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 1jcq_1_B DATA FIRST_RESID 15 DATA SEQUENCE SSPVWSEPLY SLRPEHARER LQDDSVETVT SIEQAKVEEK IQEVFSSYKF DATA SEQUENCE NHLVPRLVLQ REKHFHYLKR GLRQLTDAYE CLDASRPWLC YWILHSLELL DATA SEQUENCE DEPIPQIVAT DVCQFLELCQ SPEGGFGGGP GQYPHLAPTY AAVNALCIIG DATA SEQUENCE TEEAYDIINR EKLLQYLYSL KQPDGSFLMH VGGEVDVRSA YCAASVASLT DATA SEQUENCE NIITPDLFEG TAEWIARCQN WEGGIGGVPG MEAHGGYTFC GLAALVILKR DATA SEQUENCE ERSLNLKSLL QWVTSRQMRF EGGFQGRCNK LVDGCYSFWQ AGLLPLLHRA DATA SEQUENCE LHAQGDPALS MSHWMFHQQA LQEYILMCCQ CPAGGLLDKP GKSRDFYHTC DATA SEQUENCE YCLSGLSIAQ HFGSGAMLHD VVLGVPENAL QPTHPVYNIG PDKVIQATTY DATA SEQUENCE FLQKPVPGFE 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.557 174.600 -0.071 0.000 1.055 15 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 15 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 16 S N -0.041 115.590 115.700 -0.115 0.000 2.638 16 S HA 0.896 5.366 4.470 0.000 0.000 0.302 16 S C -3.203 171.217 174.600 -0.301 0.000 1.096 16 S CA -1.388 56.701 58.200 -0.185 0.000 0.953 16 S CB 0.150 63.234 63.200 -0.192 0.000 1.107 16 S HN 0.636 nan 8.310 nan 0.000 0.503 17 P HA 0.098 nan 4.420 nan 0.000 0.267 17 P C 1.275 178.130 177.300 -0.741 0.000 1.200 17 P CA -0.527 62.104 63.100 -0.782 0.000 0.772 17 P CB 0.333 31.057 31.700 -1.628 0.000 0.855 18 V N 0.120 119.724 119.914 -0.517 0.000 2.720 18 V HA -0.126 3.994 4.120 0.000 0.000 0.256 18 V C 1.128 177.107 176.094 -0.193 0.000 1.082 18 V CA 1.028 63.168 62.300 -0.266 0.000 1.101 18 V CB -1.361 30.403 31.823 -0.099 0.000 0.693 18 V HN 0.722 nan 8.190 nan 0.000 0.479 19 W N 0.199 121.494 121.300 -0.009 0.000 3.400 19 W HA 0.658 5.318 4.660 0.000 0.000 0.347 19 W C 0.271 176.786 176.519 -0.006 0.000 1.218 19 W CA 0.034 57.375 57.345 -0.006 0.000 1.837 19 W CB -0.567 28.888 29.460 -0.008 0.000 1.067 19 W HN 0.322 nan 8.180 nan 0.000 0.701 20 S N 1.181 116.777 115.700 -0.173 0.000 2.668 20 S HA 0.270 4.740 4.470 0.000 0.000 0.277 20 S C -1.471 173.039 174.600 -0.150 0.000 1.170 20 S CA -0.305 57.831 58.200 -0.107 0.000 0.994 20 S CB 1.779 64.808 63.200 -0.285 0.000 1.051 20 S HN 0.256 nan 8.310 nan 0.000 0.484 21 E N 4.802 124.965 120.200 -0.062 0.000 2.216 21 E HA 0.508 4.859 4.350 0.000 0.000 0.260 21 E C -2.758 173.807 176.600 -0.058 0.000 0.880 21 E CA -2.319 54.040 56.400 -0.068 0.000 0.765 21 E CB 1.261 30.936 29.700 -0.041 0.000 1.174 21 E HN 0.268 nan 8.360 nan 0.000 0.417 22 P HA 0.038 nan 4.420 nan 0.000 0.264 22 P C -0.987 176.281 177.300 -0.054 0.000 1.193 22 P CA 0.295 63.362 63.100 -0.056 0.000 0.763 22 P CB 0.440 32.117 31.700 -0.038 0.000 0.810 23 L N 3.172 124.345 121.223 -0.083 0.000 2.329 23 L HA 0.320 4.660 4.340 0.000 0.000 0.279 23 L C 1.372 178.156 176.870 -0.144 0.000 1.014 23 L CA -0.805 53.963 54.840 -0.119 0.000 0.814 23 L CB 1.173 43.114 42.059 -0.198 0.000 1.257 23 L HN 0.396 nan 8.230 nan 0.000 0.424 24 Y N 2.128 122.275 120.300 -0.255 0.000 2.128 24 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 24 Y C 2.320 177.878 175.900 -0.570 0.000 1.154 24 Y CA 2.205 60.127 58.100 -0.296 0.000 1.149 24 Y CB 0.163 38.473 38.460 -0.250 0.000 0.976 24 Y HN 0.658 nan 8.280 nan 0.000 0.505 25 S N 0.130 115.342 115.700 -0.812 0.000 2.474 25 S HA -0.071 4.399 4.470 0.000 0.000 0.235 25 S C 1.640 175.604 174.600 -1.061 0.000 0.997 25 S CA 1.263 58.546 58.200 -1.529 0.000 0.949 25 S CB -0.296 61.740 63.200 -1.940 0.000 0.766 25 S HN 0.468 nan 8.310 nan 0.000 0.517 26 L N 0.422 121.284 121.223 -0.601 0.000 2.640 26 L HA 0.215 4.555 4.340 0.000 0.000 0.230 26 L C 0.677 177.437 176.870 -0.183 0.000 1.123 26 L CA -0.105 54.550 54.840 -0.308 0.000 0.900 26 L CB -0.022 41.910 42.059 -0.212 0.000 1.146 26 L HN 0.051 nan 8.230 nan 0.000 0.484 27 R N 1.595 121.957 120.500 -0.230 0.000 2.679 27 R HA 0.020 4.360 4.340 0.000 0.000 0.268 27 R C -1.159 175.110 176.300 -0.051 0.000 1.044 27 R CA -1.068 54.958 56.100 -0.123 0.000 1.105 27 R CB 0.252 30.457 30.300 -0.157 0.000 0.989 27 R HN -0.105 nan 8.270 nan 0.000 0.447 28 P HA -0.163 nan 4.420 nan 0.000 0.217 28 P C 0.085 177.397 177.300 0.021 0.000 1.150 28 P CA 1.416 64.524 63.100 0.014 0.000 0.832 28 P CB 0.273 31.979 31.700 0.011 0.000 0.787 29 E N -1.050 119.151 120.200 0.001 0.000 2.204 29 E HA -0.198 4.152 4.350 0.000 0.000 0.195 29 E C 2.187 178.787 176.600 0.001 0.000 0.990 29 E CA 0.672 57.069 56.400 -0.004 0.000 0.821 29 E CB -1.236 28.453 29.700 -0.017 0.000 0.750 29 E HN 0.476 nan 8.360 nan 0.000 0.477 30 H N 0.142 119.139 119.070 -0.122 0.000 2.489 30 H HA -0.059 4.498 4.556 0.000 0.000 0.295 30 H C 1.832 177.213 175.328 0.087 0.000 1.082 30 H CA 1.173 57.145 56.048 -0.126 0.000 1.295 30 H CB 0.189 29.785 29.762 -0.277 0.000 1.380 30 H HN 0.273 nan 8.280 nan 0.000 0.548 31 A N 1.072 123.957 122.820 0.108 0.000 1.972 31 A HA -0.161 4.159 4.320 0.000 0.000 0.219 31 A C 2.419 180.015 177.584 0.020 0.000 1.169 31 A CA 1.062 53.170 52.037 0.119 0.000 0.635 31 A CB -0.400 18.651 19.000 0.085 0.000 0.810 31 A HN 0.406 nan 8.150 nan 0.000 0.446 32 R N -0.043 120.449 120.500 -0.014 0.000 2.293 32 R HA -0.047 4.293 4.340 0.000 0.000 0.219 32 R C 0.716 176.984 176.300 -0.054 0.000 1.091 32 R CA 0.945 57.025 56.100 -0.034 0.000 1.004 32 R CB -0.019 30.265 30.300 -0.027 0.000 0.865 32 R HN 0.428 nan 8.270 nan 0.000 0.469 33 E N 0.565 120.721 120.200 -0.072 0.000 2.476 33 E HA 0.028 4.378 4.350 0.000 0.000 0.191 33 E C 0.078 176.659 176.600 -0.032 0.000 1.064 33 E CA 0.163 56.529 56.400 -0.056 0.000 0.866 33 E CB 0.176 29.773 29.700 -0.172 0.000 0.952 33 E HN 0.108 nan 8.360 nan 0.000 0.492 34 R N 1.050 121.456 120.500 -0.155 0.000 2.594 34 R HA 0.105 4.445 4.340 0.000 0.000 0.272 34 R C 0.547 176.727 176.300 -0.201 0.000 1.074 34 R CA -0.776 55.108 56.100 -0.359 0.000 1.105 34 R CB 0.309 30.377 30.300 -0.387 0.000 1.008 34 R HN 0.065 nan 8.270 nan 0.000 0.472 35 L N 2.103 123.205 121.223 -0.202 0.000 2.573 35 L HA -0.137 4.203 4.340 0.000 0.000 0.290 35 L C -0.116 176.697 176.870 -0.095 0.000 1.247 35 L CA 1.308 56.076 54.840 -0.119 0.000 0.876 35 L CB 0.193 42.186 42.059 -0.110 0.000 1.123 35 L HN 0.465 nan 8.230 nan 0.000 0.505 36 Q N 3.083 122.844 119.800 -0.064 0.000 2.454 36 Q HA 0.166 4.506 4.340 0.000 0.000 0.255 36 Q C -0.170 175.807 176.000 -0.038 0.000 1.034 36 Q CA -0.329 55.444 55.803 -0.050 0.000 0.736 36 Q CB 0.909 29.623 28.738 -0.039 0.000 1.210 36 Q HN 0.769 nan 8.270 nan 0.000 0.500 37 D N 1.205 121.582 120.400 -0.038 0.000 2.363 37 D HA -0.133 4.507 4.640 0.000 0.000 0.226 37 D C -0.211 176.076 176.300 -0.020 0.000 1.020 37 D CA 0.171 54.154 54.000 -0.028 0.000 0.892 37 D CB 0.209 40.991 40.800 -0.029 0.000 0.900 37 D HN 0.433 nan 8.370 nan 0.000 0.531 38 D N -0.415 119.973 120.400 -0.021 0.000 2.983 38 D HA -0.231 4.410 4.640 0.000 0.000 0.225 38 D C -0.285 176.007 176.300 -0.014 0.000 1.174 38 D CA 1.143 55.134 54.000 -0.015 0.000 0.831 38 D CB -1.657 39.137 40.800 -0.011 0.000 1.104 38 D HN 0.291 nan 8.370 nan 0.000 0.421 39 S N -2.663 113.027 115.700 -0.016 0.000 3.561 39 S HA -0.215 4.255 4.470 0.000 0.000 0.318 39 S C 0.112 174.705 174.600 -0.012 0.000 1.181 39 S CA 0.869 59.060 58.200 -0.015 0.000 0.916 39 S CB -0.895 62.297 63.200 -0.012 0.000 0.966 39 S HN 0.369 nan 8.310 nan 0.000 0.550 40 V N 1.696 121.603 119.914 -0.011 0.000 2.357 40 V HA 0.314 4.434 4.120 0.000 0.000 0.281 40 V C 0.204 176.293 176.094 -0.009 0.000 1.015 40 V CA -0.614 61.682 62.300 -0.008 0.000 0.827 40 V CB 1.565 33.384 31.823 -0.005 0.000 1.018 40 V HN 0.347 nan 8.190 nan 0.000 0.432 41 E N 3.011 123.206 120.200 -0.008 0.000 2.249 41 E HA 0.654 5.004 4.350 0.000 0.000 0.280 41 E C 0.011 176.609 176.600 -0.004 0.000 1.016 41 E CA -0.344 56.051 56.400 -0.008 0.000 0.830 41 E CB 1.972 31.666 29.700 -0.010 0.000 1.081 41 E HN 0.797 nan 8.360 nan 0.000 0.395 42 T N -2.370 112.182 114.554 -0.002 0.000 2.841 42 T HA 0.193 4.543 4.350 0.000 0.000 0.296 42 T C 0.963 175.665 174.700 0.003 0.000 1.166 42 T CA -0.830 61.272 62.100 0.003 0.000 1.007 42 T CB 0.941 69.812 68.868 0.006 0.000 1.253 42 T HN 0.101 nan 8.240 nan 0.000 0.511 43 V N 1.118 121.036 119.914 0.007 0.000 2.380 43 V HA -0.202 3.918 4.120 0.000 0.000 0.251 43 V C 2.870 178.969 176.094 0.009 0.000 1.063 43 V CA 2.704 65.009 62.300 0.009 0.000 1.055 43 V CB -1.546 30.286 31.823 0.014 0.000 0.657 43 V HN 1.093 nan 8.190 nan 0.000 0.455 44 T N 0.637 115.198 114.554 0.012 0.000 2.674 44 T HA -0.192 4.158 4.350 0.000 0.000 0.265 44 T C 2.141 176.841 174.700 0.001 0.000 1.039 44 T CA 2.059 64.166 62.100 0.011 0.000 1.150 44 T CB -0.415 68.463 68.868 0.016 0.000 0.864 44 T HN 0.759 nan 8.240 nan 0.000 0.427 45 S N 1.462 117.160 115.700 -0.004 0.000 2.382 45 S HA -0.027 4.443 4.470 0.000 0.000 0.228 45 S C 2.108 176.696 174.600 -0.020 0.000 1.027 45 S CA 0.801 58.992 58.200 -0.015 0.000 0.991 45 S CB -0.818 62.371 63.200 -0.017 0.000 0.823 45 S HN 0.458 nan 8.310 nan 0.000 0.469 46 I N 1.868 122.430 120.570 -0.013 0.000 2.179 46 I HA -0.148 4.022 4.170 0.000 0.000 0.242 46 I C 2.912 179.021 176.117 -0.013 0.000 1.088 46 I CA 1.492 62.783 61.300 -0.014 0.000 1.357 46 I CB -0.338 37.657 38.000 -0.008 0.000 1.051 46 I HN 0.238 nan 8.210 nan 0.000 0.409 47 E N 0.260 120.458 120.200 -0.004 0.000 2.077 47 E HA -0.269 4.081 4.350 0.000 0.000 0.193 47 E C 2.018 178.616 176.600 -0.004 0.000 0.989 47 E CA 1.141 57.541 56.400 0.001 0.000 0.800 47 E CB -0.348 29.360 29.700 0.012 0.000 0.746 47 E HN 0.405 nan 8.360 nan 0.000 0.452 48 Q N 0.939 120.733 119.800 -0.010 0.000 2.084 48 Q HA -0.068 4.273 4.340 0.000 0.000 0.202 48 Q C 1.959 177.935 176.000 -0.040 0.000 0.978 48 Q CA 2.066 57.858 55.803 -0.019 0.000 0.844 48 Q CB -0.513 28.210 28.738 -0.025 0.000 0.898 48 Q HN 0.200 nan 8.270 nan 0.000 0.426 49 A N 0.360 123.149 122.820 -0.051 0.000 1.933 49 A HA -0.200 4.120 4.320 0.000 0.000 0.218 49 A C 2.010 179.556 177.584 -0.064 0.000 1.175 49 A CA 1.704 53.696 52.037 -0.076 0.000 0.628 49 A CB -0.442 18.517 19.000 -0.067 0.000 0.814 49 A HN 0.410 nan 8.150 nan 0.000 0.444 50 K N -0.557 119.821 120.400 -0.037 0.000 2.057 50 K HA -0.055 4.265 4.320 0.000 0.000 0.206 50 K C 1.890 178.479 176.600 -0.019 0.000 1.050 50 K CA 1.376 57.647 56.287 -0.026 0.000 0.935 50 K CB -0.325 32.168 32.500 -0.013 0.000 0.715 50 K HN 0.298 nan 8.250 nan 0.000 0.439 51 V N 1.861 121.770 119.914 -0.009 0.000 2.295 51 V HA -0.235 3.885 4.120 0.000 0.000 0.246 51 V C 1.987 178.088 176.094 0.012 0.000 1.049 51 V CA 1.761 64.069 62.300 0.013 0.000 1.024 51 V CB -0.394 31.448 31.823 0.032 0.000 0.648 51 V HN 0.335 nan 8.190 nan 0.000 0.447 52 E N -0.203 119.983 120.200 -0.024 0.000 2.085 52 E HA -0.299 4.052 4.350 0.000 0.000 0.194 52 E C 2.205 178.758 176.600 -0.078 0.000 0.994 52 E CA 1.484 57.843 56.400 -0.068 0.000 0.801 52 E CB -0.132 29.390 29.700 -0.298 0.000 0.743 52 E HN 0.603 nan 8.360 nan 0.000 0.453 53 E N 1.652 121.800 120.200 -0.086 0.000 2.038 53 E HA -0.256 4.094 4.350 0.000 0.000 0.195 53 E C 1.897 178.486 176.600 -0.018 0.000 1.000 53 E CA 1.720 58.085 56.400 -0.058 0.000 0.803 53 E CB -0.074 29.596 29.700 -0.050 0.000 0.750 53 E HN -0.065 nan 8.360 nan 0.000 0.448 54 K N 0.234 120.626 120.400 -0.014 0.000 2.026 54 K HA -0.067 4.254 4.320 0.000 0.000 0.208 54 K C 1.990 178.572 176.600 -0.032 0.000 1.048 54 K CA 1.483 57.763 56.287 -0.011 0.000 0.929 54 K CB -0.571 31.925 32.500 -0.006 0.000 0.713 54 K HN 0.209 nan 8.250 nan 0.000 0.439 55 I N 1.208 121.751 120.570 -0.045 0.000 2.264 55 I HA -0.224 3.946 4.170 0.000 0.000 0.248 55 I C 2.293 178.219 176.117 -0.318 0.000 1.111 55 I CA 1.342 62.513 61.300 -0.215 0.000 1.382 55 I CB -1.246 36.655 38.000 -0.165 0.000 1.060 55 I HN 0.374 nan 8.210 nan 0.000 0.418 56 Q N 1.517 121.335 119.800 0.031 0.000 2.061 56 Q HA -0.225 4.116 4.340 0.000 0.000 0.204 56 Q C 2.051 178.116 176.000 0.109 0.000 0.984 56 Q CA 1.905 57.822 55.803 0.190 0.000 0.846 56 Q CB -0.217 28.663 28.738 0.236 0.000 0.902 56 Q HN 0.525 nan 8.270 nan 0.000 0.421 57 E N -0.972 119.259 120.200 0.051 0.000 2.085 57 E HA -0.170 4.180 4.350 0.000 0.000 0.194 57 E C 1.990 178.631 176.600 0.069 0.000 0.994 57 E CA 1.549 57.979 56.400 0.050 0.000 0.801 57 E CB -0.081 29.633 29.700 0.024 0.000 0.743 57 E HN 0.220 nan 8.360 nan 0.000 0.453 58 V N 0.978 120.917 119.914 0.042 0.000 2.261 58 V HA -0.257 3.863 4.120 0.000 0.000 0.246 58 V C 2.047 178.338 176.094 0.329 0.000 1.047 58 V CA 1.761 64.139 62.300 0.131 0.000 1.015 58 V CB -0.691 31.159 31.823 0.044 0.000 0.642 58 V HN 0.286 nan 8.190 nan 0.000 0.446 59 F N 0.457 120.478 119.950 0.120 0.000 2.091 59 F HA -0.249 4.279 4.527 0.000 0.000 0.299 59 F C 2.814 178.662 175.800 0.080 0.000 1.103 59 F CA 1.399 59.434 58.000 0.059 0.000 1.228 59 F CB -0.381 38.606 39.000 -0.022 0.000 0.984 59 F HN 0.123 nan 8.300 nan 0.000 0.477 60 S N -0.052 115.801 115.700 0.255 0.000 2.383 60 S HA -0.212 4.258 4.470 0.000 0.000 0.229 60 S C 2.024 176.610 174.600 -0.023 0.000 1.030 60 S CA 1.519 59.775 58.200 0.093 0.000 1.002 60 S CB -0.515 62.732 63.200 0.078 0.000 0.829 60 S HN 0.477 nan 8.310 nan 0.000 0.467 61 S N -0.079 115.629 115.700 0.014 0.000 2.547 61 S HA -0.035 4.435 4.470 0.000 0.000 0.235 61 S C 1.080 175.447 174.600 -0.388 0.000 0.980 61 S CA 0.607 58.715 58.200 -0.152 0.000 0.941 61 S CB -0.515 62.607 63.200 -0.130 0.000 0.763 61 S HN 0.592 nan 8.310 nan 0.000 0.532 62 Y N 1.131 121.289 120.300 -0.236 0.000 2.458 62 Y HA 0.475 5.025 4.550 0.000 0.000 0.256 62 Y C 0.784 176.367 175.900 -0.527 0.000 1.159 62 Y CA -0.458 57.484 58.100 -0.263 0.000 1.261 62 Y CB 0.340 38.758 38.460 -0.070 0.000 1.119 62 Y HN 0.188 nan 8.280 nan 0.000 0.524 63 K N 0.390 120.429 120.400 -0.601 0.000 2.244 63 K HA 0.448 4.768 4.320 0.000 0.000 0.260 63 K C -1.667 174.432 176.600 -0.835 0.000 0.951 63 K CA -0.537 55.446 56.287 -0.507 0.000 0.826 63 K CB 0.644 33.029 32.500 -0.191 0.000 1.108 63 K HN -0.021 nan 8.250 nan 0.000 0.433 64 F N 4.885 124.872 119.950 0.063 0.000 2.622 64 F HA 0.282 4.809 4.527 0.000 0.000 0.338 64 F C 0.449 176.292 175.800 0.071 0.000 1.334 64 F CA -0.860 57.172 58.000 0.053 0.000 1.179 64 F CB 0.282 39.305 39.000 0.039 0.000 1.471 64 F HN 0.718 nan 8.300 nan 0.000 0.576 65 N N 0.273 119.063 118.700 0.151 0.000 1.293 65 N HA -0.370 4.370 4.740 0.000 0.000 0.140 65 N C 1.086 176.715 175.510 0.198 0.000 0.753 65 N CA 1.803 54.944 53.050 0.152 0.000 0.979 65 N CB -0.826 37.756 38.487 0.158 0.000 1.228 65 N HN 0.589 nan 8.380 nan 0.000 0.509 66 H N 1.008 120.142 119.070 0.106 0.000 2.556 66 H HA 0.302 4.858 4.556 0.000 0.000 0.268 66 H C 0.119 175.542 175.328 0.159 0.000 0.996 66 H CA 0.354 56.465 56.048 0.104 0.000 1.157 66 H CB -0.178 29.638 29.762 0.091 0.000 1.355 66 H HN 0.279 nan 8.280 nan 0.000 0.597 67 L N 1.369 122.699 121.223 0.178 0.000 2.255 67 L HA 0.345 4.685 4.340 0.000 0.000 0.289 67 L C -1.052 175.982 176.870 0.274 0.000 1.046 67 L CA -0.464 54.515 54.840 0.232 0.000 0.816 67 L CB 0.907 43.133 42.059 0.279 0.000 1.197 67 L HN -0.111 nan 8.230 nan 0.000 0.427 68 V N 7.102 127.125 119.914 0.181 0.000 2.327 68 V HA 0.389 4.509 4.120 0.000 0.000 0.272 68 V C -2.201 174.009 176.094 0.193 0.000 1.019 68 V CA -1.446 60.952 62.300 0.164 0.000 0.814 68 V CB 0.950 32.793 31.823 0.033 0.000 1.040 68 V HN 0.674 nan 8.190 nan 0.000 0.440 69 P HA 0.165 nan 4.420 nan 0.000 0.266 69 P C 0.171 177.581 177.300 0.183 0.000 1.195 69 P CA -0.080 63.169 63.100 0.248 0.000 0.768 69 P CB 0.538 32.400 31.700 0.270 0.000 0.838 70 R N 2.044 122.627 120.500 0.139 0.000 2.585 70 R HA 0.108 4.448 4.340 0.000 0.000 0.275 70 R C 0.270 176.632 176.300 0.104 0.000 1.018 70 R CA -0.248 55.906 56.100 0.091 0.000 1.072 70 R CB -0.155 30.186 30.300 0.069 0.000 0.953 70 R HN 0.478 nan 8.270 nan 0.000 0.419 71 L N 2.799 124.063 121.223 0.068 0.000 2.461 71 L HA 0.165 4.505 4.340 0.000 0.000 0.272 71 L C -0.099 176.811 176.870 0.065 0.000 1.197 71 L CA -0.099 54.780 54.840 0.065 0.000 0.836 71 L CB 0.735 42.785 42.059 -0.016 0.000 1.105 71 L HN 0.315 nan 8.230 nan 0.000 0.477 72 V N 3.717 123.682 119.914 0.085 0.000 2.531 72 V HA 0.237 4.357 4.120 0.000 0.000 0.301 72 V C -0.293 175.840 176.094 0.065 0.000 1.034 72 V CA -0.619 61.721 62.300 0.067 0.000 0.865 72 V CB 2.015 33.878 31.823 0.067 0.000 0.995 72 V HN 0.445 nan 8.190 nan 0.000 0.424 73 L N 5.341 126.598 121.223 0.058 0.000 2.325 73 L HA 0.386 4.726 4.340 0.000 0.000 0.284 73 L C 0.863 177.753 176.870 0.034 0.000 1.089 73 L CA 0.342 55.235 54.840 0.088 0.000 0.836 73 L CB 0.911 43.028 42.059 0.097 0.000 1.184 73 L HN 0.619 nan 8.230 nan 0.000 0.444 74 Q N 5.207 124.979 119.800 -0.047 0.000 2.871 74 Q HA -0.030 4.310 4.340 0.000 0.000 0.218 74 Q C 1.135 176.886 176.000 -0.415 0.000 1.204 74 Q CA 0.276 55.924 55.803 -0.257 0.000 0.922 74 Q CB -0.546 27.979 28.738 -0.356 0.000 1.751 74 Q HN 0.721 nan 8.270 nan 0.000 0.476 75 R N 0.532 120.959 120.500 -0.122 0.000 2.136 75 R HA -0.218 4.122 4.340 0.000 0.000 0.242 75 R C 1.673 177.950 176.300 -0.039 0.000 1.131 75 R CA 1.392 57.477 56.100 -0.025 0.000 0.937 75 R CB -0.039 30.253 30.300 -0.013 0.000 0.863 75 R HN 0.321 nan 8.270 nan 0.000 0.435 76 E N 1.001 121.164 120.200 -0.062 0.000 2.058 76 E HA -0.185 4.165 4.350 0.000 0.000 0.194 76 E C 1.900 178.505 176.600 0.008 0.000 0.997 76 E CA 1.411 57.788 56.400 -0.039 0.000 0.801 76 E CB -0.112 29.610 29.700 0.036 0.000 0.746 76 E HN 0.373 nan 8.360 nan 0.000 0.450 77 K N -0.241 120.148 120.400 -0.019 0.000 2.097 77 K HA -0.137 4.183 4.320 0.000 0.000 0.206 77 K C 2.128 178.780 176.600 0.086 0.000 1.049 77 K CA 1.133 57.435 56.287 0.025 0.000 0.933 77 K CB -0.162 32.277 32.500 -0.101 0.000 0.717 77 K HN 0.217 nan 8.250 nan 0.000 0.442 78 H N -0.328 118.818 119.070 0.127 0.000 2.333 78 H HA -0.093 4.463 4.556 0.000 0.000 0.302 78 H C 1.933 177.387 175.328 0.210 0.000 1.075 78 H CA 1.063 57.213 56.048 0.170 0.000 1.348 78 H CB -0.670 29.166 29.762 0.123 0.000 1.393 78 H HN 0.149 nan 8.280 nan 0.000 0.509 79 F N 2.095 122.093 119.950 0.081 0.000 2.120 79 F HA -0.270 4.258 4.527 0.000 0.000 0.300 79 F C 2.466 178.235 175.800 -0.050 0.000 1.095 79 F CA 1.629 59.599 58.000 -0.049 0.000 1.249 79 F CB -0.304 38.570 39.000 -0.210 0.000 0.995 79 F HN 0.157 nan 8.300 nan 0.000 0.480 80 H N -1.632 117.449 119.070 0.018 0.000 2.423 80 H HA -0.164 4.392 4.556 0.000 0.000 0.297 80 H C 2.019 177.340 175.328 -0.013 0.000 1.075 80 H CA 1.767 57.754 56.048 -0.101 0.000 1.342 80 H CB -1.105 28.691 29.762 0.057 0.000 1.395 80 H HN 0.475 nan 8.280 nan 0.000 0.530 81 Y N 1.511 121.867 120.300 0.093 0.000 2.200 81 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 81 Y C 2.358 178.374 175.900 0.194 0.000 1.137 81 Y CA 1.021 59.197 58.100 0.127 0.000 1.163 81 Y CB -0.615 37.919 38.460 0.123 0.000 0.988 81 Y HN 0.003 nan 8.280 nan 0.000 0.518 82 L N 0.398 121.650 121.223 0.048 0.000 2.027 82 L HA -0.207 4.133 4.340 0.000 0.000 0.206 82 L C 2.655 179.399 176.870 -0.209 0.000 1.074 82 L CA 1.955 56.771 54.840 -0.040 0.000 0.745 82 L CB -0.705 41.370 42.059 0.025 0.000 0.898 82 L HN 0.115 nan 8.230 nan 0.000 0.433 83 K N 0.476 120.686 120.400 -0.317 0.000 2.074 83 K HA -0.282 4.038 4.320 0.000 0.000 0.209 83 K C 2.374 178.839 176.600 -0.225 0.000 1.048 83 K CA 1.756 57.832 56.287 -0.352 0.000 0.926 83 K CB -0.023 32.115 32.500 -0.604 0.000 0.713 83 K HN -0.013 nan 8.250 nan 0.000 0.444 84 R N 0.332 120.738 120.500 -0.156 0.000 2.081 84 R HA -0.057 4.283 4.340 0.000 0.000 0.235 84 R C 2.192 178.406 176.300 -0.144 0.000 1.131 84 R CA 2.101 58.144 56.100 -0.096 0.000 0.960 84 R CB -1.129 29.168 30.300 -0.004 0.000 0.856 84 R HN 0.368 nan 8.270 nan 0.000 0.436 85 G N 0.107 108.786 108.800 -0.202 0.000 2.484 85 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 85 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 85 G C 1.167 175.747 174.900 -0.534 0.000 1.130 85 G CA 0.563 45.423 45.100 -0.400 0.000 0.784 85 G HN 0.355 nan 8.290 nan 0.000 0.543 86 L N -0.440 120.528 121.223 -0.424 0.000 2.465 86 L HA 0.323 4.663 4.340 0.000 0.000 0.224 86 L C 2.341 179.039 176.870 -0.285 0.000 1.145 86 L CA 1.175 55.800 54.840 -0.358 0.000 0.834 86 L CB -0.072 41.824 42.059 -0.273 0.000 0.944 86 L HN 0.116 nan 8.230 nan 0.000 0.451 87 R N -1.300 119.053 120.500 -0.245 0.000 2.167 87 R HA 0.299 4.639 4.340 0.000 0.000 0.195 87 R C 0.357 176.542 176.300 -0.191 0.000 1.027 87 R CA 0.432 56.413 56.100 -0.197 0.000 1.114 87 R CB 0.284 30.499 30.300 -0.142 0.000 1.075 87 R HN 0.457 nan 8.270 nan 0.000 0.538 88 Q N -0.643 119.053 119.800 -0.174 0.000 2.511 88 Q HA 0.602 4.942 4.340 0.000 0.000 0.289 88 Q C -1.778 174.145 176.000 -0.128 0.000 1.021 88 Q CA -0.804 54.919 55.803 -0.134 0.000 0.785 88 Q CB 1.817 30.507 28.738 -0.080 0.000 1.472 88 Q HN 0.078 nan 8.270 nan 0.000 0.411 89 L N 0.487 121.662 121.223 -0.081 0.000 2.469 89 L HA 0.576 4.916 4.340 0.000 0.000 0.256 89 L C -0.370 176.555 176.870 0.092 0.000 1.006 89 L CA -1.034 53.788 54.840 -0.029 0.000 0.832 89 L CB 2.438 44.396 42.059 -0.168 0.000 1.421 89 L HN 0.807 nan 8.230 nan 0.000 0.410 90 T N -3.537 111.139 114.554 0.203 0.000 2.788 90 T HA 0.089 4.439 4.350 0.000 0.000 0.287 90 T C 0.637 175.459 174.700 0.203 0.000 1.007 90 T CA -0.424 61.785 62.100 0.182 0.000 1.005 90 T CB 0.690 69.668 68.868 0.184 0.000 1.012 90 T HN 0.754 nan 8.240 nan 0.000 0.530 91 D N -0.154 120.325 120.400 0.131 0.000 2.392 91 D HA -0.026 4.614 4.640 0.000 0.000 0.228 91 D C 1.760 178.122 176.300 0.104 0.000 1.003 91 D CA 0.638 54.706 54.000 0.112 0.000 0.917 91 D CB -0.601 40.242 40.800 0.072 0.000 0.890 91 D HN 0.631 nan 8.370 nan 0.000 0.532 92 A N -0.405 122.481 122.820 0.109 0.000 2.119 92 A HA -0.095 4.225 4.320 0.000 0.000 0.217 92 A C 1.284 178.827 177.584 -0.069 0.000 1.153 92 A CA 0.380 52.426 52.037 0.016 0.000 0.692 92 A CB -0.859 18.141 19.000 -0.001 0.000 0.799 92 A HN 0.304 nan 8.150 nan 0.000 0.458 93 Y N 0.231 120.591 120.300 0.099 0.000 2.495 93 Y HA 0.114 4.664 4.550 0.000 0.000 0.293 93 Y C 1.823 177.784 175.900 0.101 0.000 1.186 93 Y CA 0.152 58.326 58.100 0.124 0.000 1.266 93 Y CB 0.018 38.565 38.460 0.145 0.000 1.101 93 Y HN 0.459 nan 8.280 nan 0.000 0.517 94 E N -0.654 119.634 120.200 0.147 0.000 2.204 94 E HA -0.202 4.148 4.350 0.000 0.000 0.194 94 E C 2.101 178.762 176.600 0.102 0.000 0.989 94 E CA 1.310 57.780 56.400 0.115 0.000 0.824 94 E CB -0.150 29.596 29.700 0.076 0.000 0.756 94 E HN 0.651 nan 8.360 nan 0.000 0.477 95 C N -0.322 119.024 119.300 0.076 0.000 2.437 95 C HA 0.053 4.513 4.460 0.000 0.000 0.283 95 C C 1.784 176.842 174.990 0.113 0.000 1.424 95 C CA -0.088 58.970 59.018 0.067 0.000 1.782 95 C CB -1.016 26.738 27.740 0.025 0.000 1.833 95 C HN 0.209 nan 8.230 nan 0.000 0.532 96 L N 1.050 122.384 121.223 0.184 0.000 2.928 96 L HA 0.213 4.553 4.340 0.000 0.000 0.246 96 L C 1.595 178.592 176.870 0.212 0.000 1.239 96 L CA 0.176 55.166 54.840 0.250 0.000 1.035 96 L CB -0.411 41.907 42.059 0.430 0.000 1.360 96 L HN 0.190 nan 8.230 nan 0.000 0.529 97 D N 1.383 121.876 120.400 0.155 0.000 2.264 97 D HA -0.125 4.515 4.640 0.000 0.000 0.208 97 D C 1.725 178.088 176.300 0.106 0.000 0.966 97 D CA 1.040 55.114 54.000 0.124 0.000 0.864 97 D CB 0.495 41.350 40.800 0.092 0.000 0.933 97 D HN 0.291 nan 8.370 nan 0.000 0.499 98 A N -0.865 122.012 122.820 0.095 0.000 2.500 98 A HA 0.354 4.674 4.320 0.000 0.000 0.267 98 A C 0.857 178.498 177.584 0.094 0.000 1.290 98 A CA -0.190 51.885 52.037 0.063 0.000 0.928 98 A CB 0.386 19.400 19.000 0.024 0.000 1.066 98 A HN 0.072 nan 8.150 nan 0.000 0.516 99 S N -0.846 114.948 115.700 0.157 0.000 2.952 99 S HA 0.165 4.635 4.470 0.000 0.000 0.251 99 S C 1.125 175.844 174.600 0.199 0.000 1.021 99 S CA -0.519 57.826 58.200 0.242 0.000 1.067 99 S CB 0.099 63.456 63.200 0.261 0.000 1.002 99 S HN 0.573 nan 8.310 nan 0.000 0.574 100 R N 2.025 122.628 120.500 0.170 0.000 2.105 100 R HA -0.060 4.280 4.340 0.000 0.000 0.239 100 R C -1.110 175.271 176.300 0.135 0.000 1.135 100 R CA 1.468 57.678 56.100 0.184 0.000 0.967 100 R CB -1.442 29.054 30.300 0.327 0.000 0.861 100 R HN 0.301 nan 8.270 nan 0.000 0.442 101 P HA -0.140 nan 4.420 nan 0.000 0.223 101 P C 0.296 177.431 177.300 -0.275 0.000 1.151 101 P CA 0.970 63.988 63.100 -0.136 0.000 0.787 101 P CB -0.038 31.482 31.700 -0.300 0.000 0.788 102 W N -0.751 120.358 121.300 -0.319 0.000 2.418 102 W HA -0.029 4.631 4.660 0.000 0.000 0.292 102 W C 2.058 178.036 176.519 -0.902 0.000 1.213 102 W CA 0.419 57.314 57.345 -0.751 0.000 1.283 102 W CB -0.800 28.011 29.460 -1.082 0.000 1.119 102 W HN -0.139 nan 8.180 nan 0.000 0.542 103 L N -0.976 120.105 121.223 -0.236 0.000 2.046 103 L HA -0.280 4.060 4.340 0.000 0.000 0.208 103 L C 2.351 179.159 176.870 -0.103 0.000 1.077 103 L CA 1.087 55.906 54.840 -0.035 0.000 0.747 103 L CB -1.011 41.015 42.059 -0.055 0.000 0.896 103 L HN 0.069 nan 8.230 nan 0.000 0.432 104 C N -1.314 117.919 119.300 -0.112 0.000 2.432 104 C HA -0.230 4.230 4.460 0.000 0.000 0.277 104 C C 2.748 177.693 174.990 -0.075 0.000 1.249 104 C CA 0.674 59.631 59.018 -0.103 0.000 1.725 104 C CB -0.815 26.893 27.740 -0.053 0.000 2.028 104 C HN 0.560 nan 8.230 nan 0.000 0.477 105 Y N 0.529 120.711 120.300 -0.197 0.000 2.163 105 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 105 Y C 2.338 178.277 175.900 0.065 0.000 1.136 105 Y CA 1.476 59.486 58.100 -0.149 0.000 1.147 105 Y CB -0.605 37.675 38.460 -0.299 0.000 0.987 105 Y HN 0.354 nan 8.280 nan 0.000 0.509 106 W N 0.744 121.989 121.300 -0.090 0.000 2.317 106 W HA -0.255 4.405 4.660 0.000 0.000 0.318 106 W C 2.459 178.859 176.519 -0.199 0.000 1.227 106 W CA 1.639 58.882 57.345 -0.169 0.000 1.269 106 W CB -1.355 28.197 29.460 0.152 0.000 1.155 106 W HN 0.198 nan 8.180 nan 0.000 0.484 107 I N -0.249 120.360 120.570 0.066 0.000 2.202 107 I HA -0.319 3.851 4.170 0.000 0.000 0.242 107 I C 2.493 178.557 176.117 -0.089 0.000 1.091 107 I CA 1.192 62.452 61.300 -0.066 0.000 1.368 107 I CB -0.890 36.956 38.000 -0.256 0.000 1.058 107 I HN -0.157 nan 8.210 nan 0.000 0.410 108 L N -0.191 120.966 121.223 -0.110 0.000 2.046 108 L HA -0.257 4.083 4.340 0.000 0.000 0.208 108 L C 2.755 179.572 176.870 -0.088 0.000 1.077 108 L CA 1.549 56.334 54.840 -0.090 0.000 0.747 108 L CB -0.920 41.093 42.059 -0.077 0.000 0.896 108 L HN 0.349 nan 8.230 nan 0.000 0.432 109 H N -0.247 118.650 119.070 -0.289 0.000 2.389 109 H HA -0.099 4.457 4.556 0.000 0.000 0.299 109 H C 2.381 177.585 175.328 -0.206 0.000 1.081 109 H CA 1.634 57.497 56.048 -0.309 0.000 1.345 109 H CB 0.150 29.534 29.762 -0.631 0.000 1.393 109 H HN 0.116 nan 8.280 nan 0.000 0.520 110 S N -0.063 115.500 115.700 -0.229 0.000 2.355 110 S HA -0.093 4.378 4.470 0.000 0.000 0.222 110 S C 2.293 176.821 174.600 -0.119 0.000 1.031 110 S CA 1.220 59.303 58.200 -0.195 0.000 0.993 110 S CB -0.275 62.888 63.200 -0.061 0.000 0.859 110 S HN 0.363 nan 8.310 nan 0.000 0.453 111 L N 1.420 122.610 121.223 -0.056 0.000 2.083 111 L HA -0.146 4.194 4.340 0.000 0.000 0.209 111 L C 2.731 179.579 176.870 -0.036 0.000 1.083 111 L CA 1.488 56.336 54.840 0.014 0.000 0.752 111 L CB -0.575 41.508 42.059 0.041 0.000 0.899 111 L HN 0.428 nan 8.230 nan 0.000 0.433 112 E N 0.883 121.028 120.200 -0.092 0.000 2.077 112 E HA -0.237 4.113 4.350 0.000 0.000 0.193 112 E C 2.320 178.843 176.600 -0.130 0.000 0.989 112 E CA 1.228 57.570 56.400 -0.096 0.000 0.800 112 E CB -0.079 29.571 29.700 -0.083 0.000 0.746 112 E HN 0.493 nan 8.360 nan 0.000 0.452 113 L N 0.495 121.578 121.223 -0.233 0.000 2.141 113 L HA -0.129 4.211 4.340 0.000 0.000 0.209 113 L C 2.389 179.213 176.870 -0.077 0.000 1.094 113 L CA 0.657 55.385 54.840 -0.188 0.000 0.763 113 L CB -0.147 41.741 42.059 -0.284 0.000 0.908 113 L HN 0.241 nan 8.230 nan 0.000 0.437 114 L N -0.778 120.411 121.223 -0.057 0.000 2.599 114 L HA -0.039 4.302 4.340 0.000 0.000 0.230 114 L C 0.533 177.384 176.870 -0.032 0.000 1.141 114 L CA 0.086 54.918 54.840 -0.013 0.000 0.877 114 L CB -0.331 41.748 42.059 0.033 0.000 1.009 114 L HN 0.255 nan 8.230 nan 0.000 0.447 115 D N 0.554 120.930 120.400 -0.040 0.000 2.945 115 D HA -0.176 4.464 4.640 0.000 0.000 0.225 115 D C 0.043 176.306 176.300 -0.062 0.000 1.158 115 D CA 0.639 54.612 54.000 -0.045 0.000 0.805 115 D CB -0.315 40.460 40.800 -0.041 0.000 1.098 115 D HN 0.263 nan 8.370 nan 0.000 0.426 116 E N 0.847 121.019 120.200 -0.047 0.000 2.200 116 E HA 0.334 4.685 4.350 0.000 0.000 0.283 116 E C -1.896 174.709 176.600 0.009 0.000 1.015 116 E CA -1.467 54.897 56.400 -0.060 0.000 0.819 116 E CB 1.038 30.763 29.700 0.042 0.000 1.081 116 E HN 0.318 nan 8.360 nan 0.000 0.397 117 P HA 0.238 nan 4.420 nan 0.000 0.274 117 P C -0.284 177.039 177.300 0.038 0.000 1.237 117 P CA -0.447 62.657 63.100 0.008 0.000 0.793 117 P CB 0.959 32.653 31.700 -0.010 0.000 0.977 118 I N 1.871 122.446 120.570 0.009 0.000 2.312 118 I HA 0.280 4.451 4.170 0.000 0.000 0.290 118 I C -2.112 174.000 176.117 -0.007 0.000 1.008 118 I CA -2.896 58.404 61.300 0.000 0.000 1.226 118 I CB -0.106 37.878 38.000 -0.028 0.000 1.371 118 I HN 0.150 nan 8.210 nan 0.000 0.468 119 P HA 0.145 nan 4.420 nan 0.000 0.264 119 P C 0.703 177.989 177.300 -0.022 0.000 1.193 119 P CA -0.117 62.981 63.100 -0.005 0.000 0.763 119 P CB 0.603 32.304 31.700 0.003 0.000 0.810 120 Q N 1.604 121.388 119.800 -0.026 0.000 2.308 120 Q HA -0.171 4.169 4.340 0.000 0.000 0.209 120 Q C 1.610 177.589 176.000 -0.034 0.000 0.985 120 Q CA 1.185 56.967 55.803 -0.035 0.000 0.881 120 Q CB -0.297 28.420 28.738 -0.034 0.000 0.917 120 Q HN 0.565 nan 8.270 nan 0.000 0.443 121 I N -0.478 120.075 120.570 -0.028 0.000 2.286 121 I HA -0.229 3.941 4.170 0.000 0.000 0.245 121 I C 2.023 178.120 176.117 -0.034 0.000 1.104 121 I CA 0.792 62.076 61.300 -0.028 0.000 1.397 121 I CB -0.060 37.926 38.000 -0.023 0.000 1.072 121 I HN 0.055 nan 8.210 nan 0.000 0.417 122 V N 0.955 120.846 119.914 -0.039 0.000 2.358 122 V HA -0.237 3.883 4.120 0.000 0.000 0.246 122 V C 2.697 178.760 176.094 -0.052 0.000 1.047 122 V CA 1.760 64.029 62.300 -0.051 0.000 1.035 122 V CB -1.044 30.745 31.823 -0.055 0.000 0.658 122 V HN 0.458 nan 8.190 nan 0.000 0.452 123 A N 1.257 124.047 122.820 -0.051 0.000 1.865 123 A HA -0.280 4.040 4.320 0.000 0.000 0.217 123 A C 2.538 180.090 177.584 -0.054 0.000 1.191 123 A CA 2.993 54.995 52.037 -0.059 0.000 0.623 123 A CB -1.204 17.755 19.000 -0.067 0.000 0.826 123 A HN 0.640 nan 8.150 nan 0.000 0.444 124 T N -2.014 112.513 114.554 -0.046 0.000 2.746 124 T HA -0.166 4.184 4.350 0.000 0.000 0.267 124 T C 1.421 176.111 174.700 -0.017 0.000 1.039 124 T CA 1.546 63.625 62.100 -0.035 0.000 1.142 124 T CB -0.601 68.248 68.868 -0.031 0.000 0.866 124 T HN 0.377 nan 8.240 nan 0.000 0.444 125 D N 1.174 121.563 120.400 -0.019 0.000 2.123 125 D HA -0.058 4.582 4.640 0.000 0.000 0.196 125 D C 2.349 178.663 176.300 0.023 0.000 0.992 125 D CA 0.830 54.826 54.000 -0.006 0.000 0.833 125 D CB -0.651 40.130 40.800 -0.032 0.000 0.954 125 D HN 0.296 nan 8.370 nan 0.000 0.455 126 V N 0.562 120.476 119.914 0.001 0.000 2.295 126 V HA -0.279 3.841 4.120 0.000 0.000 0.246 126 V C 2.729 178.862 176.094 0.065 0.000 1.049 126 V CA 1.299 63.619 62.300 0.034 0.000 1.024 126 V CB -0.468 31.340 31.823 -0.024 0.000 0.648 126 V HN 0.302 nan 8.190 nan 0.000 0.447 127 C N -0.613 118.693 119.300 0.009 0.000 2.393 127 C HA -0.203 4.257 4.460 0.000 0.000 0.276 127 C C 2.904 177.913 174.990 0.031 0.000 1.215 127 C CA 0.964 59.981 59.018 -0.002 0.000 1.743 127 C CB -1.077 26.647 27.740 -0.027 0.000 2.044 127 C HN 0.570 nan 8.230 nan 0.000 0.464 128 Q N -0.383 119.444 119.800 0.045 0.000 2.096 128 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 128 Q C 1.957 178.010 176.000 0.088 0.000 0.982 128 Q CA 1.557 57.393 55.803 0.054 0.000 0.850 128 Q CB -0.850 27.917 28.738 0.049 0.000 0.901 128 Q HN 0.791 nan 8.270 nan 0.000 0.422 129 F N 1.312 121.247 119.950 -0.025 0.000 2.102 129 F HA -0.166 4.361 4.527 0.000 0.000 0.298 129 F C 1.990 177.790 175.800 -0.001 0.000 1.105 129 F CA 1.164 59.150 58.000 -0.023 0.000 1.239 129 F CB -0.395 38.577 39.000 -0.048 0.000 0.991 129 F HN -0.021 nan 8.300 nan 0.000 0.474 130 L N 0.053 121.178 121.223 -0.163 0.000 2.191 130 L HA -0.195 4.145 4.340 0.000 0.000 0.212 130 L C 2.405 179.281 176.870 0.010 0.000 1.103 130 L CA 1.732 56.443 54.840 -0.215 0.000 0.769 130 L CB -0.868 41.083 42.059 -0.179 0.000 0.908 130 L HN 0.280 nan 8.230 nan 0.000 0.438 131 E N 0.918 121.123 120.200 0.008 0.000 2.072 131 E HA -0.194 4.156 4.350 0.000 0.000 0.191 131 E C 2.297 178.861 176.600 -0.060 0.000 0.985 131 E CA 0.905 57.319 56.400 0.024 0.000 0.801 131 E CB -0.022 29.686 29.700 0.013 0.000 0.750 131 E HN 0.453 nan 8.360 nan 0.000 0.452 132 L N 0.059 121.213 121.223 -0.115 0.000 2.275 132 L HA -0.145 4.195 4.340 0.000 0.000 0.215 132 L C 2.163 178.916 176.870 -0.195 0.000 1.119 132 L CA 0.429 55.186 54.840 -0.137 0.000 0.790 132 L CB -0.128 41.867 42.059 -0.108 0.000 0.919 132 L HN 0.405 nan 8.230 nan 0.000 0.443 133 C N -1.124 118.018 119.300 -0.263 0.000 2.563 133 C HA -0.011 4.449 4.460 0.000 0.000 0.268 133 C C 1.515 176.447 174.990 -0.098 0.000 1.365 133 C CA -0.443 58.456 59.018 -0.199 0.000 1.754 133 C CB -0.655 26.924 27.740 -0.268 0.000 1.932 133 C HN 0.402 nan 8.230 nan 0.000 0.536 134 Q N 1.771 121.474 119.800 -0.161 0.000 2.297 134 Q HA 0.175 4.515 4.340 0.000 0.000 0.267 134 Q C 0.311 176.091 176.000 -0.367 0.000 1.006 134 Q CA 0.122 55.600 55.803 -0.542 0.000 0.896 134 Q CB 0.627 28.920 28.738 -0.743 0.000 1.186 134 Q HN 0.478 nan 8.270 nan 0.000 0.392 135 S N 4.480 119.949 115.700 -0.384 0.000 2.592 135 S HA 0.256 4.726 4.470 0.000 0.000 0.271 135 S C -1.522 172.940 174.600 -0.230 0.000 1.326 135 S CA -1.308 56.746 58.200 -0.244 0.000 1.024 135 S CB 0.722 63.788 63.200 -0.223 0.000 0.921 135 S HN 0.675 nan 8.310 nan 0.000 0.527 136 P HA -0.070 nan 4.420 nan 0.000 0.226 136 P C 0.709 177.945 177.300 -0.106 0.000 1.153 136 P CA 0.852 63.885 63.100 -0.112 0.000 0.777 136 P CB -0.104 31.556 31.700 -0.067 0.000 0.794 137 E N 0.063 120.196 120.200 -0.112 0.000 2.489 137 E HA 0.286 4.637 4.350 0.000 0.000 0.193 137 E C 0.602 177.138 176.600 -0.107 0.000 1.057 137 E CA 0.184 56.537 56.400 -0.077 0.000 0.866 137 E CB -0.249 29.431 29.700 -0.034 0.000 0.916 137 E HN 0.102 nan 8.360 nan 0.000 0.500 138 G N -0.382 108.278 108.800 -0.235 0.000 2.617 138 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 138 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 138 G C 0.251 174.755 174.900 -0.661 0.000 1.214 138 G CA -0.542 44.378 45.100 -0.301 0.000 0.796 138 G HN 0.976 nan 8.290 nan 0.000 0.654 139 G N -0.994 107.437 108.800 -0.615 0.000 2.795 139 G HA2 0.347 4.307 3.960 0.000 0.000 0.664 139 G HA3 0.347 4.307 3.960 0.000 0.000 0.664 139 G C -0.528 173.983 174.900 -0.648 0.000 1.381 139 G CA 0.093 44.802 45.100 -0.652 0.000 0.853 139 G HN 1.746 nan 8.290 nan 0.000 0.545 140 F N 0.634 120.438 119.950 -0.242 0.000 2.520 140 F HA 0.662 5.189 4.527 0.000 0.000 0.322 140 F C 1.121 176.846 175.800 -0.124 0.000 1.103 140 F CA 0.262 58.152 58.000 -0.184 0.000 0.926 140 F CB 2.180 41.071 39.000 -0.182 0.000 1.154 140 F HN 0.801 nan 8.300 nan 0.000 0.453 141 G N 0.387 109.214 108.800 0.044 0.000 2.547 141 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 141 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 141 G C 0.886 175.800 174.900 0.024 0.000 1.211 141 G CA -0.396 44.726 45.100 0.038 0.000 0.950 141 G HN 0.904 nan 8.290 nan 0.000 0.504 142 G N -1.665 107.146 108.800 0.018 0.000 2.848 142 G HA2 0.457 4.417 3.960 0.000 0.000 0.208 142 G HA3 0.457 4.417 3.960 0.000 0.000 0.208 142 G C 0.656 175.584 174.900 0.046 0.000 1.152 142 G CA 0.877 45.994 45.100 0.028 0.000 0.789 142 G HN 1.256 nan 8.290 nan 0.000 0.531 143 G N -1.302 107.501 108.800 0.006 0.000 2.368 143 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 143 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 143 G C -3.440 171.433 174.900 -0.045 0.000 1.467 143 G CA -1.001 44.115 45.100 0.027 0.000 0.804 143 G HN -0.111 nan 8.290 nan 0.000 0.535 144 P HA 0.294 nan 4.420 nan 0.000 0.260 144 P C 1.073 178.347 177.300 -0.043 0.000 1.185 144 P CA 2.126 65.190 63.100 -0.060 0.000 0.763 144 P CB 0.820 32.517 31.700 -0.005 0.000 0.776 145 G N 2.009 110.773 108.800 -0.060 0.000 2.199 145 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 145 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 145 G C 0.125 174.962 174.900 -0.104 0.000 0.982 145 G CA -0.347 44.715 45.100 -0.063 0.000 0.632 145 G HN 0.550 nan 8.290 nan 0.000 0.529 146 Q N -0.447 119.295 119.800 -0.096 0.000 2.306 146 Q HA 0.536 4.877 4.340 0.000 0.000 0.241 146 Q C 0.042 176.013 176.000 -0.048 0.000 0.948 146 Q CA -0.659 55.060 55.803 -0.140 0.000 0.886 146 Q CB 0.904 29.596 28.738 -0.077 0.000 1.227 146 Q HN 0.492 nan 8.270 nan 0.000 0.457 147 Y N 0.931 121.227 120.300 -0.007 0.000 2.457 147 Y HA 0.050 4.600 4.550 0.000 0.000 0.341 147 Y C -1.724 174.181 175.900 0.007 0.000 1.240 147 Y CA -1.966 56.136 58.100 0.005 0.000 1.437 147 Y CB 0.024 38.513 38.460 0.048 0.000 1.328 147 Y HN 0.410 nan 8.280 nan 0.000 0.588 148 P HA 0.016 nan 4.420 nan 0.000 0.271 148 P C -0.988 176.489 177.300 0.294 0.000 1.218 148 P CA 0.446 63.543 63.100 -0.005 0.000 0.780 148 P CB 0.510 31.870 31.700 -0.566 0.000 0.901 149 H N 2.260 121.451 119.070 0.201 0.000 3.026 149 H HA 0.188 4.744 4.556 0.000 0.000 0.352 149 H C 0.681 176.192 175.328 0.305 0.000 1.090 149 H CA -0.493 55.734 56.048 0.298 0.000 1.268 149 H CB 1.189 31.058 29.762 0.179 0.000 1.816 149 H HN 0.227 nan 8.280 nan 0.000 0.518 150 L N 3.134 124.588 121.223 0.385 0.000 2.081 150 L HA -0.248 4.093 4.340 0.000 0.000 0.212 150 L C 2.480 179.589 176.870 0.398 0.000 1.080 150 L CA 1.777 56.819 54.840 0.337 0.000 0.754 150 L CB -0.434 41.724 42.059 0.163 0.000 0.893 150 L HN 0.688 nan 8.230 nan 0.000 0.433 151 A N 0.541 123.747 122.820 0.644 0.000 1.841 151 A HA -0.103 4.217 4.320 0.000 0.000 0.214 151 A C -0.147 177.592 177.584 0.260 0.000 1.195 151 A CA 1.622 54.047 52.037 0.645 0.000 0.611 151 A CB -1.849 17.677 19.000 0.878 0.000 0.835 151 A HN 0.300 nan 8.150 nan 0.000 0.443 152 P HA -0.069 nan 4.420 nan 0.000 0.223 152 P C 1.170 178.335 177.300 -0.225 0.000 1.151 152 P CA 1.476 64.439 63.100 -0.229 0.000 0.787 152 P CB -0.326 31.348 31.700 -0.043 0.000 0.788 153 T N -0.764 113.809 114.554 0.032 0.000 2.777 153 T HA -0.183 4.167 4.350 0.000 0.000 0.266 153 T C 1.694 176.331 174.700 -0.104 0.000 1.040 153 T CA 1.174 63.334 62.100 0.102 0.000 1.141 153 T CB -1.056 67.966 68.868 0.257 0.000 0.868 153 T HN 0.093 nan 8.240 nan 0.000 0.444 154 Y N 2.280 122.450 120.300 -0.215 0.000 2.145 154 Y HA -0.045 4.505 4.550 0.000 0.000 0.286 154 Y C 2.511 178.067 175.900 -0.573 0.000 1.145 154 Y CA 1.044 58.959 58.100 -0.309 0.000 1.148 154 Y CB -0.795 37.545 38.460 -0.201 0.000 0.981 154 Y HN 0.159 nan 8.280 nan 0.000 0.507 155 A N 0.875 123.117 122.820 -0.964 0.000 1.877 155 A HA -0.137 4.183 4.320 0.000 0.000 0.216 155 A C 2.446 179.534 177.584 -0.826 0.000 1.186 155 A CA 2.196 53.470 52.037 -1.271 0.000 0.620 155 A CB -1.599 16.386 19.000 -1.692 0.000 0.822 155 A HN 0.674 nan 8.150 nan 0.000 0.443 156 A N -0.704 121.663 122.820 -0.755 0.000 1.898 156 A HA 0.023 4.343 4.320 0.000 0.000 0.216 156 A C 2.226 179.391 177.584 -0.699 0.000 1.181 156 A CA 1.741 53.297 52.037 -0.801 0.000 0.620 156 A CB -0.918 17.268 19.000 -1.356 0.000 0.819 156 A HN 0.398 nan 8.150 nan 0.000 0.442 157 V N 0.803 120.345 119.914 -0.621 0.000 2.407 157 V HA -0.241 3.879 4.120 0.000 0.000 0.248 157 V C 2.328 178.229 176.094 -0.322 0.000 1.055 157 V CA 2.191 64.263 62.300 -0.379 0.000 1.049 157 V CB -1.006 30.661 31.823 -0.259 0.000 0.662 157 V HN 0.538 nan 8.190 nan 0.000 0.455 158 N N 0.443 118.857 118.700 -0.476 0.000 2.142 158 N HA -0.089 4.652 4.740 0.000 0.000 0.186 158 N C 1.884 177.324 175.510 -0.117 0.000 1.023 158 N CA 1.610 54.448 53.050 -0.353 0.000 0.852 158 N CB -0.564 37.512 38.487 -0.686 0.000 0.998 158 N HN 0.457 nan 8.380 nan 0.000 0.424 159 A N 0.988 123.729 122.820 -0.133 0.000 1.883 159 A HA -0.102 4.219 4.320 0.000 0.000 0.217 159 A C 2.311 179.840 177.584 -0.092 0.000 1.186 159 A CA 1.095 53.094 52.037 -0.063 0.000 0.624 159 A CB -0.871 18.058 19.000 -0.119 0.000 0.822 159 A HN 0.265 nan 8.150 nan 0.000 0.444 160 L N -0.901 120.240 121.223 -0.137 0.000 2.079 160 L HA -0.261 4.079 4.340 0.000 0.000 0.210 160 L C 2.698 179.541 176.870 -0.044 0.000 1.081 160 L CA 1.334 56.117 54.840 -0.095 0.000 0.752 160 L CB -0.706 41.314 42.059 -0.065 0.000 0.896 160 L HN 0.503 nan 8.230 nan 0.000 0.433 161 C N -0.295 119.017 119.300 0.019 0.000 2.457 161 C HA -0.075 4.385 4.460 0.000 0.000 0.278 161 C C 2.724 177.738 174.990 0.039 0.000 1.309 161 C CA 0.170 59.255 59.018 0.112 0.000 1.735 161 C CB -0.521 27.267 27.740 0.079 0.000 1.992 161 C HN 0.422 nan 8.230 nan 0.000 0.493 162 I N 0.739 121.316 120.570 0.012 0.000 2.286 162 I HA -0.214 3.956 4.170 0.000 0.000 0.248 162 I C 2.288 178.382 176.117 -0.038 0.000 1.115 162 I CA 1.684 62.994 61.300 0.017 0.000 1.392 162 I CB -0.322 37.701 38.000 0.037 0.000 1.065 162 I HN 0.322 nan 8.210 nan 0.000 0.418 163 I N 0.373 120.892 120.570 -0.085 0.000 2.315 163 I HA -0.207 3.963 4.170 0.000 0.000 0.248 163 I C 2.068 178.055 176.117 -0.217 0.000 1.117 163 I CA 1.283 62.501 61.300 -0.138 0.000 1.404 163 I CB -0.684 37.224 38.000 -0.153 0.000 1.071 163 I HN 0.487 nan 8.210 nan 0.000 0.419 164 G N 1.075 109.687 108.800 -0.313 0.000 2.196 164 G HA2 -0.337 3.623 3.960 0.000 0.000 0.268 164 G HA3 -0.337 3.623 3.960 0.000 0.000 0.268 164 G C 0.597 175.020 174.900 -0.795 0.000 0.975 164 G CA 0.805 45.616 45.100 -0.481 0.000 0.648 164 G HN 0.504 nan 8.290 nan 0.000 0.538 165 T N -2.197 111.960 114.554 -0.661 0.000 2.904 165 T HA 0.581 4.931 4.350 0.000 0.000 0.290 165 T C 1.091 175.340 174.700 -0.751 0.000 1.018 165 T CA 0.397 62.179 62.100 -0.530 0.000 1.075 165 T CB 1.685 70.376 68.868 -0.296 0.000 0.986 165 T HN 0.294 nan 8.240 nan 0.000 0.523 166 E N 0.207 120.135 120.200 -0.452 0.000 2.204 166 E HA -0.175 4.175 4.350 0.000 0.000 0.195 166 E C 1.975 178.445 176.600 -0.216 0.000 0.990 166 E CA 0.922 57.116 56.400 -0.343 0.000 0.821 166 E CB 0.015 29.664 29.700 -0.084 0.000 0.750 166 E HN 0.890 nan 8.360 nan 0.000 0.477 167 E N 0.917 121.008 120.200 -0.182 0.000 2.085 167 E HA -0.230 4.120 4.350 0.000 0.000 0.194 167 E C 2.006 178.541 176.600 -0.109 0.000 0.994 167 E CA 1.122 57.460 56.400 -0.104 0.000 0.801 167 E CB -0.021 29.622 29.700 -0.094 0.000 0.743 167 E HN 0.208 nan 8.360 nan 0.000 0.453 168 A N 0.469 123.161 122.820 -0.213 0.000 1.855 168 A HA -0.152 4.168 4.320 0.000 0.000 0.215 168 A C 2.032 179.585 177.584 -0.052 0.000 1.191 168 A CA 1.359 53.291 52.037 -0.175 0.000 0.613 168 A CB -1.182 17.645 19.000 -0.288 0.000 0.829 168 A HN 0.482 nan 8.150 nan 0.000 0.442 169 Y N 0.347 120.548 120.300 -0.165 0.000 2.151 169 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 169 Y C 2.088 178.055 175.900 0.112 0.000 1.166 169 Y CA 0.841 58.861 58.100 -0.133 0.000 1.163 169 Y CB -0.179 37.747 38.460 -0.890 0.000 0.974 169 Y HN 0.306 nan 8.280 nan 0.000 0.511 170 D N 0.135 120.651 120.400 0.194 0.000 2.312 170 D HA -0.090 4.550 4.640 0.000 0.000 0.211 170 D C 1.915 178.320 176.300 0.173 0.000 0.964 170 D CA 0.749 54.878 54.000 0.215 0.000 0.877 170 D CB -0.150 40.740 40.800 0.151 0.000 0.924 170 D HN 0.433 nan 8.370 nan 0.000 0.515 171 I N 0.898 121.557 120.570 0.147 0.000 2.361 171 I HA -0.158 4.012 4.170 0.000 0.000 0.251 171 I C 0.879 177.098 176.117 0.170 0.000 1.133 171 I CA 0.426 61.805 61.300 0.132 0.000 1.413 171 I CB -0.015 38.057 38.000 0.121 0.000 1.073 171 I HN -0.136 nan 8.210 nan 0.000 0.424 172 I N 2.539 123.251 120.570 0.237 0.000 2.578 172 I HA -0.100 4.070 4.170 0.000 0.000 0.286 172 I C 0.633 176.811 176.117 0.101 0.000 1.126 172 I CA 0.189 61.617 61.300 0.212 0.000 1.380 172 I CB -0.274 37.849 38.000 0.204 0.000 1.408 172 I HN 0.153 nan 8.210 nan 0.000 0.532 173 N N 7.280 125.975 118.700 -0.009 0.000 2.508 173 N HA 0.104 4.844 4.740 0.000 0.000 0.253 173 N C 0.992 176.479 175.510 -0.039 0.000 1.145 173 N CA 0.014 53.044 53.050 -0.033 0.000 0.973 173 N CB 0.464 38.892 38.487 -0.099 0.000 1.305 173 N HN 0.459 nan 8.380 nan 0.000 0.506 174 R N 2.031 122.529 120.500 -0.003 0.000 2.092 174 R HA -0.108 4.232 4.340 0.000 0.000 0.231 174 R C 1.011 177.293 176.300 -0.029 0.000 1.119 174 R CA 1.334 57.420 56.100 -0.023 0.000 0.970 174 R CB 0.173 30.468 30.300 -0.009 0.000 0.864 174 R HN 0.462 nan 8.270 nan 0.000 0.440 175 E N 0.690 120.876 120.200 -0.024 0.000 2.077 175 E HA -0.139 4.211 4.350 0.000 0.000 0.193 175 E C 1.785 178.352 176.600 -0.055 0.000 0.989 175 E CA 1.125 57.501 56.400 -0.039 0.000 0.800 175 E CB 0.087 29.767 29.700 -0.032 0.000 0.746 175 E HN 0.068 nan 8.360 nan 0.000 0.452 176 K N 0.169 120.538 120.400 -0.052 0.000 2.155 176 K HA -0.029 4.291 4.320 0.000 0.000 0.203 176 K C 2.087 178.678 176.600 -0.015 0.000 1.052 176 K CA 0.388 56.645 56.287 -0.050 0.000 0.948 176 K CB -0.437 32.013 32.500 -0.083 0.000 0.728 176 K HN 0.128 nan 8.250 nan 0.000 0.448 177 L N 1.315 122.523 121.223 -0.026 0.000 2.046 177 L HA -0.129 4.211 4.340 0.000 0.000 0.208 177 L C 2.092 179.011 176.870 0.082 0.000 1.077 177 L CA 1.334 56.193 54.840 0.033 0.000 0.747 177 L CB -0.701 41.359 42.059 0.001 0.000 0.896 177 L HN 0.052 nan 8.230 nan 0.000 0.432 178 L N -0.526 120.701 121.223 0.008 0.000 2.027 178 L HA -0.207 4.133 4.340 0.000 0.000 0.206 178 L C 2.510 179.355 176.870 -0.042 0.000 1.074 178 L CA 1.772 56.602 54.840 -0.017 0.000 0.745 178 L CB -0.829 41.172 42.059 -0.097 0.000 0.898 178 L HN 0.430 nan 8.230 nan 0.000 0.433 179 Q N -1.838 117.903 119.800 -0.098 0.000 2.096 179 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 179 Q C 2.163 178.199 176.000 0.060 0.000 0.982 179 Q CA 2.221 57.964 55.803 -0.101 0.000 0.850 179 Q CB -0.535 28.157 28.738 -0.077 0.000 0.901 179 Q HN 0.619 nan 8.270 nan 0.000 0.422 180 Y N 1.317 121.604 120.300 -0.021 0.000 2.145 180 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 180 Y C 1.807 177.746 175.900 0.064 0.000 1.145 180 Y CA 1.420 59.524 58.100 0.007 0.000 1.148 180 Y CB -0.343 38.106 38.460 -0.018 0.000 0.981 180 Y HN 0.013 nan 8.280 nan 0.000 0.507 181 L N -1.330 119.879 121.223 -0.022 0.000 2.012 181 L HA -0.305 4.035 4.340 0.000 0.000 0.210 181 L C 2.292 179.202 176.870 0.066 0.000 1.073 181 L CA 1.679 56.490 54.840 -0.047 0.000 0.748 181 L CB -0.973 41.104 42.059 0.030 0.000 0.891 181 L HN 0.228 nan 8.230 nan 0.000 0.431 182 Y N 0.536 120.769 120.300 -0.111 0.000 2.165 182 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 182 Y C 3.119 178.920 175.900 -0.165 0.000 1.155 182 Y CA 1.545 59.564 58.100 -0.136 0.000 1.164 182 Y CB -0.784 37.604 38.460 -0.121 0.000 0.978 182 Y HN 0.309 nan 8.280 nan 0.000 0.513 183 S N -0.724 114.976 115.700 -0.001 0.000 2.507 183 S HA -0.093 4.377 4.470 0.000 0.000 0.235 183 S C 1.485 175.985 174.600 -0.166 0.000 0.988 183 S CA 1.043 59.194 58.200 -0.082 0.000 0.944 183 S CB -0.636 62.529 63.200 -0.058 0.000 0.762 183 S HN 0.485 nan 8.310 nan 0.000 0.526 184 L N -0.434 120.667 121.223 -0.202 0.000 2.664 184 L HA 0.399 4.739 4.340 0.000 0.000 0.233 184 L C 0.647 177.379 176.870 -0.230 0.000 1.113 184 L CA -0.362 54.367 54.840 -0.184 0.000 0.896 184 L CB 0.000 41.954 42.059 -0.176 0.000 1.163 184 L HN 0.072 nan 8.230 nan 0.000 0.497 185 K N 1.851 122.025 120.400 -0.376 0.000 2.379 185 K HA 0.111 4.431 4.320 0.000 0.000 0.284 185 K C -0.151 176.107 176.600 -0.570 0.000 1.044 185 K CA 0.243 56.048 56.287 -0.802 0.000 0.974 185 K CB 0.491 32.507 32.500 -0.807 0.000 0.962 185 K HN -0.088 nan 8.250 nan 0.000 0.474 186 Q N 4.701 124.128 119.800 -0.622 0.000 2.214 186 Q HA 0.250 4.590 4.340 0.000 0.000 0.251 186 Q C -1.801 173.966 176.000 -0.388 0.000 0.936 186 Q CA -2.223 53.323 55.803 -0.428 0.000 0.894 186 Q CB 0.814 29.303 28.738 -0.416 0.000 1.252 186 Q HN 0.450 nan 8.270 nan 0.000 0.448 187 P HA -0.152 nan 4.420 nan 0.000 0.218 187 P C 0.431 177.621 177.300 -0.182 0.000 1.149 187 P CA 1.276 64.251 63.100 -0.207 0.000 0.817 187 P CB 0.232 31.844 31.700 -0.147 0.000 0.785 188 D N -1.773 118.515 120.400 -0.186 0.000 2.363 188 D HA 0.059 4.700 4.640 0.000 0.000 0.226 188 D C 1.438 177.661 176.300 -0.129 0.000 1.020 188 D CA 0.725 54.660 54.000 -0.108 0.000 0.892 188 D CB -0.833 39.949 40.800 -0.031 0.000 0.900 188 D HN 0.256 nan 8.370 nan 0.000 0.531 189 G N -0.214 108.425 108.800 -0.267 0.000 2.232 189 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 189 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 189 G C 0.487 175.118 174.900 -0.448 0.000 0.996 189 G CA 0.316 45.273 45.100 -0.238 0.000 0.626 189 G HN 0.801 nan 8.290 nan 0.000 0.509 190 S N -0.319 114.884 115.700 -0.828 0.000 2.686 190 S HA 0.847 5.317 4.470 0.000 0.000 0.270 190 S C -0.345 173.810 174.600 -0.741 0.000 1.194 190 S CA -0.469 57.111 58.200 -1.033 0.000 0.990 190 S CB 1.566 63.737 63.200 -1.715 0.000 1.029 190 S HN 0.566 nan 8.310 nan 0.000 0.560 191 F N -0.654 119.011 119.950 -0.474 0.000 2.588 191 F HA 0.526 5.054 4.527 0.000 0.000 0.314 191 F C -0.178 175.454 175.800 -0.279 0.000 1.069 191 F CA -1.061 56.752 58.000 -0.312 0.000 0.931 191 F CB 1.530 40.405 39.000 -0.208 0.000 1.260 191 F HN 0.440 nan 8.300 nan 0.000 0.465 192 L N 3.235 124.420 121.223 -0.065 0.000 2.418 192 L HA 0.199 4.539 4.340 0.000 0.000 0.265 192 L C 1.211 178.029 176.870 -0.087 0.000 1.143 192 L CA -0.696 54.070 54.840 -0.122 0.000 0.809 192 L CB 0.651 42.605 42.059 -0.175 0.000 1.124 192 L HN 0.670 nan 8.230 nan 0.000 0.456 193 M N 0.774 120.302 119.600 -0.120 0.000 2.319 193 M HA -0.015 4.465 4.480 0.000 0.000 0.265 193 M C 0.343 176.543 176.300 -0.167 0.000 1.068 193 M CA 1.205 56.415 55.300 -0.149 0.000 1.118 193 M CB -1.073 31.431 32.600 -0.161 0.000 1.395 193 M HN 0.795 nan 8.290 nan 0.000 0.435 194 H N -5.182 113.786 119.070 -0.170 0.000 2.950 194 H HA 0.436 4.992 4.556 0.000 0.000 0.307 194 H C -0.931 174.387 175.328 -0.018 0.000 1.403 194 H CA -1.202 54.826 56.048 -0.033 0.000 1.145 194 H CB 0.478 30.268 29.762 0.046 0.000 1.844 194 H HN -0.261 nan 8.280 nan 0.000 0.515 195 V N 1.787 121.764 119.914 0.105 0.000 2.509 195 V HA 0.245 4.366 4.120 0.000 0.000 0.297 195 V C 1.545 177.592 176.094 -0.079 0.000 1.014 195 V CA 1.793 64.080 62.300 -0.021 0.000 1.127 195 V CB 0.061 31.877 31.823 -0.011 0.000 0.925 195 V HN 1.403 nan 8.190 nan 0.000 0.480 196 G N 3.648 112.356 108.800 -0.154 0.000 2.160 196 G HA2 -0.141 3.819 3.960 0.000 0.000 0.251 196 G HA3 -0.141 3.819 3.960 0.000 0.000 0.251 196 G C 0.417 175.144 174.900 -0.289 0.000 1.008 196 G CA 0.115 45.132 45.100 -0.137 0.000 0.724 196 G HN 1.352 nan 8.290 nan 0.000 0.514 197 G N -0.863 107.587 108.800 -0.583 0.000 2.667 197 G HA2 0.725 4.686 3.960 0.000 0.000 0.310 197 G HA3 0.725 4.686 3.960 0.000 0.000 0.310 197 G C 0.225 174.941 174.900 -0.308 0.000 1.259 197 G CA 0.114 44.751 45.100 -0.772 0.000 1.019 197 G HN 0.647 nan 8.290 nan 0.000 0.496 198 E N -0.786 119.323 120.200 -0.153 0.000 2.409 198 E HA 0.242 4.593 4.350 0.000 0.000 0.257 198 E C -0.935 175.631 176.600 -0.056 0.000 1.150 198 E CA -0.204 56.165 56.400 -0.051 0.000 0.942 198 E CB 1.295 31.017 29.700 0.037 0.000 0.979 198 E HN 0.084 nan 8.360 nan 0.000 0.447 199 V N 2.118 122.013 119.914 -0.032 0.000 2.487 199 V HA 0.389 4.509 4.120 0.000 0.000 0.298 199 V C -0.678 175.442 176.094 0.043 0.000 1.028 199 V CA -0.324 61.951 62.300 -0.042 0.000 0.860 199 V CB 1.281 33.038 31.823 -0.109 0.000 0.991 199 V HN 0.941 nan 8.190 nan 0.000 0.427 200 D N 2.461 122.912 120.400 0.086 0.000 2.671 200 D HA 0.170 4.810 4.640 0.000 0.000 0.273 200 D C 0.242 176.708 176.300 0.276 0.000 1.264 200 D CA -0.621 53.482 54.000 0.172 0.000 0.788 200 D CB 1.739 42.529 40.800 -0.016 0.000 1.324 200 D HN 0.106 nan 8.370 nan 0.000 0.424 201 V N 0.556 120.649 119.914 0.299 0.000 2.828 201 V HA -0.200 3.920 4.120 0.000 0.000 0.260 201 V C 2.057 178.341 176.094 0.316 0.000 1.101 201 V CA 1.871 64.399 62.300 0.381 0.000 1.123 201 V CB -0.696 31.253 31.823 0.211 0.000 0.704 201 V HN 0.557 nan 8.190 nan 0.000 0.493 202 R N 0.497 121.191 120.500 0.323 0.000 2.091 202 R HA -0.159 4.181 4.340 0.000 0.000 0.238 202 R C 2.584 179.026 176.300 0.237 0.000 1.136 202 R CA 1.786 58.068 56.100 0.302 0.000 0.959 202 R CB -0.581 29.895 30.300 0.294 0.000 0.856 202 R HN 0.778 nan 8.270 nan 0.000 0.437 203 S N 0.685 116.491 115.700 0.176 0.000 2.382 203 S HA -0.134 4.336 4.470 0.000 0.000 0.228 203 S C 2.247 176.847 174.600 -0.001 0.000 1.027 203 S CA 1.026 59.275 58.200 0.081 0.000 0.991 203 S CB -0.270 62.973 63.200 0.071 0.000 0.823 203 S HN 0.381 nan 8.310 nan 0.000 0.469 204 A N 1.012 123.904 122.820 0.119 0.000 1.877 204 A HA -0.052 4.268 4.320 0.000 0.000 0.216 204 A C 2.115 179.734 177.584 0.057 0.000 1.186 204 A CA 1.667 53.780 52.037 0.127 0.000 0.620 204 A CB -1.325 17.847 19.000 0.287 0.000 0.822 204 A HN 0.683 nan 8.150 nan 0.000 0.443 205 Y N 0.211 120.513 120.300 0.003 0.000 2.145 205 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 205 Y C 2.567 178.450 175.900 -0.029 0.000 1.145 205 Y CA 1.289 59.368 58.100 -0.034 0.000 1.148 205 Y CB -0.960 37.494 38.460 -0.009 0.000 0.981 205 Y HN 0.375 nan 8.280 nan 0.000 0.507 206 C N 0.502 119.674 119.300 -0.213 0.000 2.413 206 C HA -0.153 4.307 4.460 0.000 0.000 0.276 206 C C 3.084 177.993 174.990 -0.134 0.000 1.248 206 C CA 1.310 60.199 59.018 -0.215 0.000 1.742 206 C CB -1.793 25.950 27.740 0.005 0.000 2.017 206 C HN 0.741 nan 8.230 nan 0.000 0.481 207 A N 0.478 123.185 122.820 -0.187 0.000 1.855 207 A HA 0.075 4.395 4.320 0.000 0.000 0.215 207 A C 2.387 180.008 177.584 0.063 0.000 1.191 207 A CA 2.111 54.035 52.037 -0.188 0.000 0.613 207 A CB -1.062 17.506 19.000 -0.720 0.000 0.829 207 A HN 0.577 nan 8.150 nan 0.000 0.442 208 A N -0.885 121.907 122.820 -0.047 0.000 1.933 208 A HA -0.107 4.213 4.320 0.000 0.000 0.218 208 A C 2.466 180.005 177.584 -0.076 0.000 1.175 208 A CA 2.241 54.141 52.037 -0.227 0.000 0.628 208 A CB -0.920 17.811 19.000 -0.448 0.000 0.814 208 A HN 0.550 nan 8.150 nan 0.000 0.444 209 S N -0.419 115.205 115.700 -0.128 0.000 2.344 209 S HA -0.159 4.311 4.470 0.000 0.000 0.217 209 S C 2.124 176.801 174.600 0.128 0.000 1.033 209 S CA 2.294 60.518 58.200 0.040 0.000 1.017 209 S CB -0.868 62.291 63.200 -0.069 0.000 0.941 209 S HN 1.018 nan 8.310 nan 0.000 0.430 210 V N 0.832 120.779 119.914 0.054 0.000 2.407 210 V HA 0.040 4.160 4.120 0.000 0.000 0.248 210 V C 2.509 178.604 176.094 0.001 0.000 1.055 210 V CA 1.799 64.103 62.300 0.007 0.000 1.049 210 V CB -1.754 30.079 31.823 0.017 0.000 0.662 210 V HN 0.525 nan 8.190 nan 0.000 0.455 211 A N 1.755 124.620 122.820 0.074 0.000 1.877 211 A HA -0.167 4.153 4.320 0.000 0.000 0.216 211 A C 2.613 180.250 177.584 0.088 0.000 1.186 211 A CA 2.931 55.035 52.037 0.111 0.000 0.620 211 A CB -1.137 18.044 19.000 0.300 0.000 0.822 211 A HN 0.941 nan 8.150 nan 0.000 0.443 212 S N 0.045 115.813 115.700 0.113 0.000 2.355 212 S HA -0.061 4.409 4.470 0.000 0.000 0.222 212 S C 1.934 176.555 174.600 0.036 0.000 1.031 212 S CA 1.326 59.590 58.200 0.108 0.000 0.993 212 S CB -0.822 62.479 63.200 0.169 0.000 0.859 212 S HN 0.413 nan 8.310 nan 0.000 0.453 213 L N 1.937 123.147 121.223 -0.022 0.000 2.012 213 L HA -0.095 4.245 4.340 0.000 0.000 0.210 213 L C 2.954 179.723 176.870 -0.169 0.000 1.073 213 L CA 1.764 56.519 54.840 -0.143 0.000 0.748 213 L CB -1.092 40.836 42.059 -0.218 0.000 0.891 213 L HN 0.633 nan 8.230 nan 0.000 0.431 214 T N -4.095 110.248 114.554 -0.351 0.000 3.144 214 T HA 0.034 4.384 4.350 0.000 0.000 0.249 214 T C 0.833 175.319 174.700 -0.356 0.000 1.089 214 T CA 0.159 61.767 62.100 -0.821 0.000 0.989 214 T CB -0.322 68.057 68.868 -0.815 0.000 0.992 214 T HN 0.361 nan 8.240 nan 0.000 0.540 215 N N 1.260 119.904 118.700 -0.093 0.000 2.727 215 N HA -0.169 4.571 4.740 0.000 0.000 0.251 215 N C 0.234 175.758 175.510 0.024 0.000 1.040 215 N CA 0.931 53.994 53.050 0.021 0.000 0.712 215 N CB -1.904 36.637 38.487 0.089 0.000 0.912 215 N HN 0.926 nan 8.380 nan 0.000 0.545 216 I N -2.661 117.921 120.570 0.021 0.000 3.947 216 I HA 0.372 4.542 4.170 0.000 0.000 0.327 216 I C 0.045 176.199 176.117 0.063 0.000 1.519 216 I CA -0.625 60.694 61.300 0.031 0.000 1.122 216 I CB 0.085 38.081 38.000 -0.007 0.000 1.146 216 I HN 0.010 nan 8.210 nan 0.000 0.442 217 I N 3.574 124.211 120.570 0.111 0.000 2.471 217 I HA 0.131 4.302 4.170 0.000 0.000 0.286 217 I C 0.895 177.052 176.117 0.067 0.000 1.079 217 I CA 0.237 61.629 61.300 0.152 0.000 1.398 217 I CB 1.142 39.293 38.000 0.253 0.000 1.403 217 I HN 0.366 nan 8.210 nan 0.000 0.530 218 T N 2.888 117.422 114.554 -0.035 0.000 2.948 218 T HA 0.412 4.762 4.350 0.000 0.000 0.285 218 T C -1.938 172.685 174.700 -0.127 0.000 1.019 218 T CA -1.903 60.046 62.100 -0.252 0.000 1.013 218 T CB 1.856 70.457 68.868 -0.445 0.000 1.117 218 T HN 0.244 nan 8.240 nan 0.000 0.533 219 P HA -0.081 nan 4.420 nan 0.000 0.215 219 P C 1.224 178.501 177.300 -0.038 0.000 1.153 219 P CA 1.117 64.211 63.100 -0.010 0.000 0.853 219 P CB 0.029 31.756 31.700 0.046 0.000 0.788 220 D N -0.816 119.512 120.400 -0.119 0.000 2.289 220 D HA -0.072 4.568 4.640 0.000 0.000 0.207 220 D C 1.925 178.061 176.300 -0.275 0.000 0.966 220 D CA 0.319 54.223 54.000 -0.161 0.000 0.868 220 D CB -0.920 39.776 40.800 -0.174 0.000 0.943 220 D HN 0.029 nan 8.370 nan 0.000 0.514 221 L N 0.402 121.426 121.223 -0.332 0.000 2.034 221 L HA -0.174 4.167 4.340 0.000 0.000 0.217 221 L C 1.330 177.881 176.870 -0.531 0.000 1.077 221 L CA 1.770 56.282 54.840 -0.547 0.000 0.769 221 L CB -0.781 40.972 42.059 -0.510 0.000 0.890 221 L HN -0.027 nan 8.230 nan 0.000 0.435 222 F N -0.579 119.368 119.950 -0.005 0.000 2.684 222 F HA 0.262 4.789 4.527 0.000 0.000 0.298 222 F C 0.917 176.711 175.800 -0.009 0.000 1.120 222 F CA -0.554 57.479 58.000 0.056 0.000 1.332 222 F CB -0.201 38.856 39.000 0.095 0.000 0.986 222 F HN 0.032 nan 8.300 nan 0.000 0.524 223 E N 0.845 121.059 120.200 0.023 0.000 2.417 223 E HA 0.164 4.514 4.350 0.000 0.000 0.261 223 E C 1.275 177.868 176.600 -0.011 0.000 1.000 223 E CA 1.033 57.432 56.400 -0.003 0.000 0.919 223 E CB 0.679 30.337 29.700 -0.069 0.000 0.955 223 E HN 0.628 nan 8.360 nan 0.000 0.455 224 G N 3.701 112.520 108.800 0.031 0.000 2.234 224 G HA2 -0.360 3.601 3.960 0.000 0.000 0.260 224 G HA3 -0.360 3.601 3.960 0.000 0.000 0.260 224 G C 1.117 176.081 174.900 0.107 0.000 0.987 224 G CA 0.766 45.891 45.100 0.041 0.000 0.625 224 G HN 0.610 nan 8.290 nan 0.000 0.532 225 T N 1.169 115.811 114.554 0.147 0.000 2.674 225 T HA 0.124 4.474 4.350 0.000 0.000 0.265 225 T C 2.810 177.658 174.700 0.248 0.000 1.039 225 T CA 2.634 64.882 62.100 0.246 0.000 1.150 225 T CB -0.562 68.541 68.868 0.392 0.000 0.864 225 T HN 1.272 nan 8.240 nan 0.000 0.427 226 A N 1.658 124.573 122.820 0.159 0.000 1.917 226 A HA -0.199 4.121 4.320 0.000 0.000 0.219 226 A C 2.223 179.860 177.584 0.088 0.000 1.182 226 A CA 1.987 54.084 52.037 0.099 0.000 0.633 226 A CB -0.640 18.395 19.000 0.058 0.000 0.819 226 A HN 0.478 nan 8.150 nan 0.000 0.448 227 E N -1.604 118.654 120.200 0.097 0.000 2.106 227 E HA -0.176 4.175 4.350 0.000 0.000 0.192 227 E C 1.574 178.222 176.600 0.079 0.000 0.984 227 E CA 1.215 57.654 56.400 0.066 0.000 0.806 227 E CB -0.350 29.388 29.700 0.062 0.000 0.750 227 E HN 0.843 nan 8.360 nan 0.000 0.458 228 W N 0.947 122.238 121.300 -0.015 0.000 2.355 228 W HA -0.097 4.564 4.660 0.000 0.000 0.309 228 W C 1.700 178.202 176.519 -0.028 0.000 1.206 228 W CA 1.418 58.749 57.345 -0.023 0.000 1.284 228 W CB -0.196 29.253 29.460 -0.017 0.000 1.145 228 W HN -0.023 nan 8.180 nan 0.000 0.502 229 I N 0.678 121.314 120.570 0.109 0.000 2.226 229 I HA -0.332 3.839 4.170 0.000 0.000 0.245 229 I C 2.608 178.604 176.117 -0.202 0.000 1.100 229 I CA 1.535 62.795 61.300 -0.066 0.000 1.374 229 I CB -1.103 36.944 38.000 0.078 0.000 1.057 229 I HN 0.082 nan 8.210 nan 0.000 0.413 230 A N 0.777 123.521 122.820 -0.125 0.000 1.940 230 A HA -0.221 4.099 4.320 0.000 0.000 0.219 230 A C 2.347 179.812 177.584 -0.199 0.000 1.176 230 A CA 1.523 53.480 52.037 -0.135 0.000 0.631 230 A CB -0.617 18.336 19.000 -0.078 0.000 0.814 230 A HN 0.341 nan 8.150 nan 0.000 0.446 231 R N -1.226 119.119 120.500 -0.259 0.000 2.193 231 R HA -0.108 4.232 4.340 0.000 0.000 0.229 231 R C 1.790 177.866 176.300 -0.374 0.000 1.110 231 R CA 1.219 57.142 56.100 -0.296 0.000 0.988 231 R CB -0.594 29.505 30.300 -0.335 0.000 0.871 231 R HN 0.618 nan 8.270 nan 0.000 0.458 232 C N 0.220 119.235 119.300 -0.476 0.000 2.514 232 C HA -0.002 4.458 4.460 0.000 0.000 0.271 232 C C 1.328 176.119 174.990 -0.332 0.000 1.399 232 C CA -0.355 58.385 59.018 -0.463 0.000 1.765 232 C CB -0.712 26.694 27.740 -0.557 0.000 1.893 232 C HN 0.460 nan 8.230 nan 0.000 0.531 233 Q N 2.689 122.320 119.800 -0.283 0.000 2.289 233 Q HA 0.122 4.462 4.340 0.000 0.000 0.273 233 Q C 0.211 176.062 176.000 -0.248 0.000 1.029 233 Q CA 0.282 55.922 55.803 -0.272 0.000 0.896 233 Q CB 0.533 29.143 28.738 -0.213 0.000 1.182 233 Q HN 0.709 nan 8.270 nan 0.000 0.385 234 N N 3.739 122.251 118.700 -0.313 0.000 2.725 234 N HA 0.129 4.869 4.740 0.000 0.000 0.312 234 N C 0.830 176.199 175.510 -0.235 0.000 1.295 234 N CA -0.543 52.358 53.050 -0.248 0.000 0.914 234 N CB -0.353 37.951 38.487 -0.304 0.000 1.177 234 N HN 0.853 nan 8.380 nan 0.000 0.601 235 W N -0.441 120.795 121.300 -0.107 0.000 2.364 235 W HA -0.040 4.621 4.660 0.000 0.000 0.281 235 W C 0.603 177.090 176.519 -0.054 0.000 1.219 235 W CA 0.903 58.208 57.345 -0.067 0.000 1.220 235 W CB -0.946 28.489 29.460 -0.041 0.000 1.127 235 W HN 0.574 nan 8.180 nan 0.000 0.556 236 E N 0.283 119.932 120.200 -0.918 0.000 2.152 236 E HA 0.095 4.445 4.350 0.000 0.000 0.192 236 E C 2.166 178.544 176.600 -0.370 0.000 0.983 236 E CA 1.184 57.145 56.400 -0.732 0.000 0.818 236 E CB -0.406 28.707 29.700 -0.978 0.000 0.758 236 E HN 0.448 nan 8.360 nan 0.000 0.467 237 G N 0.604 109.123 108.800 -0.468 0.000 2.391 237 G HA2 -0.204 3.756 3.960 0.000 0.000 0.204 237 G HA3 -0.204 3.756 3.960 0.000 0.000 0.204 237 G C 0.616 175.166 174.900 -0.583 0.000 1.012 237 G CA -0.252 44.655 45.100 -0.321 0.000 0.651 237 G HN 0.531 nan 8.290 nan 0.000 0.494 238 G N -0.219 107.789 108.800 -1.320 0.000 2.516 238 G HA2 0.581 4.541 3.960 0.000 0.000 0.276 238 G HA3 0.581 4.541 3.960 0.000 0.000 0.276 238 G C -0.161 174.210 174.900 -0.882 0.000 1.390 238 G CA -0.255 43.835 45.100 -1.683 0.000 1.050 238 G HN 0.714 nan 8.290 nan 0.000 0.519 239 I N -0.019 120.146 120.570 -0.674 0.000 2.509 239 I HA 0.466 4.636 4.170 0.000 0.000 0.293 239 I C 0.769 176.733 176.117 -0.255 0.000 1.020 239 I CA -0.726 60.347 61.300 -0.379 0.000 1.088 239 I CB 2.160 40.013 38.000 -0.245 0.000 1.267 239 I HN 0.606 nan 8.210 nan 0.000 0.430 240 G N 2.558 111.206 108.800 -0.253 0.000 2.531 240 G HA2 0.429 4.389 3.960 0.000 0.000 0.313 240 G HA3 0.429 4.389 3.960 0.000 0.000 0.313 240 G C 0.898 175.557 174.900 -0.401 0.000 1.238 240 G CA -0.138 44.847 45.100 -0.191 0.000 0.994 240 G HN 0.778 nan 8.290 nan 0.000 0.493 241 G N -1.555 106.800 108.800 -0.742 0.000 2.432 241 G HA2 0.245 4.206 3.960 0.000 0.000 0.219 241 G HA3 0.245 4.206 3.960 0.000 0.000 0.219 241 G C 0.584 175.161 174.900 -0.539 0.000 1.135 241 G CA 1.863 46.159 45.100 -1.341 0.000 0.767 241 G HN 1.509 nan 8.290 nan 0.000 0.550 242 V N -4.991 114.710 119.914 -0.355 0.000 3.147 242 V HA 0.619 4.739 4.120 0.000 0.000 0.306 242 V C -3.063 172.853 176.094 -0.297 0.000 1.209 242 V CA -2.982 59.177 62.300 -0.234 0.000 1.023 242 V CB 1.706 33.517 31.823 -0.020 0.000 1.059 242 V HN -0.144 nan 8.190 nan 0.000 0.435 243 P HA 0.331 nan 4.420 nan 0.000 0.261 243 P C 1.024 178.236 177.300 -0.146 0.000 1.173 243 P CA 2.247 65.178 63.100 -0.281 0.000 0.760 243 P CB 0.571 32.108 31.700 -0.271 0.000 0.783 244 G N 2.017 110.751 108.800 -0.111 0.000 2.284 244 G HA2 -0.220 3.741 3.960 0.000 0.000 0.230 244 G HA3 -0.220 3.741 3.960 0.000 0.000 0.230 244 G C 0.254 175.149 174.900 -0.009 0.000 1.021 244 G CA -0.393 44.687 45.100 -0.033 0.000 0.619 244 G HN 0.410 nan 8.290 nan 0.000 0.510 245 M N 1.588 121.151 119.600 -0.062 0.000 2.241 245 M HA 0.379 4.859 4.480 0.000 0.000 0.335 245 M C 0.792 177.066 176.300 -0.044 0.000 1.122 245 M CA -0.790 54.486 55.300 -0.040 0.000 1.164 245 M CB 0.736 33.289 32.600 -0.077 0.000 1.459 245 M HN 0.413 nan 8.290 nan 0.000 0.461 246 E N 1.196 121.405 120.200 0.016 0.000 2.502 246 E HA 0.196 4.546 4.350 0.000 0.000 0.261 246 E C -0.657 175.917 176.600 -0.044 0.000 0.974 246 E CA -0.323 56.080 56.400 0.006 0.000 0.936 246 E CB 0.650 30.406 29.700 0.094 0.000 0.926 246 E HN 0.690 nan 8.360 nan 0.000 0.459 247 A N 5.398 128.099 122.820 -0.199 0.000 2.492 247 A HA 0.053 4.374 4.320 0.000 0.000 0.254 247 A C -0.495 177.116 177.584 0.045 0.000 1.091 247 A CA 0.185 52.023 52.037 -0.331 0.000 0.768 247 A CB 0.219 18.694 19.000 -0.876 0.000 1.028 247 A HN 0.680 nan 8.150 nan 0.000 0.498 248 H N 1.985 121.052 119.070 -0.006 0.000 2.759 248 H HA 0.364 4.920 4.556 0.000 0.000 0.354 248 H C 1.280 176.686 175.328 0.130 0.000 1.074 248 H CA 0.189 56.312 56.048 0.124 0.000 1.226 248 H CB 1.777 31.581 29.762 0.070 0.000 1.648 248 H HN 0.682 nan 8.280 nan 0.000 0.529 249 G N 2.684 111.507 108.800 0.038 0.000 2.505 249 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 249 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 249 G C 1.539 176.533 174.900 0.157 0.000 1.145 249 G CA 0.947 46.120 45.100 0.123 0.000 0.761 249 G HN 0.681 nan 8.290 nan 0.000 0.571 250 G N -0.319 108.545 108.800 0.106 0.000 2.418 250 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 250 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 250 G C 1.622 176.366 174.900 -0.260 0.000 1.158 250 G CA 0.908 45.790 45.100 -0.364 0.000 0.771 250 G HN 0.549 nan 8.290 nan 0.000 0.545 251 Y N 0.652 120.953 120.300 0.001 0.000 2.337 251 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 251 Y C 3.302 179.170 175.900 -0.053 0.000 1.123 251 Y CA 1.030 59.106 58.100 -0.039 0.000 1.201 251 Y CB -0.035 38.393 38.460 -0.054 0.000 1.011 251 Y HN 0.111 nan 8.280 nan 0.000 0.545 252 T N 0.598 115.215 114.554 0.104 0.000 2.777 252 T HA -0.214 4.136 4.350 0.000 0.000 0.266 252 T C 1.538 176.238 174.700 -0.001 0.000 1.040 252 T CA 1.395 63.493 62.100 -0.003 0.000 1.141 252 T CB -0.631 68.227 68.868 -0.017 0.000 0.868 252 T HN 0.309 nan 8.240 nan 0.000 0.444 253 F N 1.601 121.541 119.950 -0.016 0.000 2.075 253 F HA -0.174 4.353 4.527 0.000 0.000 0.297 253 F C 2.484 178.190 175.800 -0.157 0.000 1.113 253 F CA 0.736 58.704 58.000 -0.053 0.000 1.218 253 F CB -0.898 38.167 39.000 0.108 0.000 0.984 253 F HN 0.148 nan 8.300 nan 0.000 0.472 254 C N 0.866 120.059 119.300 -0.177 0.000 2.401 254 C HA -0.153 4.307 4.460 0.000 0.000 0.276 254 C C 3.093 177.970 174.990 -0.189 0.000 1.233 254 C CA 1.359 60.208 59.018 -0.283 0.000 1.753 254 C CB -1.970 25.809 27.740 0.066 0.000 2.029 254 C HN 0.756 nan 8.230 nan 0.000 0.478 255 G N -0.145 108.593 108.800 -0.102 0.000 2.414 255 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 255 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 255 G C 1.487 176.303 174.900 -0.139 0.000 1.188 255 G CA 0.924 45.979 45.100 -0.074 0.000 0.783 255 G HN 0.432 nan 8.290 nan 0.000 0.537 256 L N 1.454 122.552 121.223 -0.208 0.000 2.017 256 L HA 0.153 4.493 4.340 0.000 0.000 0.208 256 L C 3.099 179.815 176.870 -0.257 0.000 1.073 256 L CA 2.176 56.893 54.840 -0.204 0.000 0.745 256 L CB -0.819 41.127 42.059 -0.187 0.000 0.894 256 L HN 0.250 nan 8.230 nan 0.000 0.432 257 A N -0.592 121.940 122.820 -0.478 0.000 1.902 257 A HA -0.130 4.190 4.320 0.000 0.000 0.217 257 A C 2.449 179.944 177.584 -0.148 0.000 1.181 257 A CA 1.917 53.694 52.037 -0.434 0.000 0.623 257 A CB -1.167 17.289 19.000 -0.906 0.000 0.818 257 A HN 0.575 nan 8.150 nan 0.000 0.443 258 A N -0.202 122.579 122.820 -0.063 0.000 1.858 258 A HA -0.074 4.246 4.320 0.000 0.000 0.216 258 A C 2.170 179.704 177.584 -0.084 0.000 1.190 258 A CA 1.536 53.571 52.037 -0.002 0.000 0.617 258 A CB -0.686 18.345 19.000 0.052 0.000 0.827 258 A HN 0.472 nan 8.150 nan 0.000 0.443 259 L N -0.390 120.789 121.223 -0.073 0.000 2.127 259 L HA -0.176 4.164 4.340 0.000 0.000 0.211 259 L C 2.507 179.343 176.870 -0.058 0.000 1.089 259 L CA 1.012 55.816 54.840 -0.061 0.000 0.757 259 L CB -0.484 41.545 42.059 -0.050 0.000 0.899 259 L HN 0.269 nan 8.230 nan 0.000 0.434 260 V N 0.062 119.937 119.914 -0.065 0.000 2.358 260 V HA -0.282 3.838 4.120 0.000 0.000 0.246 260 V C 2.284 178.363 176.094 -0.025 0.000 1.047 260 V CA 1.700 63.980 62.300 -0.035 0.000 1.035 260 V CB -0.265 31.537 31.823 -0.035 0.000 0.658 260 V HN 0.323 nan 8.190 nan 0.000 0.452 261 I N -0.299 120.234 120.570 -0.061 0.000 2.226 261 I HA -0.236 3.935 4.170 0.000 0.000 0.245 261 I C 2.049 178.125 176.117 -0.068 0.000 1.100 261 I CA 1.608 62.874 61.300 -0.056 0.000 1.374 261 I CB -0.236 37.697 38.000 -0.112 0.000 1.057 261 I HN 0.252 nan 8.210 nan 0.000 0.413 262 L N 0.498 121.651 121.223 -0.115 0.000 2.610 262 L HA -0.006 4.334 4.340 0.000 0.000 0.232 262 L C 0.450 177.305 176.870 -0.025 0.000 1.149 262 L CA 0.284 55.063 54.840 -0.101 0.000 0.872 262 L CB -0.443 41.534 42.059 -0.137 0.000 0.992 262 L HN 0.233 nan 8.230 nan 0.000 0.447 263 K N 1.203 121.597 120.400 -0.011 0.000 3.244 263 K HA -0.176 4.144 4.320 0.000 0.000 0.270 263 K C 0.003 176.609 176.600 0.009 0.000 1.016 263 K CA 0.239 56.533 56.287 0.012 0.000 0.754 263 K CB -0.860 31.658 32.500 0.029 0.000 1.326 263 K HN 0.276 nan 8.250 nan 0.000 0.465 264 R N -0.050 120.448 120.500 -0.003 0.000 2.637 264 R HA 0.055 4.395 4.340 0.000 0.000 0.446 264 R C 0.431 176.726 176.300 -0.007 0.000 1.024 264 R CA -0.068 56.032 56.100 0.000 0.000 1.080 264 R CB 0.430 30.732 30.300 0.004 0.000 1.421 264 R HN 0.281 nan 8.270 nan 0.000 0.593 265 E N 0.715 120.910 120.200 -0.008 0.000 2.160 265 E HA -0.112 4.239 4.350 0.000 0.000 0.195 265 E C 1.492 178.086 176.600 -0.010 0.000 0.991 265 E CA 1.097 57.489 56.400 -0.014 0.000 0.810 265 E CB -0.030 29.667 29.700 -0.005 0.000 0.742 265 E HN 0.152 nan 8.360 nan 0.000 0.466 266 R N 0.345 120.844 120.500 -0.003 0.000 2.293 266 R HA -0.013 4.327 4.340 0.000 0.000 0.219 266 R C 1.949 178.245 176.300 -0.007 0.000 1.091 266 R CA 0.840 56.938 56.100 -0.002 0.000 1.004 266 R CB -0.127 30.175 30.300 0.003 0.000 0.865 266 R HN 0.055 nan 8.270 nan 0.000 0.469 267 S N 0.570 116.264 115.700 -0.011 0.000 2.447 267 S HA -0.003 4.468 4.470 0.000 0.000 0.233 267 S C 0.848 175.431 174.600 -0.029 0.000 1.006 267 S CA 0.660 58.851 58.200 -0.016 0.000 0.957 267 S CB 0.048 63.240 63.200 -0.013 0.000 0.773 267 S HN 0.159 nan 8.310 nan 0.000 0.507 268 L N 1.705 122.908 121.223 -0.034 0.000 2.399 268 L HA 0.365 4.706 4.340 0.000 0.000 0.265 268 L C 0.462 177.312 176.870 -0.034 0.000 1.089 268 L CA -0.764 54.047 54.840 -0.048 0.000 0.802 268 L CB 0.307 42.330 42.059 -0.059 0.000 1.180 268 L HN -0.007 nan 8.230 nan 0.000 0.454 269 N N 1.710 120.386 118.700 -0.039 0.000 2.555 269 N HA 0.138 4.878 4.740 0.000 0.000 0.244 269 N C 0.683 176.185 175.510 -0.013 0.000 1.114 269 N CA 0.078 53.115 53.050 -0.021 0.000 0.963 269 N CB 0.439 38.912 38.487 -0.023 0.000 1.276 269 N HN 0.572 nan 8.380 nan 0.000 0.510 270 L N 1.711 122.934 121.223 -0.000 0.000 2.191 270 L HA -0.150 4.190 4.340 0.000 0.000 0.212 270 L C 2.468 179.360 176.870 0.036 0.000 1.103 270 L CA 0.877 55.726 54.840 0.016 0.000 0.769 270 L CB -0.335 41.737 42.059 0.022 0.000 0.908 270 L HN 0.505 nan 8.230 nan 0.000 0.438 271 K N 1.023 121.443 120.400 0.033 0.000 2.002 271 K HA -0.192 4.128 4.320 0.000 0.000 0.209 271 K C 2.256 178.890 176.600 0.057 0.000 1.048 271 K CA 2.175 58.490 56.287 0.046 0.000 0.930 271 K CB -0.216 32.306 32.500 0.038 0.000 0.714 271 K HN 0.368 nan 8.250 nan 0.000 0.438 272 S N 0.912 116.637 115.700 0.042 0.000 2.447 272 S HA -0.098 4.372 4.470 0.000 0.000 0.233 272 S C 2.232 176.877 174.600 0.074 0.000 1.006 272 S CA 0.648 58.880 58.200 0.052 0.000 0.957 272 S CB -0.360 62.853 63.200 0.022 0.000 0.773 272 S HN 0.381 nan 8.310 nan 0.000 0.507 273 L N 0.090 121.344 121.223 0.051 0.000 2.044 273 L HA 0.057 4.397 4.340 0.000 0.000 0.205 273 L C 2.492 179.474 176.870 0.187 0.000 1.075 273 L CA 1.145 56.032 54.840 0.078 0.000 0.747 273 L CB -0.359 41.711 42.059 0.019 0.000 0.903 273 L HN 0.365 nan 8.230 nan 0.000 0.435 274 L N -0.115 121.190 121.223 0.138 0.000 2.012 274 L HA -0.302 4.038 4.340 0.000 0.000 0.210 274 L C 2.497 179.462 176.870 0.158 0.000 1.073 274 L CA 2.013 56.942 54.840 0.149 0.000 0.748 274 L CB -0.615 41.518 42.059 0.123 0.000 0.891 274 L HN 0.357 nan 8.230 nan 0.000 0.431 275 Q N -1.883 118.004 119.800 0.145 0.000 2.124 275 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 275 Q C 2.065 178.153 176.000 0.147 0.000 0.977 275 Q CA 2.124 58.003 55.803 0.127 0.000 0.850 275 Q CB -0.456 28.347 28.738 0.108 0.000 0.901 275 Q HN 0.674 nan 8.270 nan 0.000 0.429 276 W N -0.392 120.904 121.300 -0.008 0.000 2.380 276 W HA -0.204 4.456 4.660 0.000 0.000 0.317 276 W C 2.002 178.515 176.519 -0.010 0.000 1.196 276 W CA 1.595 58.919 57.345 -0.036 0.000 1.307 276 W CB -0.694 28.716 29.460 -0.084 0.000 1.157 276 W HN 0.038 nan 8.180 nan 0.000 0.483 277 V N 1.489 121.505 119.914 0.170 0.000 2.332 277 V HA -0.312 3.808 4.120 0.000 0.000 0.248 277 V C 2.433 178.508 176.094 -0.033 0.000 1.055 277 V CA 3.383 65.634 62.300 -0.081 0.000 1.038 277 V CB -1.192 30.719 31.823 0.147 0.000 0.651 277 V HN 0.499 nan 8.190 nan 0.000 0.450 278 T N -2.891 111.699 114.554 0.060 0.000 2.833 278 T HA -0.149 4.202 4.350 0.000 0.000 0.269 278 T C 1.883 176.565 174.700 -0.030 0.000 1.054 278 T CA 1.761 63.920 62.100 0.098 0.000 1.135 278 T CB -0.612 68.330 68.868 0.122 0.000 0.869 278 T HN 0.480 nan 8.240 nan 0.000 0.466 279 S N 1.102 116.731 115.700 -0.118 0.000 2.481 279 S HA 0.078 4.548 4.470 0.000 0.000 0.231 279 S C 1.938 176.368 174.600 -0.283 0.000 0.996 279 S CA 0.162 58.256 58.200 -0.176 0.000 0.942 279 S CB -0.204 62.894 63.200 -0.169 0.000 0.768 279 S HN 0.409 nan 8.310 nan 0.000 0.520 280 R N 1.388 121.667 120.500 -0.368 0.000 2.323 280 R HA 0.127 4.467 4.340 0.000 0.000 0.198 280 R C 0.819 176.896 176.300 -0.371 0.000 0.988 280 R CA 0.121 55.998 56.100 -0.372 0.000 1.041 280 R CB -0.408 29.613 30.300 -0.465 0.000 0.926 280 R HN 0.522 nan 8.270 nan 0.000 0.476 281 Q N 1.153 120.595 119.800 -0.596 0.000 2.294 281 Q HA 0.149 4.489 4.340 0.000 0.000 0.257 281 Q C -0.485 175.229 176.000 -0.477 0.000 0.955 281 Q CA -0.379 54.801 55.803 -1.038 0.000 0.936 281 Q CB 0.772 28.869 28.738 -1.068 0.000 1.188 281 Q HN -0.140 nan 8.270 nan 0.000 0.420 282 M N 4.647 124.011 119.600 -0.393 0.000 2.251 282 M HA 0.039 4.519 4.480 0.000 0.000 0.346 282 M C 1.166 177.414 176.300 -0.087 0.000 1.499 282 M CA 0.595 55.783 55.300 -0.187 0.000 1.128 282 M CB 0.136 32.645 32.600 -0.151 0.000 1.809 282 M HN 0.711 nan 8.290 nan 0.000 0.464 283 R N 1.642 122.125 120.500 -0.028 0.000 2.105 283 R HA -0.188 4.152 4.340 0.000 0.000 0.239 283 R C 1.463 177.831 176.300 0.113 0.000 1.135 283 R CA 1.674 57.797 56.100 0.037 0.000 0.967 283 R CB -0.493 29.819 30.300 0.021 0.000 0.861 283 R HN 0.531 nan 8.270 nan 0.000 0.442 284 F N 1.721 121.665 119.950 -0.011 0.000 2.188 284 F HA 0.130 4.657 4.527 0.000 0.000 0.289 284 F C 1.836 177.837 175.800 0.336 0.000 1.082 284 F CA 1.084 59.116 58.000 0.054 0.000 1.282 284 F CB 0.158 39.144 39.000 -0.024 0.000 1.060 284 F HN -0.107 nan 8.300 nan 0.000 0.493 285 E N 0.072 120.411 120.200 0.232 0.000 2.106 285 E HA 0.068 4.418 4.350 0.000 0.000 0.192 285 E C 1.880 178.598 176.600 0.197 0.000 0.984 285 E CA 1.343 57.848 56.400 0.175 0.000 0.806 285 E CB -0.596 29.083 29.700 -0.035 0.000 0.750 285 E HN 0.583 nan 8.360 nan 0.000 0.458 286 G N -0.340 108.482 108.800 0.037 0.000 2.268 286 G HA2 -0.242 3.718 3.960 0.000 0.000 0.240 286 G HA3 -0.242 3.718 3.960 0.000 0.000 0.240 286 G C 0.670 175.512 174.900 -0.096 0.000 1.010 286 G CA 0.028 45.144 45.100 0.026 0.000 0.618 286 G HN 0.639 nan 8.290 nan 0.000 0.516 287 G N -0.631 107.948 108.800 -0.369 0.000 2.525 287 G HA2 0.608 4.568 3.960 0.000 0.000 0.287 287 G HA3 0.608 4.568 3.960 0.000 0.000 0.287 287 G C -0.511 174.207 174.900 -0.304 0.000 1.350 287 G CA -0.691 44.178 45.100 -0.385 0.000 1.039 287 G HN 0.297 nan 8.290 nan 0.000 0.513 288 F N -0.578 119.287 119.950 -0.142 0.000 2.507 288 F HA 0.416 4.943 4.527 0.000 0.000 0.327 288 F C 0.706 176.493 175.800 -0.022 0.000 1.068 288 F CA -0.656 57.285 58.000 -0.097 0.000 0.965 288 F CB 2.155 41.106 39.000 -0.081 0.000 1.192 288 F HN 0.532 nan 8.300 nan 0.000 0.476 289 Q N 0.534 120.353 119.800 0.032 0.000 2.204 289 Q HA 0.596 4.937 4.340 0.000 0.000 0.254 289 Q C 0.472 176.199 176.000 -0.454 0.000 0.981 289 Q CA -0.589 55.177 55.803 -0.062 0.000 0.897 289 Q CB 1.724 30.390 28.738 -0.121 0.000 1.273 289 Q HN 0.809 nan 8.270 nan 0.000 0.464 290 G N 0.957 109.285 108.800 -0.786 0.000 2.453 290 G HA2 0.018 3.978 3.960 0.000 0.000 0.215 290 G HA3 0.018 3.978 3.960 0.000 0.000 0.215 290 G C 0.176 174.510 174.900 -0.944 0.000 1.147 290 G CA 0.155 44.350 45.100 -1.508 0.000 0.802 290 G HN 0.683 nan 8.290 nan 0.000 0.535 291 R N -2.128 118.090 120.500 -0.471 0.000 2.734 291 R HA 0.467 4.808 4.340 0.000 0.000 0.271 291 R C -1.176 175.053 176.300 -0.118 0.000 1.021 291 R CA -0.934 55.062 56.100 -0.172 0.000 0.893 291 R CB 0.217 30.503 30.300 -0.022 0.000 1.244 291 R HN -0.023 nan 8.270 nan 0.000 0.464 292 C N 2.060 121.337 119.300 -0.039 0.000 2.634 292 C HA 0.062 4.522 4.460 0.000 0.000 0.417 292 C C 0.753 175.740 174.990 -0.006 0.000 1.334 292 C CA 1.008 60.000 59.018 -0.044 0.000 1.829 292 C CB -1.143 26.607 27.740 0.017 0.000 2.665 292 C HN 0.993 nan 8.230 nan 0.000 0.614 293 N N 2.284 120.973 118.700 -0.018 0.000 2.741 293 N HA -0.137 4.604 4.740 0.000 0.000 0.251 293 N C -0.386 175.129 175.510 0.009 0.000 1.112 293 N CA 1.346 54.398 53.050 0.003 0.000 0.750 293 N CB -0.655 37.849 38.487 0.029 0.000 1.119 293 N HN 0.787 nan 8.380 nan 0.000 0.561 294 K N -0.280 120.117 120.400 -0.005 0.000 2.246 294 K HA 0.573 4.894 4.320 0.000 0.000 0.239 294 K C 0.528 177.138 176.600 0.016 0.000 1.089 294 K CA -0.793 55.505 56.287 0.019 0.000 0.892 294 K CB 1.106 33.627 32.500 0.036 0.000 1.334 294 K HN -0.079 nan 8.250 nan 0.000 0.507 295 L N 0.927 122.182 121.223 0.054 0.000 2.399 295 L HA 0.335 4.675 4.340 0.000 0.000 0.265 295 L C 0.479 177.405 176.870 0.093 0.000 1.089 295 L CA -0.923 53.953 54.840 0.061 0.000 0.802 295 L CB 1.136 43.239 42.059 0.074 0.000 1.180 295 L HN 0.251 nan 8.230 nan 0.000 0.454 296 V N 1.130 121.075 119.914 0.052 0.000 2.963 296 V HA 0.145 4.265 4.120 0.000 0.000 0.306 296 V C -0.567 175.613 176.094 0.143 0.000 1.077 296 V CA 0.479 62.796 62.300 0.029 0.000 1.124 296 V CB 1.350 33.071 31.823 -0.169 0.000 0.987 296 V HN 0.885 nan 8.190 nan 0.000 0.487 297 D N 2.902 123.430 120.400 0.212 0.000 2.937 297 D HA 0.353 4.993 4.640 0.000 0.000 0.215 297 D C 0.681 177.123 176.300 0.237 0.000 1.274 297 D CA 0.185 54.317 54.000 0.220 0.000 0.869 297 D CB 1.732 42.612 40.800 0.134 0.000 1.675 297 D HN 0.582 nan 8.370 nan 0.000 0.538 298 G N 1.558 110.558 108.800 0.334 0.000 2.450 298 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 298 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 298 G C 1.766 176.776 174.900 0.184 0.000 1.130 298 G CA 1.338 46.643 45.100 0.341 0.000 0.760 298 G HN 0.765 nan 8.290 nan 0.000 0.557 299 C N -1.271 118.082 119.300 0.088 0.000 2.419 299 C HA 0.103 4.564 4.460 0.000 0.000 0.283 299 C C 2.344 177.271 174.990 -0.104 0.000 1.373 299 C CA 0.261 59.205 59.018 -0.123 0.000 1.781 299 C CB -1.659 25.900 27.740 -0.302 0.000 1.886 299 C HN 0.477 nan 8.230 nan 0.000 0.520 300 Y N 1.829 122.244 120.300 0.192 0.000 2.616 300 Y HA -0.047 4.503 4.550 0.000 0.000 0.296 300 Y C 2.775 178.610 175.900 -0.108 0.000 1.154 300 Y CA 0.602 58.769 58.100 0.110 0.000 1.325 300 Y CB -0.290 38.245 38.460 0.125 0.000 1.007 300 Y HN 0.320 nan 8.280 nan 0.000 0.542 301 S N 0.110 115.859 115.700 0.080 0.000 2.400 301 S HA -0.197 4.273 4.470 0.000 0.000 0.232 301 S C 1.543 176.038 174.600 -0.175 0.000 1.025 301 S CA 1.426 59.630 58.200 0.006 0.000 0.993 301 S CB -0.340 62.943 63.200 0.138 0.000 0.808 301 S HN 0.558 nan 8.310 nan 0.000 0.478 302 F N 0.199 119.962 119.950 -0.312 0.000 2.315 302 F HA 0.193 4.720 4.527 0.000 0.000 0.284 302 F C 1.579 177.053 175.800 -0.544 0.000 1.049 302 F CA 0.122 57.844 58.000 -0.464 0.000 1.323 302 F CB -0.661 38.022 39.000 -0.528 0.000 1.113 302 F HN 0.152 nan 8.300 nan 0.000 0.544 303 W N 1.096 122.114 121.300 -0.470 0.000 2.338 303 W HA -0.211 4.449 4.660 0.000 0.000 0.304 303 W C 2.386 178.666 176.519 -0.398 0.000 1.212 303 W CA 1.130 58.191 57.345 -0.473 0.000 1.264 303 W CB -0.519 28.910 29.460 -0.051 0.000 1.142 303 W HN 0.084 nan 8.180 nan 0.000 0.512 304 Q N -0.105 119.538 119.800 -0.263 0.000 2.063 304 Q HA 0.031 4.372 4.340 0.000 0.000 0.194 304 Q C 2.492 177.970 176.000 -0.869 0.000 0.974 304 Q CA 1.452 56.943 55.803 -0.520 0.000 0.827 304 Q CB -1.383 26.939 28.738 -0.693 0.000 0.902 304 Q HN 0.273 nan 8.270 nan 0.000 0.462 305 A N 1.187 123.192 122.820 -1.358 0.000 1.978 305 A HA -0.111 4.209 4.320 0.000 0.000 0.220 305 A C 2.237 179.331 177.584 -0.816 0.000 1.170 305 A CA 1.813 53.026 52.037 -1.374 0.000 0.636 305 A CB -1.076 17.083 19.000 -1.403 0.000 0.810 305 A HN 0.462 nan 8.150 nan 0.000 0.448 306 G N -0.504 107.846 108.800 -0.750 0.000 2.470 306 G HA2 -0.084 3.876 3.960 0.000 0.000 0.220 306 G HA3 -0.084 3.876 3.960 0.000 0.000 0.220 306 G C 1.408 176.122 174.900 -0.311 0.000 1.121 306 G CA 0.854 45.576 45.100 -0.630 0.000 0.766 306 G HN 0.470 nan 8.290 nan 0.000 0.553 307 L N -0.437 120.639 121.223 -0.245 0.000 2.217 307 L HA 0.073 4.413 4.340 0.000 0.000 0.211 307 L C 2.692 179.503 176.870 -0.098 0.000 1.107 307 L CA 0.172 54.950 54.840 -0.104 0.000 0.783 307 L CB -0.201 41.837 42.059 -0.035 0.000 0.919 307 L HN 0.184 nan 8.230 nan 0.000 0.442 308 L N -0.323 120.812 121.223 -0.147 0.000 2.056 308 L HA -0.135 4.205 4.340 0.000 0.000 0.207 308 L C -0.282 176.533 176.870 -0.092 0.000 1.078 308 L CA 1.543 56.384 54.840 0.001 0.000 0.749 308 L CB -1.425 40.775 42.059 0.236 0.000 0.901 308 L HN 0.171 nan 8.230 nan 0.000 0.433 309 P HA -0.129 nan 4.420 nan 0.000 0.217 309 P C 1.868 179.080 177.300 -0.147 0.000 1.151 309 P CA 1.203 63.849 63.100 -0.757 0.000 0.828 309 P CB 0.114 31.230 31.700 -0.972 0.000 0.788 310 L N -1.540 119.619 121.223 -0.106 0.000 2.027 310 L HA -0.152 4.188 4.340 0.000 0.000 0.206 310 L C 2.416 179.315 176.870 0.048 0.000 1.074 310 L CA 1.374 56.201 54.840 -0.021 0.000 0.745 310 L CB -1.041 40.978 42.059 -0.067 0.000 0.898 310 L HN -0.038 nan 8.230 nan 0.000 0.433 311 L N -1.036 120.227 121.223 0.067 0.000 2.083 311 L HA -0.258 4.083 4.340 0.000 0.000 0.209 311 L C 2.639 179.612 176.870 0.171 0.000 1.083 311 L CA 1.182 56.086 54.840 0.107 0.000 0.752 311 L CB -0.594 41.537 42.059 0.121 0.000 0.899 311 L HN 0.297 nan 8.230 nan 0.000 0.433 312 H N 0.030 119.200 119.070 0.166 0.000 2.290 312 H HA -0.217 4.340 4.556 0.000 0.000 0.298 312 H C 2.494 177.956 175.328 0.223 0.000 1.087 312 H CA 2.074 58.277 56.048 0.259 0.000 1.291 312 H CB 0.089 30.123 29.762 0.453 0.000 1.369 312 H HN 0.056 nan 8.280 nan 0.000 0.492 313 R N -0.061 120.619 120.500 0.300 0.000 2.083 313 R HA -0.146 4.195 4.340 0.000 0.000 0.237 313 R C 2.384 178.782 176.300 0.165 0.000 1.137 313 R CA 1.276 57.513 56.100 0.228 0.000 0.951 313 R CB -0.431 29.970 30.300 0.168 0.000 0.851 313 R HN 0.422 nan 8.270 nan 0.000 0.434 314 A N 1.020 123.908 122.820 0.114 0.000 1.902 314 A HA -0.135 4.185 4.320 0.000 0.000 0.217 314 A C 2.211 179.832 177.584 0.061 0.000 1.181 314 A CA 1.271 53.351 52.037 0.073 0.000 0.623 314 A CB -0.520 18.509 19.000 0.048 0.000 0.818 314 A HN 0.342 nan 8.150 nan 0.000 0.443 315 L N -1.748 119.511 121.223 0.060 0.000 2.056 315 L HA -0.166 4.174 4.340 0.000 0.000 0.207 315 L C 2.661 179.553 176.870 0.037 0.000 1.078 315 L CA 1.733 56.594 54.840 0.034 0.000 0.749 315 L CB -0.751 41.320 42.059 0.020 0.000 0.901 315 L HN 0.652 nan 8.230 nan 0.000 0.433 316 H N 0.366 119.397 119.070 -0.066 0.000 2.387 316 H HA -0.154 4.402 4.556 0.000 0.000 0.299 316 H C 2.099 177.429 175.328 0.003 0.000 1.099 316 H CA 1.508 57.529 56.048 -0.046 0.000 1.315 316 H CB 0.090 29.833 29.762 -0.032 0.000 1.380 316 H HN 0.282 nan 8.280 nan 0.000 0.513 317 A N 0.714 123.537 122.820 0.006 0.000 1.883 317 A HA -0.209 4.111 4.320 0.000 0.000 0.217 317 A C 1.971 179.513 177.584 -0.070 0.000 1.186 317 A CA 1.698 53.707 52.037 -0.046 0.000 0.624 317 A CB -0.599 18.420 19.000 0.032 0.000 0.822 317 A HN 0.805 nan 8.150 nan 0.000 0.444 318 Q N -0.686 119.093 119.800 -0.035 0.000 2.247 318 Q HA 0.390 4.731 4.340 0.000 0.000 0.234 318 Q C 0.634 176.609 176.000 -0.042 0.000 0.899 318 Q CA 0.132 55.917 55.803 -0.030 0.000 0.951 318 Q CB -0.872 27.862 28.738 -0.007 0.000 1.057 318 Q HN 0.841 nan 8.270 nan 0.000 0.444 319 G N 2.065 110.814 108.800 -0.086 0.000 2.372 319 G HA2 -0.261 3.700 3.960 0.000 0.000 0.297 319 G HA3 -0.261 3.700 3.960 0.000 0.000 0.297 319 G C -0.673 174.210 174.900 -0.028 0.000 1.005 319 G CA 0.422 45.476 45.100 -0.077 0.000 1.173 319 G HN 0.617 nan 8.290 nan 0.000 0.511 320 D N 0.678 121.072 120.400 -0.010 0.000 2.325 320 D HA 0.272 4.913 4.640 0.000 0.000 0.251 320 D C -0.039 176.278 176.300 0.027 0.000 1.196 320 D CA -1.546 52.461 54.000 0.012 0.000 0.866 320 D CB 1.240 42.049 40.800 0.015 0.000 1.101 320 D HN 0.241 nan 8.370 nan 0.000 0.476 321 P HA 0.029 nan 4.420 nan 0.000 0.236 321 P C 0.658 177.979 177.300 0.035 0.000 1.177 321 P CA 0.189 63.308 63.100 0.031 0.000 0.773 321 P CB 0.406 32.119 31.700 0.021 0.000 0.878 322 A N -0.280 122.560 122.820 0.033 0.000 2.275 322 A HA 0.181 4.501 4.320 0.000 0.000 0.212 322 A C 1.193 178.804 177.584 0.046 0.000 1.201 322 A CA -0.216 51.842 52.037 0.034 0.000 0.843 322 A CB -0.732 18.286 19.000 0.031 0.000 0.873 322 A HN 0.129 nan 8.150 nan 0.000 0.492 323 L N 1.064 122.318 121.223 0.052 0.000 2.485 323 L HA 0.055 4.395 4.340 0.000 0.000 0.275 323 L C 1.154 178.093 176.870 0.115 0.000 1.207 323 L CA -0.205 54.679 54.840 0.074 0.000 0.855 323 L CB 0.690 42.734 42.059 -0.025 0.000 1.114 323 L HN 0.325 nan 8.230 nan 0.000 0.485 324 S N 2.969 118.763 115.700 0.155 0.000 2.579 324 S HA 0.173 4.643 4.470 0.000 0.000 0.275 324 S C 0.698 175.308 174.600 0.017 0.000 1.345 324 S CA -0.257 57.957 58.200 0.024 0.000 1.031 324 S CB 0.580 63.736 63.200 -0.073 0.000 0.892 324 S HN 0.630 nan 8.310 nan 0.000 0.529 325 M N 2.911 122.414 119.600 -0.163 0.000 2.405 325 M HA 0.146 4.626 4.480 0.000 0.000 0.292 325 M C 0.712 176.696 176.300 -0.527 0.000 1.111 325 M CA -0.113 55.114 55.300 -0.122 0.000 0.979 325 M CB 0.403 32.978 32.600 -0.041 0.000 1.426 325 M HN 0.810 nan 8.290 nan 0.000 0.509 326 S N -2.580 112.404 115.700 -1.194 0.000 2.700 326 S HA 0.234 4.704 4.470 0.000 0.000 0.272 326 S C -0.035 173.275 174.600 -2.149 0.000 1.052 326 S CA -0.513 56.719 58.200 -1.613 0.000 1.317 326 S CB 0.288 62.740 63.200 -1.248 0.000 1.212 326 S HN 0.451 nan 8.310 nan 0.000 0.675 327 H N -0.969 117.101 119.070 -1.667 0.000 2.961 327 H HA 0.565 5.121 4.556 0.000 0.000 0.371 327 H C -1.465 173.497 175.328 -0.610 0.000 1.190 327 H CA -0.717 54.725 56.048 -1.011 0.000 1.138 327 H CB 0.937 30.365 29.762 -0.557 0.000 1.816 327 H HN 0.306 nan 8.280 nan 0.000 0.551 328 W N 2.205 123.488 121.300 -0.029 0.000 2.237 328 W HA 0.251 4.911 4.660 0.000 0.000 0.335 328 W C 0.444 176.975 176.519 0.020 0.000 1.230 328 W CA -0.739 56.651 57.345 0.075 0.000 1.253 328 W CB 0.667 30.175 29.460 0.080 0.000 1.129 328 W HN 0.360 nan 8.180 nan 0.000 0.590 329 M N 3.978 123.864 119.600 0.477 0.000 3.663 329 M HA 0.143 4.623 4.480 0.000 0.000 0.198 329 M C -1.055 175.479 176.300 0.389 0.000 1.365 329 M CA 0.366 55.858 55.300 0.320 0.000 1.595 329 M CB -1.042 31.736 32.600 0.296 0.000 1.120 329 M HN 0.313 nan 8.290 nan 0.000 0.522 330 F N -3.808 116.276 119.950 0.224 0.000 2.711 330 F HA 0.436 4.963 4.527 0.000 0.000 0.313 330 F C -0.595 175.292 175.800 0.145 0.000 1.141 330 F CA -1.353 56.779 58.000 0.220 0.000 0.941 330 F CB 0.875 40.107 39.000 0.388 0.000 1.349 330 F HN -0.083 nan 8.300 nan 0.000 0.464 331 H N 2.691 121.857 119.070 0.161 0.000 3.109 331 H HA 0.197 4.753 4.556 0.000 0.000 0.266 331 H C 0.577 175.877 175.328 -0.046 0.000 1.334 331 H CA 0.714 56.705 56.048 -0.094 0.000 1.456 331 H CB 1.044 30.701 29.762 -0.175 0.000 1.587 331 H HN 0.850 nan 8.280 nan 0.000 0.500 332 Q N 2.460 122.084 119.800 -0.293 0.000 2.096 332 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 332 Q C 2.069 178.123 176.000 0.089 0.000 0.982 332 Q CA 1.403 57.130 55.803 -0.127 0.000 0.850 332 Q CB 0.234 28.848 28.738 -0.207 0.000 0.901 332 Q HN 0.702 nan 8.270 nan 0.000 0.422 333 Q N -0.034 119.788 119.800 0.035 0.000 2.020 333 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 333 Q C 2.112 178.186 176.000 0.124 0.000 0.982 333 Q CA 1.347 57.195 55.803 0.074 0.000 0.838 333 Q CB -0.156 28.600 28.738 0.030 0.000 0.899 333 Q HN 0.401 nan 8.270 nan 0.000 0.423 334 A N 0.770 123.693 122.820 0.172 0.000 1.908 334 A HA -0.211 4.109 4.320 0.000 0.000 0.218 334 A C 1.982 179.658 177.584 0.153 0.000 1.181 334 A CA 1.439 53.470 52.037 -0.010 0.000 0.627 334 A CB -0.797 18.001 19.000 -0.336 0.000 0.818 334 A HN 0.467 nan 8.150 nan 0.000 0.445 335 L N -0.108 121.279 121.223 0.273 0.000 2.046 335 L HA -0.199 4.141 4.340 0.000 0.000 0.208 335 L C 2.484 179.532 176.870 0.298 0.000 1.077 335 L CA 2.302 57.358 54.840 0.359 0.000 0.747 335 L CB -0.718 41.672 42.059 0.551 0.000 0.896 335 L HN 0.519 nan 8.230 nan 0.000 0.432 336 Q N -0.759 119.173 119.800 0.219 0.000 2.167 336 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 336 Q C 2.032 178.077 176.000 0.075 0.000 0.970 336 Q CA 1.760 57.644 55.803 0.135 0.000 0.855 336 Q CB -0.140 28.651 28.738 0.088 0.000 0.911 336 Q HN 0.653 nan 8.270 nan 0.000 0.438 337 E N -0.051 120.183 120.200 0.058 0.000 2.072 337 E HA -0.206 4.144 4.350 0.000 0.000 0.191 337 E C 1.714 178.338 176.600 0.040 0.000 0.985 337 E CA 0.976 57.358 56.400 -0.029 0.000 0.801 337 E CB -0.163 29.462 29.700 -0.124 0.000 0.750 337 E HN 0.330 nan 8.360 nan 0.000 0.452 338 Y N 1.641 121.986 120.300 0.075 0.000 2.114 338 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 338 Y C 1.995 177.951 175.900 0.093 0.000 1.143 338 Y CA 1.522 59.707 58.100 0.140 0.000 1.135 338 Y CB -0.239 38.311 38.460 0.150 0.000 0.980 338 Y HN -0.074 nan 8.280 nan 0.000 0.499 339 I N -0.320 120.256 120.570 0.011 0.000 2.142 339 I HA -0.348 3.822 4.170 0.000 0.000 0.240 339 I C 2.365 178.418 176.117 -0.106 0.000 1.078 339 I CA 1.589 62.852 61.300 -0.063 0.000 1.343 339 I CB -0.595 37.453 38.000 0.081 0.000 1.046 339 I HN 0.237 nan 8.210 nan 0.000 0.405 340 L N -0.379 120.808 121.223 -0.060 0.000 2.046 340 L HA -0.198 4.142 4.340 0.000 0.000 0.208 340 L C 2.569 179.363 176.870 -0.126 0.000 1.077 340 L CA 1.462 56.266 54.840 -0.060 0.000 0.747 340 L CB -0.359 41.672 42.059 -0.048 0.000 0.896 340 L HN 0.289 nan 8.230 nan 0.000 0.432 341 M N -1.958 117.505 119.600 -0.227 0.000 2.394 341 M HA -0.074 4.406 4.480 0.000 0.000 0.266 341 M C 1.788 178.000 176.300 -0.147 0.000 1.098 341 M CA 0.890 55.986 55.300 -0.339 0.000 1.149 341 M CB 0.087 32.399 32.600 -0.479 0.000 1.369 341 M HN 0.357 nan 8.290 nan 0.000 0.450 342 C N -1.756 117.384 119.300 -0.267 0.000 3.230 342 C HA 0.175 4.635 4.460 0.000 0.000 0.300 342 C C 1.799 176.597 174.990 -0.321 0.000 1.292 342 C CA -0.550 58.274 59.018 -0.323 0.000 1.707 342 C CB -0.469 26.948 27.740 -0.538 0.000 2.181 342 C HN 0.558 nan 8.230 nan 0.000 0.655 343 C N 1.159 120.274 119.300 -0.310 0.000 2.884 343 C HA 0.212 4.672 4.460 0.000 0.000 0.287 343 C C 0.578 175.507 174.990 -0.102 0.000 1.310 343 C CA -0.181 58.720 59.018 -0.195 0.000 1.725 343 C CB -1.709 25.927 27.740 -0.175 0.000 2.060 343 C HN 0.603 nan 8.230 nan 0.000 0.618 344 Q N 0.306 120.076 119.800 -0.051 0.000 2.271 344 Q HA 0.341 4.682 4.340 0.000 0.000 0.258 344 Q C -0.506 175.503 176.000 0.014 0.000 0.936 344 Q CA -0.095 55.725 55.803 0.027 0.000 0.909 344 Q CB 1.912 30.719 28.738 0.115 0.000 1.253 344 Q HN 0.445 nan 8.270 nan 0.000 0.440 345 C N 4.599 123.900 119.300 0.002 0.000 2.415 345 C HA 0.279 4.739 4.460 0.000 0.000 0.369 345 C C -1.205 173.776 174.990 -0.015 0.000 1.279 345 C CA -1.822 57.167 59.018 -0.047 0.000 1.886 345 C CB 0.036 27.691 27.740 -0.142 0.000 2.468 345 C HN 0.735 nan 8.230 nan 0.000 0.553 346 P HA -0.136 nan 4.420 nan 0.000 0.216 346 P C 1.170 178.453 177.300 -0.027 0.000 1.157 346 P CA 2.410 65.502 63.100 -0.014 0.000 0.880 346 P CB 0.051 31.743 31.700 -0.014 0.000 0.791 347 A N -1.434 121.360 122.820 -0.042 0.000 2.235 347 A HA 0.443 4.763 4.320 0.000 0.000 0.208 347 A C 1.029 178.582 177.584 -0.051 0.000 1.172 347 A CA 0.861 52.875 52.037 -0.039 0.000 0.786 347 A CB -1.100 17.873 19.000 -0.044 0.000 0.804 347 A HN 0.366 nan 8.150 nan 0.000 0.479 348 G N -2.961 105.802 108.800 -0.062 0.000 2.539 348 G HA2 0.523 4.483 3.960 0.000 0.000 0.686 348 G HA3 0.523 4.483 3.960 0.000 0.000 0.686 348 G C 0.455 175.224 174.900 -0.217 0.000 1.258 348 G CA -0.211 44.889 45.100 0.001 0.000 0.846 348 G HN 2.405 nan 8.290 nan 0.000 0.647 349 G N -1.450 107.360 108.800 0.017 0.000 2.787 349 G HA2 0.304 4.264 3.960 0.000 0.000 0.685 349 G HA3 0.304 4.264 3.960 0.000 0.000 0.685 349 G C -0.483 174.254 174.900 -0.273 0.000 1.437 349 G CA 0.247 45.117 45.100 -0.385 0.000 0.872 349 G HN 1.679 nan 8.290 nan 0.000 0.566 350 L N -0.160 120.914 121.223 -0.248 0.000 2.279 350 L HA 0.954 5.294 4.340 0.000 0.000 0.262 350 L C 0.432 177.233 176.870 -0.115 0.000 1.019 350 L CA -0.975 53.758 54.840 -0.179 0.000 0.823 350 L CB 1.928 43.872 42.059 -0.191 0.000 1.358 350 L HN 0.974 nan 8.230 nan 0.000 0.432 351 L N -3.031 118.128 121.223 -0.107 0.000 2.389 351 L HA 0.709 5.049 4.340 0.000 0.000 0.249 351 L C 0.343 177.095 176.870 -0.197 0.000 1.083 351 L CA -0.697 54.028 54.840 -0.191 0.000 0.876 351 L CB 0.488 42.426 42.059 -0.201 0.000 1.489 351 L HN 0.458 nan 8.230 nan 0.000 0.412 352 D N 0.106 120.230 120.400 -0.460 0.000 2.077 352 D HA -0.058 4.583 4.640 0.000 0.000 0.197 352 D C 0.032 176.357 176.300 0.042 0.000 0.983 352 D CA 2.164 56.041 54.000 -0.205 0.000 0.841 352 D CB 0.314 40.929 40.800 -0.307 0.000 0.992 352 D HN 0.709 nan 8.370 nan 0.000 0.450 353 K N -1.820 118.578 120.400 -0.003 0.000 2.555 353 K HA 0.545 4.865 4.320 0.000 0.000 0.279 353 K C -2.991 173.603 176.600 -0.009 0.000 0.986 353 K CA -1.867 54.465 56.287 0.074 0.000 0.880 353 K CB 1.459 34.047 32.500 0.147 0.000 1.474 353 K HN -0.291 nan 8.250 nan 0.000 0.433 354 P HA -0.014 nan 4.420 nan 0.000 0.260 354 P C 0.457 177.744 177.300 -0.022 0.000 1.172 354 P CA 1.855 64.938 63.100 -0.027 0.000 0.760 354 P CB 0.396 32.084 31.700 -0.020 0.000 0.773 355 G N 1.595 110.375 108.800 -0.033 0.000 2.194 355 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 355 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 355 G C 0.143 175.018 174.900 -0.041 0.000 0.987 355 G CA -0.334 44.748 45.100 -0.030 0.000 0.635 355 G HN 0.469 nan 8.290 nan 0.000 0.520 356 K N 1.019 121.382 120.400 -0.061 0.000 2.098 356 K HA 0.652 4.972 4.320 0.000 0.000 0.258 356 K C 0.309 176.848 176.600 -0.101 0.000 0.973 356 K CA -0.361 55.874 56.287 -0.086 0.000 0.898 356 K CB 1.453 33.877 32.500 -0.127 0.000 1.057 356 K HN 0.168 nan 8.250 nan 0.000 0.447 357 S N 1.512 117.153 115.700 -0.099 0.000 2.584 357 S HA 0.186 4.656 4.470 0.000 0.000 0.273 357 S C 0.410 174.933 174.600 -0.128 0.000 1.311 357 S CA -0.717 57.425 58.200 -0.096 0.000 1.034 357 S CB 0.690 63.848 63.200 -0.070 0.000 0.939 357 S HN 0.498 nan 8.310 nan 0.000 0.513 358 R N 0.982 121.396 120.500 -0.142 0.000 2.774 358 R HA 0.483 4.823 4.340 0.000 0.000 0.269 358 R C -0.936 175.311 176.300 -0.089 0.000 1.068 358 R CA -0.436 55.559 56.100 -0.174 0.000 1.180 358 R CB -0.113 29.994 30.300 -0.322 0.000 1.077 358 R HN 0.749 nan 8.270 nan 0.000 0.513 359 D N -0.797 119.583 120.400 -0.034 0.000 2.683 359 D HA 0.109 4.749 4.640 0.000 0.000 0.246 359 D C -0.386 175.917 176.300 0.005 0.000 1.238 359 D CA -0.816 53.211 54.000 0.045 0.000 0.759 359 D CB 0.116 40.995 40.800 0.131 0.000 1.349 359 D HN 0.376 nan 8.370 nan 0.000 0.426 360 F N -0.584 119.536 119.950 0.284 0.000 2.216 360 F HA -0.077 4.450 4.527 0.000 0.000 0.300 360 F C 2.011 177.660 175.800 -0.252 0.000 1.085 360 F CA 0.858 58.935 58.000 0.129 0.000 1.326 360 F CB -0.384 38.773 39.000 0.262 0.000 1.027 360 F HN 0.508 nan 8.300 nan 0.000 0.497 361 Y N 0.413 120.297 120.300 -0.694 0.000 2.145 361 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 361 Y C 2.451 178.042 175.900 -0.515 0.000 1.145 361 Y CA 2.075 59.400 58.100 -1.292 0.000 1.148 361 Y CB -0.822 36.901 38.460 -1.228 0.000 0.981 361 Y HN 0.044 nan 8.280 nan 0.000 0.507 362 H N -1.030 117.926 119.070 -0.189 0.000 2.423 362 H HA -0.079 4.477 4.556 0.000 0.000 0.297 362 H C 2.206 177.415 175.328 -0.199 0.000 1.075 362 H CA 1.930 57.878 56.048 -0.165 0.000 1.342 362 H CB -0.382 29.366 29.762 -0.023 0.000 1.395 362 H HN 0.305 nan 8.280 nan 0.000 0.530 363 T N -0.381 114.141 114.554 -0.052 0.000 2.684 363 T HA -0.266 4.084 4.350 0.000 0.000 0.267 363 T C 2.361 176.956 174.700 -0.176 0.000 1.036 363 T CA 1.386 63.436 62.100 -0.084 0.000 1.148 363 T CB -0.765 68.139 68.868 0.061 0.000 0.863 363 T HN 0.564 nan 8.240 nan 0.000 0.436 364 C N 0.576 119.710 119.300 -0.276 0.000 2.432 364 C HA -0.110 4.350 4.460 0.000 0.000 0.277 364 C C 2.367 176.984 174.990 -0.621 0.000 1.249 364 C CA 0.539 59.289 59.018 -0.446 0.000 1.725 364 C CB -1.471 25.928 27.740 -0.568 0.000 2.028 364 C HN 0.659 nan 8.230 nan 0.000 0.477 365 Y N -0.384 119.672 120.300 -0.407 0.000 2.395 365 Y HA -0.022 4.528 4.550 0.000 0.000 0.293 365 Y C 2.843 178.609 175.900 -0.224 0.000 1.123 365 Y CA 1.244 59.084 58.100 -0.433 0.000 1.227 365 Y CB -0.493 37.546 38.460 -0.702 0.000 1.012 365 Y HN 0.394 nan 8.280 nan 0.000 0.552 366 C N -0.163 119.098 119.300 -0.065 0.000 2.466 366 C HA -0.111 4.349 4.460 0.000 0.000 0.278 366 C C 2.623 177.604 174.990 -0.014 0.000 1.288 366 C CA 0.835 59.853 59.018 0.000 0.000 1.722 366 C CB -1.132 26.602 27.740 -0.010 0.000 2.017 366 C HN 0.519 nan 8.230 nan 0.000 0.488 367 L N 0.269 121.442 121.223 -0.083 0.000 2.109 367 L HA -0.099 4.242 4.340 0.000 0.000 0.207 367 L C 2.640 179.493 176.870 -0.029 0.000 1.086 367 L CA 1.235 56.033 54.840 -0.070 0.000 0.760 367 L CB -0.726 41.255 42.059 -0.130 0.000 0.910 367 L HN 0.266 nan 8.230 nan 0.000 0.437 368 S N 0.275 115.942 115.700 -0.055 0.000 2.368 368 S HA -0.141 4.329 4.470 0.000 0.000 0.225 368 S C 2.040 176.753 174.600 0.188 0.000 1.030 368 S CA 1.372 59.599 58.200 0.046 0.000 0.999 368 S CB -0.622 62.501 63.200 -0.128 0.000 0.844 368 S HN 0.607 nan 8.310 nan 0.000 0.459 369 G N 1.492 110.392 108.800 0.167 0.000 2.402 369 G HA2 -0.140 3.821 3.960 0.000 0.000 0.216 369 G HA3 -0.140 3.821 3.960 0.000 0.000 0.216 369 G C 1.381 176.387 174.900 0.177 0.000 1.162 369 G CA 0.739 45.931 45.100 0.155 0.000 0.777 369 G HN 0.395 nan 8.290 nan 0.000 0.539 370 L N 1.217 122.527 121.223 0.144 0.000 2.012 370 L HA -0.045 4.295 4.340 0.000 0.000 0.210 370 L C 2.929 179.893 176.870 0.157 0.000 1.073 370 L CA 2.515 57.439 54.840 0.140 0.000 0.748 370 L CB -0.851 41.260 42.059 0.086 0.000 0.891 370 L HN 0.245 nan 8.230 nan 0.000 0.431 371 S N -0.867 114.936 115.700 0.171 0.000 2.368 371 S HA -0.170 4.300 4.470 0.000 0.000 0.225 371 S C 2.053 176.866 174.600 0.356 0.000 1.030 371 S CA 1.656 60.011 58.200 0.260 0.000 0.999 371 S CB -0.446 62.900 63.200 0.244 0.000 0.844 371 S HN 0.490 nan 8.310 nan 0.000 0.459 372 I N 1.400 122.164 120.570 0.325 0.000 2.315 372 I HA -0.099 4.072 4.170 0.000 0.000 0.248 372 I C 2.752 179.195 176.117 0.544 0.000 1.117 372 I CA 1.038 62.567 61.300 0.382 0.000 1.404 372 I CB -0.472 37.645 38.000 0.194 0.000 1.071 372 I HN 0.381 nan 8.210 nan 0.000 0.419 373 A N -0.070 123.035 122.820 0.474 0.000 2.015 373 A HA -0.211 4.109 4.320 0.000 0.000 0.219 373 A C 2.209 179.935 177.584 0.237 0.000 1.163 373 A CA 1.377 53.708 52.037 0.490 0.000 0.646 373 A CB -0.388 18.875 19.000 0.438 0.000 0.806 373 A HN 0.478 nan 8.150 nan 0.000 0.448 374 Q N -1.252 118.609 119.800 0.102 0.000 2.250 374 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 374 Q C -0.316 175.489 176.000 -0.325 0.000 0.941 374 Q CA 0.623 56.306 55.803 -0.201 0.000 0.872 374 Q CB 0.156 28.620 28.738 -0.457 0.000 0.965 374 Q HN 0.868 nan 8.270 nan 0.000 0.480 375 H N -1.060 118.143 119.070 0.220 0.000 2.505 375 H HA 0.340 4.896 4.556 0.000 0.000 0.338 375 H C -1.565 173.904 175.328 0.235 0.000 1.057 375 H CA -0.709 55.445 56.048 0.177 0.000 1.202 375 H CB 1.112 30.970 29.762 0.160 0.000 1.466 375 H HN 0.020 nan 8.280 nan 0.000 0.499 376 F N 2.237 122.113 119.950 -0.122 0.000 2.508 376 F HA 0.748 5.275 4.527 0.000 0.000 0.325 376 F C -0.246 175.351 175.800 -0.338 0.000 1.090 376 F CA -0.370 57.231 58.000 -0.664 0.000 0.945 376 F CB 1.731 40.105 39.000 -1.043 0.000 1.156 376 F HN 0.634 nan 8.300 nan 0.000 0.463 377 G N 2.235 110.119 108.800 -1.526 0.000 2.768 377 G HA2 0.480 4.440 3.960 0.000 0.000 0.297 377 G HA3 0.480 4.440 3.960 0.000 0.000 0.297 377 G C -2.039 172.326 174.900 -0.891 0.000 1.430 377 G CA -0.744 43.836 45.100 -0.867 0.000 1.030 377 G HN 0.786 nan 8.290 nan 0.000 0.553 378 S N 0.994 116.365 115.700 -0.548 0.000 2.614 378 S HA 0.669 5.139 4.470 0.000 0.000 0.259 378 S C 0.659 175.167 174.600 -0.154 0.000 1.118 378 S CA 1.047 59.067 58.200 -0.300 0.000 1.065 378 S CB 0.217 63.313 63.200 -0.174 0.000 1.121 378 S HN 2.713 nan 8.310 nan 0.000 0.458 379 G N 3.677 112.425 108.800 -0.088 0.000 2.512 379 G HA2 -0.049 3.911 3.960 0.000 0.000 0.254 379 G HA3 -0.049 3.911 3.960 0.000 0.000 0.254 379 G C 0.755 175.655 174.900 -0.000 0.000 1.199 379 G CA -0.075 45.029 45.100 0.006 0.000 0.941 379 G HN 1.860 nan 8.290 nan 0.000 0.569 380 A N -0.838 121.995 122.820 0.022 0.000 2.302 380 A HA 0.635 4.956 4.320 0.000 0.000 0.219 380 A C 1.031 178.626 177.584 0.018 0.000 1.243 380 A CA 1.377 53.425 52.037 0.019 0.000 0.856 380 A CB -0.156 18.861 19.000 0.028 0.000 0.893 380 A HN 0.812 nan 8.150 nan 0.000 0.491 381 M N 1.392 121.002 119.600 0.016 0.000 2.146 381 M HA 0.405 4.886 4.480 0.000 0.000 0.352 381 M C -0.979 175.346 176.300 0.041 0.000 1.343 381 M CA -0.033 55.300 55.300 0.056 0.000 1.115 381 M CB 0.526 33.201 32.600 0.126 0.000 1.657 381 M HN 0.081 nan 8.290 nan 0.000 0.471 382 L N 3.939 125.209 121.223 0.078 0.000 2.370 382 L HA 0.547 4.887 4.340 0.000 0.000 0.266 382 L C -1.188 175.783 176.870 0.169 0.000 1.002 382 L CA -0.622 54.265 54.840 0.079 0.000 0.818 382 L CB 1.821 43.898 42.059 0.030 0.000 1.325 382 L HN 0.740 nan 8.230 nan 0.000 0.418 383 H N 0.678 119.775 119.070 0.046 0.000 3.235 383 H HA 0.423 4.979 4.556 0.000 0.000 0.324 383 H C -1.509 173.772 175.328 -0.079 0.000 1.059 383 H CA -0.335 55.674 56.048 -0.066 0.000 1.497 383 H CB 1.042 30.662 29.762 -0.236 0.000 1.986 383 H HN 0.497 nan 8.280 nan 0.000 0.444 384 D N 3.183 123.309 120.400 -0.457 0.000 2.217 384 D HA 0.463 5.103 4.640 0.000 0.000 0.248 384 D C -0.413 175.644 176.300 -0.406 0.000 1.008 384 D CA -0.425 53.386 54.000 -0.315 0.000 0.914 384 D CB 2.448 43.158 40.800 -0.150 0.000 1.182 384 D HN 0.241 nan 8.370 nan 0.000 0.451 385 V N 1.802 121.568 119.914 -0.247 0.000 2.538 385 V HA 0.124 4.244 4.120 0.000 0.000 0.265 385 V C -0.421 175.595 176.094 -0.131 0.000 0.977 385 V CA -0.684 61.520 62.300 -0.161 0.000 0.852 385 V CB 1.520 33.297 31.823 -0.077 0.000 1.058 385 V HN 0.271 nan 8.190 nan 0.000 0.462 386 V N 5.334 125.175 119.914 -0.122 0.000 2.304 386 V HA 0.340 4.460 4.120 0.000 0.000 0.262 386 V C 0.182 176.244 176.094 -0.054 0.000 1.061 386 V CA -0.402 61.843 62.300 -0.091 0.000 0.872 386 V CB 1.277 33.052 31.823 -0.080 0.000 1.077 386 V HN 0.623 nan 8.190 nan 0.000 0.480 387 L N 5.492 126.692 121.223 -0.037 0.000 2.456 387 L HA 0.679 5.019 4.340 0.000 0.000 0.272 387 L C 0.954 177.814 176.870 -0.015 0.000 1.189 387 L CA 2.111 56.936 54.840 -0.026 0.000 0.846 387 L CB 0.390 42.439 42.059 -0.018 0.000 1.111 387 L HN 0.929 nan 8.230 nan 0.000 0.475 388 G N 2.555 111.348 108.800 -0.012 0.000 2.568 388 G HA2 -0.129 3.831 3.960 0.000 0.000 0.222 388 G HA3 -0.129 3.831 3.960 0.000 0.000 0.222 388 G C -0.354 174.551 174.900 0.008 0.000 1.321 388 G CA -0.386 44.718 45.100 0.005 0.000 0.893 388 G HN 1.538 nan 8.290 nan 0.000 0.569 389 V N -1.336 118.591 119.914 0.021 0.000 2.740 389 V HA 0.458 4.578 4.120 0.000 0.000 0.303 389 V C -0.416 175.683 176.094 0.009 0.000 1.054 389 V CA 0.085 62.397 62.300 0.020 0.000 1.106 389 V CB 0.868 32.708 31.823 0.028 0.000 0.957 389 V HN 0.592 nan 8.190 nan 0.000 0.486 390 P HA -0.129 nan 4.420 nan 0.000 0.217 390 P C 1.255 178.558 177.300 0.005 0.000 1.148 390 P CA 1.432 64.531 63.100 -0.001 0.000 0.828 390 P CB 0.150 31.849 31.700 -0.002 0.000 0.783 391 E N -1.168 119.037 120.200 0.008 0.000 2.401 391 E HA -0.137 4.214 4.350 0.000 0.000 0.199 391 E C 1.549 178.158 176.600 0.015 0.000 1.023 391 E CA 0.628 57.032 56.400 0.007 0.000 0.859 391 E CB -0.982 28.720 29.700 0.003 0.000 0.780 391 E HN 0.267 nan 8.360 nan 0.000 0.523 392 N N 0.684 119.395 118.700 0.018 0.000 2.309 392 N HA -0.044 4.696 4.740 0.000 0.000 0.182 392 N C 0.118 175.646 175.510 0.030 0.000 1.018 392 N CA 0.841 53.906 53.050 0.026 0.000 0.876 392 N CB -0.334 38.165 38.487 0.020 0.000 0.972 392 N HN 0.135 nan 8.380 nan 0.000 0.434 393 A N 1.074 123.909 122.820 0.026 0.000 2.566 393 A HA 0.180 4.500 4.320 0.000 0.000 0.245 393 A C 0.338 177.977 177.584 0.093 0.000 1.056 393 A CA 0.237 52.305 52.037 0.051 0.000 0.757 393 A CB -0.238 18.800 19.000 0.063 0.000 0.979 393 A HN 0.238 nan 8.150 nan 0.000 0.508 394 L N 1.764 123.080 121.223 0.154 0.000 2.376 394 L HA 0.349 4.690 4.340 0.000 0.000 0.267 394 L C 0.447 177.427 176.870 0.183 0.000 1.035 394 L CA -1.125 53.800 54.840 0.142 0.000 0.800 394 L CB 0.642 42.772 42.059 0.117 0.000 1.290 394 L HN 0.619 nan 8.230 nan 0.000 0.462 395 Q N 1.809 121.645 119.800 0.059 0.000 2.373 395 Q HA 0.254 4.594 4.340 0.000 0.000 0.255 395 Q C -2.231 173.752 176.000 -0.029 0.000 0.980 395 Q CA -1.685 54.111 55.803 -0.013 0.000 0.882 395 Q CB 0.526 29.246 28.738 -0.030 0.000 1.249 395 Q HN 0.240 nan 8.270 nan 0.000 0.438 396 P HA 0.072 nan 4.420 nan 0.000 0.274 396 P C -0.471 176.871 177.300 0.069 0.000 1.237 396 P CA -0.154 62.881 63.100 -0.108 0.000 0.793 396 P CB 0.912 32.473 31.700 -0.232 0.000 0.977 397 T N 0.268 114.920 114.554 0.165 0.000 2.893 397 T HA 0.198 4.548 4.350 0.000 0.000 0.291 397 T C -0.736 174.138 174.700 0.290 0.000 1.028 397 T CA -0.493 61.764 62.100 0.262 0.000 0.995 397 T CB 0.381 69.438 68.868 0.313 0.000 1.051 397 T HN 0.370 nan 8.240 nan 0.000 0.470 398 H N 5.707 124.937 119.070 0.267 0.000 2.767 398 H HA 0.238 4.794 4.556 0.000 0.000 0.316 398 H C -1.591 173.946 175.328 0.347 0.000 1.059 398 H CA -1.764 54.460 56.048 0.292 0.000 1.461 398 H CB 1.893 31.864 29.762 0.349 0.000 1.475 398 H HN 0.433 nan 8.280 nan 0.000 0.531 399 P HA -0.147 nan 4.420 nan 0.000 0.218 399 P C 1.430 179.060 177.300 0.550 0.000 1.149 399 P CA 0.651 63.952 63.100 0.336 0.000 0.817 399 P CB 0.625 32.352 31.700 0.044 0.000 0.785 400 V N -1.223 119.038 119.914 0.578 0.000 2.302 400 V HA -0.163 3.957 4.120 0.000 0.000 0.243 400 V C 2.369 178.696 176.094 0.389 0.000 1.036 400 V CA 1.729 64.214 62.300 0.308 0.000 1.020 400 V CB -1.385 30.395 31.823 -0.072 0.000 0.657 400 V HN -0.022 nan 8.190 nan 0.000 0.453 401 Y N -0.686 119.954 120.300 0.567 0.000 2.510 401 Y HA 0.257 4.807 4.550 0.000 0.000 0.273 401 Y C 1.404 177.547 175.900 0.404 0.000 1.119 401 Y CA 0.207 58.570 58.100 0.437 0.000 1.286 401 Y CB -0.157 38.358 38.460 0.091 0.000 1.061 401 Y HN 0.372 nan 8.280 nan 0.000 0.542 402 N N 1.039 120.054 118.700 0.525 0.000 2.738 402 N HA -0.205 4.536 4.740 0.000 0.000 0.249 402 N C -0.904 174.563 175.510 -0.071 0.000 1.047 402 N CA 0.965 54.115 53.050 0.167 0.000 0.707 402 N CB -1.449 36.898 38.487 -0.232 0.000 0.937 402 N HN 0.645 nan 8.380 nan 0.000 0.545 403 I N -4.183 116.508 120.570 0.202 0.000 2.994 403 I HA 0.735 4.906 4.170 0.000 0.000 0.306 403 I C 0.996 177.297 176.117 0.307 0.000 1.195 403 I CA -0.943 60.491 61.300 0.223 0.000 1.001 403 I CB 1.673 39.767 38.000 0.156 0.000 1.244 403 I HN 0.012 nan 8.210 nan 0.000 0.437 404 G N 3.077 112.036 108.800 0.266 0.000 2.464 404 G HA2 0.222 4.182 3.960 0.000 0.000 0.231 404 G HA3 0.222 4.182 3.960 0.000 0.000 0.231 404 G C -2.033 172.991 174.900 0.207 0.000 1.267 404 G CA -0.555 44.664 45.100 0.199 0.000 0.863 404 G HN 0.621 nan 8.290 nan 0.000 0.559 405 P HA -0.085 nan 4.420 nan 0.000 0.217 405 P C 1.579 178.977 177.300 0.163 0.000 1.150 405 P CA 1.417 64.671 63.100 0.258 0.000 0.832 405 P CB 0.177 31.989 31.700 0.187 0.000 0.787 406 D N 0.173 120.638 120.400 0.108 0.000 2.097 406 D HA -0.202 4.438 4.640 0.000 0.000 0.195 406 D C 1.474 177.820 176.300 0.076 0.000 0.989 406 D CA 1.436 55.483 54.000 0.078 0.000 0.827 406 D CB -0.900 39.931 40.800 0.053 0.000 0.966 406 D HN 0.065 nan 8.370 nan 0.000 0.456 407 K N 0.690 121.137 120.400 0.078 0.000 2.103 407 K HA -0.051 4.269 4.320 0.000 0.000 0.207 407 K C 2.497 179.123 176.600 0.043 0.000 1.048 407 K CA 0.439 56.770 56.287 0.073 0.000 0.930 407 K CB -0.799 31.746 32.500 0.075 0.000 0.716 407 K HN 0.214 nan 8.250 nan 0.000 0.444 408 V N 1.915 121.836 119.914 0.010 0.000 2.261 408 V HA -0.231 3.889 4.120 0.000 0.000 0.246 408 V C 2.417 178.477 176.094 -0.056 0.000 1.047 408 V CA 1.602 63.833 62.300 -0.115 0.000 1.015 408 V CB -0.431 31.289 31.823 -0.171 0.000 0.642 408 V HN 0.166 nan 8.190 nan 0.000 0.446 409 I N -0.388 120.198 120.570 0.026 0.000 2.163 409 I HA -0.338 3.832 4.170 0.000 0.000 0.243 409 I C 2.676 178.808 176.117 0.025 0.000 1.085 409 I CA 2.010 63.333 61.300 0.039 0.000 1.347 409 I CB -0.506 37.533 38.000 0.065 0.000 1.044 409 I HN 0.380 nan 8.210 nan 0.000 0.408 410 Q N 0.911 120.737 119.800 0.042 0.000 2.030 410 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 410 Q C 2.362 178.353 176.000 -0.014 0.000 0.986 410 Q CA 2.278 58.115 55.803 0.058 0.000 0.843 410 Q CB -0.146 28.659 28.738 0.112 0.000 0.904 410 Q HN 0.573 nan 8.270 nan 0.000 0.420 411 A N 0.275 123.074 122.820 -0.034 0.000 1.858 411 A HA -0.208 4.112 4.320 0.000 0.000 0.216 411 A C 2.270 179.802 177.584 -0.087 0.000 1.190 411 A CA 2.296 54.197 52.037 -0.227 0.000 0.617 411 A CB -1.295 17.707 19.000 0.003 0.000 0.827 411 A HN 0.685 nan 8.150 nan 0.000 0.443 412 T N -3.231 111.315 114.554 -0.013 0.000 2.833 412 T HA -0.125 4.226 4.350 0.000 0.000 0.269 412 T C 1.773 176.493 174.700 0.032 0.000 1.054 412 T CA 2.056 64.182 62.100 0.043 0.000 1.135 412 T CB -0.981 67.888 68.868 0.002 0.000 0.869 412 T HN 0.330 nan 8.240 nan 0.000 0.466 413 T N 0.764 115.315 114.554 -0.006 0.000 2.708 413 T HA -0.046 4.304 4.350 0.000 0.000 0.266 413 T C 1.436 176.098 174.700 -0.064 0.000 1.037 413 T CA 1.439 63.531 62.100 -0.013 0.000 1.146 413 T CB -0.651 68.219 68.868 0.003 0.000 0.865 413 T HN 0.539 nan 8.240 nan 0.000 0.435 414 Y N 1.080 121.207 120.300 -0.288 0.000 2.097 414 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 414 Y C 1.834 177.491 175.900 -0.405 0.000 1.152 414 Y CA 1.432 59.259 58.100 -0.455 0.000 1.136 414 Y CB -0.613 37.282 38.460 -0.942 0.000 0.975 414 Y HN 0.237 nan 8.280 nan 0.000 0.498 415 F N -0.602 119.287 119.950 -0.102 0.000 2.407 415 F HA -0.114 4.414 4.527 0.000 0.000 0.299 415 F C 2.029 177.765 175.800 -0.107 0.000 1.097 415 F CA 0.514 58.451 58.000 -0.105 0.000 1.422 415 F CB -0.279 38.703 39.000 -0.030 0.000 1.067 415 F HN 0.045 nan 8.300 nan 0.000 0.539 416 L N -0.370 120.889 121.223 0.059 0.000 2.376 416 L HA -0.169 4.171 4.340 0.000 0.000 0.219 416 L C 1.843 178.700 176.870 -0.022 0.000 1.133 416 L CA 0.998 55.858 54.840 0.032 0.000 0.816 416 L CB -0.428 41.647 42.059 0.026 0.000 0.933 416 L HN 0.198 nan 8.230 nan 0.000 0.449 417 Q N -0.311 119.427 119.800 -0.103 0.000 2.444 417 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 417 Q C -0.072 175.858 176.000 -0.115 0.000 0.948 417 Q CA 0.480 56.204 55.803 -0.131 0.000 0.946 417 Q CB 0.324 28.930 28.738 -0.219 0.000 1.027 417 Q HN 0.392 nan 8.270 nan 0.000 0.513 418 K N 1.148 121.506 120.400 -0.070 0.000 2.221 418 K HA 0.432 4.752 4.320 0.000 0.000 0.243 418 K C -2.542 174.071 176.600 0.021 0.000 0.968 418 K CA -2.050 54.223 56.287 -0.022 0.000 0.846 418 K CB 1.413 33.928 32.500 0.023 0.000 1.141 418 K HN -0.140 nan 8.250 nan 0.000 0.434 419 P HA 0.135 nan 4.420 nan 0.000 0.282 419 P C -0.445 176.897 177.300 0.069 0.000 1.259 419 P CA -0.548 62.577 63.100 0.041 0.000 0.826 419 P CB 0.858 32.572 31.700 0.024 0.000 1.064 420 V N 3.698 123.676 119.914 0.106 0.000 2.479 420 V HA 0.062 4.182 4.120 0.000 0.000 0.281 420 V C -1.862 174.304 176.094 0.120 0.000 1.031 420 V CA -1.138 61.241 62.300 0.132 0.000 1.038 420 V CB -0.282 31.683 31.823 0.237 0.000 0.981 420 V HN 0.565 nan 8.190 nan 0.000 0.478 421 P HA -0.021 nan 4.420 nan 0.000 0.252 421 P C 0.971 178.298 177.300 0.046 0.000 1.147 421 P CA 1.622 64.740 63.100 0.029 0.000 0.779 421 P CB -0.047 31.642 31.700 -0.019 0.000 0.733 422 G N 2.163 110.994 108.800 0.051 0.000 2.233 422 G HA2 -0.281 3.679 3.960 0.000 0.000 0.270 422 G HA3 -0.281 3.679 3.960 0.000 0.000 0.270 422 G C -0.241 174.754 174.900 0.159 0.000 1.011 422 G CA -0.207 44.929 45.100 0.061 0.000 0.762 422 G HN 0.530 nan 8.290 nan 0.000 0.511 423 F N 0.859 120.796 119.950 -0.021 0.000 2.561 423 F HA 0.569 5.096 4.527 0.000 0.000 0.313 423 F C 0.374 176.175 175.800 0.002 0.000 1.126 423 F CA -0.673 57.324 58.000 -0.006 0.000 0.918 423 F CB 1.309 40.310 39.000 0.003 0.000 1.199 423 F HN 0.289 nan 8.300 nan 0.000 0.444 424 E N 0.000 119.776 120.200 -0.706 0.000 2.725 424 E HA 0.000 4.350 4.350 0.000 0.000 0.291 424 E CA 0.000 56.075 56.400 -0.541 0.000 0.976 424 E CB 0.000 29.306 29.700 -0.656 0.000 0.812 424 E HN 0.000 nan 8.360 nan 0.000 0.440