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 1bkp_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFDKQYNSI IKDIINNGIS DEEFDVRTKW DSDGTPAHTL SVISKQMRFD DATA SEQUENCE NSEVPILTTK KVAWKTAIKE LLWIWQLKSN DVNDLNMMGV HIWDQWKQED DATA SEQUENCE GTIGHAYGFQ LGKKNRSLNG EKVDQVDYLL HQLKNNPSSR RHITMLWNPD DATA SEQUENCE ELDAMALTPC VYETQWYVKH GKLHLEVRAR SNDMALGNPF NVFQYNVLQR DATA SEQUENCE MIAQVTGYEL GEYIFNIGDC HVYTRHIDNL KIQMEREQFE APELWINPEV DATA SEQUENCE KDFYDFTIDD FKLINYKHGD KLLFEVAV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.874 174.700 0.290 0.000 1.109 2 T CA 0.000 62.238 62.100 0.230 0.000 1.349 2 T CB 0.000 69.056 68.868 0.313 0.000 0.612 3 Q N 1.080 121.072 119.800 0.319 0.000 2.890 3 Q HA -0.172 4.508 4.340 0.567 0.000 0.103 3 Q C 0.067 176.366 176.000 0.499 0.000 1.527 3 Q CA 0.299 56.308 55.803 0.343 0.000 0.455 3 Q CB -0.927 27.937 28.738 0.211 0.000 0.640 3 Q HN 0.410 nan 8.270 nan 0.000 0.319 4 F N 3.694 123.856 119.950 0.353 0.000 2.234 4 F HA -0.117 4.747 4.527 0.562 0.000 0.299 4 F C 1.281 177.230 175.800 0.247 0.000 1.087 4 F CA 2.171 60.392 58.000 0.368 0.000 1.340 4 F CB 0.044 39.127 39.000 0.139 0.000 1.031 4 F HN 0.740 nan 8.300 nan 0.000 0.500 5 D N 0.288 120.721 120.400 0.056 0.000 2.144 5 D HA -0.169 4.811 4.640 0.567 0.000 0.199 5 D C 2.210 178.559 176.300 0.081 0.000 0.984 5 D CA 1.120 55.104 54.000 -0.026 0.000 0.834 5 D CB -0.114 40.701 40.800 0.024 0.000 0.955 5 D HN 0.342 nan 8.370 nan 0.000 0.465 6 K N 0.599 121.077 120.400 0.129 0.000 2.062 6 K HA -0.062 4.599 4.320 0.567 0.000 0.205 6 K C 2.225 178.904 176.600 0.131 0.000 1.051 6 K CA 0.657 57.012 56.287 0.114 0.000 0.941 6 K CB -0.150 32.411 32.500 0.103 0.000 0.719 6 K HN 0.281 nan 8.250 nan 0.000 0.440 7 Q N -0.237 119.683 119.800 0.200 0.000 2.079 7 Q HA -0.175 4.505 4.340 0.567 0.000 0.200 7 Q C 2.061 178.199 176.000 0.229 0.000 0.974 7 Q CA 1.377 57.299 55.803 0.199 0.000 0.840 7 Q CB -0.281 28.593 28.738 0.227 0.000 0.898 7 Q HN 0.301 nan 8.270 nan 0.000 0.430 8 Y N 2.110 122.466 120.300 0.093 0.000 2.097 8 Y HA -0.265 4.623 4.550 0.563 0.000 0.282 8 Y C 1.665 177.563 175.900 -0.003 0.000 1.152 8 Y CA 1.914 60.012 58.100 -0.003 0.000 1.136 8 Y CB -0.392 37.874 38.460 -0.325 0.000 0.975 8 Y HN 0.141 nan 8.280 nan 0.000 0.498 9 N N -0.754 118.004 118.700 0.097 0.000 2.094 9 N HA -0.230 4.850 4.740 0.567 0.000 0.191 9 N C 1.881 177.369 175.510 -0.038 0.000 1.023 9 N CA 1.517 54.569 53.050 0.005 0.000 0.857 9 N CB -0.271 38.249 38.487 0.056 0.000 1.013 9 N HN 0.265 nan 8.380 nan 0.000 0.426 10 S N 0.955 116.655 115.700 0.001 0.000 2.368 10 S HA -0.070 4.740 4.470 0.567 0.000 0.225 10 S C 1.991 176.574 174.600 -0.027 0.000 1.030 10 S CA 0.851 59.049 58.200 -0.003 0.000 0.999 10 S CB -0.205 63.005 63.200 0.018 0.000 0.844 10 S HN 0.276 nan 8.310 nan 0.000 0.459 11 I N 1.184 121.728 120.570 -0.043 0.000 2.353 11 I HA -0.123 4.388 4.170 0.567 0.000 0.248 11 I C 1.880 177.931 176.117 -0.110 0.000 1.119 11 I CA 0.755 62.020 61.300 -0.057 0.000 1.417 11 I CB -0.337 37.643 38.000 -0.032 0.000 1.078 11 I HN 0.246 nan 8.210 nan 0.000 0.421 12 I N 1.202 121.645 120.570 -0.211 0.000 2.226 12 I HA -0.279 4.231 4.170 0.567 0.000 0.245 12 I C 2.523 178.588 176.117 -0.086 0.000 1.100 12 I CA 1.585 62.764 61.300 -0.202 0.000 1.374 12 I CB -1.132 36.689 38.000 -0.299 0.000 1.057 12 I HN 0.282 nan 8.210 nan 0.000 0.413 13 K N 0.846 121.208 120.400 -0.063 0.000 2.147 13 K HA -0.242 4.418 4.320 0.567 0.000 0.205 13 K C 1.794 178.384 176.600 -0.016 0.000 1.049 13 K CA 1.753 58.025 56.287 -0.025 0.000 0.936 13 K CB -0.049 32.442 32.500 -0.015 0.000 0.722 13 K HN 0.134 nan 8.250 nan 0.000 0.446 14 D N 0.448 120.836 120.400 -0.020 0.000 2.144 14 D HA -0.102 4.878 4.640 0.567 0.000 0.200 14 D C 1.747 178.045 176.300 -0.003 0.000 0.978 14 D CA 1.083 55.078 54.000 -0.009 0.000 0.833 14 D CB 0.082 40.877 40.800 -0.009 0.000 0.961 14 D HN 0.281 nan 8.370 nan 0.000 0.470 15 I N 0.034 120.599 120.570 -0.008 0.000 2.252 15 I HA -0.192 4.318 4.170 0.567 0.000 0.245 15 I C 2.349 178.476 176.117 0.016 0.000 1.102 15 I CA 0.646 61.950 61.300 0.006 0.000 1.385 15 I CB -0.156 37.846 38.000 0.003 0.000 1.064 15 I HN 0.069 nan 8.210 nan 0.000 0.414 16 I N 0.919 121.497 120.570 0.013 0.000 2.226 16 I HA -0.298 4.213 4.170 0.567 0.000 0.245 16 I C 1.923 178.051 176.117 0.019 0.000 1.100 16 I CA 1.898 63.212 61.300 0.024 0.000 1.374 16 I CB -0.356 37.658 38.000 0.023 0.000 1.057 16 I HN 0.312 nan 8.210 nan 0.000 0.413 17 N N 0.234 118.941 118.700 0.011 0.000 2.290 17 N HA -0.043 5.037 4.740 0.567 0.000 0.179 17 N C 0.927 176.442 175.510 0.008 0.000 1.016 17 N CA 0.774 53.829 53.050 0.009 0.000 0.871 17 N CB 0.185 38.675 38.487 0.005 0.000 0.987 17 N HN 0.251 nan 8.380 nan 0.000 0.431 18 N N -0.179 118.526 118.700 0.008 0.000 2.170 18 N HA 0.108 5.188 4.740 0.567 0.000 0.222 18 N C 0.265 175.782 175.510 0.012 0.000 1.218 18 N CA -0.025 53.029 53.050 0.008 0.000 0.889 18 N CB 0.783 39.274 38.487 0.005 0.000 1.083 18 N HN 0.051 nan 8.380 nan 0.000 0.520 19 G N 0.871 109.681 108.800 0.017 0.000 2.614 19 G HA2 0.381 4.681 3.960 0.567 0.000 0.239 19 G HA3 0.381 4.681 3.960 0.567 0.000 0.239 19 G C -0.183 174.729 174.900 0.021 0.000 1.240 19 G CA -0.107 45.007 45.100 0.023 0.000 0.842 19 G HN 0.060 nan 8.290 nan 0.000 0.584 20 I N 0.289 120.875 120.570 0.026 0.000 2.377 20 I HA 0.271 4.781 4.170 0.567 0.000 0.293 20 I C 0.706 176.838 176.117 0.025 0.000 0.987 20 I CA -0.197 61.115 61.300 0.019 0.000 1.185 20 I CB 1.881 39.895 38.000 0.024 0.000 1.341 20 I HN 0.402 nan 8.210 nan 0.000 0.455 21 S N 2.889 118.592 115.700 0.006 0.000 2.580 21 S HA 0.151 4.961 4.470 0.567 0.000 0.274 21 S C 0.503 175.109 174.600 0.011 0.000 1.329 21 S CA -0.580 57.625 58.200 0.007 0.000 1.036 21 S CB 0.456 63.637 63.200 -0.031 0.000 0.919 21 S HN 0.684 nan 8.310 nan 0.000 0.515 22 D N 2.267 122.713 120.400 0.077 0.000 2.358 22 D HA 0.099 5.079 4.640 0.567 0.000 0.224 22 D C 0.876 177.213 176.300 0.062 0.000 1.123 22 D CA -0.048 54.061 54.000 0.182 0.000 0.833 22 D CB -0.226 40.779 40.800 0.342 0.000 0.946 22 D HN 0.698 nan 8.370 nan 0.000 0.505 23 E N 0.862 120.937 120.200 -0.208 0.000 2.219 23 E HA -0.253 4.437 4.350 0.567 0.000 0.198 23 E C 1.710 178.147 176.600 -0.272 0.000 0.998 23 E CA 1.386 57.489 56.400 -0.494 0.000 0.818 23 E CB -0.074 29.398 29.700 -0.379 0.000 0.741 23 E HN 0.699 nan 8.360 nan 0.000 0.477 24 E N 0.143 120.151 120.200 -0.319 0.000 2.265 24 E HA -0.153 4.537 4.350 0.567 0.000 0.196 24 E C 0.002 176.378 176.600 -0.373 0.000 0.996 24 E CA 0.537 56.682 56.400 -0.424 0.000 0.832 24 E CB -0.087 29.215 29.700 -0.664 0.000 0.756 24 E HN 0.060 nan 8.360 nan 0.000 0.491 25 F N 1.503 121.468 119.950 0.025 0.000 2.440 25 F HA 0.275 5.137 4.527 0.557 0.000 0.328 25 F C 0.260 176.116 175.800 0.093 0.000 1.070 25 F CA -1.590 56.440 58.000 0.050 0.000 1.011 25 F CB 0.973 40.000 39.000 0.045 0.000 1.226 25 F HN -0.232 nan 8.300 nan 0.000 0.491 26 D N 2.084 122.660 120.400 0.293 0.000 2.517 26 D HA 0.198 5.178 4.640 0.567 0.000 0.220 26 D C -0.123 176.256 176.300 0.132 0.000 1.158 26 D CA 0.052 54.160 54.000 0.180 0.000 0.992 26 D CB 0.128 40.997 40.800 0.115 0.000 1.058 26 D HN 0.298 nan 8.370 nan 0.000 0.516 27 V N 0.993 120.992 119.914 0.141 0.000 2.872 27 V HA 0.135 4.595 4.120 0.567 0.000 0.307 27 V C 1.090 177.158 176.094 -0.043 0.000 1.072 27 V CA -0.306 62.004 62.300 0.017 0.000 1.148 27 V CB 0.974 32.757 31.823 -0.066 0.000 0.954 27 V HN 0.329 nan 8.190 nan 0.000 0.490 28 R N 1.632 122.099 120.500 -0.055 0.000 2.334 28 R HA 0.232 4.912 4.340 0.567 0.000 0.216 28 R C 0.685 176.929 176.300 -0.093 0.000 0.905 28 R CA 0.424 56.489 56.100 -0.058 0.000 1.064 28 R CB -1.498 28.780 30.300 -0.037 0.000 1.046 28 R HN 0.876 nan 8.270 nan 0.000 0.508 29 T N -0.433 114.041 114.554 -0.134 0.000 2.875 29 T HA 0.531 5.221 4.350 0.567 0.000 0.284 29 T C -0.302 174.215 174.700 -0.305 0.000 0.995 29 T CA -0.955 61.024 62.100 -0.201 0.000 1.060 29 T CB 1.786 70.540 68.868 -0.191 0.000 0.967 29 T HN 0.354 nan 8.240 nan 0.000 0.476 30 K N 1.185 121.394 120.400 -0.318 0.000 2.395 30 K HA 0.464 5.124 4.320 0.567 0.000 0.247 30 K C -1.335 175.025 176.600 -0.400 0.000 0.973 30 K CA -1.214 54.877 56.287 -0.326 0.000 0.828 30 K CB 1.623 34.040 32.500 -0.138 0.000 1.272 30 K HN 0.625 nan 8.250 nan 0.000 0.439 31 W N 2.757 124.020 121.300 -0.061 0.000 2.216 31 W HA 0.022 5.095 4.660 0.688 0.000 0.326 31 W C 1.295 177.789 176.519 -0.041 0.000 1.319 31 W CA -0.156 57.154 57.345 -0.057 0.000 1.213 31 W CB 0.779 30.221 29.460 -0.031 0.000 1.171 31 W HN 0.794 nan 8.180 nan 0.000 0.557 32 D N 0.063 120.573 120.400 0.184 0.000 2.277 32 D HA -0.176 4.804 4.640 0.567 0.000 0.208 32 D C 1.740 178.103 176.300 0.105 0.000 0.962 32 D CA 1.335 55.393 54.000 0.096 0.000 0.865 32 D CB -0.495 40.334 40.800 0.048 0.000 0.939 32 D HN 0.396 nan 8.370 nan 0.000 0.510 33 S N 1.041 116.826 115.700 0.140 0.000 2.423 33 S HA -0.160 4.650 4.470 0.567 0.000 0.231 33 S C 1.039 175.686 174.600 0.079 0.000 1.014 33 S CA 1.328 59.580 58.200 0.087 0.000 0.965 33 S CB -0.134 63.104 63.200 0.062 0.000 0.785 33 S HN 0.402 nan 8.310 nan 0.000 0.495 34 D N -1.858 118.613 120.400 0.119 0.000 2.563 34 D HA 0.281 5.261 4.640 0.567 0.000 0.256 34 D C 1.190 177.548 176.300 0.096 0.000 1.400 34 D CA 0.261 54.318 54.000 0.094 0.000 0.800 34 D CB -0.407 40.442 40.800 0.082 0.000 1.145 34 D HN 0.444 nan 8.370 nan 0.000 0.501 35 G N 0.812 109.669 108.800 0.095 0.000 2.228 35 G HA2 -0.336 3.965 3.960 0.567 0.000 0.270 35 G HA3 -0.336 3.965 3.960 0.567 0.000 0.270 35 G C 0.668 175.609 174.900 0.068 0.000 0.976 35 G CA 1.111 46.247 45.100 0.059 0.000 0.636 35 G HN 0.966 nan 8.290 nan 0.000 0.542 36 T N 0.238 114.873 114.554 0.135 0.000 2.898 36 T HA 0.544 5.234 4.350 0.567 0.000 0.301 36 T C -1.690 173.066 174.700 0.092 0.000 1.049 36 T CA -0.744 61.444 62.100 0.147 0.000 1.095 36 T CB 1.915 70.907 68.868 0.207 0.000 0.976 36 T HN 0.275 nan 8.240 nan 0.000 0.539 37 P HA 0.247 nan 4.420 nan 0.000 0.267 37 P C -0.802 176.348 177.300 -0.251 0.000 1.205 37 P CA -0.323 62.684 63.100 -0.155 0.000 0.765 37 P CB 0.389 32.019 31.700 -0.118 0.000 0.828 38 A N 4.690 127.189 122.820 -0.536 0.000 2.391 38 A HA 0.334 4.994 4.320 0.567 0.000 0.316 38 A C 0.135 177.559 177.584 -0.266 0.000 1.381 38 A CA -0.463 51.168 52.037 -0.677 0.000 0.998 38 A CB -0.372 17.767 19.000 -1.435 0.000 1.147 38 A HN 0.571 nan 8.150 nan 0.000 0.545 39 H N 1.244 120.437 119.070 0.205 0.000 2.488 39 H HA 0.597 5.505 4.556 0.586 0.000 0.347 39 H C 0.638 176.024 175.328 0.097 0.000 1.174 39 H CA 0.637 56.767 56.048 0.137 0.000 1.307 39 H CB 1.850 31.693 29.762 0.135 0.000 1.517 39 H HN 0.737 nan 8.280 nan 0.000 0.554 40 T N -0.621 113.983 114.554 0.084 0.000 2.907 40 T HA 0.636 5.326 4.350 0.567 0.000 0.290 40 T C -0.250 174.471 174.700 0.035 0.000 1.066 40 T CA -1.041 61.023 62.100 -0.059 0.000 1.012 40 T CB 1.226 69.904 68.868 -0.316 0.000 1.184 40 T HN 0.286 nan 8.240 nan 0.000 0.522 41 L N 2.118 123.365 121.223 0.039 0.000 2.329 41 L HA 0.718 5.398 4.340 0.567 0.000 0.279 41 L C 0.183 177.087 176.870 0.057 0.000 1.014 41 L CA -0.795 54.076 54.840 0.051 0.000 0.814 41 L CB 1.970 44.063 42.059 0.057 0.000 1.257 41 L HN 1.071 nan 8.230 nan 0.000 0.424 42 S N 1.863 117.598 115.700 0.058 0.000 2.661 42 S HA 0.855 5.665 4.470 0.567 0.000 0.285 42 S C -0.975 173.659 174.600 0.056 0.000 1.138 42 S CA -0.778 57.468 58.200 0.076 0.000 0.855 42 S CB 2.568 65.818 63.200 0.084 0.000 1.136 42 S HN 0.276 nan 8.310 nan 0.000 0.484 43 V N 0.641 120.589 119.914 0.057 0.000 3.114 43 V HA 0.601 5.061 4.120 0.567 0.000 0.308 43 V C -1.441 174.680 176.094 0.045 0.000 1.168 43 V CA -0.965 61.359 62.300 0.041 0.000 1.015 43 V CB 2.086 33.927 31.823 0.029 0.000 1.050 43 V HN 0.962 nan 8.190 nan 0.000 0.433 44 I N 2.228 122.818 120.570 0.033 0.000 2.441 44 I HA 0.508 5.018 4.170 0.567 0.000 0.295 44 I C 0.018 176.148 176.117 0.022 0.000 0.994 44 I CA -0.419 60.898 61.300 0.030 0.000 1.144 44 I CB 1.833 39.846 38.000 0.021 0.000 1.314 44 I HN 0.740 nan 8.210 nan 0.000 0.445 45 S N 4.134 119.847 115.700 0.022 0.000 3.590 45 S HA -0.112 4.698 4.470 0.567 0.000 0.527 45 S C -0.658 173.950 174.600 0.013 0.000 0.745 45 S CA 0.366 58.573 58.200 0.011 0.000 1.392 45 S CB -0.722 62.477 63.200 -0.001 0.000 0.906 45 S HN 0.578 nan 8.310 nan 0.000 0.760 46 K N 2.328 122.745 120.400 0.028 0.000 2.340 46 K HA 0.594 5.254 4.320 0.567 0.000 0.244 46 K C -0.042 176.581 176.600 0.037 0.000 0.973 46 K CA -0.733 55.574 56.287 0.034 0.000 0.828 46 K CB 1.829 34.361 32.500 0.054 0.000 1.226 46 K HN 0.725 nan 8.250 nan 0.000 0.437 47 Q N 1.596 121.411 119.800 0.024 0.000 2.315 47 Q HA 0.484 5.164 4.340 0.567 0.000 0.273 47 Q C -1.498 174.495 176.000 -0.011 0.000 1.053 47 Q CA -0.463 55.343 55.803 0.005 0.000 0.817 47 Q CB 2.048 30.760 28.738 -0.043 0.000 1.326 47 Q HN 0.535 nan 8.270 nan 0.000 0.423 48 M N 2.603 122.192 119.600 -0.017 0.000 2.393 48 M HA 0.585 5.405 4.480 0.567 0.000 0.316 48 M C -0.964 175.123 176.300 -0.355 0.000 1.087 48 M CA -0.481 54.723 55.300 -0.160 0.000 0.937 48 M CB 2.325 34.927 32.600 0.004 0.000 1.668 48 M HN 0.475 nan 8.290 nan 0.000 0.438 49 R N 2.000 122.129 120.500 -0.618 0.000 2.628 49 R HA 0.738 5.419 4.340 0.567 0.000 0.288 49 R C -1.810 174.058 176.300 -0.719 0.000 0.980 49 R CA -0.499 55.312 56.100 -0.481 0.000 0.891 49 R CB 2.192 32.344 30.300 -0.245 0.000 1.188 49 R HN 0.489 nan 8.270 nan 0.000 0.450 50 F N 0.311 120.286 119.950 0.040 0.000 2.588 50 F HA 0.199 5.064 4.527 0.564 0.000 0.314 50 F C 0.838 176.697 175.800 0.098 0.000 1.069 50 F CA -0.922 57.136 58.000 0.095 0.000 0.931 50 F CB 1.635 40.730 39.000 0.157 0.000 1.260 50 F HN 0.565 nan 8.300 nan 0.000 0.465 51 D N -1.079 119.472 120.400 0.253 0.000 2.339 51 D HA 0.033 5.013 4.640 0.567 0.000 0.217 51 D C 0.235 176.622 176.300 0.146 0.000 1.050 51 D CA 0.238 54.337 54.000 0.165 0.000 0.856 51 D CB -0.189 40.680 40.800 0.115 0.000 0.922 51 D HN 0.484 nan 8.370 nan 0.000 0.518 52 N N -0.607 118.199 118.700 0.178 0.000 2.850 52 N HA -0.185 4.895 4.740 0.567 0.000 0.249 52 N C 0.677 176.224 175.510 0.062 0.000 1.060 52 N CA 1.035 54.138 53.050 0.089 0.000 0.825 52 N CB -1.712 36.800 38.487 0.041 0.000 1.132 52 N HN 0.456 nan 8.380 nan 0.000 0.564 53 S N -1.521 114.231 115.700 0.086 0.000 2.527 53 S HA 0.148 4.958 4.470 0.567 0.000 0.222 53 S C 0.482 175.120 174.600 0.064 0.000 0.985 53 S CA 0.342 58.583 58.200 0.068 0.000 0.921 53 S CB 0.826 64.072 63.200 0.077 0.000 0.772 53 S HN 0.365 nan 8.310 nan 0.000 0.529 54 E N 0.075 120.318 120.200 0.071 0.000 2.383 54 E HA 0.461 5.151 4.350 0.567 0.000 0.275 54 E C -1.612 174.987 176.600 -0.001 0.000 0.918 54 E CA -0.887 55.544 56.400 0.052 0.000 0.764 54 E CB 2.760 32.515 29.700 0.092 0.000 1.252 54 E HN 0.062 nan 8.360 nan 0.000 0.449 55 V N 3.347 123.247 119.914 -0.023 0.000 2.479 55 V HA 0.200 4.660 4.120 0.567 0.000 0.281 55 V C -2.229 173.814 176.094 -0.084 0.000 1.031 55 V CA -1.390 60.870 62.300 -0.066 0.000 1.038 55 V CB 0.645 32.454 31.823 -0.023 0.000 0.981 55 V HN 0.491 nan 8.190 nan 0.000 0.478 56 P HA 0.307 nan 4.420 nan 0.000 0.263 56 P C -0.591 176.692 177.300 -0.028 0.000 1.601 56 P CA 0.361 63.209 63.100 -0.419 0.000 1.161 56 P CB 0.207 31.172 31.700 -1.225 0.000 1.730 57 I N 3.301 123.986 120.570 0.192 0.000 2.722 57 I HA 0.277 4.787 4.170 0.567 0.000 0.295 57 I C -0.995 175.242 176.117 0.200 0.000 1.161 57 I CA -1.547 59.866 61.300 0.188 0.000 1.032 57 I CB 2.416 40.298 38.000 -0.197 0.000 1.244 57 I HN -0.057 nan 8.210 nan 0.000 0.421 58 L N 5.302 126.584 121.223 0.098 0.000 2.380 58 L HA 0.330 5.010 4.340 0.567 0.000 0.273 58 L C 1.242 178.205 176.870 0.154 0.000 1.138 58 L CA 0.647 55.444 54.840 -0.071 0.000 0.832 58 L CB 1.358 43.240 42.059 -0.295 0.000 1.124 58 L HN 0.772 nan 8.230 nan 0.000 0.454 59 T N -3.654 111.001 114.554 0.169 0.000 3.023 59 T HA -0.004 4.686 4.350 0.567 0.000 0.253 59 T C 1.217 176.061 174.700 0.240 0.000 1.038 59 T CA 0.447 62.728 62.100 0.302 0.000 0.962 59 T CB -0.254 68.851 68.868 0.395 0.000 1.018 59 T HN 0.641 nan 8.240 nan 0.000 0.521 60 T N 0.230 114.858 114.554 0.123 0.000 3.118 60 T HA 0.203 4.893 4.350 0.567 0.000 0.260 60 T C 0.488 175.262 174.700 0.123 0.000 1.139 60 T CA -0.036 62.131 62.100 0.113 0.000 1.085 60 T CB -0.433 68.480 68.868 0.074 0.000 0.934 60 T HN 0.794 nan 8.240 nan 0.000 0.518 61 K N -0.239 120.227 120.400 0.110 0.000 2.555 61 K HA 0.473 5.133 4.320 0.567 0.000 0.279 61 K C -1.551 175.057 176.600 0.013 0.000 0.986 61 K CA -1.231 55.113 56.287 0.095 0.000 0.880 61 K CB 1.645 34.212 32.500 0.112 0.000 1.474 61 K HN -0.073 nan 8.250 nan 0.000 0.433 62 K N 1.934 122.238 120.400 -0.160 0.000 2.297 62 K HA 0.201 4.861 4.320 0.567 0.000 0.286 62 K C -0.755 175.826 176.600 -0.031 0.000 1.053 62 K CA -0.593 55.452 56.287 -0.404 0.000 0.940 62 K CB 1.081 33.118 32.500 -0.771 0.000 1.019 62 K HN 0.444 nan 8.250 nan 0.000 0.475 63 V N 3.220 123.223 119.914 0.148 0.000 2.644 63 V HA 0.277 4.737 4.120 0.567 0.000 0.295 63 V C 0.239 176.438 176.094 0.175 0.000 1.053 63 V CA -0.632 61.743 62.300 0.125 0.000 0.987 63 V CB 1.403 33.237 31.823 0.018 0.000 1.006 63 V HN 0.930 nan 8.190 nan 0.000 0.472 64 A N 5.454 128.394 122.820 0.200 0.000 3.004 64 A HA 0.176 4.836 4.320 0.567 0.000 0.286 64 A C 1.065 178.706 177.584 0.096 0.000 1.632 64 A CA -0.520 51.610 52.037 0.155 0.000 1.339 64 A CB -0.510 18.615 19.000 0.207 0.000 1.136 64 A HN 1.060 nan 8.150 nan 0.000 0.577 65 W N 1.770 122.999 121.300 -0.117 0.000 2.363 65 W HA -0.164 4.835 4.660 0.565 0.000 0.296 65 W C 1.091 177.607 176.519 -0.004 0.000 1.212 65 W CA 1.334 58.528 57.345 -0.252 0.000 1.260 65 W CB -0.533 28.570 29.460 -0.595 0.000 1.131 65 W HN 0.550 nan 8.180 nan 0.000 0.530 66 K N 0.585 120.455 120.400 -0.883 0.000 2.025 66 K HA -0.112 4.548 4.320 0.567 0.000 0.207 66 K C 2.237 178.671 176.600 -0.277 0.000 1.049 66 K CA 2.383 58.213 56.287 -0.762 0.000 0.933 66 K CB -0.295 31.613 32.500 -0.985 0.000 0.714 66 K HN -0.027 nan 8.250 nan 0.000 0.438 67 T N 0.923 115.395 114.554 -0.136 0.000 2.746 67 T HA -0.146 4.544 4.350 0.567 0.000 0.267 67 T C 1.835 176.601 174.700 0.111 0.000 1.039 67 T CA 1.271 63.408 62.100 0.062 0.000 1.142 67 T CB -0.272 68.733 68.868 0.229 0.000 0.866 67 T HN 0.351 nan 8.240 nan 0.000 0.444 68 A N 1.280 124.060 122.820 -0.068 0.000 1.917 68 A HA -0.100 4.560 4.320 0.567 0.000 0.219 68 A C 2.273 179.711 177.584 -0.242 0.000 1.182 68 A CA 1.501 53.207 52.037 -0.552 0.000 0.633 68 A CB -0.822 17.780 19.000 -0.663 0.000 0.819 68 A HN 0.557 nan 8.150 nan 0.000 0.448 69 I N -1.014 119.457 120.570 -0.165 0.000 2.439 69 I HA -0.213 4.297 4.170 0.567 0.000 0.251 69 I C 2.434 178.451 176.117 -0.166 0.000 1.139 69 I CA 1.289 62.427 61.300 -0.270 0.000 1.438 69 I CB -0.250 37.508 38.000 -0.404 0.000 1.085 69 I HN 0.286 nan 8.210 nan 0.000 0.427 70 K N 0.678 121.031 120.400 -0.079 0.000 2.026 70 K HA -0.235 4.426 4.320 0.567 0.000 0.208 70 K C 2.093 178.732 176.600 0.065 0.000 1.048 70 K CA 1.553 57.831 56.287 -0.015 0.000 0.929 70 K CB -0.181 32.303 32.500 -0.027 0.000 0.713 70 K HN 0.276 nan 8.250 nan 0.000 0.439 71 E N 0.947 121.222 120.200 0.125 0.000 2.077 71 E HA -0.222 4.468 4.350 0.567 0.000 0.193 71 E C 2.068 178.831 176.600 0.271 0.000 0.989 71 E CA 0.863 57.421 56.400 0.264 0.000 0.800 71 E CB 0.003 29.976 29.700 0.454 0.000 0.746 71 E HN 0.104 nan 8.360 nan 0.000 0.452 72 L N 0.965 122.258 121.223 0.117 0.000 2.012 72 L HA -0.211 4.469 4.340 0.567 0.000 0.210 72 L C 2.200 179.161 176.870 0.152 0.000 1.073 72 L CA 1.601 56.484 54.840 0.072 0.000 0.748 72 L CB -0.363 41.573 42.059 -0.205 0.000 0.891 72 L HN 0.222 nan 8.230 nan 0.000 0.431 73 L N -2.206 119.061 121.223 0.074 0.000 2.046 73 L HA -0.239 4.441 4.340 0.567 0.000 0.208 73 L C 2.398 179.384 176.870 0.193 0.000 1.077 73 L CA 1.605 56.501 54.840 0.093 0.000 0.747 73 L CB -0.868 41.219 42.059 0.047 0.000 0.896 73 L HN 0.536 nan 8.230 nan 0.000 0.432 74 W N 1.231 122.527 121.300 -0.007 0.000 2.363 74 W HA -0.187 4.810 4.660 0.562 0.000 0.296 74 W C 2.157 178.663 176.519 -0.021 0.000 1.212 74 W CA 1.471 58.789 57.345 -0.045 0.000 1.260 74 W CB -0.153 29.219 29.460 -0.146 0.000 1.131 74 W HN -0.006 nan 8.180 nan 0.000 0.530 75 I N -1.436 119.113 120.570 -0.036 0.000 2.235 75 I HA -0.198 4.312 4.170 0.567 0.000 0.241 75 I C 1.922 177.963 176.117 -0.126 0.000 1.085 75 I CA 1.384 62.556 61.300 -0.213 0.000 1.378 75 I CB -0.748 37.274 38.000 0.038 0.000 1.076 75 I HN -0.059 nan 8.210 nan 0.000 0.415 76 W N 0.474 121.804 121.300 0.050 0.000 2.576 76 W HA 0.018 5.016 4.660 0.563 0.000 0.275 76 W C 2.670 179.343 176.519 0.255 0.000 1.241 76 W CA 0.543 57.980 57.345 0.154 0.000 1.328 76 W CB -0.039 29.552 29.460 0.217 0.000 1.092 76 W HN 0.094 nan 8.180 nan 0.000 0.586 77 Q N -0.113 119.899 119.800 0.353 0.000 2.274 77 Q HA 0.008 4.688 4.340 0.567 0.000 0.198 77 Q C 2.025 178.186 176.000 0.269 0.000 0.955 77 Q CA 0.688 56.646 55.803 0.259 0.000 0.859 77 Q CB -0.279 28.431 28.738 -0.047 0.000 0.956 77 Q HN 0.199 nan 8.270 nan 0.000 0.516 78 L N 0.753 122.070 121.223 0.157 0.000 2.291 78 L HA -0.005 4.675 4.340 0.567 0.000 0.214 78 L C 0.337 177.222 176.870 0.025 0.000 1.120 78 L CA 0.689 55.595 54.840 0.110 0.000 0.799 78 L CB -0.256 41.870 42.059 0.112 0.000 0.925 78 L HN 0.237 nan 8.230 nan 0.000 0.446 79 K N 0.669 121.043 120.400 -0.045 0.000 3.148 79 K HA -0.173 4.487 4.320 0.567 0.000 0.267 79 K C 0.168 176.631 176.600 -0.229 0.000 0.996 79 K CA 0.364 56.555 56.287 -0.159 0.000 0.737 79 K CB -1.403 31.039 32.500 -0.096 0.000 1.308 79 K HN 0.286 nan 8.250 nan 0.000 0.470 80 S N 0.836 116.305 115.700 -0.384 0.000 2.549 80 S HA 0.446 5.256 4.470 0.567 0.000 0.297 80 S C 0.677 174.934 174.600 -0.571 0.000 1.115 80 S CA -0.594 57.411 58.200 -0.326 0.000 1.059 80 S CB 0.837 63.972 63.200 -0.109 0.000 1.046 80 S HN 0.407 nan 8.310 nan 0.000 0.506 81 N N 2.145 120.745 118.700 -0.167 0.000 2.204 81 N HA 0.123 5.203 4.740 0.567 0.000 0.219 81 N C -0.850 174.792 175.510 0.219 0.000 1.151 81 N CA -0.320 52.692 53.050 -0.063 0.000 0.867 81 N CB 0.107 38.633 38.487 0.065 0.000 1.043 81 N HN 0.475 nan 8.380 nan 0.000 0.516 82 D N 0.803 121.386 120.400 0.306 0.000 2.396 82 D HA 0.151 5.131 4.640 0.567 0.000 0.225 82 D C 1.061 177.583 176.300 0.370 0.000 1.121 82 D CA -0.500 53.681 54.000 0.302 0.000 0.853 82 D CB 1.767 42.693 40.800 0.210 0.000 1.043 82 D HN -0.189 nan 8.370 nan 0.000 0.500 83 V N 4.333 124.383 119.914 0.228 0.000 2.720 83 V HA -0.206 4.254 4.120 0.567 0.000 0.256 83 V C 2.072 178.106 176.094 -0.101 0.000 1.082 83 V CA 1.078 63.363 62.300 -0.024 0.000 1.101 83 V CB -0.486 31.364 31.823 0.044 0.000 0.693 83 V HN 0.600 nan 8.190 nan 0.000 0.479 84 N N 0.581 119.286 118.700 0.009 0.000 2.223 84 N HA -0.170 4.910 4.740 0.567 0.000 0.185 84 N C 1.437 176.918 175.510 -0.048 0.000 1.016 84 N CA 1.604 54.646 53.050 -0.014 0.000 0.863 84 N CB -0.253 38.254 38.487 0.033 0.000 0.983 84 N HN 0.509 nan 8.380 nan 0.000 0.429 85 D N 0.753 121.152 120.400 -0.002 0.000 2.178 85 D HA -0.080 4.900 4.640 0.567 0.000 0.202 85 D C 2.012 178.209 176.300 -0.171 0.000 0.974 85 D CA 0.306 54.310 54.000 0.006 0.000 0.841 85 D CB -0.149 40.767 40.800 0.194 0.000 0.953 85 D HN 0.132 nan 8.370 nan 0.000 0.478 86 L N 1.104 122.051 121.223 -0.461 0.000 2.131 86 L HA -0.018 4.662 4.340 0.567 0.000 0.206 86 L C 1.596 178.207 176.870 -0.432 0.000 1.087 86 L CA 1.248 55.693 54.840 -0.658 0.000 0.767 86 L CB -0.532 40.756 42.059 -1.286 0.000 0.917 86 L HN -0.132 nan 8.230 nan 0.000 0.441 87 N N -0.471 118.002 118.700 -0.378 0.000 2.104 87 N HA -0.189 4.891 4.740 0.567 0.000 0.190 87 N C 1.776 177.149 175.510 -0.228 0.000 1.024 87 N CA 1.709 54.519 53.050 -0.399 0.000 0.853 87 N CB -0.287 38.058 38.487 -0.235 0.000 1.008 87 N HN 0.391 nan 8.380 nan 0.000 0.424 88 M N -0.328 119.190 119.600 -0.136 0.000 2.446 88 M HA -0.038 4.782 4.480 0.567 0.000 0.263 88 M C 1.260 177.521 176.300 -0.066 0.000 1.066 88 M CA 1.026 56.286 55.300 -0.067 0.000 1.087 88 M CB -0.239 32.342 32.600 -0.032 0.000 1.406 88 M HN 0.116 nan 8.290 nan 0.000 0.459 89 M N -0.854 118.682 119.600 -0.108 0.000 2.495 89 M HA 0.176 4.996 4.480 0.567 0.000 0.237 89 M C 0.966 177.214 176.300 -0.087 0.000 1.131 89 M CA 0.202 55.454 55.300 -0.081 0.000 1.032 89 M CB 0.421 32.966 32.600 -0.091 0.000 1.513 89 M HN 0.484 nan 8.290 nan 0.000 0.488 90 G N 1.059 109.791 108.800 -0.113 0.000 2.137 90 G HA2 -0.190 4.110 3.960 0.567 0.000 0.237 90 G HA3 -0.190 4.110 3.960 0.567 0.000 0.237 90 G C -0.162 174.666 174.900 -0.121 0.000 1.002 90 G CA -0.239 44.815 45.100 -0.076 0.000 0.702 90 G HN 0.330 nan 8.290 nan 0.000 0.515 91 V N 0.961 120.721 119.914 -0.257 0.000 2.435 91 V HA 0.566 5.026 4.120 0.567 0.000 0.290 91 V C 0.832 176.681 176.094 -0.409 0.000 1.030 91 V CA -0.707 61.467 62.300 -0.211 0.000 0.881 91 V CB 1.597 33.337 31.823 -0.139 0.000 0.983 91 V HN 0.372 nan 8.190 nan 0.000 0.445 92 H N 4.352 123.430 119.070 0.014 0.000 3.058 92 H HA 0.194 5.089 4.556 0.565 0.000 0.266 92 H C 1.869 177.244 175.328 0.078 0.000 1.135 92 H CA 0.465 56.533 56.048 0.032 0.000 1.174 92 H CB 0.843 30.614 29.762 0.015 0.000 1.581 92 H HN 0.762 nan 8.280 nan 0.000 0.553 93 I N -2.152 118.523 120.570 0.175 0.000 2.700 93 I HA -0.151 4.359 4.170 0.567 0.000 0.261 93 I C 1.049 177.258 176.117 0.153 0.000 1.219 93 I CA 1.196 62.567 61.300 0.118 0.000 1.463 93 I CB -0.322 37.691 38.000 0.023 0.000 1.092 93 I HN -0.018 nan 8.210 nan 0.000 0.452 94 W N 1.656 122.966 121.300 0.016 0.000 3.316 94 W HA 0.201 5.214 4.660 0.588 0.000 0.327 94 W C 1.516 178.143 176.519 0.181 0.000 1.232 94 W CA -0.329 57.092 57.345 0.127 0.000 1.805 94 W CB -0.363 29.079 29.460 -0.029 0.000 1.090 94 W HN 0.089 nan 8.180 nan 0.000 0.654 95 D N -0.106 120.470 120.400 0.294 0.000 2.149 95 D HA -0.247 4.733 4.640 0.567 0.000 0.198 95 D C 1.893 178.278 176.300 0.142 0.000 0.990 95 D CA 1.358 55.480 54.000 0.204 0.000 0.839 95 D CB -0.367 40.539 40.800 0.176 0.000 0.948 95 D HN 0.288 nan 8.370 nan 0.000 0.460 96 Q N -1.224 118.615 119.800 0.065 0.000 2.291 96 Q HA -0.136 4.544 4.340 0.567 0.000 0.206 96 Q C 0.957 176.806 176.000 -0.251 0.000 0.976 96 Q CA 0.999 56.701 55.803 -0.169 0.000 0.875 96 Q CB -0.034 28.490 28.738 -0.357 0.000 0.927 96 Q HN 0.417 nan 8.270 nan 0.000 0.450 97 W N 1.214 122.584 121.300 0.117 0.000 3.220 97 W HA 0.145 5.129 4.660 0.541 0.000 0.328 97 W C 0.033 176.650 176.519 0.163 0.000 1.205 97 W CA -0.619 56.815 57.345 0.149 0.000 1.773 97 W CB 0.450 30.044 29.460 0.223 0.000 1.086 97 W HN -0.074 nan 8.180 nan 0.000 0.622 98 K N 1.597 122.194 120.400 0.329 0.000 2.451 98 K HA 0.124 4.784 4.320 0.567 0.000 0.280 98 K C 0.194 176.896 176.600 0.170 0.000 1.020 98 K CA 0.063 56.498 56.287 0.245 0.000 1.008 98 K CB 0.852 33.465 32.500 0.187 0.000 0.917 98 K HN 0.149 nan 8.250 nan 0.000 0.478 99 Q N 1.989 121.885 119.800 0.160 0.000 2.414 99 Q HA -0.009 4.671 4.340 0.567 0.000 0.206 99 Q C 0.612 176.660 176.000 0.079 0.000 1.058 99 Q CA -0.459 55.410 55.803 0.109 0.000 1.025 99 Q CB 0.598 29.395 28.738 0.099 0.000 1.196 99 Q HN 0.690 nan 8.270 nan 0.000 0.586 100 E N 0.886 121.119 120.200 0.055 0.000 2.118 100 E HA -0.204 4.486 4.350 0.567 0.000 0.195 100 E C 0.807 177.435 176.600 0.047 0.000 0.992 100 E CA 1.596 58.022 56.400 0.042 0.000 0.804 100 E CB -0.069 29.648 29.700 0.028 0.000 0.741 100 E HN 0.550 nan 8.360 nan 0.000 0.458 101 D N -1.352 119.079 120.400 0.052 0.000 2.324 101 D HA 0.070 5.050 4.640 0.567 0.000 0.235 101 D C 1.179 177.522 176.300 0.072 0.000 1.095 101 D CA 0.676 54.709 54.000 0.055 0.000 0.871 101 D CB -0.154 40.676 40.800 0.051 0.000 0.906 101 D HN 0.211 nan 8.370 nan 0.000 0.522 102 G N -0.161 108.690 108.800 0.084 0.000 2.205 102 G HA2 -0.306 3.994 3.960 0.567 0.000 0.261 102 G HA3 -0.306 3.994 3.960 0.567 0.000 0.261 102 G C 0.586 175.567 174.900 0.136 0.000 0.980 102 G CA 0.881 46.041 45.100 0.101 0.000 0.632 102 G HN 0.842 nan 8.290 nan 0.000 0.533 103 T N -1.527 113.110 114.554 0.139 0.000 2.910 103 T HA 0.693 5.383 4.350 0.567 0.000 0.279 103 T C 1.388 176.211 174.700 0.206 0.000 0.989 103 T CA -0.273 61.930 62.100 0.171 0.000 0.968 103 T CB 1.565 70.509 68.868 0.127 0.000 1.135 103 T HN 1.036 nan 8.240 nan 0.000 0.562 104 I N -2.013 118.695 120.570 0.230 0.000 3.889 104 I HA 0.617 5.127 4.170 0.567 0.000 0.332 104 I C 0.924 177.142 176.117 0.168 0.000 1.493 104 I CA -0.569 60.894 61.300 0.271 0.000 1.158 104 I CB -0.823 37.412 38.000 0.391 0.000 1.117 104 I HN 1.143 nan 8.210 nan 0.000 0.411 105 G N 1.978 110.832 108.800 0.089 0.000 2.632 105 G HA2 -0.261 4.039 3.960 0.567 0.000 0.224 105 G HA3 -0.261 4.039 3.960 0.567 0.000 0.224 105 G C -0.203 174.663 174.900 -0.057 0.000 1.341 105 G CA -0.061 45.035 45.100 -0.006 0.000 0.880 105 G HN 0.621 nan 8.290 nan 0.000 0.566 106 H N 1.311 120.132 119.070 -0.415 0.000 2.813 106 H HA 0.468 5.364 4.556 0.566 0.000 0.312 106 H C 1.135 176.344 175.328 -0.198 0.000 1.228 106 H CA 0.177 55.784 56.048 -0.735 0.000 1.154 106 H CB -0.303 29.035 29.762 -0.707 0.000 1.418 106 H HN 0.761 nan 8.280 nan 0.000 0.525 107 A N -0.216 122.630 122.820 0.044 0.000 2.288 107 A HA 0.417 5.077 4.320 0.567 0.000 0.328 107 A C -0.354 177.322 177.584 0.154 0.000 1.123 107 A CA -0.530 51.552 52.037 0.075 0.000 0.861 107 A CB 1.102 20.189 19.000 0.146 0.000 1.272 107 A HN 0.461 nan 8.150 nan 0.000 0.490 108 Y N -0.664 119.639 120.300 0.007 0.000 2.796 108 Y HA -0.438 4.448 4.550 0.560 0.000 0.472 108 Y C 2.308 178.090 175.900 -0.196 0.000 1.126 108 Y CA 2.331 60.389 58.100 -0.069 0.000 2.780 108 Y CB -1.560 36.833 38.460 -0.112 0.000 1.152 108 Y HN 0.953 nan 8.280 nan 0.000 0.616 109 G N -1.041 107.659 108.800 -0.167 0.000 2.450 109 G HA2 -0.271 4.029 3.960 0.567 0.000 0.220 109 G HA3 -0.271 4.029 3.960 0.567 0.000 0.220 109 G C 1.313 176.102 174.900 -0.184 0.000 1.130 109 G CA 1.080 45.999 45.100 -0.301 0.000 0.760 109 G HN 0.519 nan 8.290 nan 0.000 0.557 110 F N 1.161 120.973 119.950 -0.231 0.000 2.126 110 F HA -0.124 4.743 4.527 0.567 0.000 0.299 110 F C 2.830 178.515 175.800 -0.191 0.000 1.096 110 F CA 1.859 59.739 58.000 -0.199 0.000 1.255 110 F CB 0.074 38.968 39.000 -0.177 0.000 0.997 110 F HN 0.085 nan 8.300 nan 0.000 0.479 111 Q N 0.409 120.220 119.800 0.018 0.000 2.167 111 Q HA -0.111 4.569 4.340 0.567 0.000 0.202 111 Q C 2.398 178.272 176.000 -0.208 0.000 0.970 111 Q CA 1.412 57.164 55.803 -0.085 0.000 0.855 111 Q CB -0.561 28.160 28.738 -0.029 0.000 0.911 111 Q HN 0.500 nan 8.270 nan 0.000 0.438 112 L N -0.730 120.346 121.223 -0.246 0.000 2.395 112 L HA 0.008 4.688 4.340 0.567 0.000 0.218 112 L C 1.913 178.643 176.870 -0.234 0.000 1.130 112 L CA 0.772 55.442 54.840 -0.283 0.000 0.826 112 L CB -0.281 41.519 42.059 -0.433 0.000 0.941 112 L HN 0.191 nan 8.230 nan 0.000 0.451 113 G N -0.547 108.084 108.800 -0.282 0.000 2.939 113 G HA2 -0.003 4.297 3.960 0.567 0.000 0.210 113 G HA3 -0.003 4.297 3.960 0.567 0.000 0.210 113 G C 0.617 175.319 174.900 -0.331 0.000 1.160 113 G CA -0.310 44.627 45.100 -0.272 0.000 0.770 113 G HN 0.161 nan 8.290 nan 0.000 0.543 114 K N 1.179 121.340 120.400 -0.398 0.000 2.350 114 K HA 0.203 4.863 4.320 0.567 0.000 0.279 114 K C -0.162 176.306 176.600 -0.220 0.000 1.027 114 K CA 0.140 56.205 56.287 -0.370 0.000 0.969 114 K CB 0.837 33.126 32.500 -0.352 0.000 0.954 114 K HN 0.007 nan 8.250 nan 0.000 0.474 115 K N 3.364 123.657 120.400 -0.179 0.000 2.206 115 K HA 0.067 4.727 4.320 0.567 0.000 0.268 115 K C 0.146 176.680 176.600 -0.109 0.000 1.111 115 K CA -0.101 56.113 56.287 -0.121 0.000 0.955 115 K CB 0.031 32.472 32.500 -0.099 0.000 1.406 115 K HN 0.698 nan 8.250 nan 0.000 0.427 116 N N 1.330 119.962 118.700 -0.113 0.000 2.143 116 N HA 0.072 5.152 4.740 0.567 0.000 0.229 116 N C -0.335 175.099 175.510 -0.126 0.000 1.294 116 N CA -0.657 52.328 53.050 -0.108 0.000 0.883 116 N CB 0.679 39.101 38.487 -0.107 0.000 1.148 116 N HN 0.062 nan 8.380 nan 0.000 0.511 117 R N 0.937 121.356 120.500 -0.135 0.000 2.599 117 R HA 0.336 5.016 4.340 0.567 0.000 0.295 117 R C -0.888 175.359 176.300 -0.087 0.000 0.963 117 R CA -0.582 55.401 56.100 -0.194 0.000 0.883 117 R CB 1.818 31.870 30.300 -0.414 0.000 1.171 117 R HN -0.016 nan 8.270 nan 0.000 0.450 118 S N 1.964 117.624 115.700 -0.068 0.000 2.523 118 S HA 0.521 5.331 4.470 0.567 0.000 0.275 118 S C -0.805 173.834 174.600 0.065 0.000 1.281 118 S CA -0.431 57.765 58.200 -0.008 0.000 1.050 118 S CB 0.127 63.319 63.200 -0.013 0.000 0.937 118 S HN 0.373 nan 8.310 nan 0.000 0.492 119 L N 5.322 126.567 121.223 0.037 0.000 2.580 119 L HA 0.463 5.144 4.340 0.567 0.000 0.266 119 L C -0.246 176.582 176.870 -0.069 0.000 0.955 119 L CA 0.233 55.073 54.840 -0.001 0.000 0.886 119 L CB 0.750 42.801 42.059 -0.014 0.000 1.263 119 L HN 0.937 nan 8.230 nan 0.000 0.406 120 N N 3.933 122.590 118.700 -0.072 0.000 2.740 120 N HA -0.195 4.885 4.740 0.567 0.000 0.248 120 N C 0.913 176.402 175.510 -0.036 0.000 1.062 120 N CA 0.767 53.782 53.050 -0.059 0.000 0.704 120 N CB -0.842 37.593 38.487 -0.086 0.000 0.968 120 N HN 1.317 nan 8.380 nan 0.000 0.547 121 G N -0.321 108.465 108.800 -0.023 0.000 2.180 121 G HA2 -0.370 3.930 3.960 0.567 0.000 0.263 121 G HA3 -0.370 3.930 3.960 0.567 0.000 0.263 121 G C -0.144 174.743 174.900 -0.022 0.000 0.989 121 G CA 1.064 46.153 45.100 -0.018 0.000 0.692 121 G HN 0.705 nan 8.290 nan 0.000 0.526 122 E N -0.409 119.775 120.200 -0.026 0.000 2.336 122 E HA 0.584 5.274 4.350 0.567 0.000 0.267 122 E C -0.565 176.021 176.600 -0.025 0.000 0.906 122 E CA -1.134 55.249 56.400 -0.027 0.000 0.781 122 E CB 0.880 30.561 29.700 -0.032 0.000 1.261 122 E HN -0.068 nan 8.360 nan 0.000 0.436 123 K N 2.138 122.520 120.400 -0.030 0.000 2.234 123 K HA 0.313 4.973 4.320 0.567 0.000 0.277 123 K C -0.365 176.214 176.600 -0.034 0.000 1.038 123 K CA -0.379 55.887 56.287 -0.036 0.000 0.888 123 K CB 1.152 33.624 32.500 -0.045 0.000 1.091 123 K HN 0.443 nan 8.250 nan 0.000 0.467 124 V N -0.772 119.129 119.914 -0.021 0.000 3.074 124 V HA 0.543 5.003 4.120 0.567 0.000 0.314 124 V C -0.303 175.779 176.094 -0.021 0.000 1.117 124 V CA -1.191 61.106 62.300 -0.006 0.000 1.014 124 V CB 1.898 33.747 31.823 0.043 0.000 1.057 124 V HN 0.725 nan 8.190 nan 0.000 0.438 125 D N 0.714 121.103 120.400 -0.019 0.000 2.451 125 D HA 0.253 5.233 4.640 0.567 0.000 0.259 125 D C 0.901 177.201 176.300 -0.000 0.000 1.201 125 D CA -0.233 53.737 54.000 -0.050 0.000 1.028 125 D CB 0.573 41.325 40.800 -0.080 0.000 1.095 125 D HN 0.612 nan 8.370 nan 0.000 0.539 126 Q N -0.880 118.895 119.800 -0.042 0.000 2.124 126 Q HA -0.094 4.586 4.340 0.567 0.000 0.202 126 Q C 2.075 178.106 176.000 0.052 0.000 0.977 126 Q CA 1.183 56.985 55.803 -0.002 0.000 0.850 126 Q CB -0.142 28.558 28.738 -0.063 0.000 0.901 126 Q HN 0.395 nan 8.270 nan 0.000 0.429 127 V N 1.383 121.304 119.914 0.011 0.000 2.270 127 V HA -0.227 4.233 4.120 0.567 0.000 0.245 127 V C 1.610 177.725 176.094 0.036 0.000 1.043 127 V CA 1.920 64.234 62.300 0.024 0.000 1.014 127 V CB -0.465 31.392 31.823 0.057 0.000 0.645 127 V HN 0.290 nan 8.190 nan 0.000 0.447 128 D N -1.145 119.318 120.400 0.105 0.000 2.178 128 D HA -0.191 4.789 4.640 0.567 0.000 0.201 128 D C 1.899 178.261 176.300 0.104 0.000 0.980 128 D CA 1.358 55.428 54.000 0.115 0.000 0.842 128 D CB -0.214 40.656 40.800 0.117 0.000 0.948 128 D HN 0.571 nan 8.370 nan 0.000 0.472 129 Y N 1.070 121.374 120.300 0.006 0.000 2.163 129 Y HA -0.180 4.710 4.550 0.567 0.000 0.288 129 Y C 2.208 178.130 175.900 0.037 0.000 1.136 129 Y CA 1.005 59.117 58.100 0.021 0.000 1.147 129 Y CB -0.352 38.109 38.460 0.001 0.000 0.987 129 Y HN -0.080 nan 8.280 nan 0.000 0.509 130 L N 0.119 121.406 121.223 0.107 0.000 2.012 130 L HA -0.228 4.452 4.340 0.567 0.000 0.210 130 L C 2.124 178.868 176.870 -0.209 0.000 1.073 130 L CA 1.817 56.623 54.840 -0.057 0.000 0.748 130 L CB -0.892 41.088 42.059 -0.131 0.000 0.891 130 L HN 0.336 nan 8.230 nan 0.000 0.431 131 L N -1.220 119.892 121.223 -0.185 0.000 2.046 131 L HA -0.262 4.418 4.340 0.567 0.000 0.208 131 L C 2.615 179.403 176.870 -0.136 0.000 1.077 131 L CA 1.650 56.369 54.840 -0.201 0.000 0.747 131 L CB -0.791 41.173 42.059 -0.157 0.000 0.896 131 L HN 0.481 nan 8.230 nan 0.000 0.432 132 H N -0.479 118.490 119.070 -0.168 0.000 2.299 132 H HA -0.151 4.744 4.556 0.567 0.000 0.302 132 H C 2.385 177.606 175.328 -0.177 0.000 1.078 132 H CA 1.531 57.482 56.048 -0.162 0.000 1.323 132 H CB 0.207 29.853 29.762 -0.192 0.000 1.381 132 H HN 0.146 nan 8.280 nan 0.000 0.498 133 Q N 0.302 120.005 119.800 -0.162 0.000 2.170 133 Q HA -0.105 4.575 4.340 0.567 0.000 0.203 133 Q C 2.660 178.639 176.000 -0.035 0.000 0.976 133 Q CA 1.067 56.812 55.803 -0.097 0.000 0.858 133 Q CB -0.214 28.470 28.738 -0.090 0.000 0.907 133 Q HN 0.546 nan 8.270 nan 0.000 0.433 134 L N 0.244 121.345 121.223 -0.202 0.000 2.083 134 L HA -0.207 4.474 4.340 0.567 0.000 0.209 134 L C 2.218 179.102 176.870 0.024 0.000 1.083 134 L CA 1.316 56.007 54.840 -0.249 0.000 0.752 134 L CB -0.192 41.679 42.059 -0.312 0.000 0.899 134 L HN 0.165 nan 8.230 nan 0.000 0.433 135 K N -0.695 119.668 120.400 -0.062 0.000 2.137 135 K HA 0.000 4.660 4.320 0.567 0.000 0.202 135 K C 1.611 178.152 176.600 -0.098 0.000 1.052 135 K CA 0.805 57.051 56.287 -0.068 0.000 0.961 135 K CB 0.089 32.479 32.500 -0.184 0.000 0.741 135 K HN 0.263 nan 8.250 nan 0.000 0.452 136 N N 0.159 118.738 118.700 -0.202 0.000 2.322 136 N HA -0.039 5.041 4.740 0.567 0.000 0.181 136 N C -0.148 175.339 175.510 -0.038 0.000 1.088 136 N CA 0.406 53.356 53.050 -0.165 0.000 0.885 136 N CB 0.524 38.795 38.487 -0.361 0.000 1.013 136 N HN 0.183 nan 8.380 nan 0.000 0.472 137 N N 1.274 119.983 118.700 0.015 0.000 2.703 137 N HA 0.146 5.226 4.740 0.567 0.000 0.283 137 N C -2.103 173.502 175.510 0.158 0.000 1.851 137 N CA -1.476 51.613 53.050 0.066 0.000 0.826 137 N CB 1.092 39.609 38.487 0.050 0.000 1.239 137 N HN -0.134 nan 8.380 nan 0.000 0.495 138 P HA -0.141 nan 4.420 nan 0.000 0.218 138 P C 1.065 178.506 177.300 0.234 0.000 1.148 138 P CA 1.261 64.481 63.100 0.200 0.000 0.822 138 P CB 0.099 31.883 31.700 0.141 0.000 0.784 139 S N -1.716 114.056 115.700 0.120 0.000 2.650 139 S HA 0.063 4.873 4.470 0.567 0.000 0.219 139 S C 1.035 175.635 174.600 0.001 0.000 0.960 139 S CA -0.372 57.874 58.200 0.076 0.000 0.925 139 S CB -1.075 62.155 63.200 0.050 0.000 0.775 139 S HN 0.071 nan 8.310 nan 0.000 0.525 140 S N 1.415 117.040 115.700 -0.124 0.000 2.546 140 S HA 0.158 4.968 4.470 0.567 0.000 0.290 140 S C 0.920 175.336 174.600 -0.307 0.000 1.290 140 S CA -0.463 57.538 58.200 -0.332 0.000 1.069 140 S CB 0.293 63.092 63.200 -0.669 0.000 0.846 140 S HN 0.573 nan 8.310 nan 0.000 0.495 141 R N 2.898 123.308 120.500 -0.151 0.000 2.335 141 R HA 0.192 4.872 4.340 0.567 0.000 0.223 141 R C 0.708 176.955 176.300 -0.089 0.000 0.940 141 R CA 0.233 56.293 56.100 -0.066 0.000 1.086 141 R CB 0.132 30.428 30.300 -0.006 0.000 1.073 141 R HN 0.548 nan 8.270 nan 0.000 0.504 142 R N -0.409 119.988 120.500 -0.171 0.000 2.659 142 R HA 0.140 4.820 4.340 0.567 0.000 0.418 142 R C -0.651 175.647 176.300 -0.004 0.000 1.076 142 R CA -0.175 55.881 56.100 -0.074 0.000 1.093 142 R CB 0.519 30.801 30.300 -0.029 0.000 1.400 142 R HN 0.286 nan 8.270 nan 0.000 0.583 143 H N 1.004 120.093 119.070 0.033 0.000 3.092 143 H HA 0.246 5.142 4.556 0.566 0.000 0.263 143 H C -0.245 175.176 175.328 0.156 0.000 1.611 143 H CA 0.060 56.160 56.048 0.086 0.000 1.457 143 H CB 0.093 29.894 29.762 0.065 0.000 1.731 143 H HN 0.033 nan 8.280 nan 0.000 0.532 144 I N 1.779 122.506 120.570 0.260 0.000 2.608 144 I HA 0.249 4.759 4.170 0.567 0.000 0.295 144 I C 0.063 176.321 176.117 0.236 0.000 1.049 144 I CA -0.737 60.696 61.300 0.221 0.000 1.063 144 I CB 2.280 40.346 38.000 0.110 0.000 1.248 144 I HN 0.408 nan 8.210 nan 0.000 0.424 145 T N 2.682 117.398 114.554 0.271 0.000 2.908 145 T HA 0.803 5.493 4.350 0.567 0.000 0.290 145 T C -0.703 174.091 174.700 0.156 0.000 1.034 145 T CA -0.766 61.466 62.100 0.220 0.000 1.010 145 T CB 2.126 71.196 68.868 0.336 0.000 1.068 145 T HN 0.410 nan 8.240 nan 0.000 0.481 146 M N 2.653 122.317 119.600 0.106 0.000 2.271 146 M HA 0.494 5.314 4.480 0.567 0.000 0.285 146 M C -1.094 175.276 176.300 0.117 0.000 1.059 146 M CA -1.159 54.227 55.300 0.144 0.000 0.940 146 M CB 1.399 34.084 32.600 0.142 0.000 1.636 146 M HN 0.719 nan 8.290 nan 0.000 0.460 147 L N 2.886 124.216 121.223 0.178 0.000 2.590 147 L HA 0.219 4.899 4.340 0.567 0.000 0.227 147 L C 0.199 177.132 176.870 0.105 0.000 1.099 147 L CA 0.041 54.928 54.840 0.078 0.000 0.872 147 L CB 0.170 42.234 42.059 0.009 0.000 1.088 147 L HN 0.651 nan 8.230 nan 0.000 0.479 148 W N 3.274 124.608 121.300 0.056 0.000 2.072 148 W HA 0.120 5.115 4.660 0.558 0.000 0.413 148 W C -0.029 176.479 176.519 -0.019 0.000 0.865 148 W CA -0.310 57.016 57.345 -0.031 0.000 1.579 148 W CB 0.238 29.631 29.460 -0.111 0.000 1.720 148 W HN 0.033 nan 8.180 nan 0.000 0.301 149 N N 6.258 124.897 118.700 -0.103 0.000 2.406 149 N HA 0.086 5.166 4.740 0.567 0.000 0.251 149 N C -1.242 174.183 175.510 -0.141 0.000 1.069 149 N CA -1.765 51.254 53.050 -0.052 0.000 0.947 149 N CB 1.527 39.991 38.487 -0.038 0.000 1.111 149 N HN 0.155 nan 8.380 nan 0.000 0.497 150 P HA -0.046 nan 4.420 nan 0.000 0.222 150 P C 0.083 177.349 177.300 -0.057 0.000 1.147 150 P CA 0.930 64.009 63.100 -0.035 0.000 0.790 150 P CB 0.560 32.305 31.700 0.075 0.000 0.780 151 D N -0.064 120.312 120.400 -0.039 0.000 2.347 151 D HA -0.017 4.963 4.640 0.567 0.000 0.213 151 D C 1.287 177.561 176.300 -0.044 0.000 0.985 151 D CA 0.728 54.711 54.000 -0.028 0.000 0.879 151 D CB 0.145 40.943 40.800 -0.003 0.000 0.919 151 D HN 0.395 nan 8.370 nan 0.000 0.526 152 E N -0.241 119.913 120.200 -0.078 0.000 2.676 152 E HA 0.045 4.735 4.350 0.567 0.000 0.222 152 E C 1.306 177.814 176.600 -0.153 0.000 0.968 152 E CA -0.275 56.081 56.400 -0.073 0.000 1.090 152 E CB 0.748 30.464 29.700 0.026 0.000 1.066 152 E HN -0.006 nan 8.360 nan 0.000 0.496 153 L N 1.781 122.865 121.223 -0.231 0.000 2.043 153 L HA -0.201 4.479 4.340 0.567 0.000 0.212 153 L C 1.607 178.352 176.870 -0.209 0.000 1.075 153 L CA 1.863 56.512 54.840 -0.319 0.000 0.752 153 L CB -0.637 41.201 42.059 -0.368 0.000 0.891 153 L HN 0.109 nan 8.230 nan 0.000 0.432 154 D N -1.064 119.246 120.400 -0.151 0.000 2.348 154 D HA 0.013 4.993 4.640 0.567 0.000 0.216 154 D C 1.752 177.975 176.300 -0.129 0.000 0.970 154 D CA 1.004 54.935 54.000 -0.115 0.000 0.889 154 D CB 0.239 40.985 40.800 -0.090 0.000 0.912 154 D HN 0.310 nan 8.370 nan 0.000 0.524 155 A N -0.199 122.520 122.820 -0.168 0.000 2.423 155 A HA 0.236 4.896 4.320 0.567 0.000 0.246 155 A C 0.739 178.207 177.584 -0.194 0.000 1.278 155 A CA -0.182 51.712 52.037 -0.238 0.000 0.903 155 A CB -0.133 18.621 19.000 -0.410 0.000 0.997 155 A HN 0.052 nan 8.150 nan 0.000 0.510 156 M N -0.373 119.151 119.600 -0.127 0.000 2.238 156 M HA 0.399 5.219 4.480 0.567 0.000 0.350 156 M C 1.294 177.593 176.300 -0.001 0.000 1.138 156 M CA -0.326 54.931 55.300 -0.072 0.000 1.040 156 M CB 1.812 34.338 32.600 -0.123 0.000 1.639 156 M HN 0.229 nan 8.290 nan 0.000 0.451 157 A N 3.739 126.607 122.820 0.081 0.000 2.015 157 A HA 0.092 4.752 4.320 0.567 0.000 0.219 157 A C 0.358 178.057 177.584 0.192 0.000 1.163 157 A CA 1.224 53.370 52.037 0.183 0.000 0.646 157 A CB -0.289 18.886 19.000 0.293 0.000 0.806 157 A HN 0.639 nan 8.150 nan 0.000 0.448 158 L N -3.854 117.399 121.223 0.049 0.000 2.518 158 L HA 0.593 5.273 4.340 0.567 0.000 0.257 158 L C -0.385 176.447 176.870 -0.064 0.000 0.980 158 L CA -0.889 53.884 54.840 -0.112 0.000 0.837 158 L CB 0.674 42.365 42.059 -0.614 0.000 1.410 158 L HN 0.057 nan 8.230 nan 0.000 0.410 159 T N -0.850 113.656 114.554 -0.080 0.000 2.845 159 T HA 0.740 5.430 4.350 0.567 0.000 0.288 159 T C -2.342 172.364 174.700 0.010 0.000 0.980 159 T CA -1.514 60.510 62.100 -0.127 0.000 1.071 159 T CB 1.099 69.864 68.868 -0.171 0.000 0.941 159 T HN 0.733 nan 8.240 nan 0.000 0.487 160 P HA 0.172 nan 4.420 nan 0.000 0.268 160 P C 0.299 177.766 177.300 0.279 0.000 1.205 160 P CA -0.494 62.562 63.100 -0.073 0.000 0.771 160 P CB 0.737 32.126 31.700 -0.518 0.000 0.858 161 C N 2.045 121.563 119.300 0.364 0.000 2.576 161 C HA 0.012 4.812 4.460 0.567 0.000 0.281 161 C C 1.213 176.415 174.990 0.354 0.000 1.292 161 C CA 0.288 59.508 59.018 0.335 0.000 1.697 161 C CB -0.299 27.623 27.740 0.303 0.000 2.109 161 C HN 0.354 nan 8.230 nan 0.000 0.497 162 V N 2.380 122.490 119.914 0.328 0.000 2.339 162 V HA 0.117 4.577 4.120 0.567 0.000 0.261 162 V C 0.204 176.370 176.094 0.121 0.000 1.058 162 V CA 0.092 62.445 62.300 0.087 0.000 0.897 162 V CB -0.665 31.161 31.823 0.005 0.000 1.052 162 V HN 0.643 nan 8.190 nan 0.000 0.480 163 Y N 2.432 122.745 120.300 0.021 0.000 2.481 163 Y HA 0.563 5.451 4.550 0.564 0.000 0.247 163 Y C 0.434 176.376 175.900 0.070 0.000 1.151 163 Y CA -0.797 57.347 58.100 0.074 0.000 1.238 163 Y CB 0.284 38.837 38.460 0.155 0.000 1.179 163 Y HN 0.618 nan 8.280 nan 0.000 0.524 164 E N 0.214 120.079 120.200 -0.558 0.000 2.412 164 E HA 0.609 5.299 4.350 0.567 0.000 0.279 164 E C -1.259 175.198 176.600 -0.239 0.000 0.984 164 E CA -0.897 55.312 56.400 -0.318 0.000 0.788 164 E CB 2.198 31.646 29.700 -0.420 0.000 1.277 164 E HN 0.144 nan 8.360 nan 0.000 0.455 165 T N -1.192 113.349 114.554 -0.022 0.000 2.896 165 T HA 0.532 5.222 4.350 0.567 0.000 0.297 165 T C -0.846 173.823 174.700 -0.052 0.000 1.108 165 T CA -0.847 61.203 62.100 -0.082 0.000 1.004 165 T CB 1.995 70.923 68.868 0.101 0.000 1.159 165 T HN 0.606 nan 8.240 nan 0.000 0.499 166 Q N 0.662 120.319 119.800 -0.238 0.000 2.372 166 Q HA 0.600 5.280 4.340 0.567 0.000 0.273 166 Q C -2.123 173.582 176.000 -0.491 0.000 1.078 166 Q CA -0.824 54.854 55.803 -0.209 0.000 0.806 166 Q CB 1.902 30.491 28.738 -0.249 0.000 1.332 166 Q HN 0.778 nan 8.270 nan 0.000 0.435 167 W N 1.976 123.049 121.300 -0.379 0.000 2.781 167 W HA 0.601 5.602 4.660 0.568 0.000 0.345 167 W C -1.283 174.952 176.519 -0.475 0.000 1.085 167 W CA -0.319 56.842 57.345 -0.306 0.000 1.198 167 W CB 1.288 30.627 29.460 -0.201 0.000 1.423 167 W HN 0.485 nan 8.180 nan 0.000 0.532 168 Y N 0.306 120.769 120.300 0.272 0.000 2.492 168 Y HA 0.647 5.536 4.550 0.566 0.000 0.346 168 Y C -0.578 175.414 175.900 0.153 0.000 0.997 168 Y CA -1.577 56.649 58.100 0.210 0.000 1.025 168 Y CB 1.625 40.140 38.460 0.091 0.000 1.263 168 Y HN 0.006 nan 8.280 nan 0.000 0.454 169 V N 3.332 123.373 119.914 0.212 0.000 2.407 169 V HA 0.501 4.961 4.120 0.567 0.000 0.291 169 V C -0.748 175.384 176.094 0.063 0.000 1.018 169 V CA -1.176 61.109 62.300 -0.024 0.000 0.842 169 V CB 1.423 33.079 31.823 -0.278 0.000 0.996 169 V HN 0.671 nan 8.190 nan 0.000 0.426 170 K N 3.068 123.537 120.400 0.115 0.000 2.541 170 K HA 0.544 5.204 4.320 0.567 0.000 0.250 170 K C -0.285 176.388 176.600 0.122 0.000 0.950 170 K CA -0.901 55.415 56.287 0.047 0.000 0.805 170 K CB 1.333 33.793 32.500 -0.067 0.000 1.166 170 K HN 0.863 nan 8.250 nan 0.000 0.430 171 H N 1.044 120.169 119.070 0.091 0.000 2.756 171 H HA -0.225 4.671 4.556 0.567 0.000 0.315 171 H C 0.904 176.295 175.328 0.105 0.000 1.210 171 H CA 0.333 56.435 56.048 0.090 0.000 1.150 171 H CB -0.870 28.942 29.762 0.082 0.000 1.463 171 H HN 1.214 nan 8.280 nan 0.000 0.427 172 G N -0.156 108.794 108.800 0.249 0.000 2.189 172 G HA2 -0.362 3.938 3.960 0.567 0.000 0.267 172 G HA3 -0.362 3.938 3.960 0.567 0.000 0.267 172 G C 0.154 175.201 174.900 0.245 0.000 0.975 172 G CA 1.002 46.279 45.100 0.294 0.000 0.644 172 G HN 0.406 nan 8.290 nan 0.000 0.537 173 K N -0.638 119.821 120.400 0.099 0.000 2.164 173 K HA 0.753 5.413 4.320 0.567 0.000 0.258 173 K C -0.391 176.082 176.600 -0.212 0.000 0.951 173 K CA -0.885 55.373 56.287 -0.050 0.000 0.844 173 K CB 1.836 34.258 32.500 -0.130 0.000 1.099 173 K HN 0.148 nan 8.250 nan 0.000 0.435 174 L N 3.789 124.894 121.223 -0.198 0.000 2.265 174 L HA 0.354 5.034 4.340 0.567 0.000 0.289 174 L C -1.209 175.589 176.870 -0.120 0.000 1.033 174 L CA -0.091 54.678 54.840 -0.117 0.000 0.814 174 L CB 0.195 42.276 42.059 0.038 0.000 1.203 174 L HN 0.631 nan 8.230 nan 0.000 0.423 175 H N 4.526 123.677 119.070 0.136 0.000 2.463 175 H HA 0.652 5.548 4.556 0.566 0.000 0.332 175 H C -0.890 174.511 175.328 0.121 0.000 1.127 175 H CA -0.534 55.600 56.048 0.144 0.000 1.238 175 H CB 1.733 31.580 29.762 0.141 0.000 1.478 175 H HN 0.550 nan 8.280 nan 0.000 0.499 176 L N 1.730 123.004 121.223 0.085 0.000 2.365 176 L HA 0.445 5.125 4.340 0.567 0.000 0.273 176 L C -0.721 176.093 176.870 -0.095 0.000 1.000 176 L CA -0.543 54.131 54.840 -0.277 0.000 0.819 176 L CB 1.826 43.577 42.059 -0.514 0.000 1.284 176 L HN 0.782 nan 8.230 nan 0.000 0.418 177 E N 3.850 123.940 120.200 -0.184 0.000 2.210 177 E HA 0.661 5.351 4.350 0.567 0.000 0.266 177 E C -1.643 174.779 176.600 -0.297 0.000 0.883 177 E CA -0.777 55.536 56.400 -0.145 0.000 0.761 177 E CB 2.032 31.754 29.700 0.037 0.000 1.156 177 E HN 0.633 nan 8.360 nan 0.000 0.412 178 V N 1.902 121.584 119.914 -0.386 0.000 3.074 178 V HA 0.781 5.241 4.120 0.567 0.000 0.314 178 V C -1.175 174.511 176.094 -0.680 0.000 1.117 178 V CA -0.871 61.110 62.300 -0.531 0.000 1.014 178 V CB 2.018 33.476 31.823 -0.608 0.000 1.057 178 V HN 0.795 nan 8.190 nan 0.000 0.438 179 R N 1.974 122.048 120.500 -0.710 0.000 2.673 179 R HA 0.846 5.526 4.340 0.567 0.000 0.281 179 R C -1.051 174.881 176.300 -0.613 0.000 0.991 179 R CA -0.017 55.694 56.100 -0.649 0.000 0.896 179 R CB 2.141 32.146 30.300 -0.492 0.000 1.201 179 R HN 1.349 nan 8.270 nan 0.000 0.457 180 A N 3.348 125.942 122.820 -0.376 0.000 2.331 180 A HA 0.323 4.983 4.320 0.567 0.000 0.320 180 A C 0.573 178.217 177.584 0.101 0.000 1.138 180 A CA -0.885 51.117 52.037 -0.059 0.000 0.790 180 A CB 1.125 20.162 19.000 0.061 0.000 1.206 180 A HN 1.030 nan 8.150 nan 0.000 0.470 181 R N 1.107 121.762 120.500 0.258 0.000 2.189 181 R HA 0.124 4.804 4.340 0.567 0.000 0.218 181 R C 0.605 176.960 176.300 0.091 0.000 1.074 181 R CA 1.374 57.547 56.100 0.121 0.000 0.991 181 R CB -0.022 30.229 30.300 -0.083 0.000 0.883 181 R HN 0.581 nan 8.270 nan 0.000 0.457 182 S N -0.933 114.856 115.700 0.149 0.000 2.547 182 S HA 0.377 5.187 4.470 0.567 0.000 0.270 182 S C -1.979 172.732 174.600 0.186 0.000 1.150 182 S CA -0.912 57.398 58.200 0.183 0.000 0.850 182 S CB 1.662 64.996 63.200 0.223 0.000 1.118 182 S HN 0.417 nan 8.310 nan 0.000 0.461 183 N N 1.616 120.372 118.700 0.094 0.000 2.406 183 N HA 0.173 5.253 4.740 0.567 0.000 0.283 183 N C -2.420 172.874 175.510 -0.360 0.000 1.074 183 N CA -0.482 52.580 53.050 0.021 0.000 0.916 183 N CB 1.524 40.106 38.487 0.159 0.000 1.639 183 N HN 0.698 nan 8.380 nan 0.000 0.485 184 D N 4.059 124.289 120.400 -0.283 0.000 2.344 184 D HA 0.075 5.055 4.640 0.567 0.000 0.253 184 D C 1.348 177.609 176.300 -0.065 0.000 1.255 184 D CA -0.093 53.724 54.000 -0.305 0.000 0.894 184 D CB 0.830 41.698 40.800 0.112 0.000 1.067 184 D HN 0.459 nan 8.370 nan 0.000 0.492 185 M N 3.168 122.728 119.600 -0.067 0.000 2.358 185 M HA -0.089 4.731 4.480 0.567 0.000 0.264 185 M C 1.749 178.146 176.300 0.161 0.000 1.064 185 M CA 0.728 56.073 55.300 0.075 0.000 1.093 185 M CB -1.168 31.427 32.600 -0.008 0.000 1.401 185 M HN 0.516 nan 8.290 nan 0.000 0.440 186 A N 0.196 123.062 122.820 0.076 0.000 1.878 186 A HA 0.055 4.716 4.320 0.567 0.000 0.213 186 A C 2.218 179.663 177.584 -0.232 0.000 1.192 186 A CA 0.862 52.846 52.037 -0.088 0.000 0.619 186 A CB -0.395 18.411 19.000 -0.324 0.000 0.837 186 A HN 0.450 nan 8.150 nan 0.000 0.446 187 L N -1.712 119.411 121.223 -0.167 0.000 2.316 187 L HA 0.191 4.871 4.340 0.567 0.000 0.207 187 L C 2.614 179.466 176.870 -0.030 0.000 1.070 187 L CA 0.800 55.546 54.840 -0.157 0.000 0.820 187 L CB -0.383 41.596 42.059 -0.133 0.000 0.992 187 L HN 0.440 nan 8.230 nan 0.000 0.466 188 G N -0.615 108.211 108.800 0.044 0.000 2.510 188 G HA2 -0.175 4.125 3.960 0.567 0.000 0.212 188 G HA3 -0.175 4.125 3.960 0.567 0.000 0.212 188 G C 1.304 176.332 174.900 0.213 0.000 1.151 188 G CA 0.139 45.303 45.100 0.107 0.000 0.817 188 G HN 0.224 nan 8.290 nan 0.000 0.534 189 N N 1.531 120.349 118.700 0.196 0.000 2.069 189 N HA -0.083 4.997 4.740 0.567 0.000 0.191 189 N C -0.398 175.242 175.510 0.217 0.000 1.031 189 N CA 1.419 54.595 53.050 0.210 0.000 0.852 189 N CB -0.526 38.125 38.487 0.274 0.000 1.018 189 N HN 0.133 nan 8.380 nan 0.000 0.423 190 P HA -0.066 nan 4.420 nan 0.000 0.218 190 P C 1.209 178.695 177.300 0.309 0.000 1.149 190 P CA 0.786 64.054 63.100 0.280 0.000 0.817 190 P CB -0.232 31.478 31.700 0.015 0.000 0.785 191 F N 0.907 120.938 119.950 0.135 0.000 2.084 191 F HA -0.150 4.722 4.527 0.575 0.000 0.296 191 F C 1.793 177.733 175.800 0.233 0.000 1.111 191 F CA 1.708 59.814 58.000 0.178 0.000 1.224 191 F CB -0.880 38.210 39.000 0.149 0.000 0.991 191 F HN -0.158 nan 8.300 nan 0.000 0.471 192 N N -0.312 118.669 118.700 0.468 0.000 2.166 192 N HA -0.177 4.903 4.740 0.567 0.000 0.186 192 N C 1.780 177.438 175.510 0.247 0.000 1.019 192 N CA 1.330 54.638 53.050 0.430 0.000 0.856 192 N CB -0.172 38.629 38.487 0.523 0.000 0.993 192 N HN 0.148 nan 8.380 nan 0.000 0.426 193 V N 0.728 120.558 119.914 -0.140 0.000 2.307 193 V HA -0.212 4.248 4.120 0.567 0.000 0.245 193 V C 1.810 177.874 176.094 -0.050 0.000 1.045 193 V CA 1.445 63.527 62.300 -0.364 0.000 1.024 193 V CB -0.636 30.689 31.823 -0.830 0.000 0.651 193 V HN 0.286 nan 8.190 nan 0.000 0.449 194 F N 0.959 120.794 119.950 -0.192 0.000 2.102 194 F HA -0.228 4.637 4.527 0.564 0.000 0.298 194 F C 2.618 178.286 175.800 -0.220 0.000 1.105 194 F CA 2.323 60.194 58.000 -0.216 0.000 1.239 194 F CB -0.475 38.429 39.000 -0.160 0.000 0.991 194 F HN 0.160 nan 8.300 nan 0.000 0.474 195 Q N -0.869 118.821 119.800 -0.184 0.000 2.077 195 Q HA -0.289 4.391 4.340 0.567 0.000 0.206 195 Q C 2.088 177.815 176.000 -0.455 0.000 0.989 195 Q CA 2.335 57.920 55.803 -0.364 0.000 0.853 195 Q CB -0.622 28.013 28.738 -0.173 0.000 0.907 195 Q HN 0.589 nan 8.270 nan 0.000 0.418 196 Y N 0.448 120.647 120.300 -0.168 0.000 2.457 196 Y HA -0.056 4.834 4.550 0.567 0.000 0.292 196 Y C 2.145 177.770 175.900 -0.459 0.000 1.125 196 Y CA 1.109 59.110 58.100 -0.165 0.000 1.254 196 Y CB -0.125 38.429 38.460 0.157 0.000 1.012 196 Y HN 0.331 nan 8.280 nan 0.000 0.555 197 N N 0.061 118.366 118.700 -0.658 0.000 2.270 197 N HA -0.135 4.945 4.740 0.567 0.000 0.181 197 N C 1.725 176.819 175.510 -0.694 0.000 1.016 197 N CA 1.097 53.526 53.050 -1.034 0.000 0.870 197 N CB 0.013 37.857 38.487 -1.071 0.000 0.979 197 N HN 0.177 nan 8.380 nan 0.000 0.431 198 V N 1.670 121.133 119.914 -0.751 0.000 2.407 198 V HA -0.200 4.260 4.120 0.567 0.000 0.248 198 V C 2.479 178.286 176.094 -0.479 0.000 1.055 198 V CA 1.019 62.928 62.300 -0.653 0.000 1.049 198 V CB -0.505 30.802 31.823 -0.860 0.000 0.662 198 V HN 0.290 nan 8.190 nan 0.000 0.455 199 L N -0.048 120.872 121.223 -0.505 0.000 2.046 199 L HA -0.195 4.485 4.340 0.567 0.000 0.208 199 L C 2.490 179.264 176.870 -0.160 0.000 1.077 199 L CA 2.171 56.767 54.840 -0.406 0.000 0.747 199 L CB -0.742 40.929 42.059 -0.646 0.000 0.896 199 L HN 0.370 nan 8.230 nan 0.000 0.432 200 Q N -0.658 119.050 119.800 -0.153 0.000 2.096 200 Q HA -0.259 4.421 4.340 0.567 0.000 0.204 200 Q C 2.352 178.339 176.000 -0.022 0.000 0.982 200 Q CA 1.963 57.774 55.803 0.013 0.000 0.850 200 Q CB -0.055 28.570 28.738 -0.189 0.000 0.901 200 Q HN 0.499 nan 8.270 nan 0.000 0.422 201 R N -0.502 119.910 120.500 -0.147 0.000 2.092 201 R HA -0.085 4.595 4.340 0.567 0.000 0.231 201 R C 2.396 178.642 176.300 -0.090 0.000 1.119 201 R CA 1.640 57.671 56.100 -0.115 0.000 0.970 201 R CB -0.185 30.023 30.300 -0.153 0.000 0.864 201 R HN 0.346 nan 8.270 nan 0.000 0.440 202 M N 0.139 119.649 119.600 -0.151 0.000 2.065 202 M HA -0.191 4.629 4.480 0.567 0.000 0.259 202 M C 2.238 178.562 176.300 0.040 0.000 1.069 202 M CA 1.812 56.993 55.300 -0.199 0.000 1.110 202 M CB -0.240 32.159 32.600 -0.334 0.000 1.328 202 M HN 0.123 nan 8.290 nan 0.000 0.405 203 I N -0.269 120.306 120.570 0.007 0.000 2.353 203 I HA -0.203 4.308 4.170 0.567 0.000 0.248 203 I C 2.638 178.748 176.117 -0.011 0.000 1.119 203 I CA 0.939 62.196 61.300 -0.072 0.000 1.417 203 I CB -0.550 37.231 38.000 -0.365 0.000 1.078 203 I HN 0.264 nan 8.210 nan 0.000 0.421 204 A N 0.348 123.196 122.820 0.047 0.000 1.933 204 A HA -0.285 4.375 4.320 0.567 0.000 0.218 204 A C 2.308 179.921 177.584 0.048 0.000 1.175 204 A CA 1.870 53.962 52.037 0.092 0.000 0.628 204 A CB -0.659 18.395 19.000 0.091 0.000 0.814 204 A HN 0.519 nan 8.150 nan 0.000 0.444 205 Q N 0.171 119.998 119.800 0.045 0.000 2.084 205 Q HA -0.131 4.549 4.340 0.567 0.000 0.202 205 Q C 1.861 177.877 176.000 0.026 0.000 0.978 205 Q CA 2.455 58.281 55.803 0.038 0.000 0.844 205 Q CB -0.321 28.471 28.738 0.090 0.000 0.898 205 Q HN 0.678 nan 8.270 nan 0.000 0.426 206 V N -1.556 118.403 119.914 0.076 0.000 3.306 206 V HA -0.003 4.457 4.120 0.567 0.000 0.264 206 V C 1.751 177.819 176.094 -0.043 0.000 1.149 206 V CA 1.448 63.771 62.300 0.038 0.000 1.143 206 V CB -0.558 31.344 31.823 0.132 0.000 0.767 206 V HN 0.521 nan 8.190 nan 0.000 0.476 207 T N -3.435 111.077 114.554 -0.071 0.000 3.022 207 T HA 0.458 5.148 4.350 0.567 0.000 0.250 207 T C 1.583 176.068 174.700 -0.359 0.000 1.060 207 T CA 0.716 62.725 62.100 -0.152 0.000 1.013 207 T CB 0.394 69.238 68.868 -0.041 0.000 0.982 207 T HN 1.590 nan 8.240 nan 0.000 0.508 208 G N 0.580 109.210 108.800 -0.283 0.000 2.140 208 G HA2 -0.167 4.133 3.960 0.567 0.000 0.211 208 G HA3 -0.167 4.133 3.960 0.567 0.000 0.211 208 G C -0.391 174.227 174.900 -0.470 0.000 1.013 208 G CA -0.272 44.607 45.100 -0.368 0.000 0.705 208 G HN 0.564 nan 8.290 nan 0.000 0.508 209 Y N -0.057 120.225 120.300 -0.030 0.000 2.562 209 Y HA 0.657 5.547 4.550 0.567 0.000 0.343 209 Y C 0.791 176.678 175.900 -0.021 0.000 1.025 209 Y CA -1.191 56.898 58.100 -0.019 0.000 1.082 209 Y CB 1.058 39.509 38.460 -0.015 0.000 1.264 209 Y HN 0.192 nan 8.280 nan 0.000 0.478 210 E N 0.818 121.128 120.200 0.183 0.000 2.342 210 E HA 0.348 5.038 4.350 0.567 0.000 0.257 210 E C -1.058 175.568 176.600 0.043 0.000 1.150 210 E CA -0.664 55.784 56.400 0.080 0.000 0.926 210 E CB 0.837 30.575 29.700 0.063 0.000 1.074 210 E HN 0.423 nan 8.360 nan 0.000 0.449 211 L N 1.578 122.801 121.223 0.000 0.000 2.290 211 L HA 0.267 4.947 4.340 0.567 0.000 0.284 211 L C 0.759 177.565 176.870 -0.107 0.000 1.078 211 L CA -0.347 54.469 54.840 -0.039 0.000 0.815 211 L CB 0.849 42.892 42.059 -0.028 0.000 1.162 211 L HN 0.601 nan 8.230 nan 0.000 0.435 212 G N 2.490 111.140 108.800 -0.250 0.000 2.695 212 G HA2 0.210 4.510 3.960 0.567 0.000 0.213 212 G HA3 0.210 4.510 3.960 0.567 0.000 0.213 212 G C -0.529 174.299 174.900 -0.120 0.000 1.406 212 G CA -0.431 44.367 45.100 -0.503 0.000 1.049 212 G HN 0.589 nan 8.290 nan 0.000 0.573 213 E N -1.406 118.859 120.200 0.108 0.000 2.392 213 E HA 0.302 4.992 4.350 0.567 0.000 0.259 213 E C -1.484 175.262 176.600 0.243 0.000 1.108 213 E CA -0.409 56.123 56.400 0.220 0.000 0.916 213 E CB 0.662 30.511 29.700 0.249 0.000 0.989 213 E HN 0.310 nan 8.360 nan 0.000 0.432 214 Y N 3.943 124.312 120.300 0.115 0.000 2.331 214 Y HA 0.448 5.337 4.550 0.566 0.000 0.334 214 Y C -1.395 174.607 175.900 0.170 0.000 0.960 214 Y CA -1.049 57.117 58.100 0.111 0.000 1.130 214 Y CB 0.597 39.133 38.460 0.127 0.000 1.164 214 Y HN 0.369 nan 8.280 nan 0.000 0.458 215 I N 7.304 127.721 120.570 -0.254 0.000 2.436 215 I HA 0.340 4.850 4.170 0.567 0.000 0.289 215 I C -1.469 174.424 176.117 -0.373 0.000 1.010 215 I CA -0.737 60.403 61.300 -0.268 0.000 1.098 215 I CB 1.828 39.741 38.000 -0.145 0.000 1.266 215 I HN 0.535 nan 8.210 nan 0.000 0.434 216 F N 6.468 126.164 119.950 -0.423 0.000 2.445 216 F HA 0.502 5.365 4.527 0.560 0.000 0.348 216 F C -0.469 175.225 175.800 -0.178 0.000 1.125 216 F CA -0.462 57.340 58.000 -0.331 0.000 0.983 216 F CB 0.800 39.611 39.000 -0.316 0.000 1.198 216 F HN 0.392 nan 8.300 nan 0.000 0.436 217 N N 6.271 124.742 118.700 -0.381 0.000 2.456 217 N HA 0.586 5.666 4.740 0.567 0.000 0.296 217 N C -1.225 174.187 175.510 -0.164 0.000 1.102 217 N CA -0.311 52.628 53.050 -0.185 0.000 0.924 217 N CB 2.421 40.786 38.487 -0.204 0.000 1.186 217 N HN 0.470 nan 8.380 nan 0.000 0.492 218 I N 0.032 120.606 120.570 0.008 0.000 2.533 218 I HA 0.325 4.836 4.170 0.567 0.000 0.290 218 I C 1.298 177.441 176.117 0.043 0.000 1.056 218 I CA -0.544 60.795 61.300 0.065 0.000 1.057 218 I CB 2.218 40.325 38.000 0.179 0.000 1.240 218 I HN 0.590 nan 8.210 nan 0.000 0.423 219 G N 3.343 112.168 108.800 0.042 0.000 2.624 219 G HA2 -0.066 4.234 3.960 0.567 0.000 0.216 219 G HA3 -0.066 4.234 3.960 0.567 0.000 0.216 219 G C 0.265 175.198 174.900 0.054 0.000 1.274 219 G CA 0.216 45.335 45.100 0.032 0.000 0.856 219 G HN 0.605 nan 8.290 nan 0.000 0.555 220 D N 0.639 121.088 120.400 0.081 0.000 2.380 220 D HA 0.264 5.244 4.640 0.567 0.000 0.230 220 D C -0.590 175.812 176.300 0.169 0.000 1.154 220 D CA -0.355 53.717 54.000 0.119 0.000 0.859 220 D CB 0.657 41.536 40.800 0.132 0.000 1.045 220 D HN 0.021 nan 8.370 nan 0.000 0.495 221 C N 6.212 125.582 119.300 0.117 0.000 2.303 221 C HA 0.401 5.202 4.460 0.567 0.000 0.341 221 C C 0.272 175.318 174.990 0.095 0.000 1.244 221 C CA -0.781 58.277 59.018 0.067 0.000 1.765 221 C CB -0.638 27.133 27.740 0.053 0.000 2.379 221 C HN 0.580 nan 8.230 nan 0.000 0.530 222 H N 0.648 119.728 119.070 0.018 0.000 2.851 222 H HA 0.794 5.728 4.556 0.631 0.000 0.372 222 H C -1.368 173.940 175.328 -0.033 0.000 1.158 222 H CA -0.766 55.260 56.048 -0.037 0.000 1.159 222 H CB 1.617 31.318 29.762 -0.101 0.000 1.757 222 H HN 0.503 nan 8.280 nan 0.000 0.546 223 V N 0.352 120.318 119.914 0.088 0.000 2.760 223 V HA 0.398 4.858 4.120 0.567 0.000 0.309 223 V C -1.189 174.958 176.094 0.088 0.000 1.077 223 V CA -0.999 61.375 62.300 0.124 0.000 0.910 223 V CB 1.179 33.089 31.823 0.145 0.000 1.008 223 V HN 0.703 nan 8.190 nan 0.000 0.424 224 Y N 3.077 123.524 120.300 0.245 0.000 2.597 224 Y HA 0.246 4.694 4.550 -0.170 0.000 0.336 224 Y C 2.335 178.368 175.900 0.221 0.000 1.216 224 Y CA 1.134 59.352 58.100 0.198 0.000 1.463 224 Y CB 1.299 39.812 38.460 0.088 0.000 1.303 224 Y HN 0.977 nan 8.280 nan 0.000 0.576 225 T N -0.781 114.014 114.554 0.402 0.000 2.759 225 T HA -0.205 4.485 4.350 0.567 0.000 0.269 225 T C 1.605 176.404 174.700 0.166 0.000 1.042 225 T CA 1.465 63.721 62.100 0.260 0.000 1.140 225 T CB -0.130 68.889 68.868 0.252 0.000 0.864 225 T HN 0.659 nan 8.240 nan 0.000 0.455 226 R N 0.003 120.538 120.500 0.058 0.000 2.316 226 R HA 0.110 4.791 4.340 0.567 0.000 0.202 226 R C 1.932 178.301 176.300 0.115 0.000 1.029 226 R CA 0.753 56.752 56.100 -0.169 0.000 1.018 226 R CB -0.252 29.551 30.300 -0.829 0.000 0.888 226 R HN 0.704 nan 8.270 nan 0.000 0.471 227 H N -0.642 118.567 119.070 0.232 0.000 2.563 227 H HA 0.122 5.030 4.556 0.586 0.000 0.264 227 H C 1.801 177.290 175.328 0.269 0.000 0.957 227 H CA -0.062 56.192 56.048 0.344 0.000 1.173 227 H CB 0.368 30.413 29.762 0.472 0.000 1.420 227 H HN 0.090 nan 8.280 nan 0.000 0.551 228 I N 0.990 121.742 120.570 0.303 0.000 2.264 228 I HA -0.286 4.224 4.170 0.567 0.000 0.248 228 I C 1.775 177.975 176.117 0.138 0.000 1.111 228 I CA 1.145 62.563 61.300 0.196 0.000 1.382 228 I CB -0.048 38.036 38.000 0.139 0.000 1.060 228 I HN 0.267 nan 8.210 nan 0.000 0.418 229 D N 0.735 121.196 120.400 0.102 0.000 2.097 229 D HA -0.161 4.819 4.640 0.567 0.000 0.195 229 D C 1.932 178.257 176.300 0.042 0.000 0.989 229 D CA 1.194 55.224 54.000 0.051 0.000 0.827 229 D CB -0.419 40.389 40.800 0.014 0.000 0.966 229 D HN 0.245 nan 8.370 nan 0.000 0.456 230 N N 0.192 118.914 118.700 0.036 0.000 2.166 230 N HA -0.099 4.981 4.740 0.567 0.000 0.186 230 N C 1.675 177.246 175.510 0.102 0.000 1.019 230 N CA 0.309 53.338 53.050 -0.035 0.000 0.856 230 N CB -0.274 38.037 38.487 -0.294 0.000 0.993 230 N HN 0.102 nan 8.380 nan 0.000 0.426 231 L N 1.426 122.777 121.223 0.212 0.000 2.093 231 L HA -0.043 4.637 4.340 0.567 0.000 0.208 231 L C 1.926 178.871 176.870 0.125 0.000 1.085 231 L CA 1.432 56.401 54.840 0.215 0.000 0.755 231 L CB -0.873 41.308 42.059 0.202 0.000 0.904 231 L HN 0.162 nan 8.230 nan 0.000 0.435 232 K N -0.578 119.875 120.400 0.089 0.000 2.148 232 K HA -0.103 4.557 4.320 0.567 0.000 0.204 232 K C 2.108 178.735 176.600 0.045 0.000 1.050 232 K CA 1.000 57.320 56.287 0.056 0.000 0.942 232 K CB -0.059 32.467 32.500 0.042 0.000 0.724 232 K HN 0.254 nan 8.250 nan 0.000 0.446 233 I N 0.858 121.453 120.570 0.041 0.000 2.202 233 I HA -0.281 4.229 4.170 0.567 0.000 0.242 233 I C 2.725 178.867 176.117 0.041 0.000 1.091 233 I CA 1.150 62.466 61.300 0.026 0.000 1.368 233 I CB -0.164 37.838 38.000 0.002 0.000 1.058 233 I HN 0.247 nan 8.210 nan 0.000 0.410 234 Q N 0.669 120.511 119.800 0.070 0.000 2.135 234 Q HA -0.228 4.452 4.340 0.567 0.000 0.204 234 Q C 2.313 178.365 176.000 0.087 0.000 0.981 234 Q CA 1.604 57.466 55.803 0.097 0.000 0.856 234 Q CB -0.003 28.837 28.738 0.169 0.000 0.902 234 Q HN 0.489 nan 8.270 nan 0.000 0.425 235 M N -0.069 119.580 119.600 0.081 0.000 2.460 235 M HA -0.107 4.713 4.480 0.567 0.000 0.263 235 M C 1.030 177.350 176.300 0.033 0.000 1.071 235 M CA 0.800 56.136 55.300 0.060 0.000 1.096 235 M CB 0.193 32.822 32.600 0.048 0.000 1.408 235 M HN 0.014 nan 8.290 nan 0.000 0.463 236 E N 0.280 120.494 120.200 0.025 0.000 2.479 236 E HA 0.135 4.825 4.350 0.567 0.000 0.193 236 E C 0.231 176.828 176.600 -0.005 0.000 1.049 236 E CA 0.174 56.578 56.400 0.007 0.000 0.870 236 E CB 0.149 29.852 29.700 0.006 0.000 0.944 236 E HN 0.447 nan 8.360 nan 0.000 0.492 237 R N 1.108 121.608 120.500 0.000 0.000 2.615 237 R HA 0.152 4.832 4.340 0.567 0.000 0.270 237 R C 0.658 176.912 176.300 -0.076 0.000 1.081 237 R CA -0.265 55.823 56.100 -0.020 0.000 1.154 237 R CB 0.714 31.021 30.300 0.012 0.000 1.063 237 R HN 0.060 nan 8.270 nan 0.000 0.519 238 E N 1.561 121.674 120.200 -0.146 0.000 2.415 238 E HA -0.100 4.590 4.350 0.567 0.000 0.262 238 E C -0.814 175.545 176.600 -0.402 0.000 1.038 238 E CA 0.260 56.476 56.400 -0.306 0.000 0.921 238 E CB 0.692 30.116 29.700 -0.460 0.000 0.950 238 E HN 0.325 nan 8.360 nan 0.000 0.438 239 Q N 2.642 122.210 119.800 -0.386 0.000 2.316 239 Q HA 0.331 5.011 4.340 0.567 0.000 0.264 239 Q C -1.075 174.698 176.000 -0.377 0.000 0.987 239 Q CA -0.680 54.970 55.803 -0.255 0.000 0.852 239 Q CB 1.351 30.041 28.738 -0.081 0.000 1.287 239 Q HN 0.413 nan 8.270 nan 0.000 0.448 240 F N 0.311 120.288 119.950 0.044 0.000 2.403 240 F HA 0.256 5.122 4.527 0.565 0.000 0.326 240 F C 1.091 176.927 175.800 0.060 0.000 1.099 240 F CA -0.776 57.250 58.000 0.044 0.000 1.036 240 F CB 0.691 39.714 39.000 0.038 0.000 1.336 240 F HN 0.325 nan 8.300 nan 0.000 0.497 241 E N 0.579 120.954 120.200 0.291 0.000 2.366 241 E HA 0.377 5.067 4.350 0.567 0.000 0.266 241 E C -0.361 176.346 176.600 0.177 0.000 1.051 241 E CA -0.311 56.195 56.400 0.177 0.000 0.884 241 E CB 1.300 31.084 29.700 0.139 0.000 1.006 241 E HN 0.604 nan 8.360 nan 0.000 0.417 242 A N 4.396 127.294 122.820 0.131 0.000 2.445 242 A HA 0.317 4.977 4.320 0.567 0.000 0.242 242 A C -1.863 175.760 177.584 0.064 0.000 1.075 242 A CA -0.894 51.204 52.037 0.102 0.000 0.777 242 A CB -0.272 18.772 19.000 0.074 0.000 1.013 242 A HN 0.359 nan 8.150 nan 0.000 0.493 243 P HA 0.296 nan 4.420 nan 0.000 0.277 243 P C -0.671 176.604 177.300 -0.041 0.000 1.271 243 P CA -0.382 62.704 63.100 -0.023 0.000 0.795 243 P CB 0.786 32.414 31.700 -0.120 0.000 1.101 244 E N -0.354 119.827 120.200 -0.032 0.000 2.204 244 E HA 0.392 5.082 4.350 0.567 0.000 0.276 244 E C -0.836 175.754 176.600 -0.016 0.000 0.974 244 E CA -0.887 55.510 56.400 -0.005 0.000 0.815 244 E CB 1.118 30.837 29.700 0.031 0.000 1.119 244 E HN 0.229 nan 8.360 nan 0.000 0.393 245 L N 4.444 125.674 121.223 0.013 0.000 2.276 245 L HA 0.363 5.043 4.340 0.567 0.000 0.286 245 L C -1.498 175.454 176.870 0.136 0.000 1.024 245 L CA -0.401 54.469 54.840 0.050 0.000 0.826 245 L CB 0.403 42.483 42.059 0.036 0.000 1.211 245 L HN 0.558 nan 8.230 nan 0.000 0.422 246 W N 7.460 128.754 121.300 -0.010 0.000 2.338 246 W HA 0.666 5.665 4.660 0.566 0.000 0.307 246 W C -1.164 175.349 176.519 -0.009 0.000 1.167 246 W CA -0.586 56.754 57.345 -0.008 0.000 1.208 246 W CB 0.755 30.210 29.460 -0.009 0.000 1.228 246 W HN 0.425 nan 8.180 nan 0.000 0.499 247 I N 6.742 126.919 120.570 -0.654 0.000 2.436 247 I HA 0.071 4.581 4.170 0.567 0.000 0.289 247 I C 0.106 175.414 176.117 -1.349 0.000 1.010 247 I CA -1.168 59.637 61.300 -0.824 0.000 1.098 247 I CB 1.363 39.093 38.000 -0.450 0.000 1.266 247 I HN 0.432 nan 8.210 nan 0.000 0.434 248 N N 8.652 126.433 118.700 -1.532 0.000 2.315 248 N HA -0.023 5.057 4.740 0.567 0.000 0.270 248 N C -1.842 173.316 175.510 -0.585 0.000 1.329 248 N CA -0.934 51.415 53.050 -1.169 0.000 0.860 248 N CB 0.858 38.999 38.487 -0.578 0.000 1.095 248 N HN 0.281 nan 8.380 nan 0.000 0.487 249 P HA -0.053 nan 4.420 nan 0.000 0.226 249 P C 0.262 177.451 177.300 -0.186 0.000 1.153 249 P CA 1.070 64.022 63.100 -0.246 0.000 0.777 249 P CB 0.266 31.876 31.700 -0.150 0.000 0.794 250 E N -0.896 119.193 120.200 -0.185 0.000 2.435 250 E HA 0.024 4.714 4.350 0.567 0.000 0.195 250 E C 0.165 176.634 176.600 -0.219 0.000 1.029 250 E CA 0.103 56.411 56.400 -0.154 0.000 0.865 250 E CB 0.056 29.694 29.700 -0.104 0.000 0.833 250 E HN 0.069 nan 8.360 nan 0.000 0.510 251 V N 1.982 121.691 119.914 -0.342 0.000 2.521 251 V HA -0.016 4.444 4.120 0.567 0.000 0.286 251 V C 0.694 176.548 176.094 -0.400 0.000 1.034 251 V CA 0.652 62.636 62.300 -0.526 0.000 1.045 251 V CB 1.114 32.257 31.823 -1.134 0.000 0.974 251 V HN 0.103 nan 8.190 nan 0.000 0.480 252 K N 1.732 121.953 120.400 -0.298 0.000 2.412 252 K HA 0.233 4.893 4.320 0.567 0.000 0.202 252 K C 0.283 176.813 176.600 -0.117 0.000 1.102 252 K CA -0.017 56.169 56.287 -0.168 0.000 1.027 252 K CB 0.635 33.066 32.500 -0.115 0.000 0.931 252 K HN 0.681 nan 8.250 nan 0.000 0.557 253 D N -0.626 119.680 120.400 -0.156 0.000 2.375 253 D HA 0.065 5.045 4.640 0.567 0.000 0.247 253 D C 0.026 176.316 176.300 -0.017 0.000 1.061 253 D CA -0.473 53.513 54.000 -0.024 0.000 0.834 253 D CB 1.067 41.881 40.800 0.024 0.000 1.247 253 D HN -0.121 nan 8.370 nan 0.000 0.489 254 F N 3.595 123.516 119.950 -0.049 0.000 2.120 254 F HA -0.243 4.624 4.527 0.566 0.000 0.300 254 F C 1.116 176.834 175.800 -0.137 0.000 1.095 254 F CA 1.610 59.572 58.000 -0.064 0.000 1.249 254 F CB -0.211 38.600 39.000 -0.316 0.000 0.995 254 F HN 0.483 nan 8.300 nan 0.000 0.480 255 Y N -0.192 120.157 120.300 0.081 0.000 2.578 255 Y HA -0.049 4.842 4.550 0.567 0.000 0.297 255 Y C 1.789 177.654 175.900 -0.058 0.000 1.176 255 Y CA 0.558 58.651 58.100 -0.012 0.000 1.315 255 Y CB -0.655 37.844 38.460 0.065 0.000 1.031 255 Y HN 0.059 nan 8.280 nan 0.000 0.524 256 D N -0.637 119.735 120.400 -0.047 0.000 2.333 256 D HA -0.019 4.961 4.640 0.567 0.000 0.208 256 D C 0.090 176.288 176.300 -0.170 0.000 0.984 256 D CA 0.302 54.227 54.000 -0.125 0.000 0.873 256 D CB -0.143 40.533 40.800 -0.207 0.000 0.935 256 D HN 0.090 nan 8.370 nan 0.000 0.521 257 F N 1.490 121.351 119.950 -0.148 0.000 2.553 257 F HA 0.134 5.002 4.527 0.568 0.000 0.356 257 F C 1.594 177.379 175.800 -0.025 0.000 1.142 257 F CA 0.127 58.051 58.000 -0.126 0.000 1.322 257 F CB 0.538 39.452 39.000 -0.144 0.000 1.126 257 F HN -0.246 nan 8.300 nan 0.000 0.599 258 T N 0.122 114.825 114.554 0.248 0.000 2.865 258 T HA 0.356 5.046 4.350 0.567 0.000 0.294 258 T C 0.540 175.434 174.700 0.322 0.000 1.119 258 T CA -0.783 61.444 62.100 0.212 0.000 1.007 258 T CB 1.197 70.138 68.868 0.122 0.000 1.225 258 T HN 0.423 nan 8.240 nan 0.000 0.515 259 I N 0.948 121.674 120.570 0.261 0.000 2.315 259 I HA -0.125 4.385 4.170 0.567 0.000 0.251 259 I C 1.459 177.787 176.117 0.352 0.000 1.125 259 I CA 1.706 63.187 61.300 0.301 0.000 1.392 259 I CB -0.447 37.630 38.000 0.129 0.000 1.065 259 I HN 0.670 nan 8.210 nan 0.000 0.424 260 D N 0.333 120.881 120.400 0.246 0.000 2.378 260 D HA -0.119 4.861 4.640 0.567 0.000 0.222 260 D C 1.103 177.578 176.300 0.292 0.000 0.980 260 D CA 0.714 54.857 54.000 0.239 0.000 0.907 260 D CB -0.286 40.610 40.800 0.160 0.000 0.899 260 D HN 0.468 nan 8.370 nan 0.000 0.527 261 D N -0.442 120.085 120.400 0.211 0.000 2.340 261 D HA 0.035 5.015 4.640 0.567 0.000 0.220 261 D C -0.050 176.116 176.300 -0.224 0.000 1.039 261 D CA 0.165 54.155 54.000 -0.016 0.000 0.866 261 D CB 0.210 40.858 40.800 -0.253 0.000 0.913 261 D HN 0.163 nan 8.370 nan 0.000 0.523 262 F N 0.609 120.775 119.950 0.359 0.000 2.532 262 F HA 0.398 5.267 4.527 0.570 0.000 0.321 262 F C 0.393 176.501 175.800 0.513 0.000 1.089 262 F CA -0.977 57.245 58.000 0.369 0.000 0.926 262 F CB 2.246 41.426 39.000 0.300 0.000 1.168 262 F HN -0.472 nan 8.300 nan 0.000 0.459 263 K N 3.722 124.491 120.400 0.616 0.000 2.535 263 K HA 0.506 5.166 4.320 0.567 0.000 0.251 263 K C -2.095 174.526 176.600 0.035 0.000 0.942 263 K CA -0.537 55.967 56.287 0.362 0.000 0.798 263 K CB 1.798 34.461 32.500 0.271 0.000 1.267 263 K HN 0.721 nan 8.250 nan 0.000 0.434 264 L N 5.452 126.439 121.223 -0.393 0.000 2.275 264 L HA 0.450 5.131 4.340 0.567 0.000 0.288 264 L C -0.617 176.114 176.870 -0.232 0.000 1.046 264 L CA -0.936 53.594 54.840 -0.516 0.000 0.805 264 L CB 1.090 42.462 42.059 -1.146 0.000 1.193 264 L HN 0.604 nan 8.230 nan 0.000 0.426 265 I N 4.173 124.671 120.570 -0.121 0.000 2.378 265 I HA 0.271 4.781 4.170 0.567 0.000 0.291 265 I C 0.337 176.437 176.117 -0.028 0.000 0.992 265 I CA -0.108 61.161 61.300 -0.051 0.000 1.154 265 I CB 1.314 39.300 38.000 -0.024 0.000 1.315 265 I HN 0.639 nan 8.210 nan 0.000 0.448 266 N N 4.308 123.003 118.700 -0.007 0.000 2.783 266 N HA -0.295 4.785 4.740 0.567 0.000 0.247 266 N C -0.964 174.577 175.510 0.052 0.000 1.089 266 N CA 0.350 53.402 53.050 0.003 0.000 0.690 266 N CB -1.072 37.414 38.487 -0.002 0.000 0.991 266 N HN 0.456 nan 8.380 nan 0.000 0.552 267 Y N 1.586 121.819 120.300 -0.111 0.000 2.585 267 Y HA 0.333 5.222 4.550 0.565 0.000 0.354 267 Y C 0.309 176.150 175.900 -0.098 0.000 1.024 267 Y CA -0.532 57.509 58.100 -0.099 0.000 1.321 267 Y CB -0.029 38.355 38.460 -0.127 0.000 1.151 267 Y HN 0.042 nan 8.280 nan 0.000 0.525 268 K N 5.945 126.245 120.400 -0.167 0.000 2.130 268 K HA 0.420 5.080 4.320 0.567 0.000 0.268 268 K C -0.967 175.285 176.600 -0.580 0.000 0.983 268 K CA -0.628 55.284 56.287 -0.625 0.000 0.893 268 K CB 1.327 33.254 32.500 -0.955 0.000 1.066 268 K HN 0.797 nan 8.250 nan 0.000 0.450 269 H N -1.626 117.097 119.070 -0.579 0.000 2.960 269 H HA 0.509 5.406 4.556 0.568 0.000 0.323 269 H C -0.239 175.051 175.328 -0.063 0.000 1.326 269 H CA -1.225 54.668 56.048 -0.258 0.000 1.124 269 H CB 0.556 30.018 29.762 -0.499 0.000 1.853 269 H HN 0.625 nan 8.280 nan 0.000 0.536 270 G N -0.263 108.674 108.800 0.229 0.000 2.562 270 G HA2 0.279 4.579 3.960 0.567 0.000 0.275 270 G HA3 0.279 4.579 3.960 0.567 0.000 0.275 270 G C -0.640 174.366 174.900 0.177 0.000 1.196 270 G CA -0.579 44.629 45.100 0.181 0.000 0.908 270 G HN 0.677 nan 8.290 nan 0.000 0.524 271 D N -0.400 120.059 120.400 0.097 0.000 2.368 271 D HA 0.110 5.090 4.640 0.567 0.000 0.240 271 D C 0.627 176.970 176.300 0.070 0.000 1.169 271 D CA 0.216 54.261 54.000 0.074 0.000 0.906 271 D CB 0.848 41.667 40.800 0.031 0.000 1.187 271 D HN 0.296 nan 8.370 nan 0.000 0.435 272 K N 1.134 121.565 120.400 0.051 0.000 2.412 272 K HA 0.193 4.853 4.320 0.567 0.000 0.281 272 K C -0.696 175.889 176.600 -0.025 0.000 1.027 272 K CA -0.152 56.152 56.287 0.029 0.000 0.989 272 K CB 0.277 32.793 32.500 0.027 0.000 0.935 272 K HN 0.317 nan 8.250 nan 0.000 0.475 273 L N 5.735 126.919 121.223 -0.064 0.000 2.329 273 L HA 0.420 5.100 4.340 0.567 0.000 0.279 273 L C -0.456 176.226 176.870 -0.314 0.000 1.014 273 L CA -0.922 53.769 54.840 -0.250 0.000 0.814 273 L CB 1.460 43.275 42.059 -0.406 0.000 1.257 273 L HN 0.501 nan 8.230 nan 0.000 0.424 274 L N 3.016 124.046 121.223 -0.322 0.000 2.282 274 L HA 0.478 5.158 4.340 0.567 0.000 0.288 274 L C -1.000 175.684 176.870 -0.311 0.000 1.033 274 L CA -0.325 54.404 54.840 -0.184 0.000 0.807 274 L CB 1.261 43.277 42.059 -0.073 0.000 1.209 274 L HN 0.381 nan 8.230 nan 0.000 0.423 275 F N 1.321 121.244 119.950 -0.045 0.000 2.427 275 F HA 0.291 5.161 4.527 0.572 0.000 0.346 275 F C 0.814 176.663 175.800 0.082 0.000 1.120 275 F CA -0.594 57.344 58.000 -0.102 0.000 1.033 275 F CB 1.326 40.119 39.000 -0.345 0.000 1.126 275 F HN 0.441 nan 8.300 nan 0.000 0.462 276 E N 2.143 122.581 120.200 0.396 0.000 2.414 276 E HA 0.151 4.841 4.350 0.567 0.000 0.263 276 E C -0.728 176.201 176.600 0.548 0.000 1.000 276 E CA -0.234 56.384 56.400 0.364 0.000 0.914 276 E CB 0.924 30.719 29.700 0.158 0.000 0.948 276 E HN 0.330 nan 8.360 nan 0.000 0.444 277 V N 3.401 123.522 119.914 0.344 0.000 2.614 277 V HA 0.167 4.627 4.120 0.567 0.000 0.291 277 V C 0.877 177.069 176.094 0.164 0.000 1.049 277 V CA 0.287 62.721 62.300 0.223 0.000 1.038 277 V CB 1.011 32.900 31.823 0.110 0.000 0.980 277 V HN 0.871 nan 8.190 nan 0.000 0.481 278 A N 4.287 127.025 122.820 -0.136 0.000 2.179 278 A HA 0.474 5.134 4.320 0.567 0.000 0.224 278 A C 0.983 178.370 177.584 -0.327 0.000 1.759 278 A CA 0.761 52.479 52.037 -0.532 0.000 0.688 278 A CB -0.477 17.846 19.000 -1.129 0.000 1.342 278 A HN 1.027 nan 8.150 nan 0.000 0.543 279 V N 0.000 119.756 119.914 -0.263 0.000 2.409 279 V HA 0.000 4.460 4.120 0.567 0.000 0.244 279 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 279 V CB 0.000 31.753 31.823 -0.116 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556