161 62.471 62.300 0.016 0.000 0.951 24 V CB 1.811 33.643 31.823 0.014 0.000 1.031 24 V HN 1.477 nan 8.190 nan 0.000 0.426 25 G N 0.972 109.766 108.800 -0.010 0.000 2.949 25 G HA2 0.514 1.907 3.960 -4.278 0.000 0.285 25 G HA3 0.514 1.907 3.960 -4.278 0.000 0.285 25 G C 0.586 175.451 174.900 -0.059 0.000 1.395 25 G CA 0.393 45.453 45.100 -0.068 0.000 0.901 25 G HN 0.575 nan 8.290 nan 0.000 0.519 26 T N 0.261 114.725 114.554 -0.150 0.000 2.881 26 T HA -0.064 1.719 4.350 -4.278 0.000 0.270 26 T C 1.609 176.428 174.700 0.198 0.000 1.068 26 T CA 1.390 63.466 62.100 -0.039 0.000 1.131 26 T CB -0.283 68.522 68.868 -0.105 0.000 0.871 26 T HN 0.370 nan 8.240 nan 0.000 0.479 27 F N 0.711 120.665 119.950 0.006 0.000 2.714 27 F HA 0.423 2.385 4.527 -4.276 0.000 0.294 27 F C 1.730 177.530 175.800 0.000 0.000 1.120 27 F CA -0.413 57.590 58.000 0.004 0.000 1.398 27 F CB 0.530 39.532 39.000 0.002 0.000 1.120 27 F HN 0.343 nan 8.300 nan 0.000 0.589 28 G N 0.352 109.250 108.800 0.163 0.000 2.392 28 G HA2 0.366 1.759 3.960 -4.278 0.000 0.260 28 G HA3 0.366 1.759 3.960 -4.278 0.000 0.260 28 G C -1.833 173.094 174.900 0.045 0.000 1.226 28 G CA -0.908 44.241 45.100 0.081 0.000 0.913 28 G HN -0.066 nan 8.290 nan 0.000 0.483 29 K N -1.148 119.264 120.400 0.020 0.000 2.482 29 K HA 0.725 2.478 4.320 -4.278 0.000 0.257 29 K C -1.394 175.198 176.600 -0.013 0.000 0.969 29 K CA -0.769 55.522 56.287 0.007 0.000 0.842 29 K CB 3.129 35.632 32.500 0.004 0.000 1.359 29 K HN 0.349 nan 8.250 nan 0.000 0.441 30 V N 2.197 122.086 119.914 -0.040 0.000 2.444 30 V HA 0.394 1.948 4.120 -4.278 0.000 0.294 30 V C -0.839 175.195 176.094 -0.101 0.000 1.022 30 V CA -0.831 61.396 62.300 -0.121 0.000 0.850 30 V CB 1.513 33.180 31.823 -0.261 0.000 0.992 30 V HN 0.610 nan 8.190 nan 0.000 0.426 31 K N 4.078 124.428 120.400 -0.083 0.000 2.259 31 K HA 0.598 2.352 4.320 -4.278 0.000 0.252 31 K C -0.680 175.878 176.600 -0.068 0.000 0.936 31 K CA -0.816 55.444 56.287 -0.045 0.000 0.810 31 K CB 3.117 35.619 32.500 0.003 0.000 1.143 31 K HN 0.635 nan 8.250 nan 0.000 0.427 32 I N 1.423 121.959 120.570 -0.056 0.000 2.496 32 I HA 0.184 1.787 4.170 -4.278 0.000 0.285 32 I C -0.051 176.016 176.117 -0.083 0.000 1.080 32 I CA 0.261 61.500 61.300 -0.100 0.000 1.404 32 I CB 0.613 38.530 38.000 -0.139 0.000 1.403 32 I HN 0.694 nan 8.210 nan 0.000 0.539 33 G N 6.060 114.802 108.800 -0.098 0.000 2.379 33 G HA2 0.366 1.759 3.960 -4.278 0.000 0.327 33 G HA3 0.366 1.759 3.960 -4.278 0.000 0.327 33 G C -1.268 173.687 174.900 0.092 0.000 1.145 33 G CA -0.458 44.648 45.100 0.010 0.000 0.905 33 G HN 0.725 nan 8.290 nan 0.000 0.466 34 E N 0.754 121.059 120.200 0.175 0.000 2.199 34 E HA 0.152 1.935 4.350 -4.278 0.000 0.265 34 E C -0.811 175.887 176.600 0.163 0.000 0.882 34 E CA -0.809 55.691 56.400 0.168 0.000 0.759 34 E CB 1.100 30.814 29.700 0.024 0.000 1.148 34 E HN 0.586 nan 8.360 nan 0.000 0.412 35 H N 3.753 122.816 119.070 -0.012 0.000 3.091 35 H HA -0.052 1.938 4.556 -4.278 0.000 0.289 35 H C 0.782 176.020 175.328 -0.150 0.000 0.995 35 H CA 0.949 56.801 56.048 -0.327 0.000 1.461 35 H CB 1.196 30.751 29.762 -0.345 0.000 1.510 35 H HN 0.756 nan 8.280 nan 0.000 0.546 36 Q N 3.598 123.290 119.800 -0.181 0.000 2.234 36 Q HA -0.130 1.644 4.340 -4.278 0.000 0.206 36 Q C 0.909 176.920 176.000 0.019 0.000 0.980 36 Q CA 1.244 57.014 55.803 -0.054 0.000 0.869 36 Q CB 0.311 29.009 28.738 -0.067 0.000 0.912 36 Q HN 0.555 nan 8.270 nan 0.000 0.436 37 L N -0.789 120.507 121.223 0.123 0.000 2.221 37 L HA 0.015 1.788 4.340 -4.278 0.000 0.202 37 L C 2.353 179.236 176.870 0.020 0.000 1.074 37 L CA 1.915 56.788 54.840 0.055 0.000 0.795 37 L CB -0.687 41.358 42.059 -0.024 0.000 0.960 37 L HN 0.420 nan 8.230 nan 0.000 0.458 38 T N -5.265 109.298 114.554 0.014 0.000 2.990 38 T HA 0.320 2.103 4.350 -4.278 0.000 0.250 38 T C 1.466 176.152 174.700 -0.023 0.000 1.041 38 T CA 0.520 62.543 62.100 -0.129 0.000 1.010 38 T CB 0.461 69.103 68.868 -0.377 0.000 1.003 38 T HN 0.323 nan 8.240 nan 0.000 0.499 39 G N 1.412 110.242 108.800 0.051 0.000 2.162 39 G HA2 -0.301 1.092 3.960 -4.278 0.000 0.260 39 G HA3 -0.301 1.092 3.960 -4.278 0.000 0.260 39 G C -0.036 174.922 174.900 0.096 0.000 0.976 39 G CA 0.402 45.538 45.100 0.060 0.000 0.655 39 G HN 1.020 nan 8.290 nan 0.000 0.533 40 H N 1.183 120.278 119.070 0.042 0.000 2.928 40 H HA 0.560 2.549 4.556 -4.278 0.000 0.338 40 H C 0.619 176.092 175.328 0.241 0.000 1.047 40 H CA 0.666 56.781 56.048 0.111 0.000 1.435 40 H CB 0.465 30.273 29.762 0.077 0.000 1.428 40 H HN 0.335 nan 8.280 nan 0.000 0.590 41 K N 4.076 124.222 120.400 -0.423 0.000 2.203 41 K HA 0.496 2.249 4.320 -4.278 0.000 0.251 41 K C -1.014 175.338 176.600 -0.412 0.000 0.944 41 K CA -1.054 55.009 56.287 -0.375 0.000 0.829 41 K CB 2.191 34.289 32.500 -0.669 0.000 1.125 41 K HN 0.468 nan 8.250 nan 0.000 0.430 42 V N -2.043 117.703 119.914 -0.281 0.000 3.141 42 V HA 0.895 2.449 4.120 -4.278 0.000 0.312 42 V C -1.120 174.931 176.094 -0.071 0.000 1.157 42 V CA -1.179 61.042 62.300 -0.131 0.000 1.041 42 V CB 1.773 33.407 31.823 -0.316 0.000 1.071 42 V HN 0.797 nan 8.190 nan 0.000 0.441 43 A N 1.334 124.153 122.820 -0.003 0.000 2.304 43 A HA 0.813 2.566 4.320 -4.278 0.000 0.314 43 A C -0.719 176.766 177.584 -0.164 0.000 1.187 43 A CA -0.605 51.342 52.037 -0.149 0.000 0.810 43 A CB 1.272 20.032 19.000 -0.400 0.000 1.183 43 A HN 1.308 nan 8.150 nan 0.000 0.487 44 V N 3.561 123.394 119.914 -0.135 0.000 2.328 44 V HA 0.279 1.832 4.120 -4.278 0.000 0.278 44 V C 0.350 176.423 176.094 -0.036 0.000 1.021 44 V CA -0.583 61.701 62.300 -0.027 0.000 0.838 44 V CB 1.121 32.978 31.823 0.057 0.000 0.999 44 V HN 0.879 nan 8.190 nan 0.000 0.447 45 K N 5.907 126.299 120.400 -0.013 0.000 2.285 45 K HA 0.501 2.254 4.320 -4.278 0.000 0.286 45 K C -0.793 175.808 176.600 0.002 0.000 1.072 45 K CA -0.366 55.919 56.287 -0.002 0.000 0.913 45 K CB 0.515 33.047 32.500 0.054 0.000 1.067 45 K HN 0.640 nan 8.250 nan 0.000 0.479 46 I N 6.565 127.108 120.570 -0.046 0.000 2.330 46 I HA 0.215 1.818 4.170 -4.278 0.000 0.289 46 I C -0.502 175.536 176.117 -0.132 0.000 1.001 46 I CA -0.766 60.418 61.300 -0.193 0.000 1.193 46 I CB 1.121 38.997 38.000 -0.207 0.000 1.345 46 I HN 0.417 nan 8.210 nan 0.000 0.461 47 L N 6.652 127.792 121.223 -0.138 0.000 2.294 47 L HA 0.371 2.144 4.340 -4.278 0.000 0.283 47 L C 0.207 177.039 176.870 -0.064 0.000 1.015 47 L CA -0.388 54.447 54.840 -0.009 0.000 0.831 47 L CB 0.964 43.100 42.059 0.129 0.000 1.217 47 L HN 0.612 nan 8.230 nan 0.000 0.420 48 N N 3.305 121.969 118.700 -0.061 0.000 2.442 48 N HA 0.119 2.293 4.740 -4.278 0.000 0.265 48 N C 0.878 176.354 175.510 -0.057 0.000 1.138 48 N CA -0.185 52.814 53.050 -0.085 0.000 0.956 48 N CB 1.151 39.605 38.487 -0.055 0.000 1.067 48 N HN 0.624 nan 8.380 nan 0.000 0.474 49 R N 1.671 122.108 120.500 -0.105 0.000 2.081 49 R HA -0.157 1.616 4.340 -4.278 0.000 0.235 49 R C 1.854 178.127 176.300 -0.044 0.000 1.131 49 R CA 1.487 57.537 56.100 -0.082 0.000 0.960 49 R CB -0.027 30.178 30.300 -0.159 0.000 0.856 49 R HN 0.689 nan 8.270 nan 0.000 0.436 50 Q N 1.061 120.833 119.800 -0.046 0.000 2.135 50 Q HA -0.154 1.620 4.340 -4.278 0.000 0.204 50 Q C 1.684 177.674 176.000 -0.016 0.000 0.981 50 Q CA 1.313 57.098 55.803 -0.029 0.000 0.856 50 Q CB -0.326 28.396 28.738 -0.026 0.000 0.902 50 Q HN 0.279 nan 8.270 nan 0.000 0.425 51 K N 0.873 121.267 120.400 -0.010 0.000 2.025 51 K HA -0.035 1.718 4.320 -4.278 0.000 0.207 51 K C 2.375 178.973 176.600 -0.004 0.000 1.049 51 K CA 1.328 57.620 56.287 0.009 0.000 0.933 51 K CB -0.205 32.313 32.500 0.030 0.000 0.714 51 K HN 0.436 nan 8.250 nan 0.000 0.438 52 I N -1.544 119.008 120.570 -0.030 0.000 2.394 52 I HA -0.216 1.387 4.170 -4.278 0.000 0.251 52 I C 2.128 178.188 176.117 -0.095 0.000 1.136 52 I CA 1.040 62.272 61.300 -0.112 0.000 1.425 52 I CB -0.340 37.578 38.000 -0.137 0.000 1.079 52 I HN -0.024 nan 8.210 nan 0.000 0.425 53 R N 1.080 121.552 120.500 -0.046 0.000 2.073 53 R HA -0.124 1.649 4.340 -4.278 0.000 0.234 53 R C 2.661 178.943 176.300 -0.030 0.000 1.134 53 R CA 1.744 57.824 56.100 -0.035 0.000 0.952 53 R CB -0.614 29.673 30.300 -0.021 0.000 0.850 53 R HN 0.406 nan 8.270 nan 0.000 0.433 54 S N 0.804 116.493 115.700 -0.018 0.000 2.419 54 S HA -0.041 1.862 4.470 -4.278 0.000 0.235 54 S C 1.732 176.332 174.600 -0.000 0.000 1.019 54 S CA 0.942 59.139 58.200 -0.005 0.000 0.982 54 S CB -0.025 63.178 63.200 0.005 0.000 0.789 54 S HN 0.202 nan 8.310 nan 0.000 0.490 55 L N 0.739 121.956 121.223 -0.009 0.000 2.591 55 L HA 0.184 1.957 4.340 -4.278 0.000 0.228 55 L C 0.404 177.252 176.870 -0.038 0.000 1.133 55 L CA 0.109 54.950 54.840 0.001 0.000 0.880 55 L CB -0.254 41.828 42.059 0.039 0.000 1.033 55 L HN 0.123 nan 8.230 nan 0.000 0.450 56 D N 0.074 120.440 120.400 -0.056 0.000 2.723 56 D HA -0.139 1.934 4.640 -4.278 0.000 0.236 56 D C 0.789 177.030 176.300 -0.098 0.000 1.138 56 D CA 1.054 55.019 54.000 -0.060 0.000 0.676 56 D CB -0.683 40.099 40.800 -0.031 0.000 1.069 56 D HN 0.276 nan 8.370 nan 0.000 0.430 57 V N -4.077 115.728 119.914 -0.182 0.000 3.380 57 V HA 0.198 1.751 4.120 -4.278 0.000 0.307 57 V C 1.905 177.855 176.094 -0.240 0.000 1.434 57 V CA -0.019 62.120 62.300 -0.268 0.000 1.075 57 V CB 0.669 32.133 31.823 -0.599 0.000 0.954 57 V HN 0.064 nan 8.190 nan 0.000 0.444 58 V N 2.285 122.107 119.914 -0.153 0.000 2.295 58 V HA -0.107 1.446 4.120 -4.278 0.000 0.246 58 V C 2.855 178.887 176.094 -0.104 0.000 1.049 58 V CA 2.792 65.030 62.300 -0.103 0.000 1.024 58 V CB -1.286 30.523 31.823 -0.023 0.000 0.648 58 V HN 0.616 nan 8.190 nan 0.000 0.447 59 G N -0.133 108.619 108.800 -0.081 0.000 2.459 59 G HA2 -0.345 1.048 3.960 -4.278 0.000 0.217 59 G HA3 -0.345 1.048 3.960 -4.278 0.000 0.217 59 G C 1.623 176.473 174.900 -0.084 0.000 1.183 59 G CA 1.215 46.274 45.100 -0.068 0.000 0.776 59 G HN 0.513 nan 8.290 nan 0.000 0.552 60 K N 0.207 120.554 120.400 -0.088 0.000 2.044 60 K HA -0.080 1.673 4.320 -4.278 0.000 0.210 60 K C 2.498 179.036 176.600 -0.102 0.000 1.049 60 K CA 1.426 57.666 56.287 -0.080 0.000 0.927 60 K CB -0.325 32.136 32.500 -0.065 0.000 0.713 60 K HN 0.384 nan 8.250 nan 0.000 0.443 61 I N 1.051 121.531 120.570 -0.150 0.000 2.226 61 I HA -0.283 1.320 4.170 -4.278 0.000 0.245 61 I C 2.361 178.357 176.117 -0.200 0.000 1.100 61 I CA 1.434 62.631 61.300 -0.172 0.000 1.374 61 I CB -0.197 37.666 38.000 -0.228 0.000 1.057 61 I HN 0.240 nan 8.210 nan 0.000 0.413 62 K N 0.437 120.710 120.400 -0.213 0.000 2.057 62 K HA -0.153 1.600 4.320 -4.278 0.000 0.207 62 K C 2.254 178.764 176.600 -0.149 0.000 1.049 62 K CA 1.277 57.428 56.287 -0.226 0.000 0.931 62 K CB -0.145 32.254 32.500 -0.169 0.000 0.714 62 K HN 0.264 nan 8.250 nan 0.000 0.440 63 R N 0.916 121.352 120.500 -0.107 0.000 2.115 63 R HA -0.102 1.671 4.340 -4.278 0.000 0.230 63 R C 2.063 178.313 176.300 -0.084 0.000 1.111 63 R CA 1.169 57.224 56.100 -0.075 0.000 0.976 63 R CB -0.035 30.234 30.300 -0.052 0.000 0.870 63 R HN 0.326 nan 8.270 nan 0.000 0.445 64 E N 0.639 120.777 120.200 -0.103 0.000 2.077 64 E HA -0.179 1.604 4.350 -4.278 0.000 0.193 64 E C 1.997 178.511 176.600 -0.143 0.000 0.989 64 E CA 1.114 57.442 56.400 -0.120 0.000 0.800 64 E CB -0.129 29.508 29.700 -0.104 0.000 0.746 64 E HN 0.317 nan 8.360 nan 0.000 0.452 65 I N 1.331 121.813 120.570 -0.147 0.000 2.208 65 I HA -0.310 1.293 4.170 -4.278 0.000 0.245 65 I C 2.555 178.611 176.117 -0.102 0.000 1.097 65 I CA 1.037 62.253 61.300 -0.140 0.000 1.363 65 I CB -0.273 37.611 38.000 -0.193 0.000 1.051 65 I HN 0.109 nan 8.210 nan 0.000 0.413 66 Q N 0.225 119.974 119.800 -0.086 0.000 2.079 66 Q HA -0.180 1.593 4.340 -4.278 0.000 0.200 66 Q C 2.016 178.005 176.000 -0.019 0.000 0.974 66 Q CA 1.306 57.085 55.803 -0.041 0.000 0.840 66 Q CB -0.696 28.025 28.738 -0.029 0.000 0.898 66 Q HN 0.461 nan 8.270 nan 0.000 0.430 67 N N 0.768 119.442 118.700 -0.044 0.000 2.166 67 N HA -0.127 2.046 4.740 -4.278 0.000 0.186 67 N C 1.643 177.104 175.510 -0.081 0.000 1.019 67 N CA 0.568 53.605 53.050 -0.022 0.000 0.856 67 N CB -0.168 38.278 38.487 -0.068 0.000 0.993 67 N HN 0.124 nan 8.380 nan 0.000 0.426 68 L N 1.462 122.564 121.223 -0.200 0.000 2.156 68 L HA 0.007 1.781 4.340 -4.278 0.000 0.208 68 L C 1.903 178.759 176.870 -0.023 0.000 1.095 68 L CA 1.377 56.071 54.840 -0.244 0.000 0.770 68 L CB -0.353 41.554 42.059 -0.253 0.000 0.914 68 L HN 0.046 nan 8.230 nan 0.000 0.439 69 K N -0.586 119.817 120.400 0.005 0.000 2.173 69 K HA -0.180 1.573 4.320 -4.278 0.000 0.207 69 K C 1.655 178.324 176.600 0.115 0.000 1.046 69 K CA 1.674 57.993 56.287 0.055 0.000 0.929 69 K CB -0.355 32.171 32.500 0.043 0.000 0.720 69 K HN 0.376 nan 8.250 nan 0.000 0.453 70 L N -0.333 120.997 121.223 0.178 0.000 2.592 70 L HA 0.143 1.916 4.340 -4.278 0.000 0.227 70 L C 0.223 177.296 176.870 0.338 0.000 1.127 70 L CA -0.392 54.583 54.840 0.226 0.000 0.884 70 L CB -0.055 42.134 42.059 0.215 0.000 1.065 70 L HN -0.085 nan 8.230 nan 0.000 0.457 71 F N 1.229 121.223 119.950 0.074 0.000 2.438 71 F HA 0.396 2.355 4.527 -4.280 0.000 0.356 71 F C 0.788 176.576 175.800 -0.020 0.000 1.099 71 F CA -0.570 57.490 58.000 0.099 0.000 1.185 71 F CB 0.754 39.802 39.000 0.080 0.000 1.115 71 F HN -0.120 nan 8.300 nan 0.000 0.526 72 R N 3.178 123.626 120.500 -0.086 0.000 2.639 72 R HA 0.202 1.976 4.340 -4.278 0.000 0.273 72 R C -1.647 174.393 176.300 -0.433 0.000 1.732 72 R CA -0.193 55.810 56.100 -0.162 0.000 1.586 72 R CB -0.123 30.131 30.300 -0.077 0.000 1.263 72 R HN 0.664 nan 8.270 nan 0.000 0.615 73 H N 3.310 122.032 119.070 -0.580 0.000 2.600 73 H HA 0.353 2.342 4.556 -4.278 0.000 0.357 73 H C -2.055 173.060 175.328 -0.354 0.000 1.106 73 H CA -2.285 53.385 56.048 -0.631 0.000 1.193 73 H CB 2.575 31.773 29.762 -0.941 0.000 1.594 73 H HN 0.247 nan 8.280 nan 0.000 0.526 74 P HA -0.039 nan 4.420 nan 0.000 0.230 74 P C 0.407 177.395 177.300 -0.520 0.000 1.158 74 P CA 1.010 63.803 63.100 -0.512 0.000 0.769 74 P CB 0.406 31.719 31.700 -0.645 0.000 0.807 75 H N -1.206 117.967 119.070 0.172 0.000 2.581 75 H HA 0.386 2.377 4.556 -4.275 0.000 0.275 75 H C 0.569 175.942 175.328 0.075 0.000 1.126 75 H CA -0.278 55.857 56.048 0.144 0.000 1.097 75 H CB 0.805 30.660 29.762 0.156 0.000 1.626 75 H HN 0.192 nan 8.280 nan 0.000 0.565 76 I N 1.264 121.907 120.570 0.123 0.000 2.509 76 I HA 0.145 1.748 4.170 -4.278 0.000 0.293 76 I C 0.068 176.178 176.117 -0.012 0.000 1.020 76 I CA -1.258 60.064 61.300 0.037 0.000 1.088 76 I CB 2.629 40.680 38.000 0.084 0.000 1.267 76 I HN -0.140 nan 8.210 nan 0.000 0.430 77 I N 6.195 126.718 120.570 -0.080 0.000 2.826 77 I HA -0.102 1.501 4.170 -4.278 0.000 0.295 77 I C 0.300 176.354 176.117 -0.104 0.000 1.213 77 I CA 0.730 61.959 61.300 -0.119 0.000 1.436 77 I CB 0.035 37.883 38.000 -0.253 0.000 1.348 77 I HN 0.466 nan 8.210 nan 0.000 0.570 78 K N 6.898 127.207 120.400 -0.152 0.000 2.174 78 K HA 0.390 2.143 4.320 -4.278 0.000 0.275 78 K C -0.927 175.429 176.600 -0.405 0.000 1.015 78 K CA -0.801 55.342 56.287 -0.240 0.000 0.933 78 K CB 1.098 33.447 32.500 -0.252 0.000 1.025 78 K HN 0.434 nan 8.250 nan 0.000 0.463 79 L N 3.498 124.559 121.223 -0.270 0.000 2.265 79 L HA 0.206 1.979 4.340 -4.278 0.000 0.289 79 L C -0.362 176.416 176.870 -0.153 0.000 1.033 79 L CA 0.125 54.834 54.840 -0.217 0.000 0.814 79 L CB 0.469 42.481 42.059 -0.078 0.000 1.203 79 L HN 0.599 nan 8.230 nan 0.000 0.423 80 Y N 2.608 122.950 120.300 0.070 0.000 2.301 80 Y HA 0.189 2.173 4.550 -4.277 0.000 0.295 80 Y C 0.734 176.673 175.900 0.065 0.000 1.119 80 Y CA 0.453 58.594 58.100 0.068 0.000 1.162 80 Y CB -0.098 38.406 38.460 0.073 0.000 1.046 80 Y HN 0.683 nan 8.280 nan 0.000 0.538 81 Q N -1.085 118.846 119.800 0.218 0.000 2.522 81 Q HA 0.559 2.332 4.340 -4.278 0.000 0.285 81 Q C -2.106 173.975 176.000 0.135 0.000 0.982 81 Q CA -1.051 54.846 55.803 0.156 0.000 0.805 81 Q CB 2.337 31.166 28.738 0.152 0.000 1.457 81 Q HN -0.090 nan 8.270 nan 0.000 0.394 82 V N 2.607 122.597 119.914 0.127 0.000 2.444 82 V HA 0.618 2.172 4.120 -4.278 0.000 0.294 82 V C -1.317 174.889 176.094 0.188 0.000 1.022 82 V CA -0.630 61.761 62.300 0.151 0.000 0.850 82 V CB 1.288 33.171 31.823 0.100 0.000 0.992 82 V HN 0.800 nan 8.190 nan 0.000 0.426 83 I N 6.011 126.733 120.570 0.252 0.000 2.336 83 I HA 0.449 2.053 4.170 -4.278 0.000 0.292 83 I C 0.232 176.558 176.117 0.349 0.000 0.991 83 I CA -0.066 61.384 61.300 0.250 0.000 1.227 83 I CB 1.889 40.000 38.000 0.186 0.000 1.366 83 I HN 0.672 nan 8.210 nan 0.000 0.466 84 S N 4.887 120.738 115.700 0.252 0.000 2.437 84 S HA 0.624 2.527 4.470 -4.278 0.000 0.305 84 S C -0.197 174.438 174.600 0.058 0.000 1.109 84 S CA -0.490 57.811 58.200 0.168 0.000 1.099 84 S CB 0.815 64.143 63.200 0.213 0.000 1.004 84 S HN 0.737 nan 8.310 nan 0.000 0.475 85 T N 2.430 116.972 114.554 -0.020 0.000 2.927 85 T HA 0.614 2.397 4.350 -4.278 0.000 0.286 85 T C -2.290 172.338 174.700 -0.119 0.000 1.040 85 T CA -1.907 60.185 62.100 -0.014 0.000 1.010 85 T CB 0.972 69.894 68.868 0.089 0.000 1.177 85 T HN 0.296 nan 8.240 nan 0.000 0.546 86 P HA 0.017 nan 4.420 nan 0.000 0.228 86 P C 1.239 178.464 177.300 -0.125 0.000 1.151 86 P CA 1.063 64.107 63.100 -0.094 0.000 0.770 86 P CB -0.074 31.596 31.700 -0.049 0.000 0.786 87 T N -6.520 107.961 114.554 -0.122 0.000 2.964 87 T HA 0.195 1.978 4.350 -4.278 0.000 0.249 87 T C 0.106 174.685 174.700 -0.202 0.000 1.000 87 T CA -0.138 61.888 62.100 -0.124 0.000 0.992 87 T CB 0.018 68.852 68.868 -0.057 0.000 1.087 87 T HN -0.053 nan 8.240 nan 0.000 0.489 88 D N -0.177 120.064 120.400 -0.265 0.000 2.661 88 D HA 0.577 2.650 4.640 -4.278 0.000 0.228 88 D C -1.701 174.288 176.300 -0.519 0.000 1.183 88 D CA -0.589 53.168 54.000 -0.405 0.000 0.844 88 D CB 1.501 41.984 40.800 -0.527 0.000 1.555 88 D HN 0.082 nan 8.370 nan 0.000 0.453 89 F N 0.959 120.763 119.950 -0.244 0.000 2.421 89 F HA 0.528 2.489 4.527 -4.278 0.000 0.337 89 F C -0.338 175.251 175.800 -0.351 0.000 1.105 89 F CA -0.615 57.292 58.000 -0.154 0.000 1.049 89 F CB 0.722 39.673 39.000 -0.081 0.000 1.139 89 F HN 0.171 nan 8.300 nan 0.000 0.479 90 F N 3.556 123.625 119.950 0.199 0.000 2.403 90 F HA 0.490 2.450 4.527 -4.278 0.000 0.355 90 F C -0.177 175.687 175.800 0.108 0.000 1.119 90 F CA -0.683 57.386 58.000 0.115 0.000 1.007 90 F CB 1.216 40.257 39.000 0.069 0.000 1.194 90 F HN 0.225 nan 8.300 nan 0.000 0.443 91 M N 4.367 124.090 119.600 0.204 0.000 2.061 91 M HA 0.359 2.273 4.480 -4.278 0.000 0.346 91 M C -0.881 175.492 176.300 0.122 0.000 1.112 91 M CA -0.696 54.686 55.300 0.137 0.000 1.021 91 M CB 1.333 33.979 32.600 0.077 0.000 1.530 91 M HN 0.193 nan 8.290 nan 0.000 0.437 92 V N 5.782 125.771 119.914 0.126 0.000 2.389 92 V HA 0.366 1.919 4.120 -4.278 0.000 0.264 92 V C 0.200 176.352 176.094 0.096 0.000 1.049 92 V CA 0.096 62.461 62.300 0.108 0.000 0.932 92 V CB 0.264 32.163 31.823 0.126 0.000 1.011 92 V HN 0.890 nan 8.190 nan 0.000 0.475 93 M N 2.641 122.268 119.600 0.046 0.000 2.761 93 M HA 0.505 2.419 4.480 -4.278 0.000 0.305 93 M C 0.023 176.322 176.300 -0.003 0.000 1.235 93 M CA -0.728 54.532 55.300 -0.067 0.000 0.850 93 M CB 2.132 34.803 32.600 0.119 0.000 1.744 93 M HN 0.574 nan 8.290 nan 0.000 0.480 94 E N 1.042 121.154 120.200 -0.146 0.000 2.414 94 E HA -0.011 1.772 4.350 -4.278 0.000 0.263 94 E C -1.662 175.106 176.600 0.281 0.000 1.000 94 E CA -0.072 56.405 56.400 0.129 0.000 0.914 94 E CB 0.660 30.364 29.700 0.008 0.000 0.948 94 E HN 0.454 nan 8.360 nan 0.000 0.444 95 Y N 4.290 124.672 120.300 0.137 0.000 2.319 95 Y HA 0.320 2.305 4.550 -4.276 0.000 0.328 95 Y C -0.975 174.998 175.900 0.122 0.000 1.133 95 Y CA -0.500 57.656 58.100 0.093 0.000 1.265 95 Y CB 0.872 39.323 38.460 -0.016 0.000 1.218 95 Y HN 0.228 nan 8.280 nan 0.000 0.508 96 V N 6.048 125.645 119.914 -0.527 0.000 2.495 96 V HA 0.219 1.772 4.120 -4.278 0.000 0.298 96 V C 0.305 175.862 176.094 -0.894 0.000 1.031 96 V CA 0.046 62.055 62.300 -0.485 0.000 0.871 96 V CB 1.477 33.212 31.823 -0.146 0.000 0.988 96 V HN 0.915 nan 8.190 nan 0.000 0.432 97 S N 2.114 117.456 115.700 -0.598 0.000 2.511 97 S HA 0.095 1.999 4.470 -4.278 0.000 0.214 97 S C 1.461 175.997 174.600 -0.106 0.000 0.997 97 S CA 0.524 58.509 58.200 -0.359 0.000 0.908 97 S CB 0.485 63.646 63.200 -0.065 0.000 0.803 97 S HN 0.908 nan 8.310 nan 0.000 0.504 98 G N 0.719 109.466 108.800 -0.089 0.000 3.233 98 G HA2 0.529 1.922 3.960 -4.278 0.000 0.234 98 G HA3 0.529 1.922 3.960 -4.278 0.000 0.234 98 G C 0.854 175.780 174.900 0.043 0.000 1.137 98 G CA 0.028 45.124 45.100 -0.007 0.000 0.763 98 G HN 1.020 nan 8.290 nan 0.000 0.549 99 G N 0.334 109.151 108.800 0.028 0.000 2.698 99 G HA2 -0.226 1.167 3.960 -4.278 0.000 0.233 99 G HA3 -0.226 1.167 3.960 -4.278 0.000 0.233 99 G C -0.284 174.658 174.900 0.070 0.000 1.352 99 G CA -0.394 44.746 45.100 0.066 0.000 0.879 99 G HN 0.479 nan 8.290 nan 0.000 0.567 100 E N -0.212 120.044 120.200 0.093 0.000 2.360 100 E HA 0.319 2.102 4.350 -4.278 0.000 0.269 100 E C 1.476 178.173 176.600 0.161 0.000 1.022 100 E CA -0.375 56.080 56.400 0.091 0.000 0.887 100 E CB 1.280 31.035 29.700 0.091 0.000 0.990 100 E HN 0.542 nan 8.360 nan 0.000 0.426 101 L N 3.781 125.091 121.223 0.144 0.000 2.013 101 L HA -0.216 1.557 4.340 -4.278 0.000 0.212 101 L C 1.537 178.669 176.870 0.438 0.000 1.073 101 L CA 1.868 56.856 54.840 0.247 0.000 0.753 101 L CB -0.358 41.828 42.059 0.211 0.000 0.890 101 L HN 0.605 nan 8.230 nan 0.000 0.432 102 F N 0.290 120.309 119.950 0.116 0.000 2.216 102 F HA -0.169 1.811 4.527 -4.244 0.000 0.300 102 F C 2.325 178.193 175.800 0.113 0.000 1.085 102 F CA 1.140 59.206 58.000 0.110 0.000 1.326 102 F CB -1.069 37.980 39.000 0.083 0.000 1.027 102 F HN 0.249 nan 8.300 nan 0.000 0.497 103 D N -1.339 119.240 120.400 0.299 0.000 2.117 103 D HA -0.227 1.847 4.640 -4.278 0.000 0.198 103 D C 2.138 178.552 176.300 0.190 0.000 0.982 103 D CA 1.093 55.208 54.000 0.192 0.000 0.828 103 D CB -0.891 40.006 40.800 0.162 0.000 0.967 103 D HN 0.315 nan 8.370 nan 0.000 0.464 104 Y N 1.308 121.703 120.300 0.159 0.000 2.165 104 Y HA -0.206 1.774 4.550 -4.284 0.000 0.286 104 Y C 2.170 178.185 175.900 0.191 0.000 1.155 104 Y CA 1.447 59.678 58.100 0.218 0.000 1.164 104 Y CB -0.232 38.341 38.460 0.189 0.000 0.978 104 Y HN -0.074 nan 8.280 nan 0.000 0.513 105 I N -1.337 119.390 120.570 0.262 0.000 2.252 105 I HA -0.337 1.266 4.170 -4.278 0.000 0.245 105 I C 2.387 178.497 176.117 -0.013 0.000 1.102 105 I CA 1.006 62.374 61.300 0.114 0.000 1.385 105 I CB -0.589 37.450 38.000 0.065 0.000 1.064 105 I HN 0.323 nan 8.210 nan 0.000 0.414 106 C N 0.895 120.190 119.300 -0.008 0.000 2.425 106 C HA -0.131 1.762 4.460 -4.278 0.000 0.277 106 C C 2.740 177.665 174.990 -0.109 0.000 1.280 106 C CA 0.829 59.821 59.018 -0.045 0.000 1.744 106 C CB -0.949 26.786 27.740 -0.008 0.000 1.989 106 C HN 0.433 nan 8.230 nan 0.000 0.491 107 K N -0.417 119.875 120.400 -0.181 0.000 2.031 107 K HA -0.058 1.695 4.320 -4.278 0.000 0.205 107 K C 1.730 178.011 176.600 -0.532 0.000 1.049 107 K CA 1.013 57.068 56.287 -0.386 0.000 0.939 107 K CB -0.197 31.985 32.500 -0.530 0.000 0.717 107 K HN 0.646 nan 8.250 nan 0.000 0.438 108 H N -0.695 118.202 119.070 -0.289 0.000 2.622 108 H HA 0.196 2.183 4.556 -4.281 0.000 0.269 108 H C 0.990 176.208 175.328 -0.182 0.000 0.977 108 H CA 0.727 56.592 56.048 -0.306 0.000 1.179 108 H CB 0.965 30.368 29.762 -0.599 0.000 1.458 108 H HN 0.352 nan 8.280 nan 0.000 0.531 109 G N 2.029 110.791 108.800 -0.063 0.000 2.698 109 G HA2 -0.244 1.149 3.960 -4.278 0.000 0.225 109 G HA3 -0.244 1.149 3.960 -4.278 0.000 0.225 109 G C -0.090 174.804 174.900 -0.010 0.000 1.345 109 G CA -0.428 44.649 45.100 -0.039 0.000 0.871 109 G HN 0.507 nan 8.290 nan 0.000 0.540 110 R N -1.025 119.462 120.500 -0.023 0.000 2.756 110 R HA 0.445 2.218 4.340 -4.278 0.000 0.264 110 R C 0.040 176.350 176.300 0.017 0.000 1.026 110 R CA -0.299 55.793 56.100 -0.014 0.000 1.121 110 R CB 0.436 30.705 30.300 -0.053 0.000 0.999 110 R HN 0.563 nan 8.270 nan 0.000 0.449 111 V N 2.221 122.167 119.914 0.054 0.000 2.567 111 V HA 0.058 1.611 4.120 -4.278 0.000 0.289 111 V C 0.726 176.848 176.094 0.047 0.000 1.049 111 V CA -0.640 61.713 62.300 0.088 0.000 0.969 111 V CB 1.374 33.277 31.823 0.132 0.000 0.995 111 V HN 0.825 nan 8.190 nan 0.000 0.471 112 E N 2.901 123.125 120.200 0.039 0.000 2.467 112 E HA -0.100 1.683 4.350 -4.278 0.000 0.264 112 E C 1.127 177.766 176.600 0.065 0.000 1.020 112 E CA 0.401 56.818 56.400 0.027 0.000 0.945 112 E CB 0.681 30.393 29.700 0.020 0.000 0.942 112 E HN 0.829 nan 8.360 nan 0.000 0.449 113 E N 3.548 123.799 120.200 0.084 0.000 2.070 113 E HA -0.285 1.498 4.350 -4.278 0.000 0.197 113 E C 2.107 178.795 176.600 0.147 0.000 1.004 113 E CA 2.332 58.835 56.400 0.171 0.000 0.805 113 E CB -0.155 29.666 29.700 0.201 0.000 0.744 113 E HN 0.734 nan 8.360 nan 0.000 0.451 114 M N -0.131 119.501 119.600 0.053 0.000 2.229 114 M HA -0.083 1.831 4.480 -4.278 0.000 0.264 114 M C 1.704 177.999 176.300 -0.009 0.000 1.063 114 M CA 1.520 56.806 55.300 -0.023 0.000 1.114 114 M CB 0.036 32.611 32.600 -0.042 0.000 1.387 114 M HN -0.099 nan 8.290 nan 0.000 0.420 115 E N 1.238 121.455 120.200 0.028 0.000 2.072 115 E HA -0.093 1.690 4.350 -4.278 0.000 0.191 115 E C 2.317 178.963 176.600 0.076 0.000 0.985 115 E CA 1.543 57.964 56.400 0.036 0.000 0.801 115 E CB -0.395 29.329 29.700 0.040 0.000 0.750 115 E HN 0.710 nan 8.360 nan 0.000 0.452 116 A N 1.676 124.572 122.820 0.128 0.000 1.883 116 A HA -0.227 1.526 4.320 -4.278 0.000 0.217 116 A C 2.240 179.994 177.584 0.282 0.000 1.186 116 A CA 1.836 53.996 52.037 0.204 0.000 0.624 116 A CB -0.549 18.588 19.000 0.228 0.000 0.822 116 A HN 0.139 nan 8.150 nan 0.000 0.444 117 R N -0.550 120.078 120.500 0.213 0.000 2.073 117 R HA -0.157 1.617 4.340 -4.278 0.000 0.234 117 R C 2.480 178.786 176.300 0.011 0.000 1.134 117 R CA 1.667 57.785 56.100 0.030 0.000 0.952 117 R CB -0.346 29.630 30.300 -0.539 0.000 0.850 117 R HN 0.564 nan 8.270 nan 0.000 0.433 118 R N 0.519 121.000 120.500 -0.032 0.000 2.083 118 R HA -0.144 1.629 4.340 -4.278 0.000 0.237 118 R C 2.389 178.681 176.300 -0.014 0.000 1.137 118 R CA 1.812 57.883 56.100 -0.049 0.000 0.951 118 R CB -0.368 29.909 30.300 -0.038 0.000 0.851 118 R HN 0.287 nan 8.270 nan 0.000 0.434 119 L N -0.311 120.940 121.223 0.047 0.000 2.083 119 L HA -0.166 1.608 4.340 -4.278 0.000 0.209 119 L C 2.377 179.314 176.870 0.112 0.000 1.083 119 L CA 1.034 55.902 54.840 0.046 0.000 0.752 119 L CB -0.433 41.672 42.059 0.077 0.000 0.899 119 L HN 0.227 nan 8.230 nan 0.000 0.433 120 F N 0.720 120.728 119.950 0.097 0.000 2.206 120 F HA -0.175 1.797 4.527 -4.258 0.000 0.298 120 F C 2.537 178.496 175.800 0.265 0.000 1.090 120 F CA 1.329 59.450 58.000 0.201 0.000 1.323 120 F CB -0.256 38.942 39.000 0.329 0.000 1.028 120 F HN 0.039 nan 8.300 nan 0.000 0.492 121 Q N -0.049 119.806 119.800 0.090 0.000 2.096 121 Q HA -0.268 1.505 4.340 -4.278 0.000 0.204 121 Q C 2.217 178.174 176.000 -0.070 0.000 0.982 121 Q CA 2.148 57.951 55.803 0.001 0.000 0.850 121 Q CB -0.355 28.239 28.738 -0.240 0.000 0.901 121 Q HN 0.578 nan 8.270 nan 0.000 0.422 122 Q N 0.216 119.904 119.800 -0.186 0.000 2.050 122 Q HA -0.153 1.620 4.340 -4.278 0.000 0.202 122 Q C 2.136 178.000 176.000 -0.227 0.000 0.980 122 Q CA 1.196 56.781 55.803 -0.363 0.000 0.840 122 Q CB -0.121 28.209 28.738 -0.680 0.000 0.898 122 Q HN 0.427 nan 8.270 nan 0.000 0.424 123 I N 0.233 120.698 120.570 -0.175 0.000 2.179 123 I HA -0.273 1.330 4.170 -4.278 0.000 0.242 123 I C 2.250 178.264 176.117 -0.173 0.000 1.088 123 I CA 0.728 61.949 61.300 -0.132 0.000 1.357 123 I CB -0.187 37.778 38.000 -0.058 0.000 1.051 123 I HN 0.184 nan 8.210 nan 0.000 0.409 124 L N 0.108 121.169 121.223 -0.269 0.000 2.131 124 L HA -0.194 1.579 4.340 -4.278 0.000 0.210 124 L C 2.661 179.531 176.870 -0.000 0.000 1.092 124 L CA 1.734 56.464 54.840 -0.184 0.000 0.759 124 L CB -0.467 41.401 42.059 -0.318 0.000 0.903 124 L HN 0.202 nan 8.230 nan 0.000 0.435 125 S N -1.002 114.636 115.700 -0.103 0.000 2.368 125 S HA -0.145 1.758 4.470 -4.278 0.000 0.224 125 S C 2.177 176.605 174.600 -0.287 0.000 1.029 125 S CA 1.101 59.064 58.200 -0.396 0.000 0.988 125 S CB -0.340 62.540 63.200 -0.533 0.000 0.838 125 S HN 0.570 nan 8.310 nan 0.000 0.462 126 A N 0.818 123.438 122.820 -0.333 0.000 1.933 126 A HA 0.012 1.765 4.320 -4.278 0.000 0.218 126 A C 2.335 179.738 177.584 -0.303 0.000 1.175 126 A CA 1.748 53.436 52.037 -0.581 0.000 0.628 126 A CB -1.002 17.829 19.000 -0.281 0.000 0.814 126 A HN 0.465 nan 8.150 nan 0.000 0.444 127 V N 0.377 120.161 119.914 -0.216 0.000 2.358 127 V HA -0.257 1.296 4.120 -4.278 0.000 0.246 127 V C 2.308 178.143 176.094 -0.432 0.000 1.047 127 V CA 2.455 64.591 62.300 -0.272 0.000 1.035 127 V CB -0.802 30.885 31.823 -0.226 0.000 0.658 127 V HN 0.736 nan 8.190 nan 0.000 0.452 128 D N -1.165 119.098 120.400 -0.229 0.000 2.149 128 D HA -0.263 1.811 4.640 -4.278 0.000 0.198 128 D C 2.003 178.282 176.300 -0.036 0.000 0.990 128 D CA 1.440 55.385 54.000 -0.091 0.000 0.839 128 D CB -0.197 40.706 40.800 0.173 0.000 0.948 128 D HN 0.545 nan 8.370 nan 0.000 0.460 129 Y N 0.154 120.349 120.300 -0.175 0.000 2.200 129 Y HA -0.193 1.790 4.550 -4.279 0.000 0.290 129 Y C 2.305 178.176 175.900 -0.049 0.000 1.137 129 Y CA 1.400 59.443 58.100 -0.095 0.000 1.163 129 Y CB -0.348 37.924 38.460 -0.312 0.000 0.988 129 Y HN 0.134 nan 8.280 nan 0.000 0.518 130 C N -0.001 119.351 119.300 0.087 0.000 2.413 130 C HA -0.239 1.654 4.460 -4.278 0.000 0.276 130 C C 2.506 177.622 174.990 0.210 0.000 1.236 130 C CA 1.796 60.945 59.018 0.218 0.000 1.735 130 C CB -1.599 26.260 27.740 0.199 0.000 2.031 130 C HN 0.652 nan 8.230 nan 0.000 0.474 131 H N -0.167 118.952 119.070 0.081 0.000 2.422 131 H HA -0.116 1.872 4.556 -4.280 0.000 0.298 131 H C 2.482 177.775 175.328 -0.059 0.000 1.098 131 H CA 1.088 57.168 56.048 0.053 0.000 1.315 131 H CB -0.054 29.735 29.762 0.046 0.000 1.382 131 H HN 0.498 nan 8.280 nan 0.000 0.523 132 R N -0.470 119.984 120.500 -0.077 0.000 2.127 132 R HA -0.029 1.744 4.340 -4.278 0.000 0.217 132 R C 1.046 176.977 176.300 -0.615 0.000 1.074 132 R CA 1.099 56.959 56.100 -0.401 0.000 0.991 132 R CB 0.182 30.108 30.300 -0.623 0.000 0.895 132 R HN 0.500 nan 8.270 nan 0.000 0.450 133 H N -1.719 117.202 119.070 -0.247 0.000 3.058 133 H HA 0.227 2.216 4.556 -4.279 0.000 0.258 133 H C 0.087 175.502 175.328 0.145 0.000 1.015 133 H CA -0.293 55.623 56.048 -0.221 0.000 1.210 133 H CB 0.670 29.983 29.762 -0.749 0.000 1.481 133 H HN -0.058 nan 8.280 nan 0.000 0.492 134 M N 1.858 121.663 119.600 0.341 0.000 2.146 134 M HA 0.096 2.009 4.480 -4.278 0.000 0.352 134 M C 0.267 176.672 176.300 0.174 0.000 1.343 134 M CA -0.212 55.292 55.300 0.339 0.000 1.115 134 M CB 0.790 33.585 32.600 0.325 0.000 1.657 134 M HN 0.049 nan 8.290 nan 0.000 0.471 135 V N 5.265 125.255 119.914 0.127 0.000 2.244 135 V HA -0.081 1.472 4.120 -4.278 0.000 0.244 135 V C 0.811 176.942 176.094 0.062 0.000 1.042 135 V CA 1.397 63.742 62.300 0.075 0.000 1.006 135 V CB -0.416 31.441 31.823 0.055 0.000 0.641 135 V HN 0.768 nan 8.190 nan 0.000 0.446 136 V N 0.273 120.217 119.914 0.051 0.000 2.439 136 V HA 0.470 2.023 4.120 -4.278 0.000 0.282 136 V C -0.013 176.125 176.094 0.072 0.000 1.039 136 V CA -0.726 61.604 62.300 0.050 0.000 0.913 136 V CB 0.780 32.615 31.823 0.020 0.000 0.983 136 V HN 0.611 nan 8.190 nan 0.000 0.460 137 H N 6.148 125.226 119.070 0.013 0.000 2.764 137 H HA 0.555 2.544 4.556 -4.280 0.000 0.341 137 H C 0.005 175.351 175.328 0.029 0.000 1.072 137 H CA 0.187 56.255 56.048 0.032 0.000 1.444 137 H CB 0.562 30.325 29.762 0.002 0.000 1.458 137 H HN 0.809 nan 8.280 nan 0.000 0.572 138 R N 3.832 123.955 120.500 -0.628 0.000 2.513 138 R HA 0.200 1.973 4.340 -4.278 0.000 0.301 138 R C -1.058 174.871 176.300 -0.619 0.000 0.968 138 R CA -1.095 54.742 56.100 -0.439 0.000 0.872 138 R CB 1.252 31.439 30.300 -0.188 0.000 1.177 138 R HN 0.710 nan 8.270 nan 0.000 0.444 139 D N 2.346 122.597 120.400 -0.247 0.000 2.493 139 D HA -0.048 2.025 4.640 -4.278 0.000 0.240 139 D C -0.066 176.243 176.300 0.016 0.000 1.142 139 D CA 0.027 54.058 54.000 0.050 0.000 0.872 139 D CB 0.622 41.543 40.800 0.201 0.000 1.173 139 D HN 0.195 nan 8.370 nan 0.000 0.467 140 L N 2.825 124.097 121.223 0.082 0.000 2.499 140 L HA 0.028 1.801 4.340 -4.278 0.000 0.273 140 L C 0.036 176.931 176.870 0.043 0.000 1.195 140 L CA 0.556 55.427 54.840 0.052 0.000 0.882 140 L CB 0.096 42.208 42.059 0.088 0.000 1.133 140 L HN 0.185 nan 8.230 nan 0.000 0.483 141 K N 6.852 127.246 120.400 -0.011 0.000 2.265 141 K HA 0.333 2.086 4.320 -4.278 0.000 0.267 141 K C -1.854 174.683 176.600 -0.104 0.000 0.994 141 K CA -1.577 54.692 56.287 -0.031 0.000 0.860 141 K CB 1.472 33.948 32.500 -0.040 0.000 1.099 141 K HN 0.399 nan 8.250 nan 0.000 0.448 142 P HA -0.259 nan 4.420 nan 0.000 0.218 142 P C 0.838 177.850 177.300 -0.480 0.000 1.146 142 P CA 1.176 64.028 63.100 -0.414 0.000 0.813 142 P CB 0.200 31.522 31.700 -0.629 0.000 0.778 143 E N -0.389 119.638 120.200 -0.288 0.000 2.418 143 E HA -0.143 1.640 4.350 -4.278 0.000 0.197 143 E C 0.985 177.506 176.600 -0.132 0.000 1.026 143 E CA 0.871 57.160 56.400 -0.186 0.000 0.862 143 E CB -0.999 28.653 29.700 -0.081 0.000 0.799 143 E HN 0.395 nan 8.360 nan 0.000 0.518 144 N N 0.601 119.217 118.700 -0.140 0.000 2.398 144 N HA 0.046 2.220 4.740 -4.278 0.000 0.188 144 N C -0.611 174.816 175.510 -0.137 0.000 1.122 144 N CA -0.233 52.739 53.050 -0.130 0.000 0.866 144 N CB 0.848 39.261 38.487 -0.122 0.000 0.970 144 N HN -0.045 nan 8.380 nan 0.000 0.462 145 V N 2.926 122.755 119.914 -0.141 0.000 2.368 145 V HA 0.247 1.801 4.120 -4.278 0.000 0.266 145 V C 0.195 176.246 176.094 -0.072 0.000 1.045 145 V CA -0.135 62.103 62.300 -0.103 0.000 0.899 145 V CB 0.589 32.356 31.823 -0.093 0.000 1.006 145 V HN 0.131 nan 8.190 nan 0.000 0.470 146 L N 5.189 126.372 121.223 -0.066 0.000 2.335 146 L HA 0.694 2.467 4.340 -4.278 0.000 0.268 146 L C -0.514 176.335 176.870 -0.034 0.000 1.016 146 L CA -0.916 53.899 54.840 -0.042 0.000 0.805 146 L CB 1.615 43.636 42.059 -0.063 0.000 1.311 146 L HN 0.367 nan 8.230 nan 0.000 0.456 147 L N 0.593 121.795 121.223 -0.036 0.000 2.346 147 L HA 0.388 2.161 4.340 -4.278 0.000 0.276 147 L C -0.819 176.011 176.870 -0.067 0.000 1.006 147 L CA -0.767 54.037 54.840 -0.059 0.000 0.817 147 L CB 1.886 43.881 42.059 -0.106 0.000 1.272 147 L HN 0.616 nan 8.230 nan 0.000 0.421 148 D N 1.910 122.276 120.400 -0.056 0.000 2.478 148 D HA 0.356 2.429 4.640 -4.278 0.000 0.263 148 D C 0.960 177.202 176.300 -0.097 0.000 1.153 148 D CA -0.250 53.701 54.000 -0.081 0.000 1.038 148 D CB 1.215 41.989 40.800 -0.044 0.000 1.120 148 D HN 0.463 nan 8.370 nan 0.000 0.564 149 A N -0.413 122.308 122.820 -0.164 0.000 1.948 149 A HA -0.247 1.506 4.320 -4.278 0.000 0.220 149 A C 1.665 179.156 177.584 -0.154 0.000 1.177 149 A CA 1.677 53.598 52.037 -0.192 0.000 0.636 149 A CB -1.362 17.462 19.000 -0.294 0.000 0.815 149 A HN 0.747 nan 8.150 nan 0.000 0.449 150 H N -1.905 117.167 119.070 0.004 0.000 2.555 150 H HA 0.227 2.216 4.556 -4.279 0.000 0.283 150 H C 0.250 175.567 175.328 -0.018 0.000 1.037 150 H CA -0.050 55.998 56.048 -0.000 0.000 1.169 150 H CB 0.085 29.853 29.762 0.010 0.000 1.375 150 H HN 0.223 nan 8.280 nan 0.000 0.582 151 M N 0.495 120.115 119.600 0.033 0.000 2.461 151 M HA -0.248 1.665 4.480 -4.278 0.000 0.203 151 M C -0.983 175.309 176.300 -0.014 0.000 0.428 151 M CA 0.582 55.854 55.300 -0.045 0.000 0.509 151 M CB -2.455 30.101 32.600 -0.073 0.000 1.851 151 M HN 0.472 nan 8.290 nan 0.000 0.834 152 N N -0.144 118.584 118.700 0.046 0.000 2.456 152 N HA 0.654 2.827 4.740 -4.278 0.000 0.296 152 N C 0.207 175.741 175.510 0.040 0.000 1.102 152 N CA -0.162 52.931 53.050 0.071 0.000 0.924 152 N CB 1.122 39.748 38.487 0.231 0.000 1.186 152 N HN 0.404 nan 8.380 nan 0.000 0.492 153 A N 1.840 124.647 122.820 -0.022 0.000 2.462 153 A HA 0.225 1.978 4.320 -4.278 0.000 0.243 153 A C -0.227 177.404 177.584 0.078 0.000 1.076 153 A CA 0.285 52.313 52.037 -0.016 0.000 0.773 153 A CB 0.260 19.218 19.000 -0.070 0.000 1.010 153 A HN 0.467 nan 8.150 nan 0.000 0.493 154 K N 2.628 123.045 120.400 0.028 0.000 2.578 154 K HA 0.327 2.080 4.320 -4.278 0.000 0.250 154 K C -1.203 175.361 176.600 -0.060 0.000 0.955 154 K CA -0.568 55.729 56.287 0.016 0.000 0.825 154 K CB 1.613 34.100 32.500 -0.022 0.000 1.151 154 K HN 0.548 nan 8.250 nan 0.000 0.432 155 I N 2.458 122.991 120.570 -0.061 0.000 2.396 155 I HA 0.397 2.000 4.170 -4.278 0.000 0.289 155 I C 0.458 176.448 176.117 -0.212 0.000 1.056 155 I CA -0.414 60.817 61.300 -0.115 0.000 1.365 155 I CB 0.302 38.256 38.000 -0.077 0.000 1.407 155 I HN 0.596 nan 8.210 nan 0.000 0.509 156 A N 4.999 127.630 122.820 -0.314 0.000 2.594 156 A HA 0.575 2.329 4.320 -4.278 0.000 0.295 156 A C -1.115 176.186 177.584 -0.471 0.000 1.071 156 A CA -0.588 51.107 52.037 -0.571 0.000 0.685 156 A CB 1.639 19.973 19.000 -1.110 0.000 1.285 156 A HN 0.542 nan 8.150 nan 0.000 0.405 157 D N 0.953 121.090 120.400 -0.438 0.000 2.483 157 D HA 0.509 2.582 4.640 -4.278 0.000 0.281 157 D C -0.709 175.633 176.300 0.070 0.000 1.174 157 D CA -0.142 53.766 54.000 -0.155 0.000 0.938 157 D CB -0.142 40.604 40.800 -0.090 0.000 1.002 157 D HN 0.208 nan 8.370 nan 0.000 0.501 158 F N 0.568 120.498 119.950 -0.033 0.000 2.724 158 F HA 0.312 2.273 4.527 -4.277 0.000 0.306 158 F C 2.071 177.861 175.800 -0.016 0.000 1.100 158 F CA -0.023 57.966 58.000 -0.018 0.000 1.255 158 F CB 0.104 39.096 39.000 -0.012 0.000 1.072 158 F HN 0.487 nan 8.300 nan 0.000 0.589 159 G N 1.151 110.036 108.800 0.141 0.000 2.176 159 G HA2 -0.289 1.104 3.960 -4.278 0.000 0.252 159 G HA3 -0.289 1.104 3.960 -4.278 0.000 0.252 159 G C 1.232 176.173 174.900 0.068 0.000 1.024 159 G CA 0.551 45.688 45.100 0.062 0.000 0.755 159 G HN 0.366 nan 8.290 nan 0.000 0.507 160 L N 0.772 122.053 121.223 0.097 0.000 2.079 160 L HA -0.150 1.623 4.340 -4.278 0.000 0.210 160 L C 3.035 179.940 176.870 0.058 0.000 1.081 160 L CA 2.276 57.166 54.840 0.083 0.000 0.752 160 L CB -1.010 41.107 42.059 0.096 0.000 0.896 160 L HN 0.649 nan 8.230 nan 0.000 0.433 161 S N -0.698 115.028 115.700 0.044 0.000 2.481 161 S HA -0.071 1.832 4.470 -4.278 0.000 0.231 161 S C 1.455 176.075 174.600 0.033 0.000 0.996 161 S CA 0.671 58.894 58.200 0.039 0.000 0.942 161 S CB -0.375 62.842 63.200 0.027 0.000 0.768 161 S HN 0.454 nan 8.310 nan 0.000 0.520 162 N N 1.044 119.759 118.700 0.026 0.000 2.398 162 N HA 0.179 2.352 4.740 -4.278 0.000 0.188 162 N C -0.231 175.294 175.510 0.025 0.000 1.122 162 N CA 0.424 53.486 53.050 0.019 0.000 0.866 162 N CB -0.114 38.377 38.487 0.007 0.000 0.970 162 N HN 0.425 nan 8.380 nan 0.000 0.462 163 M N 0.802 120.422 119.600 0.033 0.000 2.233 163 M HA 0.333 2.246 4.480 -4.278 0.000 0.355 163 M C -0.057 176.264 176.300 0.035 0.000 1.191 163 M CA -0.002 55.318 55.300 0.033 0.000 1.101 163 M CB 1.118 33.741 32.600 0.039 0.000 1.592 163 M HN -0.171 nan 8.290 nan 0.000 0.461 164 M N 2.123 121.741 119.600 0.030 0.000 2.294 164 M HA 0.401 2.314 4.480 -4.278 0.000 0.335 164 M C 0.397 176.714 176.300 0.028 0.000 1.079 164 M CA -0.066 55.252 55.300 0.029 0.000 0.982 164 M CB 1.401 34.016 32.600 0.025 0.000 1.651 164 M HN 0.857 nan 8.290 nan 0.000 0.437 165 S N 0.467 116.185 115.700 0.029 0.000 3.448 165 S HA 0.249 2.152 4.470 -4.278 0.000 0.254 165 S C 0.031 174.645 174.600 0.023 0.000 1.102 165 S CA -0.286 57.930 58.200 0.027 0.000 0.797 165 S CB 0.696 63.915 63.200 0.031 0.000 0.891 165 S HN 0.711 nan 8.310 nan 0.000 0.474 181 A N 2.183 124.222 122.820 -1.301 0.000 2.448 181 A HA 0.600 2.354 4.320 -4.278 0.000 0.239 181 A C -1.314 175.577 177.584 -1.154 0.000 1.080 181 A CA -0.473 50.446 52.037 -1.864 0.000 0.779 181 A CB -0.497 17.901 19.000 -1.004 0.000 1.026 181 A HN 0.546 nan 8.150 nan 0.000 0.499 182 P HA -0.231 nan 4.420 nan 0.000 0.216 182 P C 1.310 178.331 177.300 -0.465 0.000 1.153 182 P CA 1.831 64.588 63.100 -0.573 0.000 0.858 182 P CB 0.028 31.489 31.700 -0.398 0.000 0.789 183 E N -0.244 119.675 120.200 -0.469 0.000 2.150 183 E HA -0.101 1.682 4.350 -4.278 0.000 0.193 183 E C 1.888 178.215 176.600 -0.455 0.000 0.985 183 E CA 1.196 57.366 56.400 -0.383 0.000 0.814 183 E CB -1.438 28.077 29.700 -0.308 0.000 0.752 183 E HN 0.099 nan 8.360 nan 0.000 0.466 184 V N 2.718 122.244 119.914 -0.646 0.000 2.490 184 V HA -0.204 1.349 4.120 -4.278 0.000 0.250 184 V C 2.490 178.390 176.094 -0.324 0.000 1.061 184 V CA 1.923 63.916 62.300 -0.511 0.000 1.064 184 V CB -0.757 30.772 31.823 -0.490 0.000 0.670 184 V HN 0.468 nan 8.190 nan 0.000 0.461 185 I N -1.234 119.098 120.570 -0.397 0.000 3.891 185 I HA 0.182 1.785 4.170 -4.278 0.000 0.331 185 I C 1.807 177.729 176.117 -0.326 0.000 1.406 185 I CA 0.685 61.733 61.300 -0.420 0.000 1.139 185 I CB -0.058 37.560 38.000 -0.635 0.000 1.056 185 I HN 0.240 nan 8.210 nan 0.000 0.399 186 S N 0.271 115.826 115.700 -0.241 0.000 2.503 186 S HA 0.286 2.189 4.470 -4.278 0.000 0.217 186 S C 1.752 176.283 174.600 -0.114 0.000 0.999 186 S CA 0.495 58.593 58.200 -0.170 0.000 0.914 186 S CB -0.014 63.100 63.200 -0.143 0.000 0.782 186 S HN 0.799 nan 8.310 nan 0.000 0.520 187 G N 2.287 111.029 108.800 -0.097 0.000 2.162 187 G HA2 -0.304 1.089 3.960 -4.278 0.000 0.260 187 G HA3 -0.304 1.089 3.960 -4.278 0.000 0.260 187 G C 0.048 174.935 174.900 -0.021 0.000 0.976 187 G CA 0.290 45.358 45.100 -0.054 0.000 0.655 187 G HN 0.964 nan 8.290 nan 0.000 0.533 188 R N -0.197 120.302 120.500 -0.001 0.000 2.720 188 R HA 0.789 2.562 4.340 -4.278 0.000 0.272 188 R C 0.370 176.715 176.300 0.075 0.000 0.991 188 R CA -1.144 54.967 56.100 0.018 0.000 1.010 188 R CB 1.234 31.536 30.300 0.004 0.000 1.141 188 R HN 0.142 nan 8.270 nan 0.000 0.494 189 L N 2.412 123.642 121.223 0.011 0.000 2.483 189 L HA 0.178 1.951 4.340 -4.278 0.000 0.276 189 L C -0.394 176.479 176.870 0.005 0.000 1.213 189 L CA -0.048 54.753 54.840 -0.064 0.000 0.843 189 L CB -0.070 41.928 42.059 -0.102 0.000 1.107 189 L HN 0.732 nan 8.230 nan 0.000 0.487 190 Y N 0.312 120.571 120.300 -0.069 0.000 2.644 190 Y HA 0.745 2.732 4.550 -4.272 0.000 0.338 190 Y C -0.507 175.332 175.900 -0.102 0.000 1.119 190 Y CA -1.661 56.389 58.100 -0.084 0.000 1.060 190 Y CB 1.204 39.608 38.460 -0.094 0.000 1.294 190 Y HN 0.482 nan 8.280 nan 0.000 0.472 191 A N 1.028 123.901 122.820 0.089 0.000 2.309 191 A HA 0.514 2.267 4.320 -4.278 0.000 0.290 191 A C 1.192 178.757 177.584 -0.031 0.000 1.206 191 A CA 0.056 52.059 52.037 -0.058 0.000 0.850 191 A CB -0.172 18.787 19.000 -0.068 0.000 1.118 191 A HN 1.299 nan 8.150 nan 0.000 0.523 192 G N 3.357 111.966 108.800 -0.318 0.000 2.446 192 G HA2 -0.135 1.258 3.960 -4.278 0.000 0.217 192 G HA3 -0.135 1.258 3.960 -4.278 0.000 0.217 192 G C -0.587 174.006 174.900 -0.513 0.000 1.168 192 G CA 1.223 45.964 45.100 -0.598 0.000 0.771 192 G HN 0.588 nan 8.290 nan 0.000 0.551 193 P HA -0.071 nan 4.420 nan 0.000 0.217 193 P C 1.541 178.755 177.300 -0.144 0.000 1.148 193 P CA 1.355 64.111 63.100 -0.574 0.000 0.828 193 P CB 0.012 31.278 31.700 -0.722 0.000 0.783 194 E N -0.858 119.290 120.200 -0.087 0.000 2.072 194 E HA -0.092 1.691 4.350 -4.278 0.000 0.190 194 E C 1.997 178.635 176.600 0.063 0.000 0.982 194 E CA 0.853 57.254 56.400 0.002 0.000 0.803 194 E CB -0.657 29.037 29.700 -0.010 0.000 0.755 194 E HN 0.008 nan 8.360 nan 0.000 0.453 195 V N 2.159 122.102 119.914 0.049 0.000 2.392 195 V HA -0.265 1.288 4.120 -4.278 0.000 0.249 195 V C 1.592 177.809 176.094 0.206 0.000 1.059 195 V CA 1.984 64.314 62.300 0.051 0.000 1.051 195 V CB -0.465 31.310 31.823 -0.080 0.000 0.658 195 V HN 0.213 nan 8.190 nan 0.000 0.455 196 D N -0.120 120.423 120.400 0.239 0.000 2.182 196 D HA -0.136 1.938 4.640 -4.278 0.000 0.201 196 D C 2.025 178.477 176.300 0.254 0.000 0.986 196 D CA 1.068 55.245 54.000 0.295 0.000 0.847 196 D CB -0.143 40.927 40.800 0.449 0.000 0.942 196 D HN 0.292 nan 8.370 nan 0.000 0.467 197 I N -0.585 120.119 120.570 0.222 0.000 2.202 197 I HA -0.188 1.415 4.170 -4.278 0.000 0.242 197 I C 2.335 178.565 176.117 0.187 0.000 1.091 197 I CA 0.548 61.953 61.300 0.175 0.000 1.368 197 I CB -1.319 36.747 38.000 0.110 0.000 1.058 197 I HN 0.190 nan 8.210 nan 0.000 0.410 198 W N 2.154 123.479 121.300 0.040 0.000 2.317 198 W HA -0.268 1.858 4.660 -4.223 0.000 0.318 198 W C 2.878 179.434 176.519 0.061 0.000 1.227 198 W CA 2.494 59.857 57.345 0.029 0.000 1.269 198 W CB -0.228 29.224 29.460 -0.013 0.000 1.155 198 W HN -0.022 nan 8.180 nan 0.000 0.484 199 S N -0.415 115.506 115.700 0.367 0.000 2.374 199 S HA -0.295 1.608 4.470 -4.278 0.000 0.227 199 S C 1.756 176.417 174.600 0.102 0.000 1.037 199 S CA 1.582 59.918 58.200 0.226 0.000 1.024 199 S CB -1.084 62.275 63.200 0.264 0.000 0.861 199 S HN 0.444 nan 8.310 nan 0.000 0.456 200 C N 1.216 120.606 119.300 0.150 0.000 2.435 200 C HA 0.029 1.923 4.460 -4.278 0.000 0.279 200 C C 2.890 177.985 174.990 0.176 0.000 1.321 200 C CA 0.369 59.533 59.018 0.244 0.000 1.752 200 C CB -1.756 26.166 27.740 0.304 0.000 1.959 200 C HN 0.739 nan 8.230 nan 0.000 0.500 201 G N 0.375 109.158 108.800 -0.028 0.000 2.402 201 G HA2 -0.171 1.223 3.960 -4.278 0.000 0.216 201 G HA3 -0.171 1.223 3.960 -4.278 0.000 0.216 201 G C 1.821 176.539 174.900 -0.303 0.000 1.162 201 G CA 1.251 46.219 45.100 -0.219 0.000 0.777 201 G HN 0.491 nan 8.290 nan 0.000 0.539 202 V N 0.530 120.214 119.914 -0.384 0.000 2.427 202 V HA -0.094 1.459 4.120 -4.278 0.000 0.248 202 V C 2.596 178.699 176.094 0.015 0.000 1.051 202 V CA 1.711 63.831 62.300 -0.301 0.000 1.048 202 V CB -0.377 31.193 31.823 -0.422 0.000 0.666 202 V HN 0.409 nan 8.190 nan 0.000 0.456 203 I N -0.311 120.356 120.570 0.161 0.000 2.163 203 I HA -0.201 1.403 4.170 -4.278 0.000 0.243 203 I C 2.516 178.735 176.117 0.171 0.000 1.085 203 I CA 2.107 63.612 61.300 0.341 0.000 1.347 203 I CB -0.522 37.684 38.000 0.343 0.000 1.044 203 I HN 0.430 nan 8.210 nan 0.000 0.408 204 L N 0.155 121.379 121.223 0.002 0.000 2.046 204 L HA -0.276 1.498 4.340 -4.278 0.000 0.208 204 L C 2.478 179.233 176.870 -0.191 0.000 1.077 204 L CA 1.898 56.590 54.840 -0.248 0.000 0.747 204 L CB -0.976 40.620 42.059 -0.771 0.000 0.896 204 L HN 0.227 nan 8.230 nan 0.000 0.432 205 Y N -0.025 120.096 120.300 -0.299 0.000 2.165 205 Y HA -0.253 4.127 4.550 -0.283 0.000 0.286 205 Y C 2.388 178.158 175.900 -0.216 0.000 1.155 205 Y CA 2.047 59.968 58.100 -0.298 0.000 1.164 205 Y CB -0.386 37.835 38.460 -0.398 0.000 0.978 205 Y HN 0.281 nan 8.280 nan 0.000 0.513 206 A N -0.171 122.647 122.820 -0.003 0.000 1.902 206 A HA -0.158 1.596 4.320 -4.278 0.000 0.217 206 A C 2.077 179.590 177.584 -0.118 0.000 1.181 206 A CA 1.591 53.549 52.037 -0.131 0.000 0.623 206 A CB -1.019 17.729 19.000 -0.421 0.000 0.818 206 A HN 0.449 nan 8.150 nan 0.000 0.443 207 L N -0.496 120.705 121.223 -0.036 0.000 2.042 207 L HA -0.122 1.651 4.340 -4.278 0.000 0.210 207 L C 2.437 179.293 176.870 -0.023 0.000 1.076 207 L CA 1.610 56.465 54.840 0.026 0.000 0.749 207 L CB -1.150 40.964 42.059 0.092 0.000 0.893 207 L HN 0.397 nan 8.230 nan 0.000 0.432 208 L N -2.337 118.817 121.223 -0.115 0.000 2.209 208 L HA -0.148 1.625 4.340 -4.278 0.000 0.207 208 L C 2.042 178.842 176.870 -0.117 0.000 1.094 208 L CA 0.529 55.295 54.840 -0.124 0.000 0.790 208 L CB -0.045 41.867 42.059 -0.245 0.000 0.932 208 L HN 0.292 nan 8.230 nan 0.000 0.447 209 C N -1.119 118.027 119.300 -0.257 0.000 3.230 209 C HA 0.405 2.298 4.460 -4.278 0.000 0.300 209 C C 1.700 176.649 174.990 -0.069 0.000 1.292 209 C CA 0.005 58.900 59.018 -0.204 0.000 1.707 209 C CB -0.047 27.302 27.740 -0.652 0.000 2.181 209 C HN 0.723 nan 8.230 nan 0.000 0.655 210 G N 2.124 110.872 108.800 -0.086 0.000 2.155 210 G HA2 -0.204 1.190 3.960 -4.278 0.000 0.257 210 G HA3 -0.204 1.190 3.960 -4.278 0.000 0.257 210 G C 0.149 175.020 174.900 -0.048 0.000 0.983 210 G CA 1.138 46.204 45.100 -0.057 0.000 0.676 210 G HN 0.814 nan 8.290 nan 0.000 0.528 211 T N -2.780 111.764 114.554 -0.018 0.000 2.787 211 T HA 0.720 2.503 4.350 -4.278 0.000 0.297 211 T C -0.160 174.587 174.700 0.077 0.000 1.221 211 T CA -1.023 61.095 62.100 0.030 0.000 1.006 211 T CB 2.026 70.959 68.868 0.108 0.000 1.328 211 T HN 0.578 nan 8.240 nan 0.000 0.509 212 L N 1.965 123.188 121.223 0.001 0.000 2.375 212 L HA 0.386 2.159 4.340 -4.278 0.000 0.271 212 L C -1.161 175.521 176.870 -0.313 0.000 1.107 212 L CA -2.392 52.391 54.840 -0.095 0.000 0.806 212 L CB 1.431 43.459 42.059 -0.053 0.000 1.146 212 L HN 0.590 nan 8.230 nan 0.000 0.447 213 P HA -0.046 nan 4.420 nan 0.000 0.225 213 P C -0.312 176.303 177.300 -1.142 0.000 1.156 213 P CA 1.063 63.201 63.100 -1.603 0.000 0.787 213 P CB 0.222 30.515 31.700 -2.346 0.000 0.802 214 F N 0.397 120.226 119.950 -0.201 0.000 2.499 214 F HA 0.552 2.637 4.527 -4.071 0.000 0.333 214 F C -0.022 175.783 175.800 0.009 0.000 1.138 214 F CA -1.090 56.895 58.000 -0.025 0.000 0.945 214 F CB 1.570 40.615 39.000 0.077 0.000 1.181 214 F HN -0.270 nan 8.300 nan 0.000 0.435 215 D N 2.594 123.083 120.400 0.149 0.000 2.937 215 D HA 0.296 2.369 4.640 -4.278 0.000 0.215 215 D C -2.066 174.279 176.300 0.074 0.000 1.274 215 D CA -0.119 53.934 54.000 0.089 0.000 0.869 215 D CB 2.272 43.100 40.800 0.045 0.000 1.675 215 D HN 0.607 nan 8.370 nan 0.000 0.538 216 D N 2.592 123.021 120.400 0.049 0.000 2.747 216 D HA 0.011 2.084 4.640 -4.278 0.000 0.218 216 D C 0.056 176.362 176.300 0.009 0.000 1.230 216 D CA -0.226 53.796 54.000 0.037 0.000 0.774 216 D CB 1.826 42.656 40.800 0.050 0.000 1.667 216 D HN 0.229 nan 8.370 nan 0.000 0.499 217 E N 0.397 120.611 120.200 0.024 0.000 2.285 217 E HA -0.069 1.715 4.350 -4.278 0.000 0.194 217 E C 0.318 176.929 176.600 0.018 0.000 0.997 217 E CA 0.613 57.021 56.400 0.013 0.000 0.845 217 E CB -0.028 29.685 29.700 0.023 0.000 0.782 217 E HN 0.350 nan 8.360 nan 0.000 0.491 218 H N 0.443 119.477 119.070 -0.060 0.000 2.846 218 H HA 0.087 2.074 4.556 -4.281 0.000 0.278 218 H C 1.027 176.271 175.328 -0.141 0.000 1.117 218 H CA -0.368 55.633 56.048 -0.078 0.000 1.406 218 H CB 0.849 30.580 29.762 -0.052 0.000 1.445 218 H HN -0.119 nan 8.280 nan 0.000 0.469 219 V N 7.484 127.061 119.914 -0.560 0.000 2.255 219 V HA -0.195 1.359 4.120 -4.278 0.000 0.247 219 V C -0.753 174.853 176.094 -0.815 0.000 1.051 219 V CA 1.783 63.685 62.300 -0.664 0.000 1.018 219 V CB -1.139 30.353 31.823 -0.551 0.000 0.641 219 V HN 0.661 nan 8.190 nan 0.000 0.445 220 P HA -0.125 nan 4.420 nan 0.000 0.217 220 P C 1.742 178.962 177.300 -0.134 0.000 1.148 220 P CA 1.707 64.615 63.100 -0.320 0.000 0.828 220 P CB -0.196 31.384 31.700 -0.199 0.000 0.783 221 T N -0.274 114.233 114.554 -0.078 0.000 2.812 221 T HA -0.108 1.675 4.350 -4.278 0.000 0.264 221 T C 1.672 176.385 174.700 0.021 0.000 1.042 221 T CA 0.785 62.947 62.100 0.104 0.000 1.140 221 T CB -0.944 68.082 68.868 0.263 0.000 0.870 221 T HN 0.013 nan 8.240 nan 0.000 0.445 222 L N 0.831 121.995 121.223 -0.099 0.000 2.013 222 L HA -0.102 1.672 4.340 -4.278 0.000 0.212 222 L C 1.910 178.802 176.870 0.037 0.000 1.073 222 L CA 1.931 56.730 54.840 -0.067 0.000 0.753 222 L CB -0.851 41.089 42.059 -0.197 0.000 0.890 222 L HN 0.126 nan 8.230 nan 0.000 0.432 223 F N 0.123 120.053 119.950 -0.033 0.000 2.146 223 F HA -0.116 1.841 4.527 -4.284 0.000 0.298 223 F C 2.575 178.332 175.800 -0.071 0.000 1.096 223 F CA 1.364 59.321 58.000 -0.071 0.000 1.275 223 F CB -1.194 37.757 39.000 -0.081 0.000 1.008 223 F HN 0.139 nan 8.300 nan 0.000 0.480 224 K N 0.680 121.168 120.400 0.147 0.000 2.063 224 K HA -0.197 1.556 4.320 -4.278 0.000 0.208 224 K C 2.063 178.702 176.600 0.065 0.000 1.048 224 K CA 1.481 57.820 56.287 0.086 0.000 0.928 224 K CB -0.040 32.511 32.500 0.084 0.000 0.713 224 K HN 0.152 nan 8.250 nan 0.000 0.442 225 K N 0.329 120.784 120.400 0.091 0.000 2.026 225 K HA -0.121 1.632 4.320 -4.278 0.000 0.208 225 K C 2.111 178.668 176.600 -0.072 0.000 1.048 225 K CA 1.603 57.971 56.287 0.134 0.000 0.929 225 K CB -0.156 32.500 32.500 0.260 0.000 0.713 225 K HN 0.167 nan 8.250 nan 0.000 0.439 226 I N 0.849 121.284 120.570 -0.225 0.000 2.226 226 I HA -0.279 1.325 4.170 -4.278 0.000 0.245 226 I C 2.307 178.211 176.117 -0.355 0.000 1.100 226 I CA 1.309 62.261 61.300 -0.580 0.000 1.374 226 I CB -0.158 37.652 38.000 -0.316 0.000 1.057 226 I HN 0.128 nan 8.210 nan 0.000 0.413 227 R N 0.362 120.759 120.500 -0.171 0.000 2.189 227 R HA -0.023 1.750 4.340 -4.278 0.000 0.218 227 R C 2.287 178.556 176.300 -0.051 0.000 1.074 227 R CA 1.080 57.109 56.100 -0.118 0.000 0.991 227 R CB -0.397 29.854 30.300 -0.081 0.000 0.883 227 R HN 0.421 nan 8.270 nan 0.000 0.457 228 G N -0.289 108.503 108.800 -0.012 0.000 2.464 228 G HA2 0.007 1.400 3.960 -4.278 0.000 0.217 228 G HA3 0.007 1.400 3.960 -4.278 0.000 0.217 228 G C 1.047 176.009 174.900 0.103 0.000 1.138 228 G CA 0.558 45.688 45.100 0.050 0.000 0.793 228 G HN 0.434 nan 8.290 nan 0.000 0.539 229 G N -1.150 107.728 108.800 0.130 0.000 2.168 229 G HA2 -0.245 1.148 3.960 -4.278 0.000 0.263 229 G HA3 -0.245 1.148 3.960 -4.278 0.000 0.263 229 G C 0.236 175.435 174.900 0.498 0.000 0.977 229 G CA 0.392 45.673 45.100 0.303 0.000 0.659 229 G HN 0.809 nan 8.290 nan 0.000 0.533 230 V N 1.046 121.205 119.914 0.409 0.000 2.465 230 V HA 0.784 2.337 4.120 -4.278 0.000 0.279 230 V C 0.247 176.587 176.094 0.410 0.000 1.045 230 V CA 0.054 62.515 62.300 0.269 0.000 0.938 230 V CB 0.710 32.611 31.823 0.130 0.000 0.986 230 V HN 0.683 nan 8.190 nan 0.000 0.467 231 F N 3.068 123.069 119.950 0.084 0.000 2.662 231 F HA 0.687 2.644 4.527 -4.284 0.000 0.312 231 F C -1.164 174.653 175.800 0.027 0.000 1.113 231 F CA -1.628 56.334 58.000 -0.063 0.000 0.951 231 F CB 1.438 40.164 39.000 -0.456 0.000 1.344 231 F HN 0.417 nan 8.300 nan 0.000 0.462 232 Y N 3.443 123.780 120.300 0.061 0.000 2.316 232 Y HA 0.597 2.561 4.550 -4.311 0.000 0.331 232 Y C -0.938 175.037 175.900 0.125 0.000 1.083 232 Y CA -1.738 56.379 58.100 0.027 0.000 1.206 232 Y CB 0.725 39.214 38.460 0.049 0.000 1.195 232 Y HN 0.506 nan 8.280 nan 0.000 0.497 233 I N 9.354 129.662 120.570 -0.437 0.000 2.328 233 I HA 0.276 1.879 4.170 -4.278 0.000 0.287 233 I C -2.304 173.219 176.117 -0.990 0.000 1.012 233 I CA -2.343 58.609 61.300 -0.580 0.000 1.195 233 I CB 0.960 38.759 38.000 -0.335 0.000 1.350 233 I HN 0.553 nan 8.210 nan 0.000 0.464 234 P HA 0.024 nan 4.420 nan 0.000 0.266 234 P C 1.067 177.929 177.300 -0.730 0.000 1.195 234 P CA -0.086 62.357 63.100 -1.096 0.000 0.768 234 P CB 0.593 31.436 31.700 -1.427 0.000 0.838 235 E N 2.700 122.668 120.200 -0.387 0.000 2.169 235 E HA -0.322 1.462 4.350 -4.278 0.000 0.202 235 E C 0.998 177.507 176.600 -0.152 0.000 1.016 235 E CA 1.743 58.035 56.400 -0.179 0.000 0.817 235 E CB -0.931 28.752 29.700 -0.028 0.000 0.736 235 E HN 0.653 nan 8.360 nan 0.000 0.462 236 Y N 0.582 120.836 120.300 -0.077 0.000 2.561 236 Y HA 0.304 2.285 4.550 -4.282 0.000 0.291 236 Y C 0.775 176.629 175.900 -0.078 0.000 1.141 236 Y CA -0.266 57.796 58.100 -0.063 0.000 1.303 236 Y CB -0.297 38.131 38.460 -0.053 0.000 1.015 236 Y HN -0.116 nan 8.280 nan 0.000 0.547 237 L N 2.798 123.894 121.223 -0.212 0.000 2.357 237 L HA 0.232 2.005 4.340 -4.278 0.000 0.273 237 L C -0.162 176.644 176.870 -0.108 0.000 1.080 237 L CA -0.856 53.898 54.840 -0.144 0.000 0.803 237 L CB 0.887 42.763 42.059 -0.304 0.000 1.174 237 L HN 0.309 nan 8.230 nan 0.000 0.443 238 N N 1.412 120.079 118.700 -0.054 0.000 2.434 238 N HA 0.203 2.376 4.740 -4.278 0.000 0.266 238 N C 0.596 176.073 175.510 -0.056 0.000 1.223 238 N CA -0.700 52.337 53.050 -0.021 0.000 0.972 238 N CB 0.632 39.152 38.487 0.056 0.000 1.207 238 N HN 0.316 nan 8.380 nan 0.000 0.525 239 R N -0.160 120.327 120.500 -0.023 0.000 2.096 239 R HA -0.109 1.664 4.340 -4.278 0.000 0.235 239 R C 1.797 178.100 176.300 0.004 0.000 1.127 239 R CA 1.074 57.159 56.100 -0.024 0.000 0.968 239 R CB -1.054 29.242 30.300 -0.006 0.000 0.861 239 R HN 0.766 nan 8.270 nan 0.000 0.440 240 S N 0.588 116.322 115.700 0.057 0.000 2.353 240 S HA -0.112 1.791 4.470 -4.278 0.000 0.222 240 S C 2.004 176.659 174.600 0.093 0.000 1.035 240 S CA 1.516 59.815 58.200 0.165 0.000 1.025 240 S CB -0.267 63.096 63.200 0.271 0.000 0.902 240 S HN 0.179 nan 8.310 nan 0.000 0.440 241 V N 1.716 121.511 119.914 -0.197 0.000 2.515 241 V HA 0.017 1.571 4.120 -4.278 0.000 0.250 241 V C 2.553 178.407 176.094 -0.399 0.000 1.058 241 V CA 1.749 63.661 62.300 -0.646 0.000 1.064 241 V CB -0.958 30.100 31.823 -1.275 0.000 0.675 241 V HN 0.586 nan 8.190 nan 0.000 0.461 242 A N -1.050 121.636 122.820 -0.223 0.000 1.908 242 A HA -0.253 1.501 4.320 -4.278 0.000 0.218 242 A C 2.448 180.003 177.584 -0.048 0.000 1.181 242 A CA 2.641 54.600 52.037 -0.129 0.000 0.627 242 A CB -1.187 17.739 19.000 -0.124 0.000 0.818 242 A HN 0.514 nan 8.150 nan 0.000 0.445 243 T N -0.853 113.701 114.554 -0.001 0.000 2.788 243 T HA -0.118 1.665 4.350 -4.278 0.000 0.268 243 T C 1.794 176.552 174.700 0.097 0.000 1.044 243 T CA 1.575 63.727 62.100 0.087 0.000 1.139 243 T CB -0.422 68.543 68.868 0.162 0.000 0.867 243 T HN 0.304 nan 8.240 nan 0.000 0.454 244 L N 0.788 121.957 121.223 -0.091 0.000 2.017 244 L HA 0.112 1.885 4.340 -4.278 0.000 0.208 244 L C 2.251 179.046 176.870 -0.125 0.000 1.073 244 L CA 1.706 56.365 54.840 -0.302 0.000 0.745 244 L CB -0.777 40.827 42.059 -0.759 0.000 0.894 244 L HN 0.324 nan 8.230 nan 0.000 0.432 245 L N -1.470 119.668 121.223 -0.142 0.000 2.046 245 L HA -0.244 1.529 4.340 -4.278 0.000 0.208 245 L C 2.594 179.548 176.870 0.141 0.000 1.077 245 L CA 1.668 56.471 54.840 -0.061 0.000 0.747 245 L CB -0.439 41.620 42.059 -0.000 0.000 0.896 245 L HN 0.322 nan 8.230 nan 0.000 0.432 246 M N -1.314 118.442 119.600 0.260 0.000 2.080 246 M HA -0.272 1.641 4.480 -4.278 0.000 0.260 246 M C 2.445 178.905 176.300 0.267 0.000 1.068 246 M CA 1.654 57.145 55.300 0.317 0.000 1.109 246 M CB -0.576 32.121 32.600 0.162 0.000 1.342 246 M HN 0.250 nan 8.290 nan 0.000 0.405 247 H N 0.125 119.252 119.070 0.095 0.000 2.387 247 H HA -0.047 1.940 4.556 -4.282 0.000 0.299 247 H C 1.799 177.171 175.328 0.073 0.000 1.090 247 H CA 1.749 57.846 56.048 0.082 0.000 1.332 247 H CB -0.119 29.690 29.762 0.078 0.000 1.386 247 H HN 0.340 nan 8.280 nan 0.000 0.516 248 M N -0.737 118.922 119.600 0.099 0.000 2.254 248 M HA -0.034 1.879 4.480 -4.278 0.000 0.265 248 M C 1.459 177.789 176.300 0.050 0.000 1.066 248 M CA 0.949 56.255 55.300 0.011 0.000 1.123 248 M CB 0.225 32.798 32.600 -0.045 0.000 1.388 248 M HN 0.110 nan 8.290 nan 0.000 0.425 249 L N -0.018 121.240 121.223 0.059 0.000 2.653 249 L HA 0.099 1.872 4.340 -4.278 0.000 0.231 249 L C 0.459 177.508 176.870 0.299 0.000 1.153 249 L CA -0.399 54.497 54.840 0.093 0.000 0.933 249 L CB -0.203 41.761 42.059 -0.158 0.000 1.175 249 L HN 0.189 nan 8.230 nan 0.000 0.473 250 Q N 0.776 120.733 119.800 0.262 0.000 2.283 250 Q HA -0.051 1.723 4.340 -4.278 0.000 0.301 250 Q C 1.528 177.652 176.000 0.207 0.000 1.063 250 Q CA 0.264 56.206 55.803 0.233 0.000 0.952 250 Q CB 1.599 30.463 28.738 0.210 0.000 1.166 250 Q HN 0.259 nan 8.270 nan 0.000 0.381 251 V N -0.067 119.939 119.914 0.154 0.000 2.343 251 V HA -0.118 1.435 4.120 -4.278 0.000 0.247 251 V C 0.780 176.878 176.094 0.007 0.000 1.051 251 V CA 1.582 63.917 62.300 0.059 0.000 1.036 251 V CB -0.202 31.633 31.823 0.018 0.000 0.654 251 V HN 0.616 nan 8.190 nan 0.000 0.451 252 D N 2.093 122.512 120.400 0.032 0.000 2.336 252 D HA 0.226 2.299 4.640 -4.278 0.000 0.249 252 D C -1.326 174.992 176.300 0.030 0.000 1.213 252 D CA -2.551 51.458 54.000 0.015 0.000 0.870 252 D CB 1.648 42.462 40.800 0.023 0.000 1.076 252 D HN 0.200 nan 8.370 nan 0.000 0.483 253 P HA -0.164 nan 4.420 nan 0.000 0.218 253 P C 1.621 178.936 177.300 0.025 0.000 1.148 253 P CA 0.357 63.465 63.100 0.013 0.000 0.822 253 P CB 0.404 32.097 31.700 -0.011 0.000 0.784 254 L N -0.496 120.740 121.223 0.022 0.000 2.265 254 L HA -0.101 1.673 4.340 -4.278 0.000 0.215 254 L C 2.071 178.972 176.870 0.052 0.000 1.117 254 L CA 1.860 56.716 54.840 0.027 0.000 0.782 254 L CB -1.063 41.007 42.059 0.018 0.000 0.914 254 L HN -0.035 nan 8.230 nan 0.000 0.441 255 K N -1.509 118.935 120.400 0.074 0.000 2.358 255 K HA 0.135 1.888 4.320 -4.278 0.000 0.200 255 K C 0.681 177.400 176.600 0.198 0.000 1.030 255 K CA -0.208 56.151 56.287 0.121 0.000 1.097 255 K CB 0.669 33.230 32.500 0.102 0.000 0.862 255 K HN 0.071 nan 8.250 nan 0.000 0.534 256 R N 1.270 121.844 120.500 0.124 0.000 2.459 256 R HA 0.318 2.091 4.340 -4.278 0.000 0.281 256 R C -0.501 175.729 176.300 -0.116 0.000 1.050 256 R CA -0.244 55.904 56.100 0.080 0.000 1.055 256 R CB 0.799 31.139 30.300 0.067 0.000 1.045 256 R HN 0.037 nan 8.270 nan 0.000 0.495 257 A N 2.634 125.146 122.820 -0.514 0.000 2.587 257 A HA 0.026 1.779 4.320 -4.278 0.000 0.235 257 A C 0.365 177.796 177.584 -0.255 0.000 1.044 257 A CA 0.604 52.200 52.037 -0.736 0.000 0.754 257 A CB -0.149 18.473 19.000 -0.631 0.000 0.968 257 A HN 0.842 nan 8.150 nan 0.000 0.509 258 T N 0.210 114.655 114.554 -0.182 0.000 2.862 258 T HA 0.539 2.322 4.350 -4.278 0.000 0.276 258 T C 1.337 175.979 174.700 -0.096 0.000 0.974 258 T CA -0.382 61.669 62.100 -0.082 0.000 0.966 258 T CB 0.604 69.445 68.868 -0.045 0.000 1.072 258 T HN 0.388 nan 8.240 nan 0.000 0.538 259 I N 0.121 120.659 120.570 -0.055 0.000 2.226 259 I HA -0.097 1.506 4.170 -4.278 0.000 0.245 259 I C 2.681 178.681 176.117 -0.195 0.000 1.100 259 I CA 1.232 62.464 61.300 -0.115 0.000 1.374 259 I CB -0.408 37.582 38.000 -0.017 0.000 1.057 259 I HN 0.635 nan 8.210 nan 0.000 0.413 260 K N 1.411 121.742 120.400 -0.115 0.000 2.044 260 K HA -0.225 1.528 4.320 -4.278 0.000 0.210 260 K C 1.619 178.162 176.600 -0.096 0.000 1.049 260 K CA 1.801 58.023 56.287 -0.108 0.000 0.927 260 K CB -0.429 32.043 32.500 -0.046 0.000 0.713 260 K HN 0.229 nan 8.250 nan 0.000 0.443 261 D N -0.008 120.349 120.400 -0.072 0.000 2.117 261 D HA -0.141 1.932 4.640 -4.278 0.000 0.197 261 D C 2.001 178.293 176.300 -0.013 0.000 0.987 261 D CA 1.369 55.361 54.000 -0.013 0.000 0.829 261 D CB -0.118 40.665 40.800 -0.030 0.000 0.961 261 D HN 0.290 nan 8.370 nan 0.000 0.460 262 I N 0.630 121.117 120.570 -0.139 0.000 2.252 262 I HA -0.214 1.389 4.170 -4.278 0.000 0.245 262 I C 2.476 178.395 176.117 -0.330 0.000 1.102 262 I CA 0.897 62.056 61.300 -0.235 0.000 1.385 262 I CB -0.132 37.608 38.000 -0.432 0.000 1.064 262 I HN -0.127 nan 8.210 nan 0.000 0.414 263 R N 0.703 120.954 120.500 -0.414 0.000 2.127 263 R HA -0.176 1.598 4.340 -4.278 0.000 0.238 263 R C 1.874 178.217 176.300 0.072 0.000 1.134 263 R CA 1.296 57.276 56.100 -0.199 0.000 0.975 263 R CB -0.212 29.859 30.300 -0.382 0.000 0.865 263 R HN 0.481 nan 8.270 nan 0.000 0.447 264 E N -0.693 119.535 120.200 0.047 0.000 2.442 264 E HA -0.042 1.742 4.350 -4.278 0.000 0.195 264 E C 0.203 176.892 176.600 0.148 0.000 1.030 264 E CA -0.091 56.360 56.400 0.085 0.000 0.869 264 E CB 0.109 29.838 29.700 0.049 0.000 0.857 264 E HN 0.285 nan 8.360 nan 0.000 0.505 265 H N 1.748 120.903 119.070 0.142 0.000 2.848 265 H HA -0.004 1.990 4.556 -4.271 0.000 0.341 265 H C 1.043 176.514 175.328 0.238 0.000 1.060 265 H CA 0.522 56.688 56.048 0.197 0.000 1.444 265 H CB 0.930 30.837 29.762 0.241 0.000 1.446 265 H HN 0.082 nan 8.280 nan 0.000 0.583 266 E N 3.635 123.877 120.200 0.069 0.000 2.118 266 E HA -0.219 1.564 4.350 -4.278 0.000 0.195 266 E C 1.907 178.707 176.600 0.335 0.000 0.992 266 E CA 0.888 57.381 56.400 0.156 0.000 0.804 266 E CB -0.173 29.552 29.700 0.041 0.000 0.741 266 E HN 0.764 nan 8.360 nan 0.000 0.458 267 W N 0.491 122.062 121.300 0.452 0.000 2.381 267 W HA -0.199 1.910 4.660 -4.253 0.000 0.301 267 W C 2.138 178.811 176.519 0.256 0.000 1.205 267 W CA 1.376 58.904 57.345 0.304 0.000 1.285 267 W CB -0.489 29.125 29.460 0.256 0.000 1.133 267 W HN 0.032 nan 8.180 nan 0.000 0.521 268 F N 1.466 121.678 119.950 0.436 0.000 2.206 268 F HA -0.062 1.895 4.527 -4.283 0.000 0.298 268 F C 2.209 178.040 175.800 0.050 0.000 1.090 268 F CA 1.967 60.116 58.000 0.247 0.000 1.323 268 F CB -0.496 38.717 39.000 0.354 0.000 1.028 268 F HN -0.291 nan 8.300 nan 0.000 0.492 269 K N 0.217 120.725 120.400 0.180 0.000 2.152 269 K HA -0.176 1.577 4.320 -4.278 0.000 0.206 269 K C 0.598 177.133 176.600 -0.109 0.000 1.048 269 K CA 0.766 57.073 56.287 0.034 0.000 0.933 269 K CB -0.334 32.221 32.500 0.091 0.000 0.721 269 K HN 0.393 nan 8.250 nan 0.000 0.447 270 Q N 1.405 121.108 119.800 -0.163 0.000 2.247 270 Q HA -0.095 1.678 4.340 -4.278 0.000 0.288 270 Q C -0.567 175.293 176.000 -0.233 0.000 1.079 270 Q CA 0.366 56.051 55.803 -0.197 0.000 0.932 270 Q CB 0.429 29.008 28.738 -0.266 0.000 1.133 270 Q HN 0.197 nan 8.270 nan 0.000 0.377 271 D N 0.950 121.259 120.400 -0.152 0.000 2.911 271 D HA -0.216 1.857 4.640 -4.278 0.000 0.227 271 D C -0.465 175.751 176.300 -0.141 0.000 1.164 271 D CA 0.636 54.559 54.000 -0.129 0.000 0.782 271 D CB -0.936 39.783 40.800 -0.134 0.000 1.094 271 D HN 0.327 nan 8.370 nan 0.000 0.425 272 L N 1.288 122.417 121.223 -0.156 0.000 2.369 272 L HA 0.314 2.087 4.340 -4.278 0.000 0.279 272 L C -1.963 174.870 176.870 -0.062 0.000 1.108 272 L CA -1.043 53.698 54.840 -0.165 0.000 0.852 272 L CB 0.336 42.287 42.059 -0.180 0.000 1.169 272 L HN -0.264 nan 8.230 nan 0.000 0.452 273 P HA 0.158 nan 4.420 nan 0.000 0.267 273 P C 0.549 177.845 177.300 -0.007 0.000 1.209 273 P CA -0.042 63.072 63.100 0.024 0.000 0.763 273 P CB 0.651 32.430 31.700 0.131 0.000 0.816 274 S N 2.256 117.998 115.700 0.070 0.000 2.442 274 S HA -0.254 1.649 4.470 -4.278 0.000 0.236 274 S C 1.740 176.381 174.600 0.069 0.000 1.007 274 S CA 1.013 59.262 58.200 0.082 0.000 0.965 274 S CB -1.394 61.858 63.200 0.087 0.000 0.773 274 S HN 0.634 nan 8.310 nan 0.000 0.504 275 Y N 1.303 121.609 120.300 0.011 0.000 2.421 275 Y HA 0.256 2.240 4.550 -4.277 0.000 0.292 275 Y C 1.723 177.576 175.900 -0.078 0.000 1.136 275 Y CA 0.237 58.317 58.100 -0.034 0.000 1.255 275 Y CB -0.554 37.866 38.460 -0.067 0.000 0.991 275 Y HN 0.172 nan 8.280 nan 0.000 0.552 276 L N -0.890 119.854 121.223 -0.799 0.000 2.156 276 L HA -0.007 1.766 4.340 -4.278 0.000 0.208 276 L C -0.125 176.248 176.870 -0.829 0.000 1.095 276 L CA 0.756 55.043 54.840 -0.922 0.000 0.770 276 L CB -0.141 41.364 42.059 -0.922 0.000 0.914 276 L HN 0.160 nan 8.230 nan 0.000 0.439 277 F N 0.311 120.232 119.950 -0.048 0.000 2.686 277 F HA 0.361 2.320 4.527 -4.281 0.000 0.365 277 F C -1.862 173.966 175.800 0.048 0.000 1.196 277 F CA -1.904 56.119 58.000 0.039 0.000 1.198 277 F CB 0.081 39.116 39.000 0.059 0.000 1.454 277 F HN -0.103 nan 8.300 nan 0.000 0.539 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.178 63.100 0.129 0.000 0.800 278 P CB 0.000 31.760 31.700 0.100 0.000 0.726