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 3is6_1_B DATA FIRST_RESID 48 DATA SEQUENCE DFPHHDRICI VKTHGXXXXX XXXXXXXLDF SQVSGGVAPA IQEEIPGVEL DATA SEQUENCE ATRTTLYGTS KXILEDNKTY ETKTLLAEPA FLDXFGVELI AGVRDSALRD DATA SEQUENCE NXTCLISESL ARKXGGDVLG KRLRPAESKS DRAITIGGVF EDLPHNSSIQ DATA SEQUENCE ADXLLPITWX PAESLNNWIG NDRYIAYVRL RPGVSPESLD EALLEXQKRH DATA SEQUENCE QDXEXXXXXX VELHYSLTPF NRLXXXDPTL VNXLRIQQ 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.083 176.300 -0.362 0.000 2.045 48 D CA 0.000 53.679 54.000 -0.534 0.000 0.868 48 D CB 0.000 40.423 40.800 -0.628 0.000 0.688 49 F N 1.118 121.069 119.950 0.003 0.000 2.440 49 F HA 0.300 4.827 4.527 0.001 0.000 0.323 49 F C -1.362 174.470 175.800 0.053 0.000 1.192 49 F CA -1.316 56.725 58.000 0.069 0.000 1.252 49 F CB -0.420 38.694 39.000 0.191 0.000 1.214 49 F HN -0.049 nan 8.300 nan 0.000 0.578 50 P HA 0.004 nan 4.420 nan 0.000 0.267 50 P C -0.462 176.873 177.300 0.058 0.000 1.205 50 P CA 0.442 63.522 63.100 -0.032 0.000 0.765 50 P CB 0.109 31.765 31.700 -0.073 0.000 0.828 51 H N 0.822 119.972 119.070 0.134 0.000 2.820 51 H HA -0.194 4.363 4.556 0.001 0.000 0.295 51 H C 1.577 176.950 175.328 0.075 0.000 1.187 51 H CA 1.085 57.176 56.048 0.071 0.000 1.144 51 H CB -2.187 27.588 29.762 0.023 0.000 1.354 51 H HN 0.761 nan 8.280 nan 0.000 0.395 52 H N 1.423 120.594 119.070 0.168 0.000 2.457 52 H HA -0.099 4.457 4.556 0.001 0.000 0.297 52 H C 1.430 176.862 175.328 0.173 0.000 1.092 52 H CA 1.423 57.596 56.048 0.209 0.000 1.309 52 H CB 0.037 29.907 29.762 0.181 0.000 1.382 52 H HN 0.612 nan 8.280 nan 0.000 0.535 53 D N 1.587 121.609 120.400 -0.630 0.000 2.218 53 D HA -0.169 4.471 4.640 0.001 0.000 0.204 53 D C 1.611 177.856 176.300 -0.092 0.000 0.976 53 D CA 0.549 54.301 54.000 -0.413 0.000 0.853 53 D CB -0.457 40.113 40.800 -0.382 0.000 0.939 53 D HN 0.408 nan 8.370 nan 0.000 0.481 54 R N -0.107 120.386 120.500 -0.012 0.000 2.359 54 R HA 0.346 4.686 4.340 0.001 0.000 0.231 54 R C 0.307 176.645 176.300 0.064 0.000 0.913 54 R CA -0.235 55.880 56.100 0.024 0.000 1.075 54 R CB 0.642 30.945 30.300 0.006 0.000 1.087 54 R HN 0.217 nan 8.270 nan 0.000 0.515 55 I N 0.746 121.393 120.570 0.128 0.000 2.365 55 I HA 0.138 4.309 4.170 0.001 0.000 0.291 55 I C 0.071 176.325 176.117 0.228 0.000 1.004 55 I CA -0.428 60.979 61.300 0.178 0.000 1.311 55 I CB 1.281 39.456 38.000 0.291 0.000 1.401 55 I HN 0.007 nan 8.210 nan 0.000 0.491 56 C N 6.279 125.677 119.300 0.162 0.000 2.719 56 C HA 0.694 5.155 4.460 0.001 0.000 0.327 56 C C 0.016 175.056 174.990 0.085 0.000 1.238 56 C CA -0.699 58.412 59.018 0.154 0.000 1.727 56 C CB 1.609 29.405 27.740 0.093 0.000 2.256 56 C HN 0.697 nan 8.230 nan 0.000 0.489 57 I N -0.817 119.783 120.570 0.049 0.000 2.797 57 I HA 0.787 4.958 4.170 0.001 0.000 0.307 57 I C -0.780 175.305 176.117 -0.053 0.000 1.033 57 I CA -0.694 60.540 61.300 -0.109 0.000 1.071 57 I CB 1.353 39.233 38.000 -0.201 0.000 1.255 57 I HN 0.275 nan 8.210 nan 0.000 0.445 58 V N 3.260 123.109 119.914 -0.109 0.000 2.461 58 V HA 0.549 4.669 4.120 0.001 0.000 0.275 58 V C 0.703 176.787 176.094 -0.016 0.000 1.047 58 V CA -0.099 62.174 62.300 -0.045 0.000 0.955 58 V CB 0.372 32.131 31.823 -0.106 0.000 0.988 58 V HN 0.966 nan 8.190 nan 0.000 0.471 59 K N 2.227 122.652 120.400 0.041 0.000 2.221 59 K HA 0.867 5.188 4.320 0.001 0.000 0.243 59 K C -0.013 176.555 176.600 -0.053 0.000 0.968 59 K CA -0.319 55.941 56.287 -0.044 0.000 0.846 59 K CB 1.861 34.319 32.500 -0.071 0.000 1.141 59 K HN 0.851 nan 8.250 nan 0.000 0.434 60 T N -0.934 113.465 114.554 -0.259 0.000 2.841 60 T HA 0.644 4.994 4.350 0.001 0.000 0.283 60 T C -0.688 173.661 174.700 -0.585 0.000 1.000 60 T CA -0.730 61.189 62.100 -0.302 0.000 0.977 60 T CB 0.747 69.501 68.868 -0.190 0.000 0.979 60 T HN 0.561 nan 8.240 nan 0.000 0.446 61 H N 0.646 119.447 119.070 -0.448 0.000 2.667 61 H HA 0.720 5.276 4.556 0.001 0.000 0.353 61 H C 0.127 175.148 175.328 -0.512 0.000 1.072 61 H CA -0.573 55.166 56.048 -0.514 0.000 1.214 61 H CB 2.055 31.414 29.762 -0.672 0.000 1.600 61 H HN 1.144 nan 8.280 nan 0.000 0.527 76 D N 1.474 121.838 120.400 -0.060 0.000 2.819 76 D HA 0.901 5.542 4.640 0.001 0.000 0.232 76 D C -0.623 175.582 176.300 -0.159 0.000 1.160 76 D CA 0.246 54.140 54.000 -0.178 0.000 0.858 76 D CB 2.367 43.083 40.800 -0.140 0.000 1.610 76 D HN 2.007 nan 8.370 nan 0.000 0.481 77 F N -0.474 119.347 119.950 -0.215 0.000 2.578 77 F HA 0.504 5.031 4.527 0.001 0.000 0.311 77 F C 0.447 176.174 175.800 -0.121 0.000 1.094 77 F CA -0.839 57.084 58.000 -0.129 0.000 0.923 77 F CB 2.117 41.059 39.000 -0.097 0.000 1.230 77 F HN 0.484 nan 8.300 nan 0.000 0.450 78 S N 0.336 115.992 115.700 -0.074 0.000 2.582 78 S HA 0.278 4.748 4.470 0.001 0.000 0.234 78 S C -0.112 174.444 174.600 -0.073 0.000 0.961 78 S CA -0.002 58.161 58.200 -0.063 0.000 0.953 78 S CB -0.327 62.855 63.200 -0.030 0.000 0.800 78 S HN 0.694 nan 8.310 nan 0.000 0.471 79 Q N 0.903 120.668 119.800 -0.058 0.000 2.451 79 Q HA 0.715 5.055 4.340 0.001 0.000 0.281 79 Q C -0.915 175.077 176.000 -0.013 0.000 1.099 79 Q CA -0.931 54.841 55.803 -0.051 0.000 0.806 79 Q CB 2.691 31.402 28.738 -0.045 0.000 1.419 79 Q HN 0.266 nan 8.270 nan 0.000 0.427 80 V N -2.378 117.536 119.914 0.002 0.000 3.141 80 V HA 0.670 4.790 4.120 0.001 0.000 0.312 80 V C -0.243 175.877 176.094 0.042 0.000 1.157 80 V CA -0.924 61.387 62.300 0.018 0.000 1.041 80 V CB 1.764 33.539 31.823 -0.080 0.000 1.071 80 V HN 0.758 nan 8.190 nan 0.000 0.441 81 S N 0.842 116.528 115.700 -0.024 0.000 2.600 81 S HA 0.407 4.878 4.470 0.001 0.000 0.265 81 S C 1.425 175.805 174.600 -0.366 0.000 1.325 81 S CA 0.192 58.344 58.200 -0.080 0.000 1.002 81 S CB 1.130 64.270 63.200 -0.099 0.000 0.921 81 S HN 1.414 nan 8.310 nan 0.000 0.554 82 G N 0.927 109.409 108.800 -0.530 0.000 2.422 82 G HA2 -0.089 3.871 3.960 0.001 0.000 0.218 82 G HA3 -0.089 3.871 3.960 0.001 0.000 0.218 82 G C 1.301 175.711 174.900 -0.816 0.000 1.146 82 G CA 0.650 45.099 45.100 -1.085 0.000 0.769 82 G HN 0.794 nan 8.290 nan 0.000 0.547 83 G N 0.063 108.352 108.800 -0.852 0.000 2.534 83 G HA2 0.032 3.992 3.960 0.001 0.000 0.217 83 G HA3 0.032 3.992 3.960 0.001 0.000 0.217 83 G C 1.635 175.865 174.900 -1.118 0.000 1.128 83 G CA 0.880 45.402 45.100 -0.963 0.000 0.784 83 G HN 0.320 nan 8.290 nan 0.000 0.542 84 V N 1.513 120.716 119.914 -1.185 0.000 2.295 84 V HA -0.153 3.967 4.120 0.001 0.000 0.246 84 V C 3.288 179.080 176.094 -0.503 0.000 1.049 84 V CA 2.020 63.741 62.300 -0.965 0.000 1.024 84 V CB -0.905 30.420 31.823 -0.830 0.000 0.648 84 V HN 0.436 nan 8.190 nan 0.000 0.447 85 A N 0.644 123.222 122.820 -0.403 0.000 1.877 85 A HA -0.120 4.201 4.320 0.001 0.000 0.216 85 A C 0.612 178.090 177.584 -0.176 0.000 1.186 85 A CA 2.140 54.030 52.037 -0.246 0.000 0.620 85 A CB -1.940 16.944 19.000 -0.194 0.000 0.822 85 A HN 0.553 nan 8.150 nan 0.000 0.443 86 P HA -0.085 nan 4.420 nan 0.000 0.217 86 P C 1.696 178.959 177.300 -0.061 0.000 1.150 86 P CA 1.857 64.897 63.100 -0.100 0.000 0.832 86 P CB -0.127 31.516 31.700 -0.096 0.000 0.787 87 A N -0.664 122.114 122.820 -0.070 0.000 1.933 87 A HA -0.169 4.152 4.320 0.001 0.000 0.218 87 A C 2.241 179.826 177.584 0.002 0.000 1.175 87 A CA 1.339 53.376 52.037 0.001 0.000 0.628 87 A CB -1.612 17.406 19.000 0.030 0.000 0.814 87 A HN 0.104 nan 8.150 nan 0.000 0.444 88 I N -0.878 119.663 120.570 -0.047 0.000 2.179 88 I HA -0.307 3.863 4.170 0.001 0.000 0.242 88 I C 2.832 178.936 176.117 -0.023 0.000 1.088 88 I CA 1.851 63.129 61.300 -0.037 0.000 1.357 88 I CB -0.301 37.651 38.000 -0.079 0.000 1.051 88 I HN 0.517 nan 8.210 nan 0.000 0.409 89 Q N 0.812 120.592 119.800 -0.034 0.000 2.050 89 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 89 Q C 2.305 178.300 176.000 -0.008 0.000 0.980 89 Q CA 2.478 58.266 55.803 -0.025 0.000 0.840 89 Q CB -0.066 28.653 28.738 -0.031 0.000 0.898 89 Q HN 0.584 nan 8.270 nan 0.000 0.424 90 E N 0.848 121.050 120.200 0.003 0.000 2.106 90 E HA -0.203 4.147 4.350 0.001 0.000 0.192 90 E C 1.333 177.950 176.600 0.028 0.000 0.984 90 E CA 1.594 58.006 56.400 0.019 0.000 0.806 90 E CB -0.382 29.338 29.700 0.034 0.000 0.750 90 E HN 0.722 nan 8.360 nan 0.000 0.458 91 E N -1.237 118.986 120.200 0.037 0.000 2.511 91 E HA 0.256 4.606 4.350 0.001 0.000 0.209 91 E C 0.008 176.628 176.600 0.034 0.000 0.986 91 E CA -0.319 56.108 56.400 0.046 0.000 0.974 91 E CB 1.007 30.754 29.700 0.079 0.000 1.030 91 E HN 0.386 nan 8.360 nan 0.000 0.490 92 I N 4.055 124.639 120.570 0.024 0.000 2.362 92 I HA 0.271 4.441 4.170 0.001 0.000 0.289 92 I C -2.324 173.799 176.117 0.011 0.000 0.994 92 I CA -2.317 58.996 61.300 0.021 0.000 1.158 92 I CB 1.169 39.182 38.000 0.022 0.000 1.315 92 I HN -0.202 nan 8.210 nan 0.000 0.451 93 P HA 0.246 nan 4.420 nan 0.000 0.278 93 P C 0.609 177.910 177.300 0.002 0.000 1.238 93 P CA 0.229 63.331 63.100 0.004 0.000 0.794 93 P CB 1.562 33.265 31.700 0.006 0.000 0.955 94 G N 0.919 109.716 108.800 -0.005 0.000 2.175 94 G HA2 -0.168 3.793 3.960 0.001 0.000 0.244 94 G HA3 -0.168 3.793 3.960 0.001 0.000 0.244 94 G C -0.248 174.643 174.900 -0.014 0.000 0.982 94 G CA -0.156 44.939 45.100 -0.008 0.000 0.641 94 G HN 0.540 nan 8.290 nan 0.000 0.527 95 V N 1.067 120.971 119.914 -0.016 0.000 2.328 95 V HA 0.420 4.541 4.120 0.001 0.000 0.278 95 V C 1.307 177.381 176.094 -0.034 0.000 1.021 95 V CA 0.323 62.609 62.300 -0.023 0.000 0.838 95 V CB 1.507 33.319 31.823 -0.018 0.000 0.999 95 V HN 0.439 nan 8.190 nan 0.000 0.447 96 E N 3.657 123.828 120.200 -0.049 0.000 2.028 96 E HA -0.023 4.328 4.350 0.001 0.000 0.190 96 E C 0.149 176.713 176.600 -0.060 0.000 0.984 96 E CA 0.940 57.302 56.400 -0.063 0.000 0.800 96 E CB 0.347 29.990 29.700 -0.094 0.000 0.758 96 E HN 0.482 nan 8.360 nan 0.000 0.448 97 L N -1.023 120.161 121.223 -0.064 0.000 2.506 97 L HA 0.606 4.947 4.340 0.001 0.000 0.257 97 L C -2.038 174.793 176.870 -0.065 0.000 0.964 97 L CA -0.470 54.330 54.840 -0.067 0.000 0.836 97 L CB 2.089 44.096 42.059 -0.087 0.000 1.384 97 L HN -0.054 nan 8.230 nan 0.000 0.410 98 A N 1.981 124.767 122.820 -0.056 0.000 2.449 98 A HA 0.890 5.211 4.320 0.001 0.000 0.302 98 A C -0.916 176.648 177.584 -0.033 0.000 1.048 98 A CA -0.211 51.797 52.037 -0.048 0.000 0.708 98 A CB 1.997 20.965 19.000 -0.053 0.000 1.274 98 A HN 0.741 nan 8.150 nan 0.000 0.410 99 T N 0.179 114.737 114.554 0.007 0.000 2.843 99 T HA 0.717 5.067 4.350 0.001 0.000 0.302 99 T C -1.254 173.517 174.700 0.118 0.000 1.232 99 T CA -0.647 61.486 62.100 0.055 0.000 1.009 99 T CB 1.141 70.051 68.868 0.070 0.000 1.254 99 T HN 1.054 nan 8.240 nan 0.000 0.504 100 R N 0.521 121.092 120.500 0.119 0.000 2.744 100 R HA 0.838 5.178 4.340 0.001 0.000 0.279 100 R C -0.997 175.429 176.300 0.211 0.000 0.977 100 R CA -0.876 55.304 56.100 0.133 0.000 0.906 100 R CB 1.678 31.981 30.300 0.005 0.000 1.197 100 R HN 0.705 nan 8.270 nan 0.000 0.463 101 T N -1.852 112.845 114.554 0.238 0.000 2.906 101 T HA 0.535 4.885 4.350 0.001 0.000 0.295 101 T C -0.736 174.016 174.700 0.088 0.000 1.075 101 T CA -0.804 61.396 62.100 0.165 0.000 1.005 101 T CB 2.191 71.165 68.868 0.176 0.000 1.136 101 T HN 0.581 nan 8.240 nan 0.000 0.498 102 T N 1.500 116.035 114.554 -0.032 0.000 2.952 102 T HA 0.520 4.871 4.350 0.001 0.000 0.305 102 T C -1.402 173.231 174.700 -0.110 0.000 1.064 102 T CA -0.690 61.306 62.100 -0.173 0.000 1.008 102 T CB 1.184 69.771 68.868 -0.468 0.000 1.078 102 T HN 0.777 nan 8.240 nan 0.000 0.459 103 L N 6.110 127.273 121.223 -0.099 0.000 2.361 103 L HA 0.370 4.711 4.340 0.001 0.000 0.278 103 L C 0.573 177.415 176.870 -0.048 0.000 1.113 103 L CA -0.016 54.787 54.840 -0.062 0.000 0.849 103 L CB 0.324 42.346 42.059 -0.061 0.000 1.155 103 L HN 0.855 nan 8.230 nan 0.000 0.452 104 Y N 5.786 126.018 120.300 -0.113 0.000 2.184 104 Y HA 0.353 4.904 4.550 0.001 0.000 0.290 104 Y C 1.313 177.171 175.900 -0.070 0.000 1.129 104 Y CA 1.183 59.225 58.100 -0.097 0.000 1.144 104 Y CB -0.064 38.326 38.460 -0.116 0.000 0.995 104 Y HN 0.797 nan 8.280 nan 0.000 0.513 105 G N -1.086 107.654 108.800 -0.101 0.000 2.298 105 G HA2 -0.009 3.952 3.960 0.001 0.000 0.309 105 G HA3 -0.009 3.952 3.960 0.001 0.000 0.309 105 G C -1.131 173.774 174.900 0.008 0.000 1.279 105 G CA -0.454 44.558 45.100 -0.146 0.000 1.042 105 G HN 0.155 nan 8.290 nan 0.000 0.480 106 T N 1.096 115.643 114.554 -0.012 0.000 2.770 106 T HA 0.769 5.120 4.350 0.001 0.000 0.283 106 T C 0.245 174.983 174.700 0.064 0.000 0.988 106 T CA 0.432 62.556 62.100 0.040 0.000 0.957 106 T CB 1.111 69.989 68.868 0.017 0.000 0.930 106 T HN 1.664 nan 8.240 nan 0.000 0.443 107 S N 0.996 116.759 115.700 0.106 0.000 2.685 107 S HA 0.941 5.412 4.470 0.001 0.000 0.282 107 S C -0.273 174.375 174.600 0.080 0.000 1.159 107 S CA -1.039 57.229 58.200 0.113 0.000 0.833 107 S CB 1.210 64.537 63.200 0.213 0.000 1.151 107 S HN 0.827 nan 8.310 nan 0.000 0.485 111 L N 6.614 127.928 121.223 0.151 0.000 2.264 111 L HA 0.489 4.829 4.340 0.001 0.000 0.289 111 L C 0.798 177.720 176.870 0.086 0.000 1.044 111 L CA 0.611 55.532 54.840 0.134 0.000 0.807 111 L CB 0.337 42.523 42.059 0.213 0.000 1.192 111 L HN 0.539 nan 8.230 nan 0.000 0.425 112 E N 4.020 124.254 120.200 0.057 0.000 2.228 112 E HA -0.333 4.017 4.350 0.001 0.000 0.213 112 E C 0.672 177.294 176.600 0.036 0.000 1.282 112 E CA 1.231 57.656 56.400 0.041 0.000 0.707 112 E CB -1.750 27.972 29.700 0.037 0.000 1.150 112 E HN 1.062 nan 8.360 nan 0.000 0.362 113 D N -1.154 119.267 120.400 0.034 0.000 2.860 113 D HA -0.327 4.313 4.640 0.001 0.000 0.229 113 D C 0.523 176.835 176.300 0.021 0.000 1.169 113 D CA 1.862 55.877 54.000 0.025 0.000 0.737 113 D CB -1.401 39.410 40.800 0.019 0.000 1.080 113 D HN 0.463 nan 8.370 nan 0.000 0.424 114 N N -1.018 117.699 118.700 0.028 0.000 2.599 114 N HA 0.246 4.987 4.740 0.001 0.000 0.147 114 N C 0.116 175.620 175.510 -0.009 0.000 1.447 114 N CA 0.545 53.604 53.050 0.015 0.000 1.107 114 N CB 0.336 38.838 38.487 0.025 0.000 1.169 114 N HN 0.498 nan 8.380 nan 0.000 0.388 115 K N 0.005 120.397 120.400 -0.012 0.000 2.258 115 K HA 0.314 4.634 4.320 0.001 0.000 0.264 115 K C -0.644 175.817 176.600 -0.232 0.000 1.007 115 K CA 0.136 56.338 56.287 -0.142 0.000 0.941 115 K CB 0.714 33.103 32.500 -0.184 0.000 0.966 115 K HN 0.230 nan 8.250 nan 0.000 0.480 116 T N 1.894 116.212 114.554 -0.394 0.000 2.823 116 T HA 0.410 4.760 4.350 0.001 0.000 0.279 116 T C -1.222 173.148 174.700 -0.551 0.000 0.998 116 T CA -0.558 61.362 62.100 -0.299 0.000 0.994 116 T CB 0.281 69.057 68.868 -0.153 0.000 0.960 116 T HN 0.264 nan 8.240 nan 0.000 0.448 117 Y N 0.188 120.488 120.300 0.000 0.000 2.425 117 Y HA 0.536 5.087 4.550 0.001 0.000 0.344 117 Y C 0.529 176.430 175.900 0.003 0.000 0.969 117 Y CA -1.169 56.930 58.100 -0.001 0.000 1.052 117 Y CB 1.016 39.472 38.460 -0.006 0.000 1.215 117 Y HN 0.710 nan 8.280 nan 0.000 0.451 118 E N 1.031 121.310 120.200 0.132 0.000 2.259 118 E HA 0.602 4.953 4.350 0.001 0.000 0.281 118 E C -0.895 175.759 176.600 0.090 0.000 1.037 118 E CA -0.552 55.900 56.400 0.086 0.000 0.854 118 E CB 0.799 30.532 29.700 0.055 0.000 1.051 118 E HN 0.534 nan 8.360 nan 0.000 0.409 119 T N 2.464 117.063 114.554 0.075 0.000 2.881 119 T HA 0.390 4.740 4.350 0.001 0.000 0.291 119 T C -0.232 174.502 174.700 0.057 0.000 0.990 119 T CA -0.695 61.440 62.100 0.059 0.000 0.976 119 T CB 1.025 69.921 68.868 0.046 0.000 0.970 119 T HN 0.517 nan 8.240 nan 0.000 0.438 120 K N 2.714 123.144 120.400 0.051 0.000 2.312 120 K HA 0.411 4.732 4.320 0.001 0.000 0.287 120 K C -0.663 175.964 176.600 0.044 0.000 1.062 120 K CA -0.134 56.183 56.287 0.051 0.000 0.934 120 K CB 0.386 32.912 32.500 0.043 0.000 1.027 120 K HN 0.507 nan 8.250 nan 0.000 0.478 121 T N 5.072 119.659 114.554 0.055 0.000 2.807 121 T HA 0.380 4.730 4.350 0.001 0.000 0.279 121 T C -1.246 173.450 174.700 -0.008 0.000 0.993 121 T CA -0.694 61.409 62.100 0.006 0.000 0.970 121 T CB 1.008 69.862 68.868 -0.022 0.000 0.950 121 T HN 0.471 nan 8.240 nan 0.000 0.441 122 L N 3.983 125.150 121.223 -0.094 0.000 2.365 122 L HA 0.697 5.038 4.340 0.001 0.000 0.273 122 L C -1.712 175.028 176.870 -0.218 0.000 1.000 122 L CA -0.841 53.916 54.840 -0.138 0.000 0.819 122 L CB 1.312 43.264 42.059 -0.179 0.000 1.284 122 L HN 0.439 nan 8.230 nan 0.000 0.418 123 L N 4.994 126.112 121.223 -0.175 0.000 2.289 123 L HA 0.899 5.240 4.340 0.001 0.000 0.285 123 L C 0.011 176.778 176.870 -0.171 0.000 1.049 123 L CA 0.179 54.913 54.840 -0.177 0.000 0.804 123 L CB 1.219 43.223 42.059 -0.093 0.000 1.195 123 L HN 0.835 nan 8.230 nan 0.000 0.428 124 A N 2.877 125.575 122.820 -0.203 0.000 2.594 124 A HA 0.794 5.115 4.320 0.001 0.000 0.291 124 A C -0.933 176.606 177.584 -0.076 0.000 1.105 124 A CA -0.700 51.215 52.037 -0.202 0.000 0.694 124 A CB 1.143 19.782 19.000 -0.601 0.000 1.291 124 A HN 0.621 nan 8.150 nan 0.000 0.410 125 E N 0.414 120.624 120.200 0.017 0.000 2.250 125 E HA 0.360 4.710 4.350 0.001 0.000 0.265 125 E C -1.900 174.746 176.600 0.078 0.000 1.033 125 E CA -1.727 54.702 56.400 0.048 0.000 0.888 125 E CB 0.953 30.689 29.700 0.060 0.000 1.151 125 E HN 0.322 nan 8.360 nan 0.000 0.412 126 P HA -0.154 nan 4.420 nan 0.000 0.220 126 P C 0.728 178.073 177.300 0.075 0.000 1.148 126 P CA 1.215 64.352 63.100 0.061 0.000 0.803 126 P CB 0.148 31.870 31.700 0.038 0.000 0.782 127 A N -1.614 121.243 122.820 0.061 0.000 2.172 127 A HA -0.157 4.163 4.320 0.001 0.000 0.216 127 A C 1.885 179.482 177.584 0.022 0.000 1.154 127 A CA 0.677 52.727 52.037 0.022 0.000 0.701 127 A CB -1.777 17.221 19.000 -0.004 0.000 0.789 127 A HN 0.147 nan 8.150 nan 0.000 0.465 128 F N 0.748 120.674 119.950 -0.039 0.000 2.134 128 F HA -0.181 4.347 4.527 0.001 0.000 0.299 128 F C 1.823 177.624 175.800 0.003 0.000 1.097 128 F CA 1.796 59.799 58.000 0.005 0.000 1.264 128 F CB -0.163 38.843 39.000 0.010 0.000 1.001 128 F HN 0.187 nan 8.300 nan 0.000 0.479 129 L N -0.314 120.982 121.223 0.122 0.000 2.046 129 L HA -0.175 4.165 4.340 0.001 0.000 0.208 129 L C 1.018 177.852 176.870 -0.060 0.000 1.077 129 L CA 0.787 55.647 54.840 0.033 0.000 0.747 129 L CB -1.051 41.053 42.059 0.074 0.000 0.896 129 L HN 0.060 nan 8.230 nan 0.000 0.432 133 G N 2.068 110.882 108.800 0.024 0.000 2.350 133 G HA2 -0.173 3.788 3.960 0.001 0.000 0.298 133 G HA3 -0.173 3.788 3.960 0.001 0.000 0.298 133 G C -0.374 174.584 174.900 0.096 0.000 1.037 133 G CA 0.289 45.430 45.100 0.068 0.000 1.074 133 G HN 0.287 nan 8.290 nan 0.000 0.511 134 V N 0.290 120.250 119.914 0.077 0.000 2.364 134 V HA 0.692 4.813 4.120 0.001 0.000 0.272 134 V C 0.725 176.888 176.094 0.116 0.000 1.036 134 V CA 0.228 62.600 62.300 0.119 0.000 0.880 134 V CB 0.924 32.815 31.823 0.112 0.000 0.991 134 V HN 0.887 nan 8.190 nan 0.000 0.460 135 E N 4.831 125.105 120.200 0.125 0.000 2.313 135 E HA 0.541 4.892 4.350 0.001 0.000 0.276 135 E C -0.731 175.950 176.600 0.135 0.000 1.031 135 E CA -0.700 55.763 56.400 0.105 0.000 0.857 135 E CB 1.232 30.979 29.700 0.080 0.000 1.040 135 E HN 0.530 nan 8.360 nan 0.000 0.408 136 L N 3.405 124.695 121.223 0.111 0.000 2.278 136 L HA 0.185 4.526 4.340 0.001 0.000 0.287 136 L C 1.211 178.127 176.870 0.076 0.000 1.072 136 L CA -0.475 54.434 54.840 0.116 0.000 0.819 136 L CB 1.073 43.189 42.059 0.095 0.000 1.176 136 L HN 0.725 nan 8.230 nan 0.000 0.435 137 I N 3.002 123.611 120.570 0.066 0.000 2.315 137 I HA -0.001 4.170 4.170 0.001 0.000 0.248 137 I C 1.011 177.143 176.117 0.024 0.000 1.117 137 I CA 0.732 62.051 61.300 0.032 0.000 1.404 137 I CB -1.149 36.855 38.000 0.007 0.000 1.071 137 I HN 0.619 nan 8.210 nan 0.000 0.419 138 A N -0.989 121.849 122.820 0.030 0.000 2.539 138 A HA 0.701 5.021 4.320 0.001 0.000 0.296 138 A C 0.142 177.747 177.584 0.036 0.000 1.073 138 A CA 0.077 52.128 52.037 0.024 0.000 0.700 138 A CB 1.366 20.371 19.000 0.009 0.000 1.296 138 A HN 0.619 nan 8.150 nan 0.000 0.405 139 G N -1.056 107.762 108.800 0.030 0.000 2.710 139 G HA2 0.275 4.235 3.960 0.001 0.000 0.668 139 G HA3 0.275 4.235 3.960 0.001 0.000 0.668 139 G C -0.691 174.230 174.900 0.035 0.000 1.320 139 G CA -0.405 44.715 45.100 0.033 0.000 0.860 139 G HN 1.765 nan 8.290 nan 0.000 0.538 140 V N 1.676 121.610 119.914 0.034 0.000 2.364 140 V HA 0.404 4.524 4.120 0.001 0.000 0.272 140 V C 1.830 177.945 176.094 0.036 0.000 1.036 140 V CA 0.243 62.562 62.300 0.031 0.000 0.880 140 V CB 1.289 33.127 31.823 0.026 0.000 0.991 140 V HN 0.879 nan 8.190 nan 0.000 0.460 141 R N 2.240 122.762 120.500 0.037 0.000 2.096 141 R HA -0.141 4.200 4.340 0.001 0.000 0.235 141 R C 1.387 177.708 176.300 0.034 0.000 1.127 141 R CA 1.694 57.818 56.100 0.041 0.000 0.968 141 R CB 0.114 30.438 30.300 0.040 0.000 0.861 141 R HN 0.774 nan 8.270 nan 0.000 0.440 142 D N -0.407 120.010 120.400 0.029 0.000 2.178 142 D HA -0.074 4.566 4.640 0.001 0.000 0.201 142 D C 1.667 177.982 176.300 0.026 0.000 0.980 142 D CA 1.099 55.114 54.000 0.025 0.000 0.842 142 D CB -0.014 40.799 40.800 0.021 0.000 0.948 142 D HN 0.093 nan 8.370 nan 0.000 0.472 143 S N 0.031 115.747 115.700 0.028 0.000 2.453 143 S HA 0.066 4.537 4.470 0.001 0.000 0.231 143 S C 1.015 175.634 174.600 0.032 0.000 1.005 143 S CA 0.182 58.399 58.200 0.029 0.000 0.949 143 S CB 0.011 63.228 63.200 0.028 0.000 0.774 143 S HN 0.322 nan 8.310 nan 0.000 0.510 144 A N 1.273 124.114 122.820 0.035 0.000 2.522 144 A HA 0.407 4.728 4.320 0.001 0.000 0.256 144 A C 0.912 178.513 177.584 0.028 0.000 1.086 144 A CA 0.091 52.150 52.037 0.035 0.000 0.763 144 A CB -0.624 18.401 19.000 0.041 0.000 1.024 144 A HN 0.557 nan 8.150 nan 0.000 0.502 145 L N 0.799 122.036 121.223 0.024 0.000 4.696 145 L HA -0.277 4.063 4.340 0.001 0.000 0.425 145 L C 1.935 178.826 176.870 0.036 0.000 1.115 145 L CA 0.655 55.505 54.840 0.018 0.000 0.996 145 L CB -1.162 40.893 42.059 -0.008 0.000 2.077 145 L HN 0.859 nan 8.230 nan 0.000 0.792 146 R N 0.384 120.907 120.500 0.039 0.000 2.062 146 R HA 0.022 4.363 4.340 0.001 0.000 0.229 146 R C 0.876 177.206 176.300 0.050 0.000 1.128 146 R CA 1.150 57.274 56.100 0.039 0.000 0.960 146 R CB -0.239 30.080 30.300 0.031 0.000 0.855 146 R HN 0.344 nan 8.270 nan 0.000 0.432 147 D N 1.354 121.788 120.400 0.057 0.000 2.198 147 D HA 0.101 4.741 4.640 0.001 0.000 0.245 147 D C -0.178 176.192 176.300 0.116 0.000 1.079 147 D CA -0.403 53.636 54.000 0.065 0.000 0.854 147 D CB 0.665 41.496 40.800 0.053 0.000 1.148 147 D HN -0.153 nan 8.370 nan 0.000 0.456 151 C N 1.258 120.570 119.300 0.021 0.000 3.044 151 C HA 0.941 5.402 4.460 0.001 0.000 0.315 151 C C -0.908 174.096 174.990 0.023 0.000 1.320 151 C CA -1.184 57.824 59.018 -0.016 0.000 1.582 151 C CB 0.353 28.060 27.740 -0.056 0.000 2.039 151 C HN 1.130 nan 8.230 nan 0.000 0.466 152 L N 1.808 123.059 121.223 0.046 0.000 2.334 152 L HA 0.689 5.030 4.340 0.001 0.000 0.276 152 L C -0.546 176.486 176.870 0.270 0.000 1.014 152 L CA -0.634 54.302 54.840 0.161 0.000 0.815 152 L CB 1.483 43.657 42.059 0.192 0.000 1.268 152 L HN 0.544 nan 8.230 nan 0.000 0.428 153 I N 1.090 121.785 120.570 0.209 0.000 2.569 153 I HA 0.269 4.440 4.170 0.001 0.000 0.296 153 I C 0.413 176.274 176.117 -0.426 0.000 1.028 153 I CA -0.355 60.953 61.300 0.013 0.000 1.082 153 I CB 2.244 40.206 38.000 -0.064 0.000 1.264 153 I HN 0.693 nan 8.210 nan 0.000 0.429 154 S N 4.244 119.476 115.700 -0.780 0.000 2.593 154 S HA 0.189 4.659 4.470 0.001 0.000 0.269 154 S C 0.934 175.201 174.600 -0.556 0.000 1.334 154 S CA -0.191 57.278 58.200 -1.218 0.000 1.015 154 S CB 1.092 63.840 63.200 -0.754 0.000 0.912 154 S HN 0.615 nan 8.310 nan 0.000 0.541 155 E N 1.312 121.249 120.200 -0.439 0.000 2.077 155 E HA -0.115 4.236 4.350 0.001 0.000 0.193 155 E C 2.184 178.677 176.600 -0.179 0.000 0.989 155 E CA 1.531 57.793 56.400 -0.230 0.000 0.800 155 E CB -0.257 29.352 29.700 -0.151 0.000 0.746 155 E HN 0.727 nan 8.360 nan 0.000 0.452 156 S N 0.933 116.530 115.700 -0.171 0.000 2.368 156 S HA -0.143 4.328 4.470 0.001 0.000 0.225 156 S C 1.873 176.399 174.600 -0.123 0.000 1.030 156 S CA 0.664 58.794 58.200 -0.116 0.000 0.999 156 S CB -0.187 62.963 63.200 -0.083 0.000 0.844 156 S HN 0.134 nan 8.310 nan 0.000 0.459 157 L N 1.979 123.107 121.223 -0.157 0.000 2.046 157 L HA 0.054 4.394 4.340 0.001 0.000 0.208 157 L C 2.333 179.079 176.870 -0.208 0.000 1.077 157 L CA 1.783 56.523 54.840 -0.168 0.000 0.747 157 L CB -1.180 40.783 42.059 -0.161 0.000 0.896 157 L HN 0.243 nan 8.230 nan 0.000 0.432 158 A N -0.429 122.275 122.820 -0.193 0.000 1.902 158 A HA -0.259 4.062 4.320 0.001 0.000 0.217 158 A C 2.549 180.048 177.584 -0.142 0.000 1.181 158 A CA 1.825 53.760 52.037 -0.170 0.000 0.623 158 A CB -0.636 18.277 19.000 -0.144 0.000 0.818 158 A HN 0.504 nan 8.150 nan 0.000 0.443 159 R N 0.111 120.540 120.500 -0.118 0.000 2.081 159 R HA -0.089 4.251 4.340 0.001 0.000 0.235 159 R C 1.394 177.649 176.300 -0.074 0.000 1.131 159 R CA 1.532 57.583 56.100 -0.083 0.000 0.960 159 R CB -0.236 30.023 30.300 -0.068 0.000 0.856 159 R HN 0.519 nan 8.270 nan 0.000 0.436 163 G N -0.600 108.168 108.800 -0.054 0.000 2.795 163 G HA2 0.420 4.380 3.960 0.001 0.000 0.664 163 G HA3 0.420 4.380 3.960 0.001 0.000 0.664 163 G C 0.370 175.247 174.900 -0.038 0.000 1.381 163 G CA 1.287 46.358 45.100 -0.048 0.000 0.853 163 G HN 2.109 nan 8.290 nan 0.000 0.545 164 D N -2.846 117.534 120.400 -0.033 0.000 2.697 164 D HA 0.166 4.806 4.640 0.001 0.000 0.238 164 D C 2.204 178.489 176.300 -0.025 0.000 1.152 164 D CA 2.467 56.453 54.000 -0.023 0.000 0.666 164 D CB -1.976 38.815 40.800 -0.015 0.000 1.037 164 D HN 2.352 nan 8.370 nan 0.000 0.423 165 V N -3.210 116.683 119.914 -0.035 0.000 3.649 165 V HA 0.534 4.654 4.120 0.001 0.000 0.275 165 V C 1.187 177.268 176.094 -0.022 0.000 1.281 165 V CA 0.112 62.390 62.300 -0.037 0.000 1.143 165 V CB 0.220 32.004 31.823 -0.064 0.000 0.892 165 V HN 0.721 nan 8.190 nan 0.000 0.441 166 L N 3.020 124.234 121.223 -0.014 0.000 2.513 166 L HA 0.583 4.924 4.340 0.001 0.000 0.272 166 L C 1.432 178.303 176.870 0.001 0.000 1.187 166 L CA 1.927 56.765 54.840 -0.003 0.000 0.895 166 L CB 0.342 42.402 42.059 0.001 0.000 1.147 166 L HN 0.586 nan 8.230 nan 0.000 0.483 167 G N 2.434 111.237 108.800 0.006 0.000 2.199 167 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 167 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 167 G C 0.604 175.510 174.900 0.010 0.000 0.982 167 G CA 0.181 45.287 45.100 0.010 0.000 0.632 167 G HN 0.533 nan 8.290 nan 0.000 0.529 168 K N 0.255 120.658 120.400 0.005 0.000 2.180 168 K HA 0.518 4.838 4.320 0.001 0.000 0.251 168 K C 0.484 177.092 176.600 0.013 0.000 1.014 168 K CA -0.125 56.166 56.287 0.008 0.000 0.913 168 K CB 0.649 33.149 32.500 0.001 0.000 1.008 168 K HN 0.288 nan 8.250 nan 0.000 0.490 169 R N 0.984 121.496 120.500 0.019 0.000 2.514 169 R HA 0.478 4.819 4.340 0.001 0.000 0.301 169 R C -0.636 175.683 176.300 0.031 0.000 0.962 169 R CA -0.614 55.502 56.100 0.026 0.000 0.882 169 R CB 1.041 31.357 30.300 0.028 0.000 1.143 169 R HN 0.356 nan 8.270 nan 0.000 0.452 170 L N 2.649 123.892 121.223 0.034 0.000 2.362 170 L HA 0.632 4.973 4.340 0.001 0.000 0.271 170 L C -0.243 176.653 176.870 0.043 0.000 1.002 170 L CA -0.813 54.050 54.840 0.039 0.000 0.818 170 L CB 2.028 44.102 42.059 0.026 0.000 1.298 170 L HN 0.453 nan 8.230 nan 0.000 0.420 171 R N 2.180 122.707 120.500 0.045 0.000 2.686 171 R HA 0.496 4.837 4.340 0.001 0.000 0.283 171 R C -2.692 173.632 176.300 0.040 0.000 0.978 171 R CA -2.005 54.122 56.100 0.045 0.000 0.897 171 R CB 1.862 32.187 30.300 0.041 0.000 1.192 171 R HN 0.246 nan 8.270 nan 0.000 0.457 172 P HA -0.010 nan 4.420 nan 0.000 0.268 172 P C 0.049 177.371 177.300 0.037 0.000 1.204 172 P CA 0.268 63.389 63.100 0.035 0.000 0.768 172 P CB 0.918 32.643 31.700 0.041 0.000 0.842 173 A N 4.530 127.371 122.820 0.035 0.000 1.902 173 A HA -0.176 4.145 4.320 0.001 0.000 0.217 173 A C 1.500 179.099 177.584 0.026 0.000 1.181 173 A CA 1.368 53.421 52.037 0.027 0.000 0.623 173 A CB -0.797 18.215 19.000 0.021 0.000 0.818 173 A HN 0.635 nan 8.150 nan 0.000 0.443 174 E N 0.691 120.911 120.200 0.033 0.000 2.463 174 E HA 0.069 4.420 4.350 0.001 0.000 0.191 174 E C 0.301 176.920 176.600 0.031 0.000 1.083 174 E CA 0.491 56.910 56.400 0.031 0.000 0.872 174 E CB -0.625 29.097 29.700 0.036 0.000 0.966 174 E HN 0.327 nan 8.360 nan 0.000 0.491 175 S N -0.135 115.585 115.700 0.032 0.000 2.489 175 S HA 0.502 4.972 4.470 0.001 0.000 0.291 175 S C 0.701 175.315 174.600 0.024 0.000 1.151 175 S CA 0.103 58.322 58.200 0.032 0.000 1.082 175 S CB 1.533 64.757 63.200 0.039 0.000 1.019 175 S HN 0.266 nan 8.310 nan 0.000 0.492 176 K N 2.503 122.915 120.400 0.021 0.000 2.367 176 K HA 0.340 4.660 4.320 0.001 0.000 0.194 176 K C 1.066 177.675 176.600 0.014 0.000 1.027 176 K CA 0.669 56.965 56.287 0.016 0.000 1.075 176 K CB -0.342 32.166 32.500 0.013 0.000 0.845 176 K HN 0.751 nan 8.250 nan 0.000 0.529 177 S N -0.095 115.615 115.700 0.016 0.000 2.614 177 S HA 0.393 4.863 4.470 0.001 0.000 0.265 177 S C 0.948 175.558 174.600 0.016 0.000 1.303 177 S CA 0.559 58.767 58.200 0.013 0.000 1.000 177 S CB 0.939 64.146 63.200 0.012 0.000 0.935 177 S HN 0.593 nan 8.310 nan 0.000 0.551 178 D N 1.815 122.223 120.400 0.013 0.000 2.363 178 D HA 0.278 4.919 4.640 0.001 0.000 0.214 178 D C 0.768 177.079 176.300 0.018 0.000 1.093 178 D CA -0.296 53.713 54.000 0.016 0.000 0.837 178 D CB -0.103 40.704 40.800 0.012 0.000 0.948 178 D HN 0.618 nan 8.370 nan 0.000 0.507 179 R N -0.200 120.310 120.500 0.016 0.000 2.679 179 R HA 0.573 4.913 4.340 0.001 0.000 0.268 179 R C -0.123 176.198 176.300 0.035 0.000 1.044 179 R CA 0.430 56.541 56.100 0.018 0.000 1.105 179 R CB 1.169 31.473 30.300 0.007 0.000 0.989 179 R HN 0.410 nan 8.270 nan 0.000 0.447 180 A N 2.789 125.633 122.820 0.041 0.000 2.556 180 A HA 0.586 4.906 4.320 0.001 0.000 0.294 180 A C -0.887 176.741 177.584 0.075 0.000 1.091 180 A CA -0.787 51.284 52.037 0.056 0.000 0.704 180 A CB 1.196 20.221 19.000 0.042 0.000 1.300 180 A HN 0.601 nan 8.150 nan 0.000 0.406 181 I N 0.938 121.559 120.570 0.085 0.000 2.437 181 I HA 0.439 4.609 4.170 0.001 0.000 0.298 181 I C 0.027 176.179 176.117 0.058 0.000 0.984 181 I CA -0.158 61.200 61.300 0.098 0.000 1.214 181 I CB 2.249 40.308 38.000 0.099 0.000 1.365 181 I HN 0.601 nan 8.210 nan 0.000 0.469 182 T N 6.248 120.835 114.554 0.055 0.000 2.824 182 T HA 0.528 4.879 4.350 0.001 0.000 0.280 182 T C 0.022 174.740 174.700 0.030 0.000 0.995 182 T CA -0.430 61.692 62.100 0.037 0.000 1.009 182 T CB 1.057 69.945 68.868 0.035 0.000 0.955 182 T HN 0.250 nan 8.240 nan 0.000 0.452 183 I N 2.830 123.411 120.570 0.019 0.000 2.363 183 I HA 0.232 4.402 4.170 0.001 0.000 0.292 183 I C 1.470 177.600 176.117 0.022 0.000 1.075 183 I CA -0.010 61.299 61.300 0.015 0.000 1.333 183 I CB 0.731 38.730 38.000 -0.001 0.000 1.415 183 I HN 0.904 nan 8.210 nan 0.000 0.502 184 G N 4.553 113.371 108.800 0.031 0.000 2.838 184 G HA2 0.428 4.389 3.960 0.001 0.000 0.210 184 G HA3 0.428 4.389 3.960 0.001 0.000 0.210 184 G C 0.525 175.449 174.900 0.041 0.000 1.153 184 G CA 0.329 45.450 45.100 0.034 0.000 0.778 184 G HN 0.762 nan 8.290 nan 0.000 0.539 185 G N -1.432 107.399 108.800 0.052 0.000 2.601 185 G HA2 0.460 4.421 3.960 0.001 0.000 0.291 185 G HA3 0.460 4.421 3.960 0.001 0.000 0.291 185 G C -2.072 172.878 174.900 0.082 0.000 1.456 185 G CA -0.428 44.713 45.100 0.069 0.000 0.804 185 G HN 0.353 nan 8.290 nan 0.000 0.499 186 V N 0.845 120.801 119.914 0.071 0.000 2.487 186 V HA 0.699 4.820 4.120 0.001 0.000 0.298 186 V C -0.558 175.589 176.094 0.089 0.000 1.028 186 V CA -0.723 61.590 62.300 0.023 0.000 0.860 186 V CB 0.972 32.766 31.823 -0.048 0.000 0.991 186 V HN 0.817 nan 8.190 nan 0.000 0.427 187 F N 1.030 120.991 119.950 0.018 0.000 2.492 187 F HA 0.740 5.268 4.527 0.001 0.000 0.327 187 F C 0.145 175.967 175.800 0.036 0.000 1.079 187 F CA -1.131 56.892 58.000 0.038 0.000 0.967 187 F CB 1.049 40.087 39.000 0.064 0.000 1.169 187 F HN 0.611 nan 8.300 nan 0.000 0.472 188 E N 2.055 122.372 120.200 0.195 0.000 2.414 188 E HA -0.007 4.344 4.350 0.001 0.000 0.263 188 E C -0.707 175.991 176.600 0.162 0.000 1.000 188 E CA -0.599 55.861 56.400 0.100 0.000 0.914 188 E CB 0.378 30.147 29.700 0.115 0.000 0.948 188 E HN 0.602 nan 8.360 nan 0.000 0.444 189 D N 3.464 123.886 120.400 0.036 0.000 2.472 189 D HA 0.027 4.667 4.640 0.001 0.000 0.237 189 D C 0.152 176.561 176.300 0.182 0.000 1.141 189 D CA 0.327 54.370 54.000 0.071 0.000 0.875 189 D CB 0.469 41.279 40.800 0.017 0.000 1.192 189 D HN 0.364 nan 8.370 nan 0.000 0.450 190 L N 3.193 124.572 121.223 0.260 0.000 2.472 190 L HA 0.215 4.556 4.340 0.001 0.000 0.260 190 L C -1.770 175.188 176.870 0.145 0.000 1.209 190 L CA -1.603 53.377 54.840 0.233 0.000 0.817 190 L CB -0.241 41.971 42.059 0.255 0.000 1.106 190 L HN 0.191 nan 8.230 nan 0.000 0.479 191 P HA -0.033 nan 4.420 nan 0.000 0.268 191 P C 0.290 177.632 177.300 0.070 0.000 1.204 191 P CA 0.004 63.120 63.100 0.026 0.000 0.768 191 P CB 0.381 32.001 31.700 -0.134 0.000 0.842 192 H N 2.902 121.959 119.070 -0.021 0.000 2.353 192 H HA -0.128 4.429 4.556 0.001 0.000 0.300 192 H C 0.774 176.096 175.328 -0.010 0.000 1.090 192 H CA 1.698 57.741 56.048 -0.009 0.000 1.327 192 H CB 0.179 29.929 29.762 -0.019 0.000 1.383 192 H HN 0.315 nan 8.280 nan 0.000 0.508 193 N N 0.344 118.951 118.700 -0.155 0.000 2.515 193 N HA -0.058 4.682 4.740 0.001 0.000 0.185 193 N C 0.183 175.609 175.510 -0.140 0.000 1.109 193 N CA 0.158 53.085 53.050 -0.204 0.000 0.903 193 N CB 0.168 38.596 38.487 -0.098 0.000 0.969 193 N HN 0.063 nan 8.380 nan 0.000 0.450 194 S N -0.917 114.735 115.700 -0.081 0.000 2.585 194 S HA 0.103 4.574 4.470 0.001 0.000 0.273 194 S C 1.497 176.114 174.600 0.028 0.000 1.339 194 S CA -0.295 57.907 58.200 0.003 0.000 1.028 194 S CB 0.640 63.907 63.200 0.111 0.000 0.906 194 S HN 0.404 nan 8.310 nan 0.000 0.528 195 S N 3.285 119.039 115.700 0.089 0.000 2.447 195 S HA 0.076 4.546 4.470 0.001 0.000 0.233 195 S C 0.583 175.263 174.600 0.134 0.000 1.006 195 S CA 0.467 58.742 58.200 0.125 0.000 0.957 195 S CB -0.535 62.793 63.200 0.214 0.000 0.773 195 S HN 0.648 nan 8.310 nan 0.000 0.507 196 I N 2.640 123.296 120.570 0.143 0.000 2.291 196 I HA 0.338 4.509 4.170 0.001 0.000 0.292 196 I C -0.373 175.789 176.117 0.076 0.000 1.064 196 I CA -0.303 61.039 61.300 0.070 0.000 1.269 196 I CB 0.667 38.609 38.000 -0.097 0.000 1.418 196 I HN 0.191 nan 8.210 nan 0.000 0.485 197 Q N 5.533 125.373 119.800 0.066 0.000 2.356 197 Q HA 0.820 5.161 4.340 0.001 0.000 0.270 197 Q C -1.087 174.957 176.000 0.073 0.000 1.058 197 Q CA -0.778 55.072 55.803 0.078 0.000 0.802 197 Q CB 3.006 31.779 28.738 0.057 0.000 1.303 197 Q HN 0.749 nan 8.270 nan 0.000 0.444 198 A N 2.450 125.344 122.820 0.122 0.000 2.513 198 A HA 0.548 4.868 4.320 0.001 0.000 0.296 198 A C -0.995 176.726 177.584 0.228 0.000 1.052 198 A CA -0.774 51.338 52.037 0.126 0.000 0.714 198 A CB 1.031 20.066 19.000 0.058 0.000 1.279 198 A HN 0.567 nan 8.150 nan 0.000 0.397 202 L N 2.977 124.022 121.223 -0.296 0.000 2.341 202 L HA 0.671 5.012 4.340 0.001 0.000 0.267 202 L C -2.405 174.314 176.870 -0.252 0.000 1.009 202 L CA -1.914 52.711 54.840 -0.358 0.000 0.819 202 L CB 2.961 44.601 42.059 -0.699 0.000 1.323 202 L HN 0.229 nan 8.230 nan 0.000 0.425 203 P HA 0.091 nan 4.420 nan 0.000 0.268 203 P C 0.651 178.002 177.300 0.085 0.000 1.204 203 P CA 0.147 63.266 63.100 0.032 0.000 0.768 203 P CB 0.774 32.575 31.700 0.168 0.000 0.842 204 I N 2.737 123.347 120.570 0.066 0.000 2.916 204 I HA -0.179 3.991 4.170 0.001 0.000 0.267 204 I C 1.291 177.511 176.117 0.171 0.000 1.263 204 I CA 1.303 62.667 61.300 0.107 0.000 1.471 204 I CB -0.099 37.962 38.000 0.102 0.000 1.089 204 I HN 0.351 nan 8.210 nan 0.000 0.468 205 T N -2.670 111.991 114.554 0.179 0.000 3.160 205 T HA -0.080 4.270 4.350 0.001 0.000 0.257 205 T C 0.449 175.256 174.700 0.179 0.000 1.147 205 T CA -0.283 61.905 62.100 0.147 0.000 1.064 205 T CB -0.486 68.436 68.868 0.091 0.000 0.949 205 T HN 0.208 nan 8.240 nan 0.000 0.526 209 A N 0.430 123.268 122.820 0.031 0.000 1.978 209 A HA -0.184 4.137 4.320 0.001 0.000 0.220 209 A C 1.766 179.368 177.584 0.031 0.000 1.170 209 A CA 2.386 54.438 52.037 0.025 0.000 0.636 209 A CB -0.526 18.486 19.000 0.020 0.000 0.810 209 A HN 0.689 nan 8.150 nan 0.000 0.448 210 E N -0.484 119.739 120.200 0.039 0.000 2.110 210 E HA -0.116 4.234 4.350 0.001 0.000 0.193 210 E C 2.267 178.899 176.600 0.053 0.000 0.988 210 E CA 1.258 57.685 56.400 0.046 0.000 0.804 210 E CB -0.257 29.470 29.700 0.045 0.000 0.745 210 E HN 0.556 nan 8.360 nan 0.000 0.458 211 S N -0.335 115.407 115.700 0.070 0.000 2.357 211 S HA -0.036 4.435 4.470 0.001 0.000 0.221 211 S C 1.820 176.445 174.600 0.040 0.000 1.031 211 S CA 0.674 58.940 58.200 0.110 0.000 0.982 211 S CB -0.175 63.133 63.200 0.181 0.000 0.853 211 S HN 0.165 nan 8.310 nan 0.000 0.458 212 L N 1.061 122.282 121.223 -0.003 0.000 2.083 212 L HA -0.063 4.277 4.340 0.001 0.000 0.209 212 L C 1.703 178.443 176.870 -0.215 0.000 1.083 212 L CA 1.473 56.222 54.840 -0.152 0.000 0.752 212 L CB -0.514 41.506 42.059 -0.065 0.000 0.899 212 L HN 0.387 nan 8.230 nan 0.000 0.433 213 N N -0.883 117.761 118.700 -0.095 0.000 2.336 213 N HA -0.044 4.697 4.740 0.001 0.000 0.189 213 N C 0.341 175.842 175.510 -0.017 0.000 1.113 213 N CA -0.266 52.756 53.050 -0.047 0.000 0.858 213 N CB 0.051 38.564 38.487 0.044 0.000 0.970 213 N HN 0.203 nan 8.380 nan 0.000 0.471 214 N N -0.271 118.389 118.700 -0.066 0.000 2.492 214 N HA -0.032 4.709 4.740 0.001 0.000 0.260 214 N C -0.309 175.140 175.510 -0.101 0.000 1.215 214 N CA 0.177 53.236 53.050 0.015 0.000 0.923 214 N CB 0.445 38.947 38.487 0.026 0.000 1.092 214 N HN 0.117 nan 8.380 nan 0.000 0.448 215 W N 1.979 123.298 121.300 0.031 0.000 2.940 215 W HA 0.427 5.087 4.660 0.001 0.000 0.297 215 W C -0.249 176.315 176.519 0.074 0.000 1.149 215 W CA -0.268 57.110 57.345 0.055 0.000 1.564 215 W CB 0.495 30.005 29.460 0.084 0.000 1.010 215 W HN 0.296 nan 8.180 nan 0.000 0.578 216 I N 1.437 122.146 120.570 0.233 0.000 2.328 216 I HA 0.513 4.683 4.170 0.001 0.000 0.287 216 I C 1.016 177.195 176.117 0.103 0.000 1.012 216 I CA -0.137 61.258 61.300 0.158 0.000 1.195 216 I CB 0.099 38.177 38.000 0.131 0.000 1.350 216 I HN 0.196 nan 8.210 nan 0.000 0.464 217 G N 6.490 115.341 108.800 0.086 0.000 2.698 217 G HA2 -0.321 3.640 3.960 0.001 0.000 0.233 217 G HA3 -0.321 3.640 3.960 0.001 0.000 0.233 217 G C 0.322 175.261 174.900 0.065 0.000 1.352 217 G CA 0.286 45.423 45.100 0.061 0.000 0.879 217 G HN 1.032 nan 8.290 nan 0.000 0.567 218 N N -0.307 118.425 118.700 0.052 0.000 2.727 218 N HA -0.160 4.581 4.740 0.001 0.000 0.249 218 N C 0.007 175.566 175.510 0.081 0.000 1.048 218 N CA 1.634 54.719 53.050 0.058 0.000 0.714 218 N CB -1.189 37.346 38.487 0.080 0.000 0.959 218 N HN 0.750 nan 8.380 nan 0.000 0.544 219 D N 0.567 120.999 120.400 0.054 0.000 2.608 219 D HA 0.041 4.681 4.640 0.001 0.000 0.224 219 D C 1.233 177.541 176.300 0.013 0.000 1.123 219 D CA -0.080 53.960 54.000 0.067 0.000 1.030 219 D CB 0.016 40.840 40.800 0.039 0.000 1.093 219 D HN 0.661 nan 8.370 nan 0.000 0.497 220 R N -0.114 120.362 120.500 -0.040 0.000 2.393 220 R HA 0.097 4.437 4.340 0.001 0.000 0.244 220 R C -0.321 175.772 176.300 -0.346 0.000 0.920 220 R CA -0.286 55.681 56.100 -0.222 0.000 1.076 220 R CB -0.067 30.044 30.300 -0.315 0.000 1.119 220 R HN 0.115 nan 8.270 nan 0.000 0.524 221 Y N 0.932 121.185 120.300 -0.079 0.000 2.387 221 Y HA 0.462 5.012 4.550 0.001 0.000 0.330 221 Y C 0.297 176.115 175.900 -0.136 0.000 1.133 221 Y CA -1.237 56.805 58.100 -0.097 0.000 1.152 221 Y CB 1.501 39.891 38.460 -0.118 0.000 1.215 221 Y HN -0.129 nan 8.280 nan 0.000 0.466 222 I N 2.875 123.433 120.570 -0.020 0.000 2.339 222 I HA 0.526 4.696 4.170 0.001 0.000 0.290 222 I C -0.362 175.555 176.117 -0.334 0.000 0.994 222 I CA -0.744 60.417 61.300 -0.231 0.000 1.191 222 I CB 1.206 39.019 38.000 -0.311 0.000 1.343 222 I HN 0.668 nan 8.210 nan 0.000 0.458 223 A N 7.016 129.597 122.820 -0.398 0.000 2.271 223 A HA 0.669 4.990 4.320 0.001 0.000 0.317 223 A C -1.315 176.015 177.584 -0.423 0.000 1.245 223 A CA -0.289 51.561 52.037 -0.311 0.000 0.857 223 A CB 0.264 19.122 19.000 -0.237 0.000 1.175 223 A HN 0.587 nan 8.150 nan 0.000 0.512 224 Y N 1.392 121.630 120.300 -0.103 0.000 2.341 224 Y HA 0.526 5.077 4.550 0.001 0.000 0.337 224 Y C 0.060 175.882 175.900 -0.131 0.000 1.014 224 Y CA -0.611 57.404 58.100 -0.142 0.000 1.111 224 Y CB 2.043 40.423 38.460 -0.133 0.000 1.194 224 Y HN 0.381 nan 8.280 nan 0.000 0.462 225 V N 4.345 124.276 119.914 0.028 0.000 2.531 225 V HA 0.467 4.587 4.120 0.001 0.000 0.301 225 V C -0.505 175.586 176.094 -0.005 0.000 1.034 225 V CA -1.216 61.079 62.300 -0.009 0.000 0.865 225 V CB 1.848 33.660 31.823 -0.018 0.000 0.995 225 V HN 0.691 nan 8.190 nan 0.000 0.424 226 R N 4.826 125.304 120.500 -0.038 0.000 2.229 226 R HA 0.587 4.928 4.340 0.001 0.000 0.332 226 R C -1.022 175.254 176.300 -0.039 0.000 0.989 226 R CA -0.523 55.554 56.100 -0.037 0.000 0.842 226 R CB 0.793 31.049 30.300 -0.073 0.000 1.119 226 R HN 0.696 nan 8.270 nan 0.000 0.456 227 L N 4.108 125.318 121.223 -0.022 0.000 2.418 227 L HA 0.391 4.731 4.340 0.001 0.000 0.265 227 L C 0.982 177.823 176.870 -0.048 0.000 1.143 227 L CA -0.567 54.258 54.840 -0.025 0.000 0.809 227 L CB 0.671 42.727 42.059 -0.005 0.000 1.124 227 L HN 0.515 nan 8.230 nan 0.000 0.456 228 R N 1.339 121.812 120.500 -0.045 0.000 2.679 228 R HA 0.207 4.547 4.340 0.001 0.000 0.269 228 R C -2.256 174.019 176.300 -0.041 0.000 1.076 228 R CA -1.453 54.614 56.100 -0.055 0.000 1.160 228 R CB -0.014 30.261 30.300 -0.043 0.000 1.054 228 R HN 0.332 nan 8.270 nan 0.000 0.507 229 P HA 0.028 nan 4.420 nan 0.000 0.268 229 P C 0.292 177.582 177.300 -0.017 0.000 1.204 229 P CA 0.564 63.647 63.100 -0.028 0.000 0.768 229 P CB 0.761 32.444 31.700 -0.027 0.000 0.842 230 G N 1.114 109.909 108.800 -0.009 0.000 2.179 230 G HA2 -0.205 3.756 3.960 0.001 0.000 0.260 230 G HA3 -0.205 3.756 3.960 0.001 0.000 0.260 230 G C -0.026 174.873 174.900 -0.002 0.000 0.977 230 G CA -0.117 44.980 45.100 -0.004 0.000 0.641 230 G HN 0.526 nan 8.290 nan 0.000 0.533 231 V N 2.162 122.074 119.914 -0.003 0.000 2.383 231 V HA 0.627 4.747 4.120 0.001 0.000 0.275 231 V C 0.968 177.067 176.094 0.008 0.000 1.036 231 V CA -0.041 62.260 62.300 0.002 0.000 0.889 231 V CB 1.442 33.265 31.823 -0.001 0.000 0.985 231 V HN 0.897 nan 8.190 nan 0.000 0.459 232 S N 5.813 121.520 115.700 0.012 0.000 2.601 232 S HA 0.391 4.862 4.470 0.001 0.000 0.271 232 S C -1.758 172.857 174.600 0.025 0.000 1.305 232 S CA -1.096 57.115 58.200 0.018 0.000 1.022 232 S CB 1.548 64.758 63.200 0.017 0.000 0.940 232 S HN 0.474 nan 8.310 nan 0.000 0.525 233 P HA 0.026 nan 4.420 nan 0.000 0.216 233 P C 1.850 179.178 177.300 0.046 0.000 1.153 233 P CA 2.133 65.261 63.100 0.046 0.000 0.848 233 P CB -0.322 31.413 31.700 0.058 0.000 0.787 234 E N 0.239 120.461 120.200 0.037 0.000 2.153 234 E HA -0.222 4.129 4.350 0.001 0.000 0.194 234 E C 1.983 178.599 176.600 0.027 0.000 0.988 234 E CA 1.863 58.281 56.400 0.031 0.000 0.811 234 E CB -1.853 27.859 29.700 0.020 0.000 0.746 234 E HN 0.454 nan 8.360 nan 0.000 0.466 235 S N -0.113 115.601 115.700 0.024 0.000 2.469 235 S HA 0.030 4.500 4.470 0.001 0.000 0.238 235 S C 1.843 176.457 174.600 0.024 0.000 0.998 235 S CA 1.202 59.414 58.200 0.019 0.000 0.957 235 S CB -0.239 62.970 63.200 0.015 0.000 0.764 235 S HN 0.486 nan 8.310 nan 0.000 0.514 236 L N 0.617 121.860 121.223 0.034 0.000 2.607 236 L HA 0.256 4.597 4.340 0.001 0.000 0.228 236 L C 1.484 178.388 176.870 0.057 0.000 1.123 236 L CA 0.027 54.892 54.840 0.042 0.000 0.890 236 L CB -0.205 41.880 42.059 0.044 0.000 1.103 236 L HN 0.064 nan 8.230 nan 0.000 0.468 237 D N 1.387 121.819 120.400 0.054 0.000 2.123 237 D HA -0.207 4.434 4.640 0.001 0.000 0.196 237 D C 2.360 178.691 176.300 0.052 0.000 0.992 237 D CA 1.726 55.765 54.000 0.065 0.000 0.833 237 D CB 0.167 40.986 40.800 0.032 0.000 0.954 237 D HN 0.462 nan 8.370 nan 0.000 0.455 238 E N 0.733 120.951 120.200 0.029 0.000 2.051 238 E HA -0.048 4.303 4.350 0.001 0.000 0.192 238 E C 2.119 178.743 176.600 0.039 0.000 0.991 238 E CA 1.625 58.039 56.400 0.023 0.000 0.799 238 E CB -0.972 28.734 29.700 0.010 0.000 0.748 238 E HN 0.328 nan 8.360 nan 0.000 0.449 239 A N 0.131 122.977 122.820 0.044 0.000 2.019 239 A HA 0.102 4.422 4.320 0.001 0.000 0.219 239 A C 2.479 180.109 177.584 0.077 0.000 1.164 239 A CA 1.341 53.408 52.037 0.050 0.000 0.644 239 A CB -0.342 18.683 19.000 0.041 0.000 0.805 239 A HN 0.457 nan 8.150 nan 0.000 0.449 240 L N -1.283 120.001 121.223 0.101 0.000 2.056 240 L HA -0.156 4.185 4.340 0.001 0.000 0.207 240 L C 2.517 179.500 176.870 0.188 0.000 1.078 240 L CA 1.044 55.979 54.840 0.157 0.000 0.749 240 L CB -0.446 41.733 42.059 0.200 0.000 0.901 240 L HN 0.435 nan 8.230 nan 0.000 0.433 241 L N 0.703 122.010 121.223 0.141 0.000 2.046 241 L HA -0.109 4.232 4.340 0.001 0.000 0.208 241 L C 1.871 178.793 176.870 0.086 0.000 1.077 241 L CA 1.812 56.721 54.840 0.114 0.000 0.747 241 L CB -0.875 41.217 42.059 0.055 0.000 0.896 241 L HN 0.278 nan 8.230 nan 0.000 0.432 245 K N 1.191 121.596 120.400 0.008 0.000 2.103 245 K HA -0.087 4.234 4.320 0.001 0.000 0.207 245 K C 1.814 178.352 176.600 -0.103 0.000 1.048 245 K CA 1.464 57.729 56.287 -0.035 0.000 0.930 245 K CB -0.096 32.391 32.500 -0.022 0.000 0.716 245 K HN 0.281 nan 8.250 nan 0.000 0.444 246 R N 0.002 120.420 120.500 -0.138 0.000 2.115 246 R HA -0.107 4.233 4.340 0.001 0.000 0.230 246 R C 1.800 177.813 176.300 -0.478 0.000 1.111 246 R CA 1.361 57.300 56.100 -0.269 0.000 0.976 246 R CB -0.331 29.806 30.300 -0.272 0.000 0.870 246 R HN 0.431 nan 8.270 nan 0.000 0.445 247 H N -0.253 118.530 119.070 -0.477 0.000 2.557 247 H HA 0.089 4.646 4.556 0.001 0.000 0.281 247 H C 0.369 175.315 175.328 -0.636 0.000 0.990 247 H CA 0.319 55.862 56.048 -0.843 0.000 1.278 247 H CB 0.551 29.140 29.762 -1.955 0.000 1.451 247 H HN 0.172 nan 8.280 nan 0.000 0.516 248 Q N 1.628 121.271 119.800 -0.262 0.000 2.340 248 Q HA 0.179 4.520 4.340 0.001 0.000 0.268 248 Q C -0.911 175.061 176.000 -0.046 0.000 1.031 248 Q CA -1.010 54.749 55.803 -0.074 0.000 0.804 248 Q CB 2.169 30.959 28.738 0.086 0.000 1.286 248 Q HN 0.211 nan 8.270 nan 0.000 0.448 259 E N 5.483 125.694 120.200 0.019 0.000 2.156 259 E HA 0.802 5.153 4.350 0.001 0.000 0.279 259 E C -1.222 175.393 176.600 0.025 0.000 0.965 259 E CA -0.421 55.998 56.400 0.032 0.000 0.789 259 E CB 1.922 31.656 29.700 0.057 0.000 1.098 259 E HN 0.839 nan 8.360 nan 0.000 0.397 260 L N 2.703 123.923 121.223 -0.006 0.000 2.365 260 L HA 0.697 5.037 4.340 0.001 0.000 0.273 260 L C -0.551 176.263 176.870 -0.094 0.000 1.000 260 L CA -1.178 53.607 54.840 -0.093 0.000 0.819 260 L CB 2.022 43.995 42.059 -0.143 0.000 1.284 260 L HN 0.998 nan 8.230 nan 0.000 0.418 261 H N 0.326 119.308 119.070 -0.146 0.000 2.851 261 H HA 0.511 5.068 4.556 0.001 0.000 0.372 261 H C -1.568 173.668 175.328 -0.154 0.000 1.158 261 H CA -0.874 55.074 56.048 -0.167 0.000 1.159 261 H CB 0.984 30.734 29.762 -0.020 0.000 1.757 261 H HN 0.223 nan 8.280 nan 0.000 0.546 262 Y N 1.418 121.847 120.300 0.216 0.000 2.309 262 Y HA 0.459 5.010 4.550 0.001 0.000 0.327 262 Y C 0.738 176.785 175.900 0.245 0.000 1.172 262 Y CA 0.249 58.447 58.100 0.163 0.000 1.280 262 Y CB 1.417 39.955 38.460 0.131 0.000 1.234 262 Y HN 0.936 nan 8.280 nan 0.000 0.512 263 S N 2.122 118.053 115.700 0.384 0.000 2.596 263 S HA 0.784 5.254 4.470 0.001 0.000 0.270 263 S C -1.632 173.094 174.600 0.209 0.000 1.155 263 S CA -1.135 57.245 58.200 0.300 0.000 0.827 263 S CB 1.158 64.566 63.200 0.347 0.000 1.130 263 S HN 0.523 nan 8.310 nan 0.000 0.467 264 L N 1.537 122.852 121.223 0.153 0.000 2.329 264 L HA 0.722 5.062 4.340 0.001 0.000 0.279 264 L C -0.476 176.465 176.870 0.119 0.000 1.014 264 L CA -0.458 54.449 54.840 0.111 0.000 0.814 264 L CB 2.156 44.263 42.059 0.079 0.000 1.257 264 L HN 0.863 nan 8.230 nan 0.000 0.424 265 T N 1.557 116.184 114.554 0.121 0.000 2.900 265 T HA 0.426 4.776 4.350 0.001 0.000 0.295 265 T C -2.706 172.082 174.700 0.147 0.000 1.044 265 T CA -1.653 60.525 62.100 0.130 0.000 0.995 265 T CB 2.142 71.098 68.868 0.146 0.000 1.072 265 T HN 0.215 nan 8.240 nan 0.000 0.473 266 P HA 0.197 nan 4.420 nan 0.000 0.268 266 P C -0.722 176.737 177.300 0.264 0.000 1.204 266 P CA -0.475 62.729 63.100 0.174 0.000 0.768 266 P CB 0.186 31.959 31.700 0.122 0.000 0.842 267 F N 4.234 124.266 119.950 0.137 0.000 2.506 267 F HA 0.178 4.705 4.527 0.001 0.000 0.371 267 F C 0.448 176.356 175.800 0.181 0.000 1.078 267 F CA -0.469 57.638 58.000 0.179 0.000 1.195 267 F CB -0.249 38.903 39.000 0.254 0.000 1.099 267 F HN 0.198 nan 8.300 nan 0.000 0.548 268 N N 6.465 125.121 118.700 -0.073 0.000 2.626 268 N HA 0.108 4.848 4.740 0.001 0.000 0.242 268 N C 1.011 176.262 175.510 -0.432 0.000 1.005 268 N CA -0.357 52.554 53.050 -0.231 0.000 0.905 268 N CB 0.767 39.232 38.487 -0.036 0.000 1.128 268 N HN 0.792 nan 8.380 nan 0.000 0.512 269 R N 2.220 122.312 120.500 -0.681 0.000 2.261 269 R HA -0.050 4.290 4.340 0.001 0.000 0.236 269 R C 0.319 176.514 176.300 -0.175 0.000 1.141 269 R CA 0.959 56.764 56.100 -0.492 0.000 1.001 269 R CB -0.112 30.031 30.300 -0.262 0.000 0.866 269 R HN 0.335 nan 8.270 nan 0.000 0.468 275 P HA 0.193 nan 4.420 nan 0.000 0.276 275 P C 0.237 177.527 177.300 -0.017 0.000 1.235 275 P CA -0.161 62.930 63.100 -0.016 0.000 0.772 275 P CB 0.895 32.584 31.700 -0.017 0.000 0.871 276 T N -0.401 114.141 114.554 -0.021 0.000 2.849 276 T HA 0.141 4.492 4.350 0.001 0.000 0.284 276 T C 1.253 175.939 174.700 -0.023 0.000 1.004 276 T CA -0.797 61.290 62.100 -0.021 0.000 1.021 276 T CB 0.869 69.724 68.868 -0.023 0.000 1.013 276 T HN 0.334 nan 8.240 nan 0.000 0.527 277 L N 1.694 122.905 121.223 -0.020 0.000 2.093 277 L HA -0.050 4.291 4.340 0.001 0.000 0.208 277 L C 2.698 179.553 176.870 -0.026 0.000 1.085 277 L CA 1.543 56.370 54.840 -0.021 0.000 0.755 277 L CB -0.475 41.574 42.059 -0.016 0.000 0.904 277 L HN 0.801 nan 8.230 nan 0.000 0.435 278 V N -2.248 117.651 119.914 -0.025 0.000 2.407 278 V HA -0.155 3.965 4.120 0.001 0.000 0.248 278 V C 1.408 177.477 176.094 -0.041 0.000 1.055 278 V CA 0.955 63.238 62.300 -0.029 0.000 1.049 278 V CB -1.218 30.590 31.823 -0.024 0.000 0.662 278 V HN 0.390 nan 8.190 nan 0.000 0.455 282 R N 1.133 121.585 120.500 -0.080 0.000 2.120 282 R HA 0.099 4.440 4.340 0.001 0.000 0.234 282 R C 1.751 177.953 176.300 -0.163 0.000 1.123 282 R CA 2.123 58.161 56.100 -0.104 0.000 0.975 282 R CB -0.365 29.871 30.300 -0.107 0.000 0.866 282 R HN 0.685 nan 8.270 nan 0.000 0.446 283 I N -1.656 118.812 120.570 -0.169 0.000 3.956 283 I HA 0.138 4.308 4.170 0.001 0.000 0.333 283 I C -0.124 175.867 176.117 -0.211 0.000 1.302 283 I CA -0.384 60.770 61.300 -0.244 0.000 1.122 283 I CB 0.250 38.131 38.000 -0.199 0.000 1.013 283 I HN -0.195 nan 8.210 nan 0.000 0.405 284 Q N 3.017 122.731 119.800 -0.143 0.000 2.352 284 Q HA 0.301 4.641 4.340 0.001 0.000 0.260 284 Q C -0.245 175.693 176.000 -0.103 0.000 0.976 284 Q CA 0.462 56.205 55.803 -0.101 0.000 0.881 284 Q CB 1.128 29.826 28.738 -0.067 0.000 1.235 284 Q HN 0.481 nan 8.270 nan 0.000 0.419 285 Q N 0.000 119.758 119.800 -0.071 0.000 2.315 285 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 285 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 285 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 285 Q HN 0.000 nan 8.270 nan 0.000 0.481