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 3e08_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQSQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ YQARDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSVGVDN 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 8 R N 1.826 122.320 120.500 -0.010 0.000 2.198 8 R HA 0.238 4.611 4.340 0.054 0.000 0.339 8 R C -1.001 175.290 176.300 -0.014 0.000 1.020 8 R CA -0.515 55.578 56.100 -0.012 0.000 0.864 8 R CB 0.635 30.926 30.300 -0.014 0.000 1.105 8 R HN -0.039 nan 8.270 nan 0.000 0.463 9 D N 3.685 124.077 120.400 -0.014 0.000 2.424 9 D HA 0.002 4.675 4.640 0.054 0.000 0.244 9 D C 0.028 176.316 176.300 -0.020 0.000 1.134 9 D CA -0.053 53.938 54.000 -0.015 0.000 0.881 9 D CB 0.910 41.702 40.800 -0.014 0.000 1.191 9 D HN 0.323 nan 8.370 nan 0.000 0.445 10 L N 2.898 124.108 121.223 -0.021 0.000 2.534 10 L HA -0.056 4.317 4.340 0.054 0.000 0.271 10 L C 1.055 177.907 176.870 -0.030 0.000 1.178 10 L CA 0.728 55.551 54.840 -0.027 0.000 0.907 10 L CB -0.044 41.999 42.059 -0.026 0.000 1.164 10 L HN 0.226 nan 8.230 nan 0.000 0.482 11 E N 5.607 125.785 120.200 -0.037 0.000 2.398 11 E HA 0.105 4.487 4.350 0.054 0.000 0.263 11 E C -2.007 174.564 176.600 -0.047 0.000 1.046 11 E CA -1.526 54.850 56.400 -0.040 0.000 0.908 11 E CB 0.259 29.931 29.700 -0.046 0.000 0.963 11 E HN 0.427 nan 8.360 nan 0.000 0.431 12 P HA 0.077 nan 4.420 nan 0.000 0.271 12 P C 0.476 177.738 177.300 -0.064 0.000 1.218 12 P CA 0.320 63.395 63.100 -0.043 0.000 0.780 12 P CB 0.722 32.404 31.700 -0.030 0.000 0.901 13 G N 1.343 110.097 108.800 -0.077 0.000 2.232 13 G HA2 -0.212 3.780 3.960 0.054 0.000 0.226 13 G HA3 -0.212 3.780 3.960 0.054 0.000 0.226 13 G C 0.167 174.916 174.900 -0.252 0.000 0.996 13 G CA -0.422 44.605 45.100 -0.122 0.000 0.626 13 G HN 0.497 nan 8.290 nan 0.000 0.509 14 I N 3.852 124.298 120.570 -0.206 0.000 2.517 14 I HA 0.182 4.385 4.170 0.054 0.000 0.285 14 I C 0.786 176.776 176.117 -0.212 0.000 1.106 14 I CA -0.686 60.460 61.300 -0.257 0.000 1.402 14 I CB 0.349 38.271 38.000 -0.130 0.000 1.399 14 I HN 0.142 nan 8.210 nan 0.000 0.535 15 H N 5.360 124.423 119.070 -0.012 0.000 2.848 15 H HA 0.087 4.676 4.556 0.054 0.000 0.341 15 H C 0.939 176.262 175.328 -0.009 0.000 1.060 15 H CA 0.152 56.195 56.048 -0.009 0.000 1.444 15 H CB 0.725 30.483 29.762 -0.008 0.000 1.446 15 H HN 0.685 nan 8.280 nan 0.000 0.583 16 T N -1.877 112.743 114.554 0.109 0.000 2.980 16 T HA -0.059 4.324 4.350 0.054 0.000 0.252 16 T C 0.589 175.318 174.700 0.048 0.000 0.962 16 T CA -0.251 61.883 62.100 0.057 0.000 0.932 16 T CB 0.297 69.183 68.868 0.029 0.000 1.188 16 T HN 0.340 nan 8.240 nan 0.000 0.500 17 D N 1.574 122.004 120.400 0.050 0.000 2.483 17 D HA 0.317 4.989 4.640 0.054 0.000 0.220 17 D C 0.519 176.832 176.300 0.022 0.000 1.173 17 D CA -0.444 53.574 54.000 0.030 0.000 0.964 17 D CB 0.107 40.921 40.800 0.023 0.000 1.046 17 D HN 0.391 nan 8.370 nan 0.000 0.517 18 L N 2.132 123.368 121.223 0.022 0.000 2.766 18 L HA 0.246 4.619 4.340 0.054 0.000 0.242 18 L C 1.959 178.836 176.870 0.012 0.000 1.136 18 L CA -0.231 54.617 54.840 0.014 0.000 0.933 18 L CB 0.117 42.193 42.059 0.030 0.000 1.241 18 L HN 0.278 nan 8.230 nan 0.000 0.522 19 E N 1.636 121.843 120.200 0.012 0.000 2.301 19 E HA -0.222 4.161 4.350 0.054 0.000 0.202 19 E C 1.683 178.287 176.600 0.007 0.000 1.017 19 E CA 1.336 57.743 56.400 0.011 0.000 0.831 19 E CB 0.101 29.806 29.700 0.009 0.000 0.742 19 E HN 0.531 nan 8.360 nan 0.000 0.491 20 G N -0.474 108.326 108.800 0.001 0.000 3.441 20 G HA2 0.176 4.169 3.960 0.054 0.000 0.263 20 G HA3 0.176 4.169 3.960 0.054 0.000 0.263 20 G C 0.020 174.915 174.900 -0.009 0.000 1.014 20 G CA -0.480 44.618 45.100 -0.003 0.000 0.833 20 G HN -0.033 nan 8.290 nan 0.000 0.514 21 R N -0.919 119.575 120.500 -0.011 0.000 2.960 21 R HA 0.599 4.972 4.340 0.054 0.000 0.249 21 R C -0.971 175.325 176.300 -0.005 0.000 1.192 21 R CA -1.091 54.996 56.100 -0.020 0.000 1.035 21 R CB 1.051 31.323 30.300 -0.047 0.000 1.234 21 R HN 0.069 nan 8.270 nan 0.000 0.493 22 L N 1.724 122.941 121.223 -0.009 0.000 2.559 22 L HA 0.056 4.428 4.340 0.054 0.000 0.274 22 L C -0.227 176.659 176.870 0.027 0.000 1.205 22 L CA 1.040 55.887 54.840 0.012 0.000 0.907 22 L CB 0.358 42.415 42.059 -0.003 0.000 1.153 22 L HN 0.782 nan 8.230 nan 0.000 0.490 23 T N 1.526 116.117 114.554 0.061 0.000 2.945 23 T HA 0.233 4.616 4.350 0.054 0.000 0.286 23 T C 0.792 175.585 174.700 0.156 0.000 1.025 23 T CA -0.246 61.911 62.100 0.095 0.000 1.039 23 T CB 0.676 69.594 68.868 0.083 0.000 1.068 23 T HN 0.572 nan 8.240 nan 0.000 0.497 24 Y N 2.190 122.522 120.300 0.052 0.000 2.097 24 Y HA -0.004 4.579 4.550 0.055 0.000 0.282 24 Y C 2.454 178.405 175.900 0.085 0.000 1.152 24 Y CA 2.433 60.580 58.100 0.078 0.000 1.136 24 Y CB -0.935 37.554 38.460 0.048 0.000 0.975 24 Y HN 0.827 nan 8.280 nan 0.000 0.498 25 G N -0.965 107.904 108.800 0.116 0.000 2.422 25 G HA2 -0.153 3.840 3.960 0.054 0.000 0.218 25 G HA3 -0.153 3.840 3.960 0.054 0.000 0.218 25 G C 1.818 176.695 174.900 -0.039 0.000 1.140 25 G CA 0.661 45.758 45.100 -0.005 0.000 0.775 25 G HN 0.633 nan 8.290 nan 0.000 0.545 26 G N -0.074 108.737 108.800 0.018 0.000 2.404 26 G HA2 -0.210 3.782 3.960 0.054 0.000 0.214 26 G HA3 -0.210 3.782 3.960 0.054 0.000 0.214 26 G C 1.615 176.520 174.900 0.009 0.000 1.189 26 G CA 0.988 46.097 45.100 0.014 0.000 0.789 26 G HN 0.358 nan 8.290 nan 0.000 0.533 27 Y N 1.196 121.442 120.300 -0.091 0.000 2.128 27 Y HA 0.006 4.584 4.550 0.046 0.000 0.284 27 Y C 2.242 178.051 175.900 -0.153 0.000 1.154 27 Y CA 1.327 59.364 58.100 -0.105 0.000 1.149 27 Y CB -0.177 38.229 38.460 -0.090 0.000 0.976 27 Y HN 0.084 nan 8.280 nan 0.000 0.505 28 L N 0.459 121.501 121.223 -0.301 0.000 2.591 28 L HA 0.073 4.445 4.340 0.054 0.000 0.228 28 L C 0.185 176.882 176.870 -0.288 0.000 1.133 28 L CA 0.081 54.679 54.840 -0.402 0.000 0.880 28 L CB -0.162 41.630 42.059 -0.445 0.000 1.033 28 L HN 0.024 nan 8.230 nan 0.000 0.450 29 R N 0.157 120.530 120.500 -0.212 0.000 3.251 29 R HA -0.192 4.181 4.340 0.054 0.000 0.249 29 R C 0.805 177.027 176.300 -0.130 0.000 0.949 29 R CA 0.411 56.422 56.100 -0.149 0.000 0.645 29 R CB -2.574 27.634 30.300 -0.153 0.000 1.065 29 R HN 0.420 nan 8.270 nan 0.000 0.452 30 L N -0.719 120.432 121.223 -0.120 0.000 2.156 30 L HA -0.129 4.244 4.340 0.054 0.000 0.208 30 L C 1.673 178.508 176.870 -0.057 0.000 1.095 30 L CA 1.242 56.025 54.840 -0.095 0.000 0.770 30 L CB -0.178 41.835 42.059 -0.076 0.000 0.914 30 L HN 0.121 nan 8.230 nan 0.000 0.439 31 D N -0.064 120.310 120.400 -0.044 0.000 2.104 31 D HA -0.258 4.414 4.640 0.054 0.000 0.194 31 D C 2.104 178.380 176.300 -0.039 0.000 0.994 31 D CA 1.273 55.254 54.000 -0.031 0.000 0.830 31 D CB -0.032 40.754 40.800 -0.024 0.000 0.959 31 D HN 0.338 nan 8.370 nan 0.000 0.452 32 Q N -0.258 119.511 119.800 -0.052 0.000 2.016 32 Q HA -0.119 4.253 4.340 0.054 0.000 0.200 32 Q C 2.267 178.231 176.000 -0.061 0.000 0.978 32 Q CA 0.759 56.530 55.803 -0.055 0.000 0.833 32 Q CB -0.201 28.498 28.738 -0.065 0.000 0.895 32 Q HN 0.191 nan 8.270 nan 0.000 0.427 33 L N 0.430 121.606 121.223 -0.079 0.000 2.042 33 L HA -0.126 4.247 4.340 0.054 0.000 0.210 33 L C 1.688 178.518 176.870 -0.067 0.000 1.076 33 L CA 1.569 56.357 54.840 -0.086 0.000 0.749 33 L CB -0.077 41.915 42.059 -0.113 0.000 0.893 33 L HN 0.287 nan 8.230 nan 0.000 0.432 34 L N -0.991 120.200 121.223 -0.054 0.000 2.629 34 L HA 0.143 4.516 4.340 0.054 0.000 0.230 34 L C 1.257 178.109 176.870 -0.029 0.000 1.151 34 L CA 0.511 55.328 54.840 -0.039 0.000 0.924 34 L CB -0.394 41.649 42.059 -0.028 0.000 1.137 34 L HN 0.362 nan 8.230 nan 0.000 0.457 35 S N -1.886 113.796 115.700 -0.031 0.000 2.663 35 S HA 0.274 4.777 4.470 0.054 0.000 0.243 35 S C 1.266 175.852 174.600 -0.024 0.000 1.009 35 S CA 0.145 58.331 58.200 -0.024 0.000 0.988 35 S CB 0.723 63.911 63.200 -0.020 0.000 0.896 35 S HN 0.198 nan 8.310 nan 0.000 0.502 36 A N 0.497 123.299 122.820 -0.031 0.000 2.275 36 A HA 0.386 4.738 4.320 0.054 0.000 0.212 36 A C 0.414 177.984 177.584 -0.022 0.000 1.201 36 A CA -0.112 51.908 52.037 -0.028 0.000 0.843 36 A CB -0.080 18.896 19.000 -0.039 0.000 0.873 36 A HN 0.471 nan 8.150 nan 0.000 0.492 37 Q N 1.261 121.048 119.800 -0.022 0.000 2.421 37 Q HA 0.408 4.781 4.340 0.054 0.000 0.242 37 Q C -0.889 175.104 176.000 -0.012 0.000 1.024 37 Q CA 0.222 56.015 55.803 -0.017 0.000 0.891 37 Q CB 1.070 29.793 28.738 -0.024 0.000 1.222 37 Q HN 0.213 nan 8.270 nan 0.000 0.483 38 Q N 2.852 122.650 119.800 -0.003 0.000 2.798 38 Q HA 0.351 4.724 4.340 0.054 0.000 0.250 38 Q C -2.352 173.650 176.000 0.003 0.000 1.006 38 Q CA -1.854 53.948 55.803 -0.001 0.000 0.759 38 Q CB 0.984 29.724 28.738 0.003 0.000 1.201 38 Q HN 0.426 nan 8.270 nan 0.000 0.486 39 P HA 0.126 nan 4.420 nan 0.000 0.269 39 P C 0.463 177.759 177.300 -0.008 0.000 1.209 39 P CA -0.105 62.983 63.100 -0.021 0.000 0.776 39 P CB 1.007 32.675 31.700 -0.053 0.000 0.876 40 L N -0.350 120.872 121.223 -0.001 0.000 2.701 40 L HA 0.114 4.487 4.340 0.054 0.000 0.238 40 L C 0.676 177.554 176.870 0.014 0.000 1.106 40 L CA 0.166 55.013 54.840 0.011 0.000 0.898 40 L CB -0.013 42.060 42.059 0.023 0.000 1.188 40 L HN 0.277 nan 8.230 nan 0.000 0.508 41 S N 1.068 116.775 115.700 0.013 0.000 2.558 41 S HA 0.113 4.616 4.470 0.054 0.000 0.288 41 S C 0.106 174.727 174.600 0.035 0.000 1.318 41 S CA 0.249 58.473 58.200 0.040 0.000 1.056 41 S CB 0.850 64.094 63.200 0.073 0.000 0.853 41 S HN 0.155 nan 8.310 nan 0.000 0.505 42 E N 2.459 122.682 120.200 0.039 0.000 2.302 42 E HA 0.478 4.861 4.350 0.054 0.000 0.263 42 E C -2.534 174.085 176.600 0.032 0.000 0.897 42 E CA -1.668 54.749 56.400 0.028 0.000 0.809 42 E CB 0.490 30.200 29.700 0.018 0.000 1.270 42 E HN 0.317 nan 8.360 nan 0.000 0.410 43 P HA 0.390 nan 4.420 nan 0.000 0.271 43 P C -0.900 176.424 177.300 0.040 0.000 1.244 43 P CA -0.629 62.487 63.100 0.026 0.000 0.793 43 P CB 0.501 32.212 31.700 0.017 0.000 0.984 44 A N 0.932 123.769 122.820 0.028 0.000 2.540 44 A HA 0.065 4.418 4.320 0.054 0.000 0.239 44 A C 0.193 177.812 177.584 0.057 0.000 1.061 44 A CA 0.228 52.284 52.037 0.033 0.000 0.758 44 A CB -0.512 18.497 19.000 0.016 0.000 0.991 44 A HN 0.653 nan 8.150 nan 0.000 0.502 45 H N 1.383 120.430 119.070 -0.038 0.000 2.476 45 H HA 0.200 4.788 4.556 0.054 0.000 0.328 45 H C 1.009 176.305 175.328 -0.054 0.000 1.073 45 H CA -0.091 55.945 56.048 -0.020 0.000 1.229 45 H CB 0.901 30.648 29.762 -0.025 0.000 1.432 45 H HN 1.017 nan 8.280 nan 0.000 0.477 46 H N 3.743 122.765 119.070 -0.080 0.000 2.390 46 H HA -0.132 4.457 4.556 0.055 0.000 0.298 46 H C 0.741 176.119 175.328 0.084 0.000 1.106 46 H CA 2.339 58.384 56.048 -0.006 0.000 1.297 46 H CB 0.469 30.204 29.762 -0.045 0.000 1.375 46 H HN 0.635 nan 8.280 nan 0.000 0.509 47 D N -0.324 120.213 120.400 0.228 0.000 2.355 47 D HA -0.084 4.588 4.640 0.054 0.000 0.218 47 D C 1.730 177.882 176.300 -0.248 0.000 1.004 47 D CA 0.426 54.472 54.000 0.077 0.000 0.880 47 D CB -0.013 41.043 40.800 0.426 0.000 0.911 47 D HN 0.648 nan 8.370 nan 0.000 0.528 48 E N 0.354 120.204 120.200 -0.582 0.000 2.150 48 E HA -0.173 4.210 4.350 0.054 0.000 0.193 48 E C 1.933 178.392 176.600 -0.236 0.000 0.985 48 E CA 0.532 56.461 56.400 -0.784 0.000 0.814 48 E CB 0.112 29.358 29.700 -0.756 0.000 0.752 48 E HN -0.005 nan 8.360 nan 0.000 0.466 49 M N 0.591 120.077 119.600 -0.189 0.000 2.099 49 M HA -0.110 4.403 4.480 0.054 0.000 0.262 49 M C 2.042 178.309 176.300 -0.056 0.000 1.067 49 M CA 1.102 56.336 55.300 -0.109 0.000 1.124 49 M CB -0.401 32.119 32.600 -0.133 0.000 1.353 49 M HN 0.300 nan 8.290 nan 0.000 0.410 50 L N -0.231 120.957 121.223 -0.057 0.000 2.013 50 L HA -0.182 4.191 4.340 0.054 0.000 0.212 50 L C 2.111 179.030 176.870 0.081 0.000 1.073 50 L CA 2.028 56.876 54.840 0.013 0.000 0.753 50 L CB -1.335 40.752 42.059 0.046 0.000 0.890 50 L HN 0.410 nan 8.230 nan 0.000 0.432 51 F N 0.043 119.988 119.950 -0.008 0.000 2.095 51 F HA -0.228 4.333 4.527 0.057 0.000 0.298 51 F C 2.221 178.048 175.800 0.047 0.000 1.104 51 F CA 2.086 60.135 58.000 0.082 0.000 1.232 51 F CB -0.274 38.856 39.000 0.217 0.000 0.987 51 F HN 0.105 nan 8.300 nan 0.000 0.475 52 I N -0.297 120.334 120.570 0.102 0.000 2.179 52 I HA -0.323 3.879 4.170 0.054 0.000 0.242 52 I C 2.303 178.380 176.117 -0.066 0.000 1.088 52 I CA 0.807 62.110 61.300 0.005 0.000 1.357 52 I CB -0.472 37.549 38.000 0.033 0.000 1.051 52 I HN 0.106 nan 8.210 nan 0.000 0.409 53 I N 0.517 121.056 120.570 -0.052 0.000 2.226 53 I HA -0.297 3.905 4.170 0.054 0.000 0.245 53 I C 2.589 178.652 176.117 -0.090 0.000 1.100 53 I CA 1.569 62.831 61.300 -0.064 0.000 1.374 53 I CB -1.205 36.767 38.000 -0.046 0.000 1.057 53 I HN 0.347 nan 8.210 nan 0.000 0.413 54 Q N 1.001 120.734 119.800 -0.112 0.000 2.061 54 Q HA -0.178 4.195 4.340 0.054 0.000 0.204 54 Q C 2.382 178.270 176.000 -0.187 0.000 0.984 54 Q CA 2.519 58.227 55.803 -0.159 0.000 0.846 54 Q CB -0.135 28.491 28.738 -0.188 0.000 0.902 54 Q HN 0.349 nan 8.270 nan 0.000 0.421 55 S N -0.313 115.260 115.700 -0.211 0.000 2.395 55 S HA -0.089 4.414 4.470 0.054 0.000 0.225 55 S C 1.782 176.322 174.600 -0.099 0.000 1.027 55 S CA 0.943 59.045 58.200 -0.162 0.000 0.965 55 S CB -0.131 62.954 63.200 -0.191 0.000 0.812 55 S HN 0.439 nan 8.310 nan 0.000 0.482 56 Q N 0.575 120.316 119.800 -0.099 0.000 2.079 56 Q HA -0.111 4.262 4.340 0.054 0.000 0.200 56 Q C 2.557 178.489 176.000 -0.113 0.000 0.974 56 Q CA 1.773 57.522 55.803 -0.090 0.000 0.840 56 Q CB -0.531 28.156 28.738 -0.084 0.000 0.898 56 Q HN 0.758 nan 8.270 nan 0.000 0.430 57 T N -1.590 112.896 114.554 -0.113 0.000 2.746 57 T HA -0.118 4.265 4.350 0.054 0.000 0.267 57 T C 2.096 176.755 174.700 -0.069 0.000 1.039 57 T CA 1.542 63.557 62.100 -0.141 0.000 1.142 57 T CB -0.338 68.490 68.868 -0.067 0.000 0.866 57 T HN 0.028 nan 8.240 nan 0.000 0.444 58 S N 1.323 117.022 115.700 -0.002 0.000 2.368 58 S HA -0.093 4.410 4.470 0.054 0.000 0.225 58 S C 2.166 176.793 174.600 0.046 0.000 1.030 58 S CA 1.059 59.304 58.200 0.075 0.000 0.999 58 S CB -0.359 62.851 63.200 0.016 0.000 0.844 58 S HN 0.520 nan 8.310 nan 0.000 0.459 59 E N 1.248 121.437 120.200 -0.019 0.000 2.110 59 E HA -0.064 4.318 4.350 0.054 0.000 0.193 59 E C 2.102 178.662 176.600 -0.067 0.000 0.988 59 E CA 0.633 57.015 56.400 -0.030 0.000 0.804 59 E CB -0.402 29.276 29.700 -0.037 0.000 0.745 59 E HN 0.474 nan 8.360 nan 0.000 0.458 60 L N -0.991 120.146 121.223 -0.143 0.000 2.017 60 L HA -0.158 4.215 4.340 0.054 0.000 0.208 60 L C 2.454 179.213 176.870 -0.185 0.000 1.073 60 L CA 1.358 56.054 54.840 -0.240 0.000 0.745 60 L CB -0.522 41.295 42.059 -0.404 0.000 0.894 60 L HN 0.224 nan 8.230 nan 0.000 0.432 61 W N -0.027 121.232 121.300 -0.069 0.000 2.388 61 W HA -0.155 4.529 4.660 0.040 0.000 0.294 61 W C 2.443 178.924 176.519 -0.063 0.000 1.212 61 W CA 0.182 57.490 57.345 -0.061 0.000 1.271 61 W CB -0.183 29.242 29.460 -0.060 0.000 1.126 61 W HN 0.040 nan 8.180 nan 0.000 0.535 62 L N 0.498 121.809 121.223 0.148 0.000 2.083 62 L HA -0.244 4.129 4.340 0.054 0.000 0.209 62 L C 2.506 179.389 176.870 0.022 0.000 1.083 62 L CA 1.429 56.303 54.840 0.057 0.000 0.752 62 L CB -0.820 41.253 42.059 0.022 0.000 0.899 62 L HN 0.001 nan 8.230 nan 0.000 0.433 63 K N 0.377 120.768 120.400 -0.015 0.000 2.057 63 K HA -0.241 4.112 4.320 0.054 0.000 0.207 63 K C 2.155 178.747 176.600 -0.014 0.000 1.049 63 K CA 1.411 57.663 56.287 -0.059 0.000 0.931 63 K CB -0.102 32.336 32.500 -0.104 0.000 0.714 63 K HN 0.079 nan 8.250 nan 0.000 0.440 64 L N 1.241 122.481 121.223 0.028 0.000 2.093 64 L HA -0.105 4.268 4.340 0.054 0.000 0.208 64 L C 2.048 179.001 176.870 0.139 0.000 1.085 64 L CA 1.291 56.183 54.840 0.087 0.000 0.755 64 L CB -0.628 41.523 42.059 0.153 0.000 0.904 64 L HN 0.269 nan 8.230 nan 0.000 0.435 65 L N 0.012 121.308 121.223 0.122 0.000 2.042 65 L HA -0.107 4.266 4.340 0.054 0.000 0.210 65 L C 2.505 179.419 176.870 0.073 0.000 1.076 65 L CA 2.124 57.017 54.840 0.089 0.000 0.749 65 L CB -1.183 40.915 42.059 0.065 0.000 0.893 65 L HN 0.296 nan 8.230 nan 0.000 0.432 66 A N -1.534 121.323 122.820 0.062 0.000 1.902 66 A HA -0.284 4.068 4.320 0.054 0.000 0.217 66 A C 2.405 180.027 177.584 0.062 0.000 1.181 66 A CA 1.692 53.767 52.037 0.063 0.000 0.623 66 A CB -1.125 17.832 19.000 -0.072 0.000 0.818 66 A HN 0.730 nan 8.150 nan 0.000 0.443 67 H N -0.195 118.853 119.070 -0.037 0.000 2.319 67 H HA -0.132 4.426 4.556 0.003 0.000 0.299 67 H C 1.829 177.148 175.328 -0.015 0.000 1.092 67 H CA 1.926 57.953 56.048 -0.035 0.000 1.302 67 H CB 0.086 29.826 29.762 -0.037 0.000 1.373 67 H HN 0.462 nan 8.280 nan 0.000 0.497 68 E N 0.806 121.032 120.200 0.045 0.000 2.047 68 E HA -0.110 4.273 4.350 0.054 0.000 0.191 68 E C 2.789 179.359 176.600 -0.051 0.000 0.987 68 E CA 0.441 56.832 56.400 -0.014 0.000 0.799 68 E CB -0.351 29.381 29.700 0.054 0.000 0.752 68 E HN 0.508 nan 8.360 nan 0.000 0.449 69 L N 0.580 121.790 121.223 -0.021 0.000 2.042 69 L HA -0.181 4.192 4.340 0.054 0.000 0.210 69 L C 2.725 179.562 176.870 -0.056 0.000 1.076 69 L CA 1.225 56.046 54.840 -0.033 0.000 0.749 69 L CB -0.405 41.647 42.059 -0.011 0.000 0.893 69 L HN 0.059 nan 8.230 nan 0.000 0.432 70 R N -0.138 120.329 120.500 -0.054 0.000 2.091 70 R HA -0.165 4.208 4.340 0.054 0.000 0.238 70 R C 2.416 178.624 176.300 -0.153 0.000 1.136 70 R CA 1.405 57.456 56.100 -0.082 0.000 0.959 70 R CB -0.484 29.776 30.300 -0.067 0.000 0.856 70 R HN 0.379 nan 8.270 nan 0.000 0.437 71 A N 1.109 123.807 122.820 -0.204 0.000 1.930 71 A HA -0.083 4.270 4.320 0.054 0.000 0.217 71 A C 2.351 179.814 177.584 -0.202 0.000 1.175 71 A CA 1.571 53.454 52.037 -0.257 0.000 0.627 71 A CB -0.511 18.343 19.000 -0.243 0.000 0.815 71 A HN 0.398 nan 8.150 nan 0.000 0.443 72 A N -0.056 122.712 122.820 -0.086 0.000 1.933 72 A HA -0.073 4.279 4.320 0.054 0.000 0.218 72 A C 2.098 179.640 177.584 -0.070 0.000 1.175 72 A CA 1.488 53.506 52.037 -0.032 0.000 0.628 72 A CB -0.567 18.398 19.000 -0.058 0.000 0.814 72 A HN 0.495 nan 8.150 nan 0.000 0.444 73 I N -0.535 119.976 120.570 -0.098 0.000 2.315 73 I HA -0.200 4.002 4.170 0.054 0.000 0.248 73 I C 2.310 178.361 176.117 -0.110 0.000 1.117 73 I CA 0.944 62.187 61.300 -0.094 0.000 1.404 73 I CB -0.224 37.719 38.000 -0.095 0.000 1.071 73 I HN 0.152 nan 8.210 nan 0.000 0.419 74 V N 0.432 120.242 119.914 -0.173 0.000 2.343 74 V HA -0.306 3.847 4.120 0.054 0.000 0.247 74 V C 2.494 178.471 176.094 -0.195 0.000 1.051 74 V CA 1.824 63.999 62.300 -0.209 0.000 1.036 74 V CB -0.925 30.720 31.823 -0.296 0.000 0.654 74 V HN 0.429 nan 8.190 nan 0.000 0.451 75 H N -0.523 118.474 119.070 -0.122 0.000 2.353 75 H HA -0.071 4.502 4.556 0.028 0.000 0.300 75 H C 2.369 177.625 175.328 -0.120 0.000 1.090 75 H CA 1.596 57.557 56.048 -0.146 0.000 1.327 75 H CB -0.331 29.305 29.762 -0.210 0.000 1.383 75 H HN 0.311 nan 8.280 nan 0.000 0.508 76 L N 0.618 121.839 121.223 -0.003 0.000 2.012 76 L HA -0.239 4.133 4.340 0.054 0.000 0.210 76 L C 2.636 179.541 176.870 0.058 0.000 1.073 76 L CA 1.263 56.083 54.840 -0.034 0.000 0.748 76 L CB -0.397 41.638 42.059 -0.041 0.000 0.891 76 L HN 0.281 nan 8.230 nan 0.000 0.431 77 Q N -0.381 119.435 119.800 0.026 0.000 2.197 77 Q HA -0.220 4.152 4.340 0.054 0.000 0.207 77 Q C 1.743 177.787 176.000 0.073 0.000 0.984 77 Q CA 1.443 57.270 55.803 0.039 0.000 0.869 77 Q CB -0.019 28.710 28.738 -0.015 0.000 0.906 77 Q HN 0.463 nan 8.270 nan 0.000 0.426 78 R N 0.213 120.754 120.500 0.067 0.000 2.393 78 R HA 0.027 4.400 4.340 0.054 0.000 0.244 78 R C -0.538 175.850 176.300 0.147 0.000 0.920 78 R CA 0.126 56.277 56.100 0.086 0.000 1.076 78 R CB 0.539 30.869 30.300 0.049 0.000 1.119 78 R HN 0.131 nan 8.270 nan 0.000 0.524 79 D N 0.967 121.493 120.400 0.210 0.000 2.945 79 D HA -0.168 4.505 4.640 0.054 0.000 0.225 79 D C -0.821 175.567 176.300 0.146 0.000 1.158 79 D CA 1.113 55.307 54.000 0.323 0.000 0.805 79 D CB -1.119 39.997 40.800 0.526 0.000 1.098 79 D HN 0.457 nan 8.370 nan 0.000 0.426 80 E N 0.348 120.567 120.200 0.032 0.000 1.932 80 E HA 0.242 4.625 4.350 0.054 0.000 0.259 80 E C 1.460 177.918 176.600 -0.236 0.000 1.099 80 E CA -0.372 55.968 56.400 -0.099 0.000 0.970 80 E CB 0.895 30.532 29.700 -0.104 0.000 1.143 80 E HN -0.005 nan 8.360 nan 0.000 0.441 81 V N 3.250 123.065 119.914 -0.164 0.000 2.323 81 V HA -0.205 3.948 4.120 0.054 0.000 0.244 81 V C 2.025 178.025 176.094 -0.156 0.000 1.041 81 V CA 1.531 63.718 62.300 -0.189 0.000 1.025 81 V CB -0.601 31.151 31.823 -0.119 0.000 0.656 81 V HN 0.825 nan 8.190 nan 0.000 0.451 82 W N 1.043 122.262 121.300 -0.135 0.000 2.388 82 W HA -0.198 4.508 4.660 0.077 0.000 0.294 82 W C 1.887 178.294 176.519 -0.188 0.000 1.212 82 W CA 1.187 58.452 57.345 -0.133 0.000 1.271 82 W CB -0.947 28.458 29.460 -0.092 0.000 1.126 82 W HN 0.256 nan 8.180 nan 0.000 0.535 83 Q N 1.053 120.100 119.800 -1.255 0.000 2.084 83 Q HA -0.162 4.210 4.340 0.054 0.000 0.202 83 Q C 2.629 178.135 176.000 -0.822 0.000 0.978 83 Q CA 2.720 57.685 55.803 -1.397 0.000 0.844 83 Q CB -1.273 26.337 28.738 -1.881 0.000 0.898 83 Q HN 0.378 nan 8.270 nan 0.000 0.426 84 C N 0.844 119.792 119.300 -0.586 0.000 2.413 84 C HA -0.160 4.332 4.460 0.054 0.000 0.276 84 C C 2.478 177.347 174.990 -0.201 0.000 1.236 84 C CA 0.962 59.821 59.018 -0.265 0.000 1.735 84 C CB -0.648 26.970 27.740 -0.204 0.000 2.031 84 C HN 0.460 nan 8.230 nan 0.000 0.474 85 R N 0.392 120.782 120.500 -0.183 0.000 2.096 85 R HA -0.143 4.229 4.340 0.054 0.000 0.235 85 R C 2.438 178.694 176.300 -0.073 0.000 1.127 85 R CA 1.671 57.702 56.100 -0.115 0.000 0.968 85 R CB -0.484 29.775 30.300 -0.068 0.000 0.861 85 R HN 0.623 nan 8.270 nan 0.000 0.440 86 K N 0.876 121.241 120.400 -0.059 0.000 2.097 86 K HA -0.104 4.248 4.320 0.054 0.000 0.206 86 K C 1.912 178.490 176.600 -0.036 0.000 1.049 86 K CA 1.156 57.437 56.287 -0.011 0.000 0.933 86 K CB 0.129 32.658 32.500 0.049 0.000 0.717 86 K HN -0.021 nan 8.250 nan 0.000 0.442 87 V N 1.679 121.549 119.914 -0.073 0.000 2.358 87 V HA -0.225 3.927 4.120 0.054 0.000 0.246 87 V C 2.267 178.341 176.094 -0.034 0.000 1.047 87 V CA 1.438 63.719 62.300 -0.032 0.000 1.035 87 V CB -0.344 31.478 31.823 -0.003 0.000 0.658 87 V HN 0.326 nan 8.190 nan 0.000 0.452 88 L N 0.143 121.328 121.223 -0.063 0.000 2.083 88 L HA -0.153 4.220 4.340 0.054 0.000 0.209 88 L C 2.733 179.572 176.870 -0.050 0.000 1.083 88 L CA 1.436 56.234 54.840 -0.069 0.000 0.752 88 L CB -0.780 41.211 42.059 -0.113 0.000 0.899 88 L HN 0.375 nan 8.230 nan 0.000 0.433 89 A N 0.201 122.996 122.820 -0.042 0.000 1.902 89 A HA -0.252 4.101 4.320 0.054 0.000 0.217 89 A C 2.444 180.016 177.584 -0.019 0.000 1.181 89 A CA 1.807 53.827 52.037 -0.029 0.000 0.623 89 A CB -0.554 18.436 19.000 -0.016 0.000 0.818 89 A HN 0.365 nan 8.150 nan 0.000 0.443 90 R N -0.210 120.286 120.500 -0.007 0.000 2.075 90 R HA -0.090 4.283 4.340 0.054 0.000 0.232 90 R C 2.221 178.517 176.300 -0.006 0.000 1.126 90 R CA 1.702 57.805 56.100 0.004 0.000 0.963 90 R CB -0.301 30.018 30.300 0.032 0.000 0.858 90 R HN 0.470 nan 8.270 nan 0.000 0.435 91 S N 0.835 116.530 115.700 -0.007 0.000 2.370 91 S HA -0.130 4.373 4.470 0.054 0.000 0.226 91 S C 1.651 176.238 174.600 -0.021 0.000 1.033 91 S CA 1.505 59.700 58.200 -0.007 0.000 1.011 91 S CB -0.105 63.088 63.200 -0.012 0.000 0.852 91 S HN 0.394 nan 8.310 nan 0.000 0.457 92 K N 0.807 121.193 120.400 -0.024 0.000 2.057 92 K HA -0.081 4.271 4.320 0.054 0.000 0.207 92 K C 2.439 179.011 176.600 -0.047 0.000 1.049 92 K CA 1.058 57.332 56.287 -0.021 0.000 0.931 92 K CB -0.132 32.356 32.500 -0.020 0.000 0.714 92 K HN 0.234 nan 8.250 nan 0.000 0.440 93 Q N 0.445 120.206 119.800 -0.065 0.000 2.124 93 Q HA -0.111 4.261 4.340 0.054 0.000 0.202 93 Q C 2.313 178.184 176.000 -0.215 0.000 0.977 93 Q CA 1.111 56.848 55.803 -0.110 0.000 0.850 93 Q CB -0.373 28.313 28.738 -0.087 0.000 0.901 93 Q HN 0.152 nan 8.270 nan 0.000 0.429 94 V N 1.261 121.050 119.914 -0.207 0.000 2.295 94 V HA -0.249 3.903 4.120 0.054 0.000 0.246 94 V C 2.469 178.384 176.094 -0.299 0.000 1.049 94 V CA 1.440 63.537 62.300 -0.338 0.000 1.024 94 V CB -0.651 31.107 31.823 -0.109 0.000 0.648 94 V HN 0.260 nan 8.190 nan 0.000 0.447 95 L N -0.446 120.695 121.223 -0.135 0.000 2.127 95 L HA -0.212 4.161 4.340 0.054 0.000 0.211 95 L C 2.728 179.566 176.870 -0.053 0.000 1.089 95 L CA 1.772 56.569 54.840 -0.072 0.000 0.757 95 L CB -0.520 41.548 42.059 0.014 0.000 0.899 95 L HN 0.279 nan 8.230 nan 0.000 0.434 96 R N -0.521 119.928 120.500 -0.085 0.000 2.081 96 R HA -0.174 4.199 4.340 0.054 0.000 0.235 96 R C 2.409 178.642 176.300 -0.113 0.000 1.131 96 R CA 1.193 57.258 56.100 -0.059 0.000 0.960 96 R CB 0.040 30.304 30.300 -0.061 0.000 0.856 96 R HN 0.321 nan 8.270 nan 0.000 0.436 97 Q N 0.606 120.234 119.800 -0.288 0.000 2.084 97 Q HA -0.159 4.214 4.340 0.054 0.000 0.202 97 Q C 2.284 178.127 176.000 -0.263 0.000 0.978 97 Q CA 1.304 56.879 55.803 -0.381 0.000 0.844 97 Q CB -0.355 27.856 28.738 -0.880 0.000 0.898 97 Q HN 0.403 nan 8.270 nan 0.000 0.426 98 L N 0.314 121.391 121.223 -0.243 0.000 2.079 98 L HA -0.201 4.171 4.340 0.054 0.000 0.210 98 L C 2.312 179.298 176.870 0.193 0.000 1.081 98 L CA 1.449 56.283 54.840 -0.011 0.000 0.752 98 L CB -0.523 41.540 42.059 0.006 0.000 0.896 98 L HN 0.223 nan 8.230 nan 0.000 0.433 99 T N -1.562 113.133 114.554 0.233 0.000 2.851 99 T HA -0.092 4.290 4.350 0.054 0.000 0.262 99 T C 1.761 176.605 174.700 0.240 0.000 1.043 99 T CA 0.748 63.060 62.100 0.354 0.000 1.140 99 T CB -0.027 69.005 68.868 0.274 0.000 0.872 99 T HN 0.255 nan 8.240 nan 0.000 0.446 100 E N 1.854 122.110 120.200 0.092 0.000 2.150 100 E HA -0.150 4.233 4.350 0.054 0.000 0.193 100 E C 2.370 178.997 176.600 0.044 0.000 0.985 100 E CA 0.865 57.305 56.400 0.067 0.000 0.814 100 E CB -0.287 29.422 29.700 0.016 0.000 0.752 100 E HN 0.756 nan 8.360 nan 0.000 0.466 101 Q N -0.595 119.179 119.800 -0.045 0.000 2.436 101 Q HA -0.121 4.252 4.340 0.054 0.000 0.209 101 Q C 1.573 177.494 176.000 -0.131 0.000 0.965 101 Q CA 0.548 56.295 55.803 -0.093 0.000 0.910 101 Q CB -0.595 28.070 28.738 -0.122 0.000 0.980 101 Q HN 0.267 nan 8.270 nan 0.000 0.491 102 W N 1.605 122.908 121.300 0.005 0.000 2.341 102 W HA -0.152 4.542 4.660 0.055 0.000 0.283 102 W C 2.366 178.869 176.519 -0.027 0.000 1.215 102 W CA 1.224 58.546 57.345 -0.039 0.000 1.211 102 W CB -0.061 29.340 29.460 -0.098 0.000 1.131 102 W HN 0.152 nan 8.180 nan 0.000 0.552 103 S N 0.161 115.968 115.700 0.178 0.000 2.419 103 S HA -0.187 4.316 4.470 0.054 0.000 0.235 103 S C 1.792 176.443 174.600 0.085 0.000 1.019 103 S CA 1.427 59.694 58.200 0.113 0.000 0.982 103 S CB -0.593 62.656 63.200 0.082 0.000 0.789 103 S HN 0.102 nan 8.310 nan 0.000 0.490 104 V N 1.271 121.223 119.914 0.064 0.000 2.270 104 V HA -0.074 4.079 4.120 0.054 0.000 0.245 104 V C 2.132 178.269 176.094 0.071 0.000 1.043 104 V CA 1.344 63.675 62.300 0.052 0.000 1.014 104 V CB -0.605 31.231 31.823 0.022 0.000 0.645 104 V HN 0.374 nan 8.190 nan 0.000 0.447 105 L N 0.156 121.429 121.223 0.084 0.000 2.362 105 L HA -0.061 4.312 4.340 0.054 0.000 0.219 105 L C 2.167 179.107 176.870 0.116 0.000 1.134 105 L CA 1.609 56.519 54.840 0.115 0.000 0.807 105 L CB -0.710 41.440 42.059 0.150 0.000 0.927 105 L HN 0.368 nan 8.230 nan 0.000 0.447 106 E N -1.273 118.992 120.200 0.109 0.000 2.478 106 E HA -0.109 4.274 4.350 0.054 0.000 0.198 106 E C 1.448 178.079 176.600 0.052 0.000 1.046 106 E CA 1.004 57.442 56.400 0.063 0.000 0.870 106 E CB -0.019 29.712 29.700 0.052 0.000 0.818 106 E HN 0.647 nan 8.360 nan 0.000 0.527 107 T N -0.876 113.719 114.554 0.069 0.000 3.194 107 T HA 0.063 4.446 4.350 0.054 0.000 0.251 107 T C 0.491 175.245 174.700 0.089 0.000 1.132 107 T CA -0.214 61.929 62.100 0.072 0.000 1.028 107 T CB -0.099 68.815 68.868 0.078 0.000 0.976 107 T HN -0.080 nan 8.240 nan 0.000 0.535 108 L N 3.589 124.866 121.223 0.089 0.000 2.264 108 L HA 0.528 4.900 4.340 0.054 0.000 0.289 108 L C 0.285 177.193 176.870 0.064 0.000 1.044 108 L CA -0.175 54.731 54.840 0.111 0.000 0.807 108 L CB 1.181 43.316 42.059 0.127 0.000 1.192 108 L HN 0.337 nan 8.230 nan 0.000 0.425 109 T N 2.149 116.755 114.554 0.086 0.000 2.927 109 T HA 0.524 4.907 4.350 0.054 0.000 0.281 109 T C -1.932 172.803 174.700 0.059 0.000 0.998 109 T CA -1.758 60.374 62.100 0.054 0.000 1.019 109 T CB 1.276 70.180 68.868 0.061 0.000 1.061 109 T HN 0.463 nan 8.240 nan 0.000 0.518 110 P HA -0.117 nan 4.420 nan 0.000 0.216 110 P C 1.870 179.199 177.300 0.048 0.000 1.150 110 P CA 1.459 64.582 63.100 0.038 0.000 0.837 110 P CB -0.156 31.550 31.700 0.010 0.000 0.786 111 S N -0.828 114.902 115.700 0.051 0.000 2.406 111 S HA -0.116 4.387 4.470 0.054 0.000 0.228 111 S C 1.869 176.532 174.600 0.104 0.000 1.020 111 S CA 0.848 59.081 58.200 0.056 0.000 0.965 111 S CB -1.025 62.206 63.200 0.051 0.000 0.798 111 S HN 0.192 nan 8.310 nan 0.000 0.488 112 E N 0.159 120.451 120.200 0.153 0.000 2.028 112 E HA -0.111 4.271 4.350 0.054 0.000 0.191 112 E C 1.881 178.576 176.600 0.158 0.000 0.988 112 E CA 1.306 57.874 56.400 0.279 0.000 0.799 112 E CB -0.347 29.545 29.700 0.321 0.000 0.755 112 E HN 0.588 nan 8.360 nan 0.000 0.447 113 Y N 0.922 121.125 120.300 -0.162 0.000 2.165 113 Y HA -0.205 4.377 4.550 0.054 0.000 0.286 113 Y C 2.088 177.595 175.900 -0.655 0.000 1.155 113 Y CA 1.205 58.949 58.100 -0.594 0.000 1.164 113 Y CB -0.068 38.138 38.460 -0.424 0.000 0.978 113 Y HN 0.027 nan 8.280 nan 0.000 0.513 114 M N -0.555 118.862 119.600 -0.305 0.000 2.346 114 M HA -0.118 4.395 4.480 0.054 0.000 0.263 114 M C 2.291 178.427 176.300 -0.273 0.000 1.064 114 M CA 1.291 56.404 55.300 -0.311 0.000 1.083 114 M CB -1.865 30.655 32.600 -0.133 0.000 1.399 114 M HN 0.405 nan 8.290 nan 0.000 0.435 115 G N -0.705 107.989 108.800 -0.176 0.000 2.471 115 G HA2 -0.148 3.844 3.960 0.054 0.000 0.219 115 G HA3 -0.148 3.844 3.960 0.054 0.000 0.219 115 G C 1.007 175.868 174.900 -0.066 0.000 1.125 115 G CA 0.680 45.787 45.100 0.012 0.000 0.775 115 G HN 0.600 nan 8.290 nan 0.000 0.548 116 F N -2.781 116.903 119.950 -0.444 0.000 2.974 116 F HA 0.482 5.041 4.527 0.054 0.000 0.357 116 F C 1.584 177.093 175.800 -0.486 0.000 1.114 116 F CA -0.604 57.150 58.000 -0.410 0.000 1.099 116 F CB 0.108 38.846 39.000 -0.437 0.000 1.205 116 F HN -0.056 nan 8.300 nan 0.000 0.535 117 R N 1.947 121.783 120.500 -1.106 0.000 2.117 117 R HA -0.206 4.166 4.340 0.054 0.000 0.243 117 R C 1.535 177.551 176.300 -0.472 0.000 1.143 117 R CA 2.548 58.003 56.100 -1.075 0.000 0.968 117 R CB -0.526 29.029 30.300 -1.240 0.000 0.863 117 R HN 0.546 nan 8.270 nan 0.000 0.444 118 D N 0.024 120.227 120.400 -0.330 0.000 2.263 118 D HA -0.139 4.533 4.640 0.054 0.000 0.208 118 D C 1.789 178.025 176.300 -0.106 0.000 0.971 118 D CA 1.215 55.108 54.000 -0.178 0.000 0.867 118 D CB -0.513 40.207 40.800 -0.134 0.000 0.929 118 D HN 0.298 nan 8.370 nan 0.000 0.492 119 V N -1.384 118.482 119.914 -0.080 0.000 2.970 119 V HA 0.003 4.155 4.120 0.054 0.000 0.260 119 V C 2.152 178.247 176.094 0.001 0.000 1.100 119 V CA 0.724 63.014 62.300 -0.016 0.000 1.122 119 V CB -0.944 30.895 31.823 0.027 0.000 0.721 119 V HN 0.198 nan 8.190 nan 0.000 0.483 120 L N 1.030 122.244 121.223 -0.016 0.000 2.478 120 L HA 0.348 4.720 4.340 0.054 0.000 0.223 120 L C 2.048 178.930 176.870 0.021 0.000 1.140 120 L CA 0.657 55.518 54.840 0.036 0.000 0.842 120 L CB -1.301 40.791 42.059 0.056 0.000 0.953 120 L HN 0.623 nan 8.230 nan 0.000 0.452 121 G N 1.550 110.343 108.800 -0.013 0.000 2.634 121 G HA2 -0.324 3.669 3.960 0.054 0.000 0.309 121 G HA3 -0.324 3.669 3.960 0.054 0.000 0.309 121 G C -1.658 173.238 174.900 -0.007 0.000 1.265 121 G CA 0.331 45.422 45.100 -0.015 0.000 0.998 121 G HN 0.281 nan 8.290 nan 0.000 0.551 122 P HA 0.234 nan 4.420 nan 0.000 0.262 122 P C 0.753 178.071 177.300 0.030 0.000 1.304 122 P CA 0.833 63.935 63.100 0.002 0.000 0.859 122 P CB -0.085 31.607 31.700 -0.013 0.000 1.310 123 S N -0.500 115.229 115.700 0.047 0.000 2.560 123 S HA 0.393 4.896 4.470 0.054 0.000 0.284 123 S C 0.214 174.895 174.600 0.135 0.000 1.327 123 S CA -0.138 58.111 58.200 0.081 0.000 1.055 123 S CB 0.264 63.519 63.200 0.092 0.000 0.868 123 S HN 0.133 nan 8.310 nan 0.000 0.506 124 S N 1.386 117.180 115.700 0.156 0.000 2.543 124 S HA 0.580 5.083 4.470 0.054 0.000 0.274 124 S C 0.995 175.726 174.600 0.219 0.000 1.149 124 S CA -0.240 58.083 58.200 0.206 0.000 0.866 124 S CB 0.786 64.115 63.200 0.214 0.000 1.111 124 S HN 1.157 nan 8.310 nan 0.000 0.457 125 G N 1.807 110.739 108.800 0.220 0.000 2.499 125 G HA2 -0.151 3.842 3.960 0.054 0.000 0.221 125 G HA3 -0.151 3.842 3.960 0.054 0.000 0.221 125 G C 1.041 176.062 174.900 0.202 0.000 1.109 125 G CA 0.950 46.153 45.100 0.172 0.000 0.749 125 G HN 0.726 nan 8.290 nan 0.000 0.568 126 F N 1.208 121.238 119.950 0.134 0.000 2.250 126 F HA -0.071 4.490 4.527 0.056 0.000 0.301 126 F C 2.474 178.380 175.800 0.177 0.000 1.077 126 F CA 1.429 59.536 58.000 0.177 0.000 1.348 126 F CB 0.097 39.212 39.000 0.192 0.000 1.040 126 F HN 0.241 nan 8.300 nan 0.000 0.509 127 Q N -0.372 119.530 119.800 0.170 0.000 2.322 127 Q HA 0.077 4.449 4.340 0.054 0.000 0.203 127 Q C 0.569 176.771 176.000 0.336 0.000 0.923 127 Q CA -0.020 55.836 55.803 0.088 0.000 0.949 127 Q CB 0.173 28.968 28.738 0.096 0.000 1.039 127 Q HN 0.155 nan 8.270 nan 0.000 0.496 128 S N 0.635 116.509 115.700 0.289 0.000 2.430 128 S HA 0.073 4.576 4.470 0.054 0.000 0.282 128 S C 0.865 175.625 174.600 0.267 0.000 1.186 128 S CA -0.482 57.876 58.200 0.263 0.000 1.060 128 S CB 0.415 63.724 63.200 0.182 0.000 0.966 128 S HN 0.430 nan 8.310 nan 0.000 0.501 129 L N 6.144 127.457 121.223 0.150 0.000 2.046 129 L HA -0.090 4.283 4.340 0.054 0.000 0.208 129 L C 2.421 179.215 176.870 -0.127 0.000 1.077 129 L CA 1.866 56.578 54.840 -0.212 0.000 0.747 129 L CB -0.657 41.260 42.059 -0.238 0.000 0.896 129 L HN 0.804 nan 8.230 nan 0.000 0.432 130 Q N -1.771 118.011 119.800 -0.030 0.000 2.084 130 Q HA -0.272 4.101 4.340 0.054 0.000 0.202 130 Q C 2.196 178.222 176.000 0.043 0.000 0.978 130 Q CA 2.130 57.917 55.803 -0.025 0.000 0.844 130 Q CB -0.509 28.212 28.738 -0.030 0.000 0.898 130 Q HN 0.643 nan 8.270 nan 0.000 0.426 131 Y N 1.341 121.618 120.300 -0.038 0.000 2.181 131 Y HA -0.251 4.333 4.550 0.055 0.000 0.288 131 Y C 2.476 178.365 175.900 -0.019 0.000 1.146 131 Y CA 1.690 59.772 58.100 -0.030 0.000 1.164 131 Y CB 0.043 38.480 38.460 -0.037 0.000 0.982 131 Y HN -0.094 nan 8.280 nan 0.000 0.515 132 R N -0.385 120.101 120.500 -0.022 0.000 2.092 132 R HA -0.197 4.175 4.340 0.054 0.000 0.231 132 R C 2.168 178.182 176.300 -0.477 0.000 1.119 132 R CA 1.885 57.810 56.100 -0.291 0.000 0.970 132 R CB -1.472 28.604 30.300 -0.373 0.000 0.864 132 R HN 0.592 nan 8.270 nan 0.000 0.440 133 Y N 0.159 120.205 120.300 -0.425 0.000 2.114 133 Y HA -0.251 4.330 4.550 0.051 0.000 0.282 133 Y C 1.740 177.531 175.900 -0.183 0.000 1.165 133 Y CA 1.905 59.826 58.100 -0.299 0.000 1.148 133 Y CB -0.067 38.264 38.460 -0.214 0.000 0.972 133 Y HN 0.002 nan 8.280 nan 0.000 0.504 134 I N 0.452 121.037 120.570 0.025 0.000 2.226 134 I HA -0.247 3.955 4.170 0.054 0.000 0.245 134 I C 2.313 178.309 176.117 -0.202 0.000 1.100 134 I CA 1.452 62.716 61.300 -0.060 0.000 1.374 134 I CB -1.289 36.678 38.000 -0.053 0.000 1.057 134 I HN 0.374 nan 8.210 nan 0.000 0.413 135 E N 0.555 120.606 120.200 -0.249 0.000 2.070 135 E HA -0.226 4.157 4.350 0.054 0.000 0.197 135 E C 2.253 178.931 176.600 0.131 0.000 1.004 135 E CA 1.397 57.735 56.400 -0.103 0.000 0.805 135 E CB -0.271 29.402 29.700 -0.046 0.000 0.744 135 E HN 0.326 nan 8.360 nan 0.000 0.451 136 F N 0.547 120.403 119.950 -0.158 0.000 2.102 136 F HA -0.146 4.413 4.527 0.052 0.000 0.298 136 F C 2.423 178.112 175.800 -0.184 0.000 1.105 136 F CA 0.492 58.405 58.000 -0.145 0.000 1.239 136 F CB -1.072 37.811 39.000 -0.194 0.000 0.991 136 F HN 0.043 nan 8.300 nan 0.000 0.474 137 L N -0.031 121.134 121.223 -0.098 0.000 2.083 137 L HA -0.157 4.215 4.340 0.054 0.000 0.209 137 L C 2.045 178.850 176.870 -0.110 0.000 1.083 137 L CA 1.650 56.390 54.840 -0.167 0.000 0.752 137 L CB -0.808 41.112 42.059 -0.231 0.000 0.899 137 L HN 0.082 nan 8.230 nan 0.000 0.433 138 L N -1.376 119.733 121.223 -0.189 0.000 2.376 138 L HA 0.106 4.478 4.340 0.054 0.000 0.219 138 L C 1.718 178.573 176.870 -0.025 0.000 1.133 138 L CA 0.833 55.502 54.840 -0.285 0.000 0.816 138 L CB -0.502 40.937 42.059 -1.034 0.000 0.933 138 L HN 0.558 nan 8.230 nan 0.000 0.449 139 G N -0.794 108.058 108.800 0.087 0.000 2.367 139 G HA2 -0.239 3.753 3.960 0.054 0.000 0.181 139 G HA3 -0.239 3.753 3.960 0.054 0.000 0.181 139 G C 0.239 175.238 174.900 0.164 0.000 1.000 139 G CA -0.170 45.037 45.100 0.180 0.000 0.693 139 G HN 0.251 nan 8.290 nan 0.000 0.480 140 N N 1.778 120.606 118.700 0.214 0.000 2.971 140 N HA 0.226 4.999 4.740 0.054 0.000 0.294 140 N C 0.042 175.588 175.510 0.060 0.000 1.210 140 N CA 0.273 53.387 53.050 0.107 0.000 1.157 140 N CB -0.321 38.206 38.487 0.067 0.000 1.450 140 N HN 0.394 nan 8.380 nan 0.000 0.527 141 K N 1.734 122.068 120.400 -0.109 0.000 2.262 141 K HA 0.169 4.522 4.320 0.054 0.000 0.282 141 K C -0.584 175.847 176.600 -0.281 0.000 1.066 141 K CA -0.563 55.432 56.287 -0.486 0.000 0.901 141 K CB 0.564 32.793 32.500 -0.451 0.000 1.089 141 K HN 0.259 nan 8.250 nan 0.000 0.476 142 N N 4.403 122.962 118.700 -0.236 0.000 2.531 142 N HA 0.230 5.002 4.740 0.054 0.000 0.268 142 N C -2.376 173.190 175.510 0.093 0.000 1.023 142 N CA -2.303 50.762 53.050 0.026 0.000 0.896 142 N CB 1.671 40.270 38.487 0.186 0.000 1.233 142 N HN 0.147 nan 8.380 nan 0.000 0.512 143 P HA -0.047 nan 4.420 nan 0.000 0.225 143 P C 0.916 178.318 177.300 0.170 0.000 1.148 143 P CA 0.961 64.119 63.100 0.096 0.000 0.779 143 P CB 0.456 32.184 31.700 0.047 0.000 0.780 144 Q N -1.277 118.629 119.800 0.176 0.000 2.234 144 Q HA -0.125 4.248 4.340 0.054 0.000 0.206 144 Q C 1.785 177.936 176.000 0.252 0.000 0.980 144 Q CA 1.106 57.027 55.803 0.196 0.000 0.869 144 Q CB -0.414 28.444 28.738 0.200 0.000 0.912 144 Q HN 0.256 nan 8.270 nan 0.000 0.436 145 M N 0.039 119.833 119.600 0.323 0.000 2.374 145 M HA -0.096 4.416 4.480 0.054 0.000 0.264 145 M C 1.975 178.491 176.300 0.361 0.000 1.067 145 M CA 1.062 56.571 55.300 0.348 0.000 1.103 145 M CB -0.642 32.202 32.600 0.407 0.000 1.402 145 M HN 0.285 nan 8.290 nan 0.000 0.444 146 L N 0.373 121.792 121.223 0.328 0.000 2.079 146 L HA -0.279 4.094 4.340 0.054 0.000 0.210 146 L C 2.777 179.786 176.870 0.231 0.000 1.081 146 L CA 1.559 56.564 54.840 0.276 0.000 0.752 146 L CB -0.717 41.466 42.059 0.207 0.000 0.896 146 L HN 0.467 nan 8.230 nan 0.000 0.433 147 Q N -0.365 119.546 119.800 0.185 0.000 2.079 147 Q HA -0.154 4.219 4.340 0.054 0.000 0.200 147 Q C 2.106 178.174 176.000 0.112 0.000 0.974 147 Q CA 1.659 57.544 55.803 0.137 0.000 0.840 147 Q CB -0.827 27.983 28.738 0.119 0.000 0.898 147 Q HN 0.295 nan 8.270 nan 0.000 0.430 148 V N 0.716 120.687 119.914 0.095 0.000 2.428 148 V HA -0.247 3.906 4.120 0.054 0.000 0.255 148 V C 1.194 177.141 176.094 -0.245 0.000 1.080 148 V CA 1.744 64.003 62.300 -0.068 0.000 1.083 148 V CB -0.663 31.036 31.823 -0.206 0.000 0.665 148 V HN 0.325 nan 8.190 nan 0.000 0.461 149 F N -0.488 119.476 119.950 0.023 0.000 2.916 149 F HA 0.512 5.074 4.527 0.058 0.000 0.294 149 F C 1.570 177.237 175.800 -0.221 0.000 1.189 149 F CA 0.296 58.202 58.000 -0.158 0.000 1.369 149 F CB -0.385 38.505 39.000 -0.184 0.000 0.961 149 F HN 0.005 nan 8.300 nan 0.000 0.508 150 A N -0.319 122.520 122.820 0.032 0.000 2.014 150 A HA -0.175 4.178 4.320 0.054 0.000 0.218 150 A C 1.912 179.511 177.584 0.026 0.000 1.163 150 A CA 1.295 53.356 52.037 0.040 0.000 0.652 150 A CB -1.017 18.032 19.000 0.082 0.000 0.808 150 A HN 0.640 nan 8.150 nan 0.000 0.449 151 Y N -0.897 119.450 120.300 0.079 0.000 2.352 151 Y HA 0.129 4.711 4.550 0.054 0.000 0.292 151 Y C 0.457 176.407 175.900 0.083 0.000 1.136 151 Y CA 0.465 58.605 58.100 0.067 0.000 1.227 151 Y CB -0.315 38.176 38.460 0.052 0.000 0.991 151 Y HN 0.214 nan 8.280 nan 0.000 0.545 152 D N 1.388 121.397 120.400 -0.651 0.000 2.479 152 D HA 0.269 4.942 4.640 0.054 0.000 0.247 152 D C -2.142 174.047 176.300 -0.184 0.000 1.119 152 D CA -2.945 50.826 54.000 -0.382 0.000 0.922 152 D CB 1.251 41.712 40.800 -0.566 0.000 1.014 152 D HN -0.002 nan 8.370 nan 0.000 0.510 153 P HA -0.126 nan 4.420 nan 0.000 0.215 153 P C 1.140 178.420 177.300 -0.034 0.000 1.153 153 P CA 1.204 64.287 63.100 -0.029 0.000 0.853 153 P CB 0.290 31.990 31.700 -0.000 0.000 0.788 154 A N -0.097 122.702 122.820 -0.035 0.000 1.877 154 A HA -0.102 4.250 4.320 0.054 0.000 0.216 154 A C 2.524 180.071 177.584 -0.062 0.000 1.186 154 A CA 2.183 54.200 52.037 -0.034 0.000 0.620 154 A CB -1.920 17.067 19.000 -0.023 0.000 0.822 154 A HN 0.282 nan 8.150 nan 0.000 0.443 155 G N -1.162 107.578 108.800 -0.099 0.000 2.418 155 G HA2 -0.271 3.722 3.960 0.054 0.000 0.217 155 G HA3 -0.271 3.722 3.960 0.054 0.000 0.217 155 G C 1.625 176.413 174.900 -0.185 0.000 1.158 155 G CA 1.044 46.047 45.100 -0.162 0.000 0.771 155 G HN 0.610 nan 8.290 nan 0.000 0.545 156 Q N 0.067 119.797 119.800 -0.116 0.000 2.135 156 Q HA -0.084 4.288 4.340 0.054 0.000 0.204 156 Q C 2.782 178.767 176.000 -0.025 0.000 0.981 156 Q CA 1.518 57.292 55.803 -0.048 0.000 0.856 156 Q CB -0.267 28.481 28.738 0.017 0.000 0.902 156 Q HN 0.446 nan 8.270 nan 0.000 0.425 157 A N 0.427 123.234 122.820 -0.022 0.000 1.968 157 A HA -0.132 4.220 4.320 0.054 0.000 0.217 157 A C 1.969 179.558 177.584 0.009 0.000 1.169 157 A CA 1.157 53.196 52.037 0.002 0.000 0.638 157 A CB -0.268 18.733 19.000 0.001 0.000 0.812 157 A HN 0.296 nan 8.150 nan 0.000 0.446 158 R N -1.267 119.227 120.500 -0.012 0.000 2.115 158 R HA 0.033 4.405 4.340 0.054 0.000 0.226 158 R C 1.819 178.158 176.300 0.064 0.000 1.100 158 R CA 0.800 56.917 56.100 0.028 0.000 0.980 158 R CB -0.288 30.013 30.300 0.001 0.000 0.875 158 R HN 0.379 nan 8.270 nan 0.000 0.445 159 L N 0.778 121.995 121.223 -0.010 0.000 2.056 159 L HA -0.069 4.303 4.340 0.054 0.000 0.207 159 L C 2.300 179.250 176.870 0.133 0.000 1.078 159 L CA 1.622 56.457 54.840 -0.009 0.000 0.749 159 L CB -0.621 41.335 42.059 -0.172 0.000 0.901 159 L HN 0.055 nan 8.230 nan 0.000 0.433 160 R N -0.434 120.125 120.500 0.099 0.000 2.091 160 R HA -0.231 4.142 4.340 0.054 0.000 0.238 160 R C 2.246 178.594 176.300 0.081 0.000 1.136 160 R CA 1.849 58.011 56.100 0.103 0.000 0.959 160 R CB -0.169 30.174 30.300 0.072 0.000 0.856 160 R HN 0.472 nan 8.270 nan 0.000 0.437 161 E N -0.368 119.870 120.200 0.064 0.000 2.058 161 E HA -0.189 4.194 4.350 0.054 0.000 0.194 161 E C 1.852 178.467 176.600 0.024 0.000 0.997 161 E CA 1.492 57.921 56.400 0.048 0.000 0.801 161 E CB -0.032 29.701 29.700 0.054 0.000 0.746 161 E HN 0.267 nan 8.360 nan 0.000 0.450 162 V N 0.672 120.588 119.914 0.004 0.000 2.453 162 V HA -0.172 3.980 4.120 0.054 0.000 0.247 162 V C 2.281 178.362 176.094 -0.021 0.000 1.048 162 V CA 1.378 63.621 62.300 -0.094 0.000 1.049 162 V CB -0.219 31.371 31.823 -0.388 0.000 0.672 162 V HN 0.348 nan 8.190 nan 0.000 0.457 163 L N 0.786 122.050 121.223 0.068 0.000 2.079 163 L HA -0.185 4.187 4.340 0.054 0.000 0.210 163 L C 2.289 179.170 176.870 0.019 0.000 1.081 163 L CA 2.335 57.164 54.840 -0.018 0.000 0.752 163 L CB -0.634 41.429 42.059 0.006 0.000 0.896 163 L HN 0.466 nan 8.230 nan 0.000 0.433 164 E N -0.624 119.608 120.200 0.054 0.000 2.489 164 E HA 0.227 4.609 4.350 0.054 0.000 0.193 164 E C 0.423 177.091 176.600 0.113 0.000 1.057 164 E CA 0.213 56.680 56.400 0.112 0.000 0.866 164 E CB 0.137 29.893 29.700 0.093 0.000 0.916 164 E HN 0.542 nan 8.360 nan 0.000 0.500 165 A N 2.125 124.932 122.820 -0.021 0.000 2.320 165 A HA 0.499 4.851 4.320 0.054 0.000 0.334 165 A C -2.557 174.784 177.584 -0.405 0.000 1.147 165 A CA -1.853 50.053 52.037 -0.218 0.000 0.820 165 A CB 0.495 19.391 19.000 -0.173 0.000 1.218 165 A HN -0.168 nan 8.150 nan 0.000 0.482 166 P HA 0.088 nan 4.420 nan 0.000 0.266 166 P C 0.319 177.398 177.300 -0.368 0.000 1.195 166 P CA 0.180 62.692 63.100 -0.981 0.000 0.768 166 P CB 0.585 31.545 31.700 -1.233 0.000 0.838 167 S N 2.889 118.498 115.700 -0.151 0.000 2.617 167 S HA 0.071 4.574 4.470 0.054 0.000 0.259 167 S C 1.212 175.799 174.600 -0.022 0.000 1.301 167 S CA -0.453 57.727 58.200 -0.033 0.000 0.984 167 S CB -0.127 63.136 63.200 0.106 0.000 0.954 167 S HN 0.350 nan 8.310 nan 0.000 0.572 168 L N 0.464 121.699 121.223 0.019 0.000 2.012 168 L HA -0.067 4.306 4.340 0.054 0.000 0.210 168 L C 2.227 179.160 176.870 0.106 0.000 1.073 168 L CA 2.063 56.917 54.840 0.023 0.000 0.748 168 L CB -1.482 40.580 42.059 0.006 0.000 0.891 168 L HN 0.855 nan 8.230 nan 0.000 0.431 169 Y N 0.841 121.174 120.300 0.054 0.000 2.145 169 Y HA -0.221 4.360 4.550 0.052 0.000 0.286 169 Y C 2.483 178.424 175.900 0.069 0.000 1.145 169 Y CA 2.125 60.262 58.100 0.061 0.000 1.148 169 Y CB -0.431 38.177 38.460 0.246 0.000 0.981 169 Y HN 0.432 nan 8.280 nan 0.000 0.507 170 E N -0.388 119.829 120.200 0.029 0.000 2.110 170 E HA -0.195 4.188 4.350 0.054 0.000 0.193 170 E C 2.036 178.598 176.600 -0.064 0.000 0.988 170 E CA 1.262 57.634 56.400 -0.048 0.000 0.804 170 E CB -0.054 29.699 29.700 0.088 0.000 0.745 170 E HN 0.477 nan 8.360 nan 0.000 0.458 171 E N 0.150 120.319 120.200 -0.052 0.000 2.153 171 E HA -0.173 4.209 4.350 0.054 0.000 0.194 171 E C 1.835 178.483 176.600 0.079 0.000 0.988 171 E CA 0.578 56.965 56.400 -0.022 0.000 0.811 171 E CB -0.190 29.483 29.700 -0.045 0.000 0.746 171 E HN 0.247 nan 8.360 nan 0.000 0.466 172 F N 1.621 121.526 119.950 -0.074 0.000 2.146 172 F HA -0.118 4.441 4.527 0.054 0.000 0.298 172 F C 2.061 177.856 175.800 -0.008 0.000 1.096 172 F CA 1.045 59.025 58.000 -0.034 0.000 1.275 172 F CB -0.352 38.607 39.000 -0.069 0.000 1.008 172 F HN -0.104 nan 8.300 nan 0.000 0.480 173 L N -0.163 120.872 121.223 -0.313 0.000 2.093 173 L HA -0.170 4.203 4.340 0.054 0.000 0.208 173 L C 2.594 179.309 176.870 -0.257 0.000 1.085 173 L CA 1.273 55.829 54.840 -0.473 0.000 0.755 173 L CB -0.675 41.001 42.059 -0.638 0.000 0.904 173 L HN 0.041 nan 8.230 nan 0.000 0.435 174 R N -0.954 119.494 120.500 -0.088 0.000 2.092 174 R HA -0.200 4.173 4.340 0.054 0.000 0.231 174 R C 2.315 178.635 176.300 0.034 0.000 1.119 174 R CA 1.604 57.711 56.100 0.012 0.000 0.970 174 R CB -0.520 29.815 30.300 0.058 0.000 0.864 174 R HN 0.303 nan 8.270 nan 0.000 0.440 175 Y N 1.690 121.958 120.300 -0.054 0.000 2.114 175 Y HA -0.196 4.390 4.550 0.060 0.000 0.284 175 Y C 1.870 177.800 175.900 0.049 0.000 1.143 175 Y CA 1.477 59.597 58.100 0.033 0.000 1.135 175 Y CB -0.376 38.100 38.460 0.026 0.000 0.980 175 Y HN -0.079 nan 8.280 nan 0.000 0.499 176 L N 0.214 121.208 121.223 -0.382 0.000 2.079 176 L HA -0.272 4.101 4.340 0.054 0.000 0.210 176 L C 2.842 179.620 176.870 -0.155 0.000 1.081 176 L CA 1.250 55.822 54.840 -0.446 0.000 0.752 176 L CB -1.138 40.532 42.059 -0.648 0.000 0.896 176 L HN 0.432 nan 8.230 nan 0.000 0.433 177 A N 0.122 122.857 122.820 -0.141 0.000 1.908 177 A HA -0.211 4.142 4.320 0.054 0.000 0.218 177 A C 2.351 179.890 177.584 -0.075 0.000 1.181 177 A CA 1.467 53.461 52.037 -0.072 0.000 0.627 177 A CB -0.495 18.484 19.000 -0.036 0.000 0.818 177 A HN 0.339 nan 8.150 nan 0.000 0.445 178 R N -2.074 118.374 120.500 -0.088 0.000 2.237 178 R HA -0.034 4.339 4.340 0.054 0.000 0.219 178 R C -0.016 176.034 176.300 -0.416 0.000 1.080 178 R CA 0.886 56.863 56.100 -0.206 0.000 0.995 178 R CB -0.218 29.976 30.300 -0.177 0.000 0.875 178 R HN 0.573 nan 8.270 nan 0.000 0.462 179 F N -0.655 119.168 119.950 -0.211 0.000 2.850 179 F HA 0.287 4.846 4.527 0.053 0.000 0.306 179 F C 1.243 176.924 175.800 -0.198 0.000 1.162 179 F CA 0.055 57.952 58.000 -0.172 0.000 1.327 179 F CB 1.281 40.158 39.000 -0.205 0.000 0.953 179 F HN 0.100 nan 8.300 nan 0.000 0.507 180 G N -0.501 108.238 108.800 -0.103 0.000 2.199 180 G HA2 -0.309 3.683 3.960 0.054 0.000 0.254 180 G HA3 -0.309 3.683 3.960 0.054 0.000 0.254 180 G C 0.150 174.918 174.900 -0.220 0.000 0.982 180 G CA -0.208 44.795 45.100 -0.162 0.000 0.632 180 G HN 0.473 nan 8.290 nan 0.000 0.529 181 H N 0.465 119.450 119.070 -0.142 0.000 2.771 181 H HA 0.510 5.098 4.556 0.054 0.000 0.364 181 H C 1.080 176.305 175.328 -0.171 0.000 1.133 181 H CA 0.608 56.532 56.048 -0.207 0.000 1.423 181 H CB 1.034 30.607 29.762 -0.315 0.000 1.425 181 H HN 0.472 nan 8.280 nan 0.000 0.606 182 A N 4.528 127.320 122.820 -0.046 0.000 3.048 182 A HA 0.125 4.477 4.320 0.054 0.000 0.264 182 A C -0.265 177.285 177.584 -0.056 0.000 1.796 182 A CA -0.233 51.773 52.037 -0.052 0.000 1.445 182 A CB -1.065 17.907 19.000 -0.047 0.000 1.074 182 A HN 0.385 nan 8.150 nan 0.000 0.621 183 I N 1.953 122.495 120.570 -0.048 0.000 2.331 183 I HA 0.265 4.468 4.170 0.054 0.000 0.292 183 I C -2.043 174.126 176.117 0.088 0.000 0.998 183 I CA -2.560 58.725 61.300 -0.024 0.000 1.267 183 I CB 0.574 38.527 38.000 -0.078 0.000 1.386 183 I HN 0.232 nan 8.210 nan 0.000 0.476 184 P HA -0.021 nan 4.420 nan 0.000 0.267 184 P C 0.634 178.009 177.300 0.126 0.000 1.201 184 P CA 0.009 63.199 63.100 0.150 0.000 0.775 184 P CB 0.690 32.498 31.700 0.181 0.000 0.854 185 Q N 1.778 121.590 119.800 0.021 0.000 2.224 185 Q HA -0.223 4.149 4.340 0.054 0.000 0.203 185 Q C 1.926 177.894 176.000 -0.053 0.000 0.970 185 Q CA 1.638 57.440 55.803 -0.002 0.000 0.865 185 Q CB -0.363 28.360 28.738 -0.024 0.000 0.922 185 Q HN 0.534 nan 8.270 nan 0.000 0.445 186 Q N -1.569 118.125 119.800 -0.176 0.000 2.291 186 Q HA -0.193 4.180 4.340 0.054 0.000 0.206 186 Q C 0.781 176.575 176.000 -0.345 0.000 0.976 186 Q CA 1.446 57.061 55.803 -0.314 0.000 0.875 186 Q CB -0.454 28.022 28.738 -0.436 0.000 0.927 186 Q HN 0.474 nan 8.270 nan 0.000 0.450 187 Y N 0.930 121.247 120.300 0.027 0.000 2.583 187 Y HA 0.017 4.600 4.550 0.054 0.000 0.293 187 Y C 2.061 178.103 175.900 0.235 0.000 1.157 187 Y CA 0.510 58.697 58.100 0.145 0.000 1.315 187 Y CB 0.134 38.659 38.460 0.109 0.000 1.021 187 Y HN 0.166 nan 8.280 nan 0.000 0.536 188 Q N 0.152 120.080 119.800 0.212 0.000 2.245 188 Q HA 0.248 4.621 4.340 0.054 0.000 0.201 188 Q C 0.389 176.524 176.000 0.225 0.000 0.955 188 Q CA 0.849 56.770 55.803 0.195 0.000 0.870 188 Q CB 0.246 29.040 28.738 0.094 0.000 0.945 188 Q HN 0.320 nan 8.270 nan 0.000 0.461 189 A N 0.688 123.550 122.820 0.069 0.000 2.547 189 A HA 0.601 4.954 4.320 0.054 0.000 0.300 189 A C -0.799 176.548 177.584 -0.396 0.000 1.061 189 A CA -0.850 51.157 52.037 -0.050 0.000 0.808 189 A CB 1.091 20.094 19.000 0.006 0.000 1.304 189 A HN 0.250 nan 8.150 nan 0.000 0.393 190 R N 0.689 120.671 120.500 -0.864 0.000 2.756 190 R HA 0.607 4.979 4.340 0.054 0.000 0.273 190 R C -1.521 174.217 176.300 -0.935 0.000 1.030 190 R CA -0.864 54.748 56.100 -0.814 0.000 0.887 190 R CB 0.559 30.371 30.300 -0.814 0.000 1.274 190 R HN 0.420 nan 8.270 nan 0.000 0.461 191 D N 0.560 120.640 120.400 -0.535 0.000 2.367 191 D HA 0.070 4.743 4.640 0.054 0.000 0.255 191 D C -0.044 176.098 176.300 -0.264 0.000 1.300 191 D CA -0.219 53.581 54.000 -0.333 0.000 0.959 191 D CB -0.017 40.679 40.800 -0.173 0.000 1.064 191 D HN 0.487 nan 8.370 nan 0.000 0.509 192 W N 1.661 122.959 121.300 -0.003 0.000 2.525 192 W HA -0.107 4.591 4.660 0.063 0.000 0.259 192 W C 2.473 178.977 176.519 -0.024 0.000 1.253 192 W CA 0.818 58.165 57.345 0.003 0.000 1.262 192 W CB -0.228 29.235 29.460 0.005 0.000 1.122 192 W HN 0.439 nan 8.180 nan 0.000 0.607 193 T N -2.022 112.611 114.554 0.132 0.000 3.035 193 T HA 0.189 4.572 4.350 0.054 0.000 0.268 193 T C 0.964 175.661 174.700 -0.007 0.000 1.109 193 T CA 0.466 62.586 62.100 0.034 0.000 1.119 193 T CB -0.361 68.516 68.868 0.016 0.000 0.900 193 T HN 0.003 nan 8.240 nan 0.000 0.503 194 A N 1.439 124.266 122.820 0.012 0.000 2.309 194 A HA 0.755 5.107 4.320 0.054 0.000 0.290 194 A C 0.735 178.348 177.584 0.049 0.000 1.206 194 A CA -0.464 51.575 52.037 0.004 0.000 0.850 194 A CB -0.174 18.813 19.000 -0.021 0.000 1.118 194 A HN 0.746 nan 8.150 nan 0.000 0.523 195 A N 2.483 125.323 122.820 0.034 0.000 2.531 195 A HA 0.329 4.682 4.320 0.054 0.000 0.236 195 A C 0.460 178.135 177.584 0.153 0.000 1.062 195 A CA 0.081 52.169 52.037 0.086 0.000 0.760 195 A CB -0.463 18.563 19.000 0.044 0.000 0.995 195 A HN 1.155 nan 8.150 nan 0.000 0.501 196 H N 1.370 120.537 119.070 0.162 0.000 3.094 196 H HA 0.244 4.834 4.556 0.056 0.000 0.320 196 H C 0.006 175.440 175.328 0.177 0.000 1.000 196 H CA 1.265 57.447 56.048 0.223 0.000 1.413 196 H CB 0.466 30.438 29.762 0.351 0.000 1.405 196 H HN 0.554 nan 8.280 nan 0.000 0.586 197 V N 5.447 125.133 119.914 -0.381 0.000 2.439 197 V HA 0.591 4.743 4.120 0.054 0.000 0.282 197 V C 0.070 175.912 176.094 -0.420 0.000 1.039 197 V CA -0.236 61.895 62.300 -0.282 0.000 0.913 197 V CB 0.381 32.124 31.823 -0.134 0.000 0.983 197 V HN 1.177 nan 8.190 nan 0.000 0.460 198 A N 4.997 127.747 122.820 -0.118 0.000 2.587 198 A HA 0.246 4.598 4.320 0.054 0.000 0.235 198 A C 0.093 177.717 177.584 0.068 0.000 1.044 198 A CA 0.561 52.636 52.037 0.063 0.000 0.754 198 A CB -0.117 18.953 19.000 0.116 0.000 0.968 198 A HN 0.976 nan 8.150 nan 0.000 0.509 199 D N 1.420 121.935 120.400 0.191 0.000 2.469 199 D HA 0.272 4.945 4.640 0.054 0.000 0.251 199 D C -0.082 176.333 176.300 0.191 0.000 1.173 199 D CA -0.508 53.605 54.000 0.188 0.000 0.882 199 D CB 0.927 41.908 40.800 0.302 0.000 1.129 199 D HN 0.411 nan 8.370 nan 0.000 0.549 200 D N 1.471 121.952 120.400 0.134 0.000 2.310 200 D HA -0.123 4.550 4.640 0.054 0.000 0.212 200 D C 1.836 178.204 176.300 0.112 0.000 0.965 200 D CA 1.078 55.150 54.000 0.121 0.000 0.879 200 D CB 0.048 40.900 40.800 0.086 0.000 0.921 200 D HN 0.587 nan 8.370 nan 0.000 0.510 201 T N -1.701 112.918 114.554 0.108 0.000 3.072 201 T HA 0.004 4.386 4.350 0.054 0.000 0.266 201 T C 1.975 176.714 174.700 0.066 0.000 1.127 201 T CA 0.249 62.397 62.100 0.080 0.000 1.107 201 T CB -0.293 68.619 68.868 0.073 0.000 0.910 201 T HN 0.147 nan 8.240 nan 0.000 0.513 202 L N -0.038 121.246 121.223 0.102 0.000 2.492 202 L HA 0.259 4.632 4.340 0.054 0.000 0.223 202 L C 2.982 179.906 176.870 0.090 0.000 1.132 202 L CA 0.228 55.090 54.840 0.037 0.000 0.850 202 L CB -0.468 41.676 42.059 0.141 0.000 0.966 202 L HN 0.242 nan 8.230 nan 0.000 0.454 203 R N 1.251 121.844 120.500 0.154 0.000 2.080 203 R HA -0.165 4.208 4.340 0.054 0.000 0.236 203 R C -0.514 175.861 176.300 0.125 0.000 1.137 203 R CA 1.844 58.051 56.100 0.179 0.000 0.943 203 R CB -1.009 29.373 30.300 0.138 0.000 0.846 203 R HN 0.205 nan 8.270 nan 0.000 0.431 204 P HA -0.083 nan 4.420 nan 0.000 0.218 204 P C 1.389 178.691 177.300 0.002 0.000 1.149 204 P CA 0.895 64.019 63.100 0.040 0.000 0.817 204 P CB 0.000 31.712 31.700 0.020 0.000 0.785 205 V N -1.082 118.777 119.914 -0.091 0.000 2.261 205 V HA -0.235 3.918 4.120 0.054 0.000 0.246 205 V C 2.178 178.129 176.094 -0.239 0.000 1.047 205 V CA 1.900 64.051 62.300 -0.248 0.000 1.015 205 V CB -1.434 30.094 31.823 -0.492 0.000 0.642 205 V HN -0.036 nan 8.190 nan 0.000 0.446 206 F N 0.325 120.316 119.950 0.068 0.000 2.259 206 F HA -0.014 4.545 4.527 0.053 0.000 0.298 206 F C 2.391 178.335 175.800 0.239 0.000 1.088 206 F CA 0.880 58.983 58.000 0.171 0.000 1.358 206 F CB -0.667 38.469 39.000 0.227 0.000 1.040 206 F HN 0.198 nan 8.300 nan 0.000 0.505 207 E N 0.073 120.448 120.200 0.292 0.000 2.085 207 E HA -0.249 4.133 4.350 0.054 0.000 0.194 207 E C 2.377 179.101 176.600 0.206 0.000 0.994 207 E CA 1.066 57.598 56.400 0.221 0.000 0.801 207 E CB -0.226 29.556 29.700 0.136 0.000 0.743 207 E HN 0.282 nan 8.360 nan 0.000 0.453 208 R N 0.839 121.424 120.500 0.141 0.000 2.081 208 R HA -0.144 4.229 4.340 0.054 0.000 0.235 208 R C 2.272 178.677 176.300 0.175 0.000 1.131 208 R CA 1.115 57.291 56.100 0.126 0.000 0.960 208 R CB -0.189 30.139 30.300 0.046 0.000 0.856 208 R HN 0.161 nan 8.270 nan 0.000 0.436 209 I N -0.307 120.333 120.570 0.118 0.000 2.179 209 I HA -0.290 3.913 4.170 0.054 0.000 0.242 209 I C 1.795 177.979 176.117 0.110 0.000 1.088 209 I CA 1.395 62.774 61.300 0.130 0.000 1.357 209 I CB -0.340 37.701 38.000 0.070 0.000 1.051 209 I HN 0.180 nan 8.210 nan 0.000 0.409 210 Y N 0.786 121.168 120.300 0.136 0.000 2.352 210 Y HA -0.152 4.431 4.550 0.055 0.000 0.292 210 Y C 2.136 178.004 175.900 -0.055 0.000 1.136 210 Y CA 1.114 59.238 58.100 0.040 0.000 1.227 210 Y CB -0.101 38.435 38.460 0.126 0.000 0.991 210 Y HN 0.215 nan 8.280 nan 0.000 0.545 211 E N -0.711 119.581 120.200 0.154 0.000 2.474 211 E HA 0.061 4.444 4.350 0.054 0.000 0.195 211 E C -0.179 176.448 176.600 0.045 0.000 1.039 211 E CA 0.061 56.513 56.400 0.086 0.000 0.881 211 E CB 0.235 29.997 29.700 0.103 0.000 0.970 211 E HN 0.357 nan 8.360 nan 0.000 0.486 212 N N 0.793 119.526 118.700 0.056 0.000 2.672 212 N HA 0.000 4.773 4.740 0.054 0.000 0.295 212 N C 0.567 176.049 175.510 -0.047 0.000 1.924 212 N CA 0.184 53.248 53.050 0.023 0.000 0.851 212 N CB 1.283 39.832 38.487 0.104 0.000 1.281 212 N HN 0.071 nan 8.380 nan 0.000 0.494 213 T N -2.547 111.895 114.554 -0.187 0.000 2.881 213 T HA -0.115 4.267 4.350 0.054 0.000 0.270 213 T C 1.162 175.782 174.700 -0.134 0.000 1.068 213 T CA 1.189 63.099 62.100 -0.317 0.000 1.131 213 T CB 0.133 68.585 68.868 -0.694 0.000 0.871 213 T HN -0.031 nan 8.240 nan 0.000 0.479 214 D N 1.282 121.613 120.400 -0.116 0.000 2.123 214 D HA -0.073 4.599 4.640 0.054 0.000 0.196 214 D C 2.250 178.475 176.300 -0.125 0.000 0.992 214 D CA 1.119 55.066 54.000 -0.088 0.000 0.833 214 D CB -0.297 40.456 40.800 -0.079 0.000 0.954 214 D HN 0.486 nan 8.370 nan 0.000 0.455 215 R N -0.681 119.677 120.500 -0.236 0.000 2.100 215 R HA -0.065 4.308 4.340 0.054 0.000 0.220 215 R C 0.545 176.584 176.300 -0.435 0.000 1.091 215 R CA 0.701 56.544 56.100 -0.428 0.000 0.986 215 R CB 0.107 29.964 30.300 -0.738 0.000 0.888 215 R HN 0.145 nan 8.270 nan 0.000 0.444 216 Y N -1.946 118.372 120.300 0.029 0.000 2.781 216 Y HA 0.196 4.778 4.550 0.053 0.000 0.326 216 Y C 1.313 177.265 175.900 0.086 0.000 1.019 216 Y CA -0.682 57.464 58.100 0.076 0.000 1.372 216 Y CB -1.018 37.514 38.460 0.120 0.000 1.260 216 Y HN 0.228 nan 8.280 nan 0.000 0.546 217 W N 0.426 121.821 121.300 0.157 0.000 2.358 217 W HA -0.170 4.523 4.660 0.054 0.000 0.303 217 W C 2.197 178.824 176.519 0.181 0.000 1.208 217 W CA 1.649 59.105 57.345 0.184 0.000 1.274 217 W CB -0.636 28.890 29.460 0.111 0.000 1.138 217 W HN 0.228 nan 8.180 nan 0.000 0.515 218 R N -0.063 120.526 120.500 0.148 0.000 2.073 218 R HA -0.127 4.245 4.340 0.054 0.000 0.234 218 R C 2.068 178.459 176.300 0.151 0.000 1.134 218 R CA 1.958 58.127 56.100 0.115 0.000 0.952 218 R CB -0.618 29.740 30.300 0.097 0.000 0.850 218 R HN 0.547 nan 8.270 nan 0.000 0.433 219 E N -0.253 120.088 120.200 0.236 0.000 2.077 219 E HA -0.214 4.169 4.350 0.054 0.000 0.193 219 E C 1.635 178.365 176.600 0.217 0.000 0.989 219 E CA 1.141 57.708 56.400 0.279 0.000 0.800 219 E CB -0.327 29.465 29.700 0.153 0.000 0.746 219 E HN 0.336 nan 8.360 nan 0.000 0.452 220 Y N 1.475 121.769 120.300 -0.010 0.000 2.181 220 Y HA -0.243 4.340 4.550 0.056 0.000 0.288 220 Y C 2.377 178.173 175.900 -0.174 0.000 1.146 220 Y CA 1.646 59.625 58.100 -0.202 0.000 1.164 220 Y CB -0.645 37.709 38.460 -0.176 0.000 0.982 220 Y HN 0.112 nan 8.280 nan 0.000 0.515 221 S N -0.235 115.366 115.700 -0.166 0.000 2.402 221 S HA -0.182 4.321 4.470 0.054 0.000 0.229 221 S C 2.037 176.484 174.600 -0.255 0.000 1.021 221 S CA 1.472 59.509 58.200 -0.272 0.000 0.974 221 S CB -1.014 62.105 63.200 -0.134 0.000 0.800 221 S HN 0.512 nan 8.310 nan 0.000 0.484 222 L N 0.576 121.680 121.223 -0.199 0.000 2.109 222 L HA -0.029 4.344 4.340 0.054 0.000 0.207 222 L C 2.881 179.438 176.870 -0.521 0.000 1.086 222 L CA 0.773 55.409 54.840 -0.340 0.000 0.760 222 L CB -0.702 41.185 42.059 -0.286 0.000 0.910 222 L HN 0.432 nan 8.230 nan 0.000 0.437 223 C N -0.220 118.871 119.300 -0.348 0.000 2.413 223 C HA -0.144 4.349 4.460 0.054 0.000 0.276 223 C C 2.753 177.556 174.990 -0.310 0.000 1.236 223 C CA 0.613 59.440 59.018 -0.319 0.000 1.735 223 C CB -0.635 27.056 27.740 -0.082 0.000 2.031 223 C HN 0.490 nan 8.230 nan 0.000 0.474 224 E N 0.865 120.890 120.200 -0.292 0.000 2.106 224 E HA -0.140 4.243 4.350 0.054 0.000 0.192 224 E C 1.665 178.127 176.600 -0.229 0.000 0.984 224 E CA 1.138 57.391 56.400 -0.245 0.000 0.806 224 E CB -0.563 28.948 29.700 -0.316 0.000 0.750 224 E HN 0.612 nan 8.360 nan 0.000 0.458 225 D N 0.663 120.903 120.400 -0.267 0.000 2.097 225 D HA -0.121 4.552 4.640 0.054 0.000 0.195 225 D C 2.207 178.364 176.300 -0.237 0.000 0.989 225 D CA 0.664 54.527 54.000 -0.229 0.000 0.827 225 D CB -0.276 40.373 40.800 -0.252 0.000 0.966 225 D HN 0.161 nan 8.370 nan 0.000 0.456 226 L N 0.292 121.284 121.223 -0.386 0.000 2.046 226 L HA -0.145 4.228 4.340 0.054 0.000 0.208 226 L C 2.534 179.326 176.870 -0.130 0.000 1.077 226 L CA 0.556 55.117 54.840 -0.466 0.000 0.747 226 L CB -0.313 41.155 42.059 -0.984 0.000 0.896 226 L HN -0.046 nan 8.230 nan 0.000 0.432 227 V N -0.312 119.502 119.914 -0.167 0.000 2.343 227 V HA -0.291 3.861 4.120 0.054 0.000 0.247 227 V C 2.130 178.266 176.094 0.070 0.000 1.051 227 V CA 1.816 64.071 62.300 -0.075 0.000 1.036 227 V CB -0.534 31.124 31.823 -0.275 0.000 0.654 227 V HN 0.432 nan 8.190 nan 0.000 0.451 228 D N 0.105 120.507 120.400 0.003 0.000 2.104 228 D HA -0.151 4.522 4.640 0.054 0.000 0.194 228 D C 2.185 178.544 176.300 0.098 0.000 0.994 228 D CA 1.433 55.455 54.000 0.037 0.000 0.830 228 D CB -0.387 40.402 40.800 -0.018 0.000 0.959 228 D HN 0.316 nan 8.370 nan 0.000 0.452 229 V N 0.759 120.729 119.914 0.094 0.000 2.343 229 V HA -0.230 3.923 4.120 0.054 0.000 0.247 229 V C 2.461 178.692 176.094 0.229 0.000 1.051 229 V CA 1.961 64.341 62.300 0.132 0.000 1.036 229 V CB -0.425 31.449 31.823 0.085 0.000 0.654 229 V HN 0.214 nan 8.190 nan 0.000 0.451 230 E N -0.039 120.358 120.200 0.328 0.000 2.077 230 E HA -0.210 4.172 4.350 0.054 0.000 0.193 230 E C 2.175 178.984 176.600 0.350 0.000 0.989 230 E CA 1.908 58.513 56.400 0.342 0.000 0.800 230 E CB -0.231 29.716 29.700 0.411 0.000 0.746 230 E HN 0.583 nan 8.360 nan 0.000 0.452 231 T N 0.346 115.090 114.554 0.317 0.000 2.720 231 T HA -0.220 4.163 4.350 0.054 0.000 0.268 231 T C 1.802 176.637 174.700 0.224 0.000 1.037 231 T CA 1.569 63.818 62.100 0.249 0.000 1.144 231 T CB -0.301 68.692 68.868 0.208 0.000 0.864 231 T HN 0.174 nan 8.240 nan 0.000 0.444 232 Q N 0.190 120.122 119.800 0.220 0.000 2.119 232 Q HA 0.034 4.407 4.340 0.054 0.000 0.201 232 Q C 1.811 177.985 176.000 0.290 0.000 0.972 232 Q CA 1.332 57.259 55.803 0.207 0.000 0.847 232 Q CB -0.627 28.202 28.738 0.152 0.000 0.903 232 Q HN 0.592 nan 8.270 nan 0.000 0.433 233 F N 0.176 120.249 119.950 0.204 0.000 2.186 233 F HA -0.196 4.361 4.527 0.050 0.000 0.299 233 F C 2.038 178.055 175.800 0.361 0.000 1.090 233 F CA 1.326 59.490 58.000 0.273 0.000 1.307 233 F CB 0.133 39.277 39.000 0.240 0.000 1.019 233 F HN 0.132 nan 8.300 nan 0.000 0.489 234 Q N 0.310 120.416 119.800 0.510 0.000 2.119 234 Q HA -0.154 4.219 4.340 0.054 0.000 0.201 234 Q C 2.463 178.634 176.000 0.285 0.000 0.972 234 Q CA 1.323 57.341 55.803 0.358 0.000 0.847 234 Q CB -0.610 28.247 28.738 0.197 0.000 0.903 234 Q HN 0.491 nan 8.270 nan 0.000 0.433 235 L N -1.018 120.354 121.223 0.248 0.000 2.046 235 L HA -0.188 4.185 4.340 0.054 0.000 0.208 235 L C 2.265 179.282 176.870 0.244 0.000 1.077 235 L CA 1.332 56.297 54.840 0.210 0.000 0.747 235 L CB -0.520 41.640 42.059 0.168 0.000 0.896 235 L HN 0.305 nan 8.230 nan 0.000 0.432 236 W N 1.244 122.606 121.300 0.104 0.000 2.333 236 W HA -0.227 4.470 4.660 0.061 0.000 0.316 236 W C 2.762 179.325 176.519 0.073 0.000 1.215 236 W CA 1.557 58.970 57.345 0.114 0.000 1.278 236 W CB -0.128 29.310 29.460 -0.037 0.000 1.154 236 W HN -0.084 nan 8.180 nan 0.000 0.486 237 R N -0.937 119.769 120.500 0.343 0.000 2.091 237 R HA -0.218 4.155 4.340 0.054 0.000 0.238 237 R C 2.307 178.550 176.300 -0.096 0.000 1.136 237 R CA 1.944 58.146 56.100 0.169 0.000 0.959 237 R CB -1.229 29.294 30.300 0.370 0.000 0.856 237 R HN 0.281 nan 8.270 nan 0.000 0.437 238 F N 1.570 121.441 119.950 -0.130 0.000 2.146 238 F HA -0.135 4.424 4.527 0.053 0.000 0.298 238 F C 2.340 177.924 175.800 -0.361 0.000 1.096 238 F CA 1.444 59.332 58.000 -0.187 0.000 1.275 238 F CB 0.033 38.972 39.000 -0.100 0.000 1.008 238 F HN -0.164 nan 8.300 nan 0.000 0.480 239 R N -1.153 119.122 120.500 -0.375 0.000 2.075 239 R HA -0.197 4.175 4.340 0.054 0.000 0.232 239 R C 2.196 177.671 176.300 -1.375 0.000 1.126 239 R CA 1.560 57.241 56.100 -0.698 0.000 0.963 239 R CB -1.027 28.986 30.300 -0.479 0.000 0.858 239 R HN 0.438 nan 8.270 nan 0.000 0.435 240 H N 0.951 118.905 119.070 -1.858 0.000 2.290 240 H HA -0.094 4.496 4.556 0.056 0.000 0.298 240 H C 2.115 176.768 175.328 -1.125 0.000 1.087 240 H CA 2.043 56.871 56.048 -2.034 0.000 1.291 240 H CB -0.166 28.574 29.762 -1.703 0.000 1.369 240 H HN -0.007 nan 8.280 nan 0.000 0.492 241 M N -0.163 118.887 119.600 -0.918 0.000 2.108 241 M HA -0.182 4.331 4.480 0.054 0.000 0.261 241 M C 1.912 177.757 176.300 -0.758 0.000 1.066 241 M CA 1.551 56.400 55.300 -0.752 0.000 1.107 241 M CB -0.088 32.200 32.600 -0.520 0.000 1.356 241 M HN 0.302 nan 8.290 nan 0.000 0.406 242 R N -0.623 119.374 120.500 -0.837 0.000 2.115 242 R HA -0.046 4.327 4.340 0.054 0.000 0.230 242 R C 1.975 177.951 176.300 -0.540 0.000 1.111 242 R CA 1.616 57.315 56.100 -0.668 0.000 0.976 242 R CB -1.500 28.416 30.300 -0.641 0.000 0.870 242 R HN 0.429 nan 8.270 nan 0.000 0.445 243 T N 1.053 115.221 114.554 -0.642 0.000 2.777 243 T HA -0.061 4.322 4.350 0.054 0.000 0.266 243 T C 2.073 176.501 174.700 -0.452 0.000 1.040 243 T CA 1.281 63.088 62.100 -0.489 0.000 1.141 243 T CB -0.184 68.366 68.868 -0.530 0.000 0.868 243 T HN -0.045 nan 8.240 nan 0.000 0.444 244 V N 1.740 121.299 119.914 -0.592 0.000 2.287 244 V HA -0.228 3.925 4.120 0.054 0.000 0.248 244 V C 2.512 178.356 176.094 -0.416 0.000 1.053 244 V CA 1.750 63.760 62.300 -0.484 0.000 1.027 244 V CB -0.660 30.831 31.823 -0.553 0.000 0.646 244 V HN 0.487 nan 8.190 nan 0.000 0.447 245 M N 0.093 119.408 119.600 -0.475 0.000 2.108 245 M HA -0.218 4.294 4.480 0.054 0.000 0.261 245 M C 2.362 178.462 176.300 -0.333 0.000 1.066 245 M CA 2.204 57.215 55.300 -0.481 0.000 1.107 245 M CB -0.473 31.842 32.600 -0.475 0.000 1.356 245 M HN 0.446 nan 8.290 nan 0.000 0.406 246 R N -0.639 119.695 120.500 -0.276 0.000 2.240 246 R HA 0.046 4.418 4.340 0.054 0.000 0.203 246 R C 1.421 177.628 176.300 -0.154 0.000 1.011 246 R CA 0.719 56.709 56.100 -0.184 0.000 1.007 246 R CB -0.270 29.940 30.300 -0.152 0.000 0.911 246 R HN 0.190 nan 8.270 nan 0.000 0.468 247 V N 1.653 121.451 119.914 -0.193 0.000 2.581 247 V HA 0.018 4.170 4.120 0.054 0.000 0.240 247 V C 2.054 178.085 176.094 -0.105 0.000 1.054 247 V CA 1.337 63.535 62.300 -0.170 0.000 1.076 247 V CB 0.141 31.791 31.823 -0.288 0.000 0.748 247 V HN 0.505 nan 8.190 nan 0.000 0.474 248 I N -2.880 117.613 120.570 -0.129 0.000 4.154 248 I HA 0.672 4.874 4.170 0.054 0.000 0.334 248 I C 1.215 177.261 176.117 -0.117 0.000 1.371 248 I CA 0.547 61.806 61.300 -0.068 0.000 1.110 248 I CB 0.216 38.202 38.000 -0.024 0.000 1.085 248 I HN 0.299 nan 8.210 nan 0.000 0.398 249 G N 2.738 111.409 108.800 -0.215 0.000 2.583 249 G HA2 -0.350 3.642 3.960 0.054 0.000 0.292 249 G HA3 -0.350 3.642 3.960 0.054 0.000 0.292 249 G C -0.049 174.588 174.900 -0.438 0.000 1.203 249 G CA 0.765 45.681 45.100 -0.306 0.000 0.987 249 G HN 0.357 nan 8.290 nan 0.000 0.554 250 F N 2.917 122.835 119.950 -0.053 0.000 2.660 250 F HA 0.358 4.918 4.527 0.055 0.000 0.297 250 F C 1.613 177.390 175.800 -0.038 0.000 1.132 250 F CA 0.173 58.146 58.000 -0.046 0.000 1.372 250 F CB 0.286 39.262 39.000 -0.040 0.000 1.003 250 F HN 0.122 nan 8.300 nan 0.000 0.524 251 K N 1.030 121.463 120.400 0.055 0.000 2.380 251 K HA 0.159 4.512 4.320 0.054 0.000 0.267 251 K C 0.689 177.298 176.600 0.015 0.000 0.990 251 K CA -0.302 56.001 56.287 0.027 0.000 0.946 251 K CB 0.652 33.151 32.500 -0.001 0.000 0.937 251 K HN 0.181 nan 8.250 nan 0.000 0.491 252 R N 0.312 120.814 120.500 0.003 0.000 2.738 252 R HA 0.057 4.429 4.340 0.054 0.000 0.268 252 R C 0.646 176.934 176.300 -0.020 0.000 1.062 252 R CA -0.146 55.945 56.100 -0.015 0.000 1.158 252 R CB 0.323 30.603 30.300 -0.033 0.000 1.046 252 R HN 0.722 nan 8.270 nan 0.000 0.493 253 G N -0.418 108.364 108.800 -0.029 0.000 2.507 253 G HA2 0.072 4.065 3.960 0.054 0.000 0.271 253 G HA3 0.072 4.065 3.960 0.054 0.000 0.271 253 G C 1.098 175.991 174.900 -0.013 0.000 1.189 253 G CA -0.455 44.641 45.100 -0.007 0.000 0.859 253 G HN 0.698 nan 8.290 nan 0.000 0.542 254 T N -1.187 113.382 114.554 0.024 0.000 2.849 254 T HA -0.083 4.299 4.350 0.054 0.000 0.270 254 T C 2.266 176.969 174.700 0.005 0.000 1.066 254 T CA 1.461 63.571 62.100 0.016 0.000 1.130 254 T CB -0.230 68.670 68.868 0.053 0.000 0.864 254 T HN 0.610 nan 8.240 nan 0.000 0.481 255 G N 0.492 109.298 108.800 0.010 0.000 2.598 255 G HA2 0.374 4.366 3.960 0.054 0.000 0.215 255 G HA3 0.374 4.366 3.960 0.054 0.000 0.215 255 G C 1.251 176.084 174.900 -0.111 0.000 1.131 255 G CA 0.123 45.216 45.100 -0.012 0.000 0.785 255 G HN 1.247 nan 8.290 nan 0.000 0.539 256 G N -0.681 108.044 108.800 -0.125 0.000 2.179 256 G HA2 -0.171 3.821 3.960 0.054 0.000 0.220 256 G HA3 -0.171 3.821 3.960 0.054 0.000 0.220 256 G C 0.653 175.405 174.900 -0.245 0.000 0.990 256 G CA 0.782 45.787 45.100 -0.158 0.000 0.646 256 G HN 1.428 nan 8.290 nan 0.000 0.517 257 S N -0.061 115.443 115.700 -0.328 0.000 2.681 257 S HA 0.651 5.154 4.470 0.054 0.000 0.270 257 S C 1.817 176.290 174.600 -0.211 0.000 1.209 257 S CA 0.893 58.823 58.200 -0.449 0.000 0.988 257 S CB 1.531 64.272 63.200 -0.764 0.000 1.006 257 S HN 1.500 nan 8.310 nan 0.000 0.558 258 S N 0.175 115.781 115.700 -0.156 0.000 2.555 258 S HA 0.347 4.850 4.470 0.054 0.000 0.230 258 S C 1.454 176.076 174.600 0.036 0.000 0.978 258 S CA 0.475 58.659 58.200 -0.026 0.000 0.934 258 S CB -1.593 61.618 63.200 0.019 0.000 0.766 258 S HN 2.067 nan 8.310 nan 0.000 0.533 259 G N 0.921 109.750 108.800 0.049 0.000 2.596 259 G HA2 -0.340 3.653 3.960 0.054 0.000 0.258 259 G HA3 -0.340 3.653 3.960 0.054 0.000 0.258 259 G C 0.628 175.578 174.900 0.083 0.000 1.207 259 G CA -0.012 45.123 45.100 0.058 0.000 0.954 259 G HN 0.738 nan 8.290 nan 0.000 0.551 260 V N 2.255 122.167 119.914 -0.003 0.000 2.317 260 V HA -0.114 4.038 4.120 0.054 0.000 0.251 260 V C 3.266 179.405 176.094 0.075 0.000 1.065 260 V CA 3.631 65.904 62.300 -0.045 0.000 1.049 260 V CB -1.406 30.297 31.823 -0.199 0.000 0.651 260 V HN 1.568 nan 8.190 nan 0.000 0.450 261 G N -1.206 107.688 108.800 0.157 0.000 2.440 261 G HA2 -0.324 3.669 3.960 0.054 0.000 0.218 261 G HA3 -0.324 3.669 3.960 0.054 0.000 0.218 261 G C 1.528 176.528 174.900 0.166 0.000 1.154 261 G CA 1.034 46.225 45.100 0.152 0.000 0.767 261 G HN 0.481 nan 8.290 nan 0.000 0.552 262 F N 1.260 121.227 119.950 0.028 0.000 2.134 262 F HA 0.066 4.625 4.527 0.055 0.000 0.299 262 F C 2.450 178.288 175.800 0.063 0.000 1.097 262 F CA 0.979 58.997 58.000 0.030 0.000 1.264 262 F CB -0.219 38.776 39.000 -0.008 0.000 1.001 262 F HN 0.047 nan 8.300 nan 0.000 0.479 263 L N -0.411 120.841 121.223 0.048 0.000 2.093 263 L HA -0.209 4.163 4.340 0.054 0.000 0.208 263 L C 2.395 179.252 176.870 -0.023 0.000 1.085 263 L CA 1.200 56.032 54.840 -0.013 0.000 0.755 263 L CB -0.821 41.256 42.059 0.029 0.000 0.904 263 L HN 0.172 nan 8.230 nan 0.000 0.435 264 Q N -0.320 119.478 119.800 -0.002 0.000 2.226 264 Q HA -0.231 4.142 4.340 0.054 0.000 0.204 264 Q C 2.193 178.191 176.000 -0.004 0.000 0.975 264 Q CA 1.184 56.993 55.803 0.012 0.000 0.866 264 Q CB -0.062 28.698 28.738 0.036 0.000 0.915 264 Q HN 0.582 nan 8.270 nan 0.000 0.440 265 Q N -0.247 119.533 119.800 -0.034 0.000 2.167 265 Q HA -0.099 4.274 4.340 0.054 0.000 0.202 265 Q C 2.012 177.969 176.000 -0.072 0.000 0.970 265 Q CA 1.128 56.902 55.803 -0.048 0.000 0.855 265 Q CB -0.049 28.660 28.738 -0.049 0.000 0.911 265 Q HN 0.363 nan 8.270 nan 0.000 0.438 266 A N 0.621 123.387 122.820 -0.089 0.000 1.929 266 A HA -0.090 4.263 4.320 0.054 0.000 0.216 266 A C 1.981 179.555 177.584 -0.016 0.000 1.176 266 A CA 0.704 52.715 52.037 -0.044 0.000 0.628 266 A CB -0.458 18.558 19.000 0.027 0.000 0.816 266 A HN 0.276 nan 8.150 nan 0.000 0.444 267 L N -0.730 120.504 121.223 0.019 0.000 2.265 267 L HA -0.166 4.206 4.340 0.054 0.000 0.215 267 L C 2.691 179.542 176.870 -0.031 0.000 1.117 267 L CA 0.914 55.775 54.840 0.035 0.000 0.782 267 L CB -0.200 41.907 42.059 0.080 0.000 0.914 267 L HN 0.430 nan 8.230 nan 0.000 0.441 268 A N -0.792 121.999 122.820 -0.048 0.000 2.238 268 A HA 0.200 4.552 4.320 0.054 0.000 0.208 268 A C 0.957 178.471 177.584 -0.116 0.000 1.177 268 A CA -0.015 51.980 52.037 -0.071 0.000 0.804 268 A CB -0.251 18.723 19.000 -0.043 0.000 0.823 268 A HN 0.230 nan 8.150 nan 0.000 0.482 269 L N -0.549 120.582 121.223 -0.155 0.000 2.421 269 L HA 0.434 4.806 4.340 0.054 0.000 0.263 269 L C 0.474 177.138 176.870 -0.343 0.000 1.122 269 L CA -0.304 54.397 54.840 -0.231 0.000 0.804 269 L CB 1.360 43.256 42.059 -0.272 0.000 1.150 269 L HN 0.110 nan 8.230 nan 0.000 0.457 270 T N -0.390 113.953 114.554 -0.352 0.000 2.861 270 T HA 0.423 4.805 4.350 0.054 0.000 0.287 270 T C 0.558 175.001 174.700 -0.429 0.000 1.003 270 T CA -0.407 61.453 62.100 -0.400 0.000 0.977 270 T CB 0.706 69.413 68.868 -0.267 0.000 0.996 270 T HN 0.323 nan 8.240 nan 0.000 0.448 271 F N 2.845 122.506 119.950 -0.482 0.000 2.163 271 F HA 0.304 4.867 4.527 0.061 0.000 0.297 271 F C 0.747 176.136 175.800 -0.685 0.000 1.094 271 F CA 0.518 58.069 58.000 -0.749 0.000 1.290 271 F CB 0.061 38.168 39.000 -1.488 0.000 1.017 271 F HN 0.513 nan 8.300 nan 0.000 0.483 272 F N -0.184 119.716 119.950 -0.084 0.000 2.471 272 F HA 0.404 4.963 4.527 0.052 0.000 0.318 272 F C -1.989 173.757 175.800 -0.090 0.000 1.308 272 F CA -3.557 54.110 58.000 -0.554 0.000 1.162 272 F CB -0.490 38.080 39.000 -0.716 0.000 1.383 272 F HN -0.199 nan 8.300 nan 0.000 0.552 273 P HA -0.185 nan 4.420 nan 0.000 0.216 273 P C 1.192 178.669 177.300 0.295 0.000 1.153 273 P CA 1.671 64.927 63.100 0.261 0.000 0.858 273 P CB 0.392 32.254 31.700 0.269 0.000 0.789 274 E N -0.809 119.605 120.200 0.356 0.000 2.204 274 E HA -0.070 4.312 4.350 0.054 0.000 0.194 274 E C 2.016 178.681 176.600 0.108 0.000 0.989 274 E CA 0.655 57.252 56.400 0.328 0.000 0.824 274 E CB -0.924 29.103 29.700 0.546 0.000 0.756 274 E HN 0.212 nan 8.360 nan 0.000 0.477 275 L N -0.555 120.624 121.223 -0.073 0.000 2.083 275 L HA -0.134 4.239 4.340 0.054 0.000 0.209 275 L C 1.807 178.490 176.870 -0.311 0.000 1.083 275 L CA 1.051 55.680 54.840 -0.353 0.000 0.752 275 L CB -0.288 41.515 42.059 -0.428 0.000 0.899 275 L HN 0.157 nan 8.230 nan 0.000 0.433 276 F N -0.073 119.851 119.950 -0.043 0.000 2.234 276 F HA -0.133 4.426 4.527 0.053 0.000 0.296 276 F C 2.295 178.083 175.800 -0.020 0.000 1.089 276 F CA 0.855 58.835 58.000 -0.033 0.000 1.343 276 F CB -0.371 38.621 39.000 -0.013 0.000 1.040 276 F HN 0.051 nan 8.300 nan 0.000 0.498 277 D N -0.059 120.452 120.400 0.185 0.000 2.149 277 D HA -0.167 4.505 4.640 0.054 0.000 0.198 277 D C 2.466 178.815 176.300 0.081 0.000 0.990 277 D CA 1.013 55.092 54.000 0.132 0.000 0.839 277 D CB -0.680 40.212 40.800 0.153 0.000 0.948 277 D HN 0.124 nan 8.370 nan 0.000 0.460 278 V N 0.592 120.536 119.914 0.051 0.000 2.720 278 V HA -0.222 3.931 4.120 0.054 0.000 0.256 278 V C 2.075 178.137 176.094 -0.053 0.000 1.082 278 V CA 1.322 63.636 62.300 0.023 0.000 1.101 278 V CB -0.204 31.645 31.823 0.044 0.000 0.693 278 V HN 0.002 nan 8.190 nan 0.000 0.479 279 R N 0.747 121.200 120.500 -0.079 0.000 2.127 279 R HA -0.133 4.240 4.340 0.054 0.000 0.238 279 R C 2.352 178.639 176.300 -0.022 0.000 1.134 279 R CA 1.906 57.959 56.100 -0.079 0.000 0.975 279 R CB -1.111 29.166 30.300 -0.038 0.000 0.865 279 R HN 0.772 nan 8.270 nan 0.000 0.447 280 T N -3.123 111.437 114.554 0.010 0.000 3.072 280 T HA -0.027 4.356 4.350 0.054 0.000 0.266 280 T C 1.529 176.242 174.700 0.021 0.000 1.127 280 T CA 1.094 63.207 62.100 0.021 0.000 1.107 280 T CB -0.055 68.833 68.868 0.034 0.000 0.910 280 T HN 0.267 nan 8.240 nan 0.000 0.513 281 S N 0.334 116.047 115.700 0.021 0.000 2.604 281 S HA 0.308 4.811 4.470 0.054 0.000 0.235 281 S C 0.549 175.166 174.600 0.028 0.000 1.043 281 S CA -0.044 58.174 58.200 0.030 0.000 0.997 281 S CB -0.400 62.827 63.200 0.045 0.000 0.956 281 S HN 0.557 nan 8.310 nan 0.000 0.535 282 V N 1.372 121.291 119.914 0.008 0.000 2.763 282 V HA 0.694 4.847 4.120 0.054 0.000 0.306 282 V C 0.910 177.020 176.094 0.027 0.000 1.059 282 V CA 0.050 62.359 62.300 0.015 0.000 1.138 282 V CB -0.010 31.787 31.823 -0.045 0.000 0.940 282 V HN 0.380 nan 8.190 nan 0.000 0.489 283 G N 2.122 110.950 108.800 0.046 0.000 2.795 283 G HA2 0.534 4.527 3.960 0.054 0.000 0.267 283 G HA3 0.534 4.527 3.960 0.054 0.000 0.267 283 G C -0.230 174.698 174.900 0.047 0.000 1.362 283 G CA -0.442 44.683 45.100 0.042 0.000 1.048 283 G HN 1.131 nan 8.290 nan 0.000 0.547 284 V N -0.246 119.692 119.914 0.039 0.000 3.096 284 V HA 0.269 4.422 4.120 0.054 0.000 0.306 284 V C 0.122 176.238 176.094 0.037 0.000 1.088 284 V CA -0.122 62.200 62.300 0.038 0.000 1.129 284 V CB 1.396 33.236 31.823 0.028 0.000 1.014 284 V HN 0.751 nan 8.190 nan 0.000 0.486 285 D N 3.839 124.256 120.400 0.029 0.000 2.313 285 D HA 0.394 5.066 4.640 0.054 0.000 0.247 285 D C -0.388 175.911 176.300 -0.000 0.000 1.094 285 D CA -0.037 53.965 54.000 0.004 0.000 0.925 285 D CB 0.746 41.529 40.800 -0.029 0.000 1.188 285 D HN 0.896 nan 8.370 nan 0.000 0.430 286 N N 0.000 118.694 118.700 -0.010 0.000 1.763 286 N HA 0.000 4.773 4.740 0.054 0.000 0.220 286 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 286 N CB 0.000 38.488 38.487 0.001 0.000 1.341 286 N HN 0.000 nan 8.380 nan 0.000 0.667