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 2zcn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKDKIIDNAI TLFSEKGYDG TTLDDISKSV NIKKASLYYH YDNKEEIYRK DATA SEQUENCE SVENCFNYFI DFLLRXXDDN YSIDGLYQFL FKFIFDVDER YIKLYVQLSS DATA SEQUENCE APEALNSEIK HHLQEINTTL HDELIKYYDP THIALDKEDF INLILLFLET DATA SEQUENCE WYFRASFSQK FGIIEDSKNR FKDQVYSLLN VFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 K N 0.618 120.855 120.400 -0.271 0.000 2.103 2 K HA -0.159 4.161 4.320 0.001 0.000 0.207 2 K C 0.648 177.273 176.600 0.042 0.000 1.048 2 K CA 2.295 58.501 56.287 -0.135 0.000 0.930 2 K CB -0.090 32.372 32.500 -0.065 0.000 0.716 2 K HN 0.435 nan 8.250 nan 0.000 0.444 3 D N 0.445 120.856 120.400 0.018 0.000 2.194 3 D HA -0.078 4.563 4.640 0.001 0.000 0.204 3 D C 1.598 177.905 176.300 0.012 0.000 0.964 3 D CA 0.978 55.000 54.000 0.037 0.000 0.846 3 D CB 0.101 40.922 40.800 0.036 0.000 0.962 3 D HN 0.289 nan 8.370 nan 0.000 0.490 4 K N 0.357 120.749 120.400 -0.014 0.000 2.097 4 K HA 0.007 4.328 4.320 0.001 0.000 0.205 4 K C 2.244 178.820 176.600 -0.041 0.000 1.050 4 K CA 0.488 56.758 56.287 -0.029 0.000 0.938 4 K CB 0.120 32.598 32.500 -0.036 0.000 0.718 4 K HN 0.137 nan 8.250 nan 0.000 0.442 5 I N 1.185 121.737 120.570 -0.030 0.000 2.179 5 I HA -0.283 3.887 4.170 0.001 0.000 0.242 5 I C 2.122 178.196 176.117 -0.072 0.000 1.088 5 I CA 0.962 62.240 61.300 -0.036 0.000 1.357 5 I CB -0.208 37.825 38.000 0.054 0.000 1.051 5 I HN 0.100 nan 8.210 nan 0.000 0.409 6 I N 0.536 121.086 120.570 -0.032 0.000 2.252 6 I HA -0.284 3.886 4.170 0.001 0.000 0.245 6 I C 2.304 178.385 176.117 -0.060 0.000 1.102 6 I CA 1.654 62.928 61.300 -0.044 0.000 1.385 6 I CB -1.407 36.604 38.000 0.018 0.000 1.064 6 I HN 0.304 nan 8.210 nan 0.000 0.414 7 D N 1.302 121.673 120.400 -0.047 0.000 2.092 7 D HA -0.213 4.427 4.640 0.001 0.000 0.193 7 D C 1.901 178.126 176.300 -0.126 0.000 0.994 7 D CA 1.580 55.537 54.000 -0.071 0.000 0.828 7 D CB -0.091 40.686 40.800 -0.040 0.000 0.963 7 D HN 0.222 nan 8.370 nan 0.000 0.450 8 N N -0.283 118.342 118.700 -0.125 0.000 2.244 8 N HA -0.091 4.649 4.740 0.001 0.000 0.183 8 N C 1.713 177.081 175.510 -0.236 0.000 1.016 8 N CA 1.047 54.001 53.050 -0.159 0.000 0.866 8 N CB -0.158 38.248 38.487 -0.134 0.000 0.980 8 N HN 0.261 nan 8.380 nan 0.000 0.430 9 A N 1.458 124.117 122.820 -0.269 0.000 1.930 9 A HA -0.049 4.271 4.320 0.001 0.000 0.217 9 A C 2.263 179.597 177.584 -0.417 0.000 1.175 9 A CA 0.729 52.473 52.037 -0.488 0.000 0.627 9 A CB -0.550 18.194 19.000 -0.427 0.000 0.815 9 A HN 0.152 nan 8.150 nan 0.000 0.443 10 I N -0.343 120.117 120.570 -0.184 0.000 2.208 10 I HA -0.254 3.917 4.170 0.001 0.000 0.245 10 I C 2.608 178.612 176.117 -0.189 0.000 1.097 10 I CA 1.777 62.999 61.300 -0.131 0.000 1.363 10 I CB -0.481 37.336 38.000 -0.305 0.000 1.051 10 I HN 0.266 nan 8.210 nan 0.000 0.413 11 T N 1.152 115.567 114.554 -0.232 0.000 2.674 11 T HA -0.157 4.193 4.350 0.001 0.000 0.265 11 T C 1.916 176.505 174.700 -0.185 0.000 1.039 11 T CA 1.381 63.358 62.100 -0.206 0.000 1.150 11 T CB -0.361 68.395 68.868 -0.187 0.000 0.864 11 T HN 0.228 nan 8.240 nan 0.000 0.427 12 L N -0.291 120.783 121.223 -0.248 0.000 2.046 12 L HA -0.052 4.288 4.340 0.001 0.000 0.208 12 L C 2.392 179.171 176.870 -0.151 0.000 1.077 12 L CA 1.277 55.965 54.840 -0.254 0.000 0.747 12 L CB -0.624 41.208 42.059 -0.379 0.000 0.896 12 L HN 0.185 nan 8.230 nan 0.000 0.432 13 F N 0.296 120.215 119.950 -0.052 0.000 2.171 13 F HA -0.227 4.301 4.527 0.001 0.000 0.300 13 F C 3.003 178.786 175.800 -0.028 0.000 1.090 13 F CA 1.315 59.318 58.000 0.006 0.000 1.293 13 F CB -1.277 37.799 39.000 0.126 0.000 1.013 13 F HN 0.184 nan 8.300 nan 0.000 0.486 14 S N -0.279 115.484 115.700 0.105 0.000 2.383 14 S HA -0.181 4.289 4.470 0.001 0.000 0.227 14 S C 1.764 176.330 174.600 -0.056 0.000 1.026 14 S CA 1.401 59.599 58.200 -0.004 0.000 0.981 14 S CB -0.623 62.520 63.200 -0.095 0.000 0.818 14 S HN 0.535 nan 8.310 nan 0.000 0.472 15 E N 1.338 121.494 120.200 -0.075 0.000 2.076 15 E HA 0.029 4.379 4.350 0.001 0.000 0.190 15 E C 1.781 178.329 176.600 -0.086 0.000 0.979 15 E CA 0.931 57.266 56.400 -0.107 0.000 0.807 15 E CB -0.020 29.609 29.700 -0.119 0.000 0.761 15 E HN 0.600 nan 8.360 nan 0.000 0.454 16 K N -0.097 120.277 120.400 -0.043 0.000 2.374 16 K HA 0.231 4.551 4.320 0.001 0.000 0.202 16 K C 0.326 176.931 176.600 0.008 0.000 1.040 16 K CA 0.297 56.564 56.287 -0.033 0.000 1.085 16 K CB 1.688 34.162 32.500 -0.044 0.000 0.873 16 K HN 0.153 nan 8.250 nan 0.000 0.539 17 G N 1.343 110.183 108.800 0.067 0.000 2.781 17 G HA2 -0.351 3.609 3.960 0.001 0.000 0.683 17 G HA3 -0.351 3.609 3.960 0.001 0.000 0.683 17 G C 0.039 175.031 174.900 0.154 0.000 1.390 17 G CA -0.120 45.032 45.100 0.087 0.000 0.850 17 G HN 0.153 nan 8.290 nan 0.000 0.557 18 Y N 0.530 120.754 120.300 -0.127 0.000 2.070 18 Y HA -0.130 4.420 4.550 -0.001 0.000 0.280 18 Y C 2.605 178.447 175.900 -0.096 0.000 1.148 18 Y CA 2.819 60.739 58.100 -0.301 0.000 1.125 18 Y CB -0.129 37.865 38.460 -0.777 0.000 0.975 18 Y HN 0.567 nan 8.280 nan 0.000 0.492 19 D N -0.682 119.607 120.400 -0.185 0.000 2.178 19 D HA -0.095 4.546 4.640 0.001 0.000 0.202 19 D C 2.159 178.364 176.300 -0.158 0.000 0.974 19 D CA 1.405 55.272 54.000 -0.222 0.000 0.841 19 D CB -0.574 40.185 40.800 -0.069 0.000 0.953 19 D HN 0.541 nan 8.370 nan 0.000 0.478 20 G N -0.237 108.509 108.800 -0.089 0.000 2.712 20 G HA2 -0.060 3.900 3.960 0.001 0.000 0.212 20 G HA3 -0.060 3.900 3.960 0.001 0.000 0.212 20 G C 0.654 175.511 174.900 -0.073 0.000 1.142 20 G CA 0.226 45.285 45.100 -0.068 0.000 0.789 20 G HN 0.110 nan 8.290 nan 0.000 0.535 21 T N 1.202 115.715 114.554 -0.068 0.000 2.799 21 T HA 0.491 4.841 4.350 0.001 0.000 0.286 21 T C 0.392 175.025 174.700 -0.112 0.000 0.973 21 T CA -0.202 61.851 62.100 -0.079 0.000 1.035 21 T CB 1.527 70.382 68.868 -0.022 0.000 0.932 21 T HN 0.243 nan 8.240 nan 0.000 0.469 22 T N 0.825 115.310 114.554 -0.114 0.000 2.950 22 T HA 0.520 4.870 4.350 0.001 0.000 0.288 22 T C 1.479 176.119 174.700 -0.101 0.000 1.035 22 T CA -1.053 60.989 62.100 -0.097 0.000 1.028 22 T CB 0.837 69.661 68.868 -0.074 0.000 1.109 22 T HN 0.362 nan 8.240 nan 0.000 0.514 23 L N 0.444 121.621 121.223 -0.076 0.000 2.131 23 L HA -0.045 4.295 4.340 0.001 0.000 0.210 23 L C 2.641 179.451 176.870 -0.100 0.000 1.092 23 L CA 1.533 56.316 54.840 -0.095 0.000 0.759 23 L CB -0.524 41.480 42.059 -0.092 0.000 0.903 23 L HN 0.818 nan 8.230 nan 0.000 0.435 24 D N 0.393 120.750 120.400 -0.071 0.000 2.097 24 D HA -0.227 4.414 4.640 0.001 0.000 0.195 24 D C 1.689 177.943 176.300 -0.078 0.000 0.989 24 D CA 1.497 55.461 54.000 -0.060 0.000 0.827 24 D CB 0.018 40.794 40.800 -0.040 0.000 0.966 24 D HN 0.207 nan 8.370 nan 0.000 0.456 25 D N -0.088 120.255 120.400 -0.094 0.000 2.117 25 D HA -0.111 4.530 4.640 0.001 0.000 0.197 25 D C 2.314 178.532 176.300 -0.136 0.000 0.987 25 D CA 0.595 54.527 54.000 -0.112 0.000 0.829 25 D CB -0.217 40.502 40.800 -0.134 0.000 0.961 25 D HN 0.386 nan 8.370 nan 0.000 0.460 26 I N 1.060 121.534 120.570 -0.160 0.000 2.252 26 I HA -0.235 3.936 4.170 0.001 0.000 0.245 26 I C 2.486 178.528 176.117 -0.125 0.000 1.102 26 I CA 1.083 62.276 61.300 -0.178 0.000 1.385 26 I CB -0.190 37.685 38.000 -0.208 0.000 1.064 26 I HN -0.004 nan 8.210 nan 0.000 0.414 27 S N 0.782 116.421 115.700 -0.102 0.000 2.402 27 S HA -0.229 4.242 4.470 0.001 0.000 0.229 27 S C 2.028 176.592 174.600 -0.061 0.000 1.021 27 S CA 1.061 59.218 58.200 -0.072 0.000 0.974 27 S CB -0.399 62.761 63.200 -0.067 0.000 0.800 27 S HN 0.415 nan 8.310 nan 0.000 0.484 28 K N 1.776 122.136 120.400 -0.067 0.000 2.097 28 K HA -0.108 4.213 4.320 0.001 0.000 0.206 28 K C 2.271 178.832 176.600 -0.064 0.000 1.049 28 K CA 1.599 57.851 56.287 -0.058 0.000 0.933 28 K CB -0.431 32.034 32.500 -0.058 0.000 0.717 28 K HN 0.560 nan 8.250 nan 0.000 0.442 29 S N -0.261 115.389 115.700 -0.083 0.000 2.453 29 S HA -0.067 4.403 4.470 0.001 0.000 0.231 29 S C 1.630 176.185 174.600 -0.075 0.000 1.005 29 S CA 0.828 58.975 58.200 -0.088 0.000 0.949 29 S CB 0.423 63.551 63.200 -0.119 0.000 0.774 29 S HN 0.174 nan 8.310 nan 0.000 0.510 30 V N 1.908 121.782 119.914 -0.067 0.000 3.483 30 V HA 0.282 4.402 4.120 0.001 0.000 0.301 30 V C -0.362 175.710 176.094 -0.037 0.000 1.389 30 V CA -0.219 62.049 62.300 -0.053 0.000 1.101 30 V CB -1.248 30.544 31.823 -0.053 0.000 0.971 30 V HN 0.575 nan 8.190 nan 0.000 0.434 31 N N 2.160 120.838 118.700 -0.037 0.000 2.727 31 N HA -0.182 4.558 4.740 0.001 0.000 0.251 31 N C -0.318 175.182 175.510 -0.017 0.000 1.040 31 N CA 1.472 54.506 53.050 -0.027 0.000 0.712 31 N CB -1.122 37.350 38.487 -0.025 0.000 0.912 31 N HN 0.824 nan 8.380 nan 0.000 0.545 32 I N -4.025 116.536 120.570 -0.015 0.000 3.074 32 I HA 0.587 4.758 4.170 0.001 0.000 0.310 32 I C -0.105 176.012 176.117 -0.000 0.000 1.153 32 I CA -1.163 60.137 61.300 -0.000 0.000 0.993 32 I CB 1.906 39.915 38.000 0.015 0.000 1.237 32 I HN -0.359 nan 8.210 nan 0.000 0.443 33 K N 2.216 122.624 120.400 0.013 0.000 2.126 33 K HA 0.326 4.647 4.320 0.001 0.000 0.257 33 K C 0.538 177.151 176.600 0.022 0.000 1.007 33 K CA -0.395 55.904 56.287 0.019 0.000 0.928 33 K CB 1.265 33.785 32.500 0.033 0.000 1.013 33 K HN 0.624 nan 8.250 nan 0.000 0.473 34 K N 0.879 121.291 120.400 0.021 0.000 2.152 34 K HA -0.168 4.152 4.320 0.001 0.000 0.206 34 K C 1.849 178.482 176.600 0.055 0.000 1.048 34 K CA 1.486 57.757 56.287 -0.026 0.000 0.933 34 K CB -0.089 32.419 32.500 0.013 0.000 0.721 34 K HN 0.620 nan 8.250 nan 0.000 0.447 35 A N 1.089 124.009 122.820 0.167 0.000 1.917 35 A HA -0.206 4.114 4.320 0.001 0.000 0.219 35 A C 2.181 179.883 177.584 0.197 0.000 1.182 35 A CA 2.052 54.230 52.037 0.235 0.000 0.633 35 A CB -0.546 18.541 19.000 0.145 0.000 0.819 35 A HN 0.196 nan 8.150 nan 0.000 0.448 36 S N -0.835 114.940 115.700 0.125 0.000 2.428 36 S HA -0.065 4.406 4.470 0.001 0.000 0.230 36 S C 1.759 176.490 174.600 0.218 0.000 1.014 36 S CA 1.105 59.385 58.200 0.134 0.000 0.957 36 S CB -0.289 62.967 63.200 0.094 0.000 0.784 36 S HN 0.454 nan 8.310 nan 0.000 0.499 37 L N 0.857 122.153 121.223 0.121 0.000 2.056 37 L HA 0.016 4.356 4.340 0.001 0.000 0.207 37 L C 1.687 178.643 176.870 0.143 0.000 1.078 37 L CA 1.727 56.630 54.840 0.106 0.000 0.749 37 L CB -0.894 41.083 42.059 -0.137 0.000 0.901 37 L HN 0.347 nan 8.230 nan 0.000 0.433 38 Y N -2.528 117.883 120.300 0.184 0.000 2.421 38 Y HA -0.305 4.245 4.550 0.000 0.000 0.292 38 Y C 2.341 178.275 175.900 0.057 0.000 1.136 38 Y CA 1.265 59.439 58.100 0.124 0.000 1.255 38 Y CB -0.363 38.147 38.460 0.082 0.000 0.991 38 Y HN 0.288 nan 8.280 nan 0.000 0.552 39 Y N -0.068 120.267 120.300 0.059 0.000 2.333 39 Y HA -0.273 4.278 4.550 0.001 0.000 0.290 39 Y C 2.042 177.769 175.900 -0.289 0.000 1.144 39 Y CA 1.662 59.663 58.100 -0.164 0.000 1.228 39 Y CB -0.289 37.968 38.460 -0.338 0.000 0.985 39 Y HN 0.213 nan 8.280 nan 0.000 0.542 40 H N -2.876 116.245 119.070 0.086 0.000 2.557 40 H HA 0.171 4.727 4.556 0.000 0.000 0.281 40 H C -0.601 174.377 175.328 -0.582 0.000 0.990 40 H CA 0.553 56.453 56.048 -0.247 0.000 1.278 40 H CB 0.315 29.909 29.762 -0.279 0.000 1.451 40 H HN 0.135 nan 8.280 nan 0.000 0.516 41 Y N 0.138 120.568 120.300 0.217 0.000 2.492 41 Y HA 0.177 4.727 4.550 0.000 0.000 0.346 41 Y C 0.464 176.489 175.900 0.209 0.000 0.997 41 Y CA -1.057 57.144 58.100 0.169 0.000 1.025 41 Y CB 1.643 40.191 38.460 0.147 0.000 1.263 41 Y HN -0.180 nan 8.280 nan 0.000 0.454 42 D N 0.898 121.499 120.400 0.335 0.000 2.249 42 D HA -0.004 4.637 4.640 0.001 0.000 0.205 42 D C -0.141 176.370 176.300 0.352 0.000 0.962 42 D CA 1.318 55.499 54.000 0.301 0.000 0.860 42 D CB 0.151 41.056 40.800 0.175 0.000 0.955 42 D HN 0.742 nan 8.370 nan 0.000 0.505 43 N N -2.038 116.847 118.700 0.308 0.000 3.179 43 N HA 0.064 4.804 4.740 0.001 0.000 0.250 43 N C 0.032 175.673 175.510 0.218 0.000 1.507 43 N CA -0.744 52.464 53.050 0.262 0.000 0.883 43 N CB 1.402 40.014 38.487 0.208 0.000 1.435 43 N HN -0.326 nan 8.380 nan 0.000 0.532 44 K N -0.383 120.134 120.400 0.194 0.000 2.148 44 K HA -0.075 4.245 4.320 0.001 0.000 0.204 44 K C 1.232 178.042 176.600 0.350 0.000 1.050 44 K CA 1.318 57.738 56.287 0.222 0.000 0.942 44 K CB -0.013 32.560 32.500 0.122 0.000 0.724 44 K HN 0.653 nan 8.250 nan 0.000 0.446 45 E N 0.321 120.717 120.200 0.327 0.000 2.106 45 E HA -0.183 4.168 4.350 0.001 0.000 0.192 45 E C 1.652 178.383 176.600 0.220 0.000 0.984 45 E CA 0.873 57.452 56.400 0.298 0.000 0.806 45 E CB 0.222 30.037 29.700 0.192 0.000 0.750 45 E HN 0.232 nan 8.360 nan 0.000 0.458 46 E N 0.419 120.736 120.200 0.196 0.000 2.110 46 E HA -0.159 4.191 4.350 0.001 0.000 0.193 46 E C 2.113 178.766 176.600 0.089 0.000 0.988 46 E CA 0.759 57.265 56.400 0.176 0.000 0.804 46 E CB -0.075 29.780 29.700 0.259 0.000 0.745 46 E HN 0.445 nan 8.360 nan 0.000 0.458 47 I N -0.196 120.387 120.570 0.021 0.000 2.353 47 I HA -0.260 3.910 4.170 0.001 0.000 0.248 47 I C 2.397 178.593 176.117 0.132 0.000 1.119 47 I CA 0.837 62.038 61.300 -0.166 0.000 1.417 47 I CB -0.327 37.582 38.000 -0.151 0.000 1.078 47 I HN 0.081 nan 8.210 nan 0.000 0.421 48 Y N 1.862 122.229 120.300 0.112 0.000 2.181 48 Y HA -0.277 4.274 4.550 0.002 0.000 0.288 48 Y C 2.843 178.688 175.900 -0.091 0.000 1.146 48 Y CA 1.608 59.629 58.100 -0.132 0.000 1.164 48 Y CB -0.129 38.107 38.460 -0.374 0.000 0.982 48 Y HN -0.029 nan 8.280 nan 0.000 0.515 49 R N 0.508 120.981 120.500 -0.047 0.000 2.073 49 R HA -0.169 4.171 4.340 0.001 0.000 0.234 49 R C 2.045 178.311 176.300 -0.056 0.000 1.134 49 R CA 1.658 57.715 56.100 -0.072 0.000 0.952 49 R CB -0.087 30.239 30.300 0.044 0.000 0.850 49 R HN 0.124 nan 8.270 nan 0.000 0.433 50 K N 0.251 120.651 120.400 -0.001 0.000 2.148 50 K HA -0.005 4.316 4.320 0.001 0.000 0.204 50 K C 2.131 178.735 176.600 0.008 0.000 1.050 50 K CA 1.309 57.618 56.287 0.038 0.000 0.942 50 K CB -0.179 32.367 32.500 0.077 0.000 0.724 50 K HN 0.146 nan 8.250 nan 0.000 0.446 51 S N 0.852 116.529 115.700 -0.038 0.000 2.368 51 S HA -0.088 4.383 4.470 0.001 0.000 0.225 51 S C 2.156 176.700 174.600 -0.095 0.000 1.030 51 S CA 1.093 59.277 58.200 -0.027 0.000 0.999 51 S CB -0.192 63.050 63.200 0.070 0.000 0.844 51 S HN -0.000 nan 8.310 nan 0.000 0.459 52 V N 1.948 121.703 119.914 -0.267 0.000 2.407 52 V HA -0.179 3.941 4.120 0.001 0.000 0.248 52 V C 2.285 178.384 176.094 0.008 0.000 1.055 52 V CA 1.659 63.834 62.300 -0.210 0.000 1.049 52 V CB -0.683 30.936 31.823 -0.340 0.000 0.662 52 V HN 0.488 nan 8.190 nan 0.000 0.455 53 E N 0.171 120.366 120.200 -0.008 0.000 2.077 53 E HA -0.228 4.122 4.350 0.001 0.000 0.193 53 E C 2.224 178.895 176.600 0.119 0.000 0.989 53 E CA 1.205 57.613 56.400 0.014 0.000 0.800 53 E CB -0.301 29.443 29.700 0.073 0.000 0.746 53 E HN 0.562 nan 8.360 nan 0.000 0.452 54 N N 1.056 119.833 118.700 0.127 0.000 2.120 54 N HA -0.179 4.561 4.740 0.001 0.000 0.188 54 N C 2.004 177.660 175.510 0.243 0.000 1.024 54 N CA 1.138 54.296 53.050 0.180 0.000 0.852 54 N CB -0.362 38.228 38.487 0.172 0.000 1.003 54 N HN 0.216 nan 8.380 nan 0.000 0.424 55 C N -0.006 119.453 119.300 0.265 0.000 2.432 55 C HA -0.041 4.419 4.460 0.001 0.000 0.277 55 C C 2.596 177.771 174.990 0.309 0.000 1.249 55 C CA 0.412 59.629 59.018 0.332 0.000 1.725 55 C CB -1.852 26.037 27.740 0.248 0.000 2.028 55 C HN 0.428 nan 8.230 nan 0.000 0.477 56 F N 1.689 121.793 119.950 0.257 0.000 2.186 56 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 56 F C 2.439 178.398 175.800 0.265 0.000 1.090 56 F CA 1.838 60.007 58.000 0.282 0.000 1.307 56 F CB -0.599 38.395 39.000 -0.010 0.000 1.019 56 F HN 0.310 nan 8.300 nan 0.000 0.489 57 N N -0.952 117.955 118.700 0.345 0.000 2.244 57 N HA -0.219 4.521 4.740 0.001 0.000 0.183 57 N C 1.824 177.438 175.510 0.172 0.000 1.016 57 N CA 1.017 54.215 53.050 0.247 0.000 0.866 57 N CB -0.697 37.904 38.487 0.189 0.000 0.980 57 N HN 0.370 nan 8.380 nan 0.000 0.430 58 Y N 0.619 120.890 120.300 -0.049 0.000 2.145 58 Y HA -0.172 4.378 4.550 0.001 0.000 0.286 58 Y C 1.898 177.688 175.900 -0.182 0.000 1.145 58 Y CA 1.540 59.463 58.100 -0.296 0.000 1.148 58 Y CB -0.491 37.444 38.460 -0.876 0.000 0.981 58 Y HN -0.149 nan 8.280 nan 0.000 0.507 59 F N 0.012 120.003 119.950 0.069 0.000 2.146 59 F HA -0.165 4.363 4.527 0.000 0.000 0.298 59 F C 2.289 178.184 175.800 0.158 0.000 1.096 59 F CA 1.472 59.514 58.000 0.071 0.000 1.275 59 F CB -0.698 38.398 39.000 0.160 0.000 1.008 59 F HN 0.045 nan 8.300 nan 0.000 0.480 60 I N -0.139 120.657 120.570 0.376 0.000 2.226 60 I HA -0.292 3.878 4.170 0.001 0.000 0.245 60 I C 1.916 178.163 176.117 0.216 0.000 1.100 60 I CA 1.337 62.822 61.300 0.308 0.000 1.374 60 I CB -0.405 37.769 38.000 0.290 0.000 1.057 60 I HN 0.043 nan 8.210 nan 0.000 0.413 61 D N 0.396 120.875 120.400 0.131 0.000 2.144 61 D HA -0.194 4.447 4.640 0.001 0.000 0.200 61 D C 1.929 178.251 176.300 0.037 0.000 0.978 61 D CA 1.187 55.222 54.000 0.060 0.000 0.833 61 D CB -0.351 40.447 40.800 -0.003 0.000 0.961 61 D HN 0.234 nan 8.370 nan 0.000 0.470 62 F N 1.332 121.183 119.950 -0.164 0.000 2.069 62 F HA -0.163 4.364 4.527 0.001 0.000 0.298 62 F C 2.171 178.014 175.800 0.072 0.000 1.113 62 F CA 1.264 59.167 58.000 -0.162 0.000 1.214 62 F CB -0.190 38.613 39.000 -0.329 0.000 0.978 62 F HN -0.118 nan 8.300 nan 0.000 0.474 63 L N -0.283 121.219 121.223 0.464 0.000 2.042 63 L HA -0.263 4.077 4.340 0.001 0.000 0.210 63 L C 2.420 179.505 176.870 0.358 0.000 1.076 63 L CA 1.272 56.415 54.840 0.505 0.000 0.749 63 L CB -0.956 41.392 42.059 0.483 0.000 0.893 63 L HN 0.242 nan 8.230 nan 0.000 0.432 64 L N -0.633 120.732 121.223 0.237 0.000 2.044 64 L HA -0.055 4.285 4.340 0.001 0.000 0.205 64 L C 1.634 178.575 176.870 0.118 0.000 1.075 64 L CA 0.923 55.871 54.840 0.179 0.000 0.747 64 L CB -0.306 41.842 42.059 0.147 0.000 0.903 64 L HN 0.382 nan 8.230 nan 0.000 0.435 69 D N -1.008 119.400 120.400 0.013 0.000 2.670 69 D HA 0.147 4.787 4.640 0.001 0.000 0.255 69 D C -0.551 175.835 176.300 0.144 0.000 1.286 69 D CA -0.698 53.356 54.000 0.090 0.000 0.830 69 D CB -0.061 40.837 40.800 0.163 0.000 1.065 69 D HN 0.397 nan 8.370 nan 0.000 0.486 70 N N 1.193 119.903 118.700 0.017 0.000 2.609 70 N HA 0.006 4.747 4.740 0.001 0.000 0.234 70 N C -0.757 174.756 175.510 0.005 0.000 1.001 70 N CA -0.639 52.448 53.050 0.062 0.000 0.926 70 N CB 0.365 38.870 38.487 0.029 0.000 1.130 70 N HN 0.068 nan 8.380 nan 0.000 0.510 71 Y N 0.777 120.976 120.300 -0.168 0.000 2.687 71 Y HA -0.020 4.530 4.550 0.000 0.000 0.367 71 Y C 1.256 177.105 175.900 -0.084 0.000 1.119 71 Y CA -0.454 57.441 58.100 -0.342 0.000 1.459 71 Y CB -1.116 36.972 38.460 -0.621 0.000 1.399 71 Y HN 0.439 nan 8.280 nan 0.000 0.481 72 S N -1.363 114.392 115.700 0.090 0.000 2.624 72 S HA 0.143 4.614 4.470 0.001 0.000 0.263 72 S C 1.396 176.081 174.600 0.141 0.000 1.287 72 S CA -0.805 57.421 58.200 0.043 0.000 0.990 72 S CB 1.026 64.232 63.200 0.010 0.000 0.950 72 S HN 0.206 nan 8.310 nan 0.000 0.561 73 I N 1.154 121.770 120.570 0.075 0.000 2.361 73 I HA -0.141 4.029 4.170 0.001 0.000 0.251 73 I C 1.703 177.961 176.117 0.236 0.000 1.133 73 I CA 1.311 62.711 61.300 0.167 0.000 1.413 73 I CB -1.498 36.595 38.000 0.155 0.000 1.073 73 I HN 0.656 nan 8.210 nan 0.000 0.424 74 D N 0.698 121.175 120.400 0.129 0.000 2.219 74 D HA -0.088 4.552 4.640 0.001 0.000 0.205 74 D C 2.249 178.637 176.300 0.146 0.000 0.970 74 D CA 1.295 55.349 54.000 0.090 0.000 0.851 74 D CB -0.276 40.521 40.800 -0.006 0.000 0.943 74 D HN 0.364 nan 8.370 nan 0.000 0.488 75 G N 0.975 109.872 108.800 0.162 0.000 2.408 75 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 75 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 75 G C 1.613 176.643 174.900 0.217 0.000 1.150 75 G CA 0.396 45.620 45.100 0.207 0.000 0.776 75 G HN 0.239 nan 8.290 nan 0.000 0.542 76 L N -0.565 120.724 121.223 0.109 0.000 2.027 76 L HA 0.072 4.413 4.340 0.001 0.000 0.206 76 L C 2.570 179.425 176.870 -0.024 0.000 1.074 76 L CA 1.513 56.185 54.840 -0.280 0.000 0.745 76 L CB -0.723 41.221 42.059 -0.191 0.000 0.898 76 L HN 0.280 nan 8.230 nan 0.000 0.433 77 Y N -0.497 119.777 120.300 -0.043 0.000 2.207 77 Y HA -0.290 4.260 4.550 0.001 0.000 0.287 77 Y C 2.828 178.800 175.900 0.120 0.000 1.156 77 Y CA 1.917 59.962 58.100 -0.091 0.000 1.182 77 Y CB -0.381 37.892 38.460 -0.312 0.000 0.979 77 Y HN 0.324 nan 8.280 nan 0.000 0.521 78 Q N -0.542 119.432 119.800 0.289 0.000 2.123 78 Q HA -0.157 4.183 4.340 0.001 0.000 0.199 78 Q C 2.038 178.247 176.000 0.348 0.000 0.966 78 Q CA 1.378 57.356 55.803 0.292 0.000 0.845 78 Q CB -0.706 28.141 28.738 0.182 0.000 0.907 78 Q HN 0.491 nan 8.270 nan 0.000 0.439 79 F N 0.039 120.061 119.950 0.119 0.000 2.069 79 F HA -0.216 4.311 4.527 0.000 0.000 0.298 79 F C 1.538 177.456 175.800 0.197 0.000 1.113 79 F CA 1.577 59.640 58.000 0.105 0.000 1.214 79 F CB -0.337 38.604 39.000 -0.098 0.000 0.978 79 F HN 0.097 nan 8.300 nan 0.000 0.474 80 L N -1.047 120.324 121.223 0.248 0.000 2.046 80 L HA -0.215 4.126 4.340 0.001 0.000 0.208 80 L C 2.437 179.420 176.870 0.188 0.000 1.077 80 L CA 1.542 56.471 54.840 0.148 0.000 0.747 80 L CB -0.959 41.178 42.059 0.129 0.000 0.896 80 L HN 0.248 nan 8.230 nan 0.000 0.432 81 F N 1.043 121.113 119.950 0.199 0.000 2.095 81 F HA -0.251 4.277 4.527 0.001 0.000 0.298 81 F C 2.476 178.394 175.800 0.196 0.000 1.104 81 F CA 1.709 59.828 58.000 0.200 0.000 1.232 81 F CB -0.156 38.951 39.000 0.178 0.000 0.987 81 F HN -0.128 nan 8.300 nan 0.000 0.475 82 K N -0.826 119.695 120.400 0.202 0.000 2.097 82 K HA -0.187 4.133 4.320 0.001 0.000 0.205 82 K C 2.114 178.810 176.600 0.159 0.000 1.050 82 K CA 1.594 57.973 56.287 0.153 0.000 0.938 82 K CB -0.642 31.985 32.500 0.212 0.000 0.718 82 K HN 0.314 nan 8.250 nan 0.000 0.442 83 F N 1.818 121.733 119.950 -0.059 0.000 2.134 83 F HA -0.166 4.361 4.527 0.000 0.000 0.299 83 F C 1.905 177.500 175.800 -0.341 0.000 1.097 83 F CA 1.304 59.179 58.000 -0.207 0.000 1.264 83 F CB -0.062 38.751 39.000 -0.312 0.000 1.001 83 F HN -0.121 nan 8.300 nan 0.000 0.479 84 I N -1.274 119.079 120.570 -0.362 0.000 2.202 84 I HA -0.287 3.883 4.170 0.001 0.000 0.242 84 I C 1.999 177.636 176.117 -0.801 0.000 1.091 84 I CA 1.387 62.098 61.300 -0.982 0.000 1.368 84 I CB -0.510 36.914 38.000 -0.960 0.000 1.058 84 I HN 0.027 nan 8.210 nan 0.000 0.410 85 F N 0.328 119.900 119.950 -0.631 0.000 2.335 85 F HA -0.082 4.446 4.527 0.001 0.000 0.296 85 F C 1.889 177.533 175.800 -0.261 0.000 1.091 85 F CA 0.922 58.624 58.000 -0.495 0.000 1.399 85 F CB -0.014 38.506 39.000 -0.800 0.000 1.067 85 F HN 0.037 nan 8.300 nan 0.000 0.520 86 D N -0.664 119.714 120.400 -0.036 0.000 2.389 86 D HA 0.095 4.735 4.640 0.001 0.000 0.206 86 D C 0.364 176.658 176.300 -0.009 0.000 1.055 86 D CA 0.440 54.478 54.000 0.063 0.000 0.856 86 D CB 0.287 41.214 40.800 0.212 0.000 0.957 86 D HN -0.111 nan 8.370 nan 0.000 0.509 87 V N 2.264 121.998 119.914 -0.300 0.000 2.572 87 V HA -0.033 4.088 4.120 0.001 0.000 0.291 87 V C 0.551 176.539 176.094 -0.176 0.000 1.039 87 V CA -0.446 61.572 62.300 -0.469 0.000 1.055 87 V CB 1.225 32.506 31.823 -0.903 0.000 0.969 87 V HN 0.044 nan 8.190 nan 0.000 0.482 88 D N 3.766 124.121 120.400 -0.076 0.000 2.417 88 D HA 0.008 4.649 4.640 0.001 0.000 0.250 88 D C 0.994 177.244 176.300 -0.084 0.000 1.166 88 D CA -0.023 53.941 54.000 -0.059 0.000 0.881 88 D CB 1.414 42.189 40.800 -0.042 0.000 1.164 88 D HN 0.586 nan 8.370 nan 0.000 0.467 89 E N 3.170 123.316 120.200 -0.091 0.000 2.118 89 E HA -0.167 4.183 4.350 0.001 0.000 0.195 89 E C 1.964 178.488 176.600 -0.127 0.000 0.992 89 E CA 1.120 57.450 56.400 -0.117 0.000 0.804 89 E CB 0.118 29.743 29.700 -0.125 0.000 0.741 89 E HN 0.478 nan 8.360 nan 0.000 0.458 90 R N -0.931 119.468 120.500 -0.168 0.000 2.083 90 R HA -0.181 4.159 4.340 0.001 0.000 0.237 90 R C 2.124 178.268 176.300 -0.260 0.000 1.137 90 R CA 1.645 57.593 56.100 -0.254 0.000 0.951 90 R CB -0.447 29.615 30.300 -0.396 0.000 0.851 90 R HN 0.308 nan 8.270 nan 0.000 0.434 91 Y N 0.445 120.609 120.300 -0.227 0.000 2.242 91 Y HA -0.098 4.452 4.550 0.001 0.000 0.291 91 Y C 2.177 178.203 175.900 0.210 0.000 1.137 91 Y CA 0.997 59.001 58.100 -0.161 0.000 1.181 91 Y CB -0.171 37.894 38.460 -0.659 0.000 0.989 91 Y HN -0.000 nan 8.280 nan 0.000 0.527 92 I N -0.155 120.606 120.570 0.318 0.000 2.226 92 I HA -0.324 3.847 4.170 0.001 0.000 0.245 92 I C 2.416 178.685 176.117 0.254 0.000 1.100 92 I CA 1.524 63.034 61.300 0.350 0.000 1.374 92 I CB -0.289 37.697 38.000 -0.022 0.000 1.057 92 I HN 0.110 nan 8.210 nan 0.000 0.413 93 K N 0.631 121.075 120.400 0.072 0.000 2.057 93 K HA -0.199 4.121 4.320 0.001 0.000 0.206 93 K C 2.112 178.748 176.600 0.060 0.000 1.050 93 K CA 1.217 57.509 56.287 0.009 0.000 0.935 93 K CB -0.098 32.349 32.500 -0.088 0.000 0.715 93 K HN 0.076 nan 8.250 nan 0.000 0.439 94 L N 0.254 121.522 121.223 0.075 0.000 2.046 94 L HA -0.187 4.153 4.340 0.001 0.000 0.208 94 L C 2.003 178.937 176.870 0.107 0.000 1.077 94 L CA 1.659 56.545 54.840 0.077 0.000 0.747 94 L CB -0.572 41.501 42.059 0.024 0.000 0.896 94 L HN 0.235 nan 8.230 nan 0.000 0.432 95 Y N -1.070 119.272 120.300 0.070 0.000 2.145 95 Y HA -0.251 4.300 4.550 0.002 0.000 0.286 95 Y C 2.396 178.248 175.900 -0.080 0.000 1.145 95 Y CA 2.185 60.263 58.100 -0.038 0.000 1.148 95 Y CB -0.253 38.196 38.460 -0.018 0.000 0.981 95 Y HN -0.004 nan 8.280 nan 0.000 0.507 96 V N 0.402 120.433 119.914 0.194 0.000 2.392 96 V HA -0.362 3.758 4.120 0.001 0.000 0.249 96 V C 1.943 178.051 176.094 0.023 0.000 1.059 96 V CA 2.322 64.680 62.300 0.096 0.000 1.051 96 V CB -0.677 31.215 31.823 0.115 0.000 0.658 96 V HN 0.478 nan 8.190 nan 0.000 0.455 97 Q N -0.666 119.146 119.800 0.021 0.000 2.488 97 Q HA -0.013 4.327 4.340 0.001 0.000 0.211 97 Q C 2.114 178.118 176.000 0.007 0.000 0.967 97 Q CA 0.653 56.464 55.803 0.014 0.000 0.926 97 Q CB -0.185 28.571 28.738 0.030 0.000 0.992 97 Q HN 0.591 nan 8.270 nan 0.000 0.506 98 L N 0.420 121.617 121.223 -0.044 0.000 2.187 98 L HA -0.209 4.132 4.340 0.001 0.000 0.213 98 L C 2.378 179.228 176.870 -0.035 0.000 1.100 98 L CA 1.288 56.096 54.840 -0.053 0.000 0.765 98 L CB -0.629 41.309 42.059 -0.201 0.000 0.904 98 L HN 0.318 nan 8.230 nan 0.000 0.437 99 S N -2.299 113.378 115.700 -0.038 0.000 2.500 99 S HA -0.102 4.368 4.470 0.001 0.000 0.239 99 S C 1.621 176.213 174.600 -0.013 0.000 0.989 99 S CA 1.151 59.340 58.200 -0.019 0.000 0.951 99 S CB -0.120 63.081 63.200 0.001 0.000 0.759 99 S HN 0.312 nan 8.310 nan 0.000 0.523 100 S N 0.896 116.585 115.700 -0.018 0.000 2.578 100 S HA 0.618 5.088 4.470 0.001 0.000 0.231 100 S C 0.739 175.291 174.600 -0.080 0.000 0.994 100 S CA -0.070 58.110 58.200 -0.033 0.000 0.956 100 S CB 0.282 63.467 63.200 -0.025 0.000 0.870 100 S HN 0.775 nan 8.310 nan 0.000 0.494 101 A N 3.097 125.873 122.820 -0.074 0.000 2.507 101 A HA 0.401 4.722 4.320 0.001 0.000 0.235 101 A C -2.312 175.157 177.584 -0.193 0.000 1.070 101 A CA -0.680 51.271 52.037 -0.143 0.000 0.768 101 A CB -0.542 18.477 19.000 0.032 0.000 1.011 101 A HN 0.145 nan 8.150 nan 0.000 0.502 102 P HA 0.045 nan 4.420 nan 0.000 0.268 102 P C 0.821 178.050 177.300 -0.118 0.000 1.205 102 P CA -0.265 62.687 63.100 -0.248 0.000 0.771 102 P CB 0.557 32.028 31.700 -0.382 0.000 0.858 103 E N 2.747 122.906 120.200 -0.068 0.000 2.209 103 E HA -0.225 4.125 4.350 0.001 0.000 0.196 103 E C 1.619 178.204 176.600 -0.025 0.000 0.993 103 E CA 1.606 57.985 56.400 -0.036 0.000 0.819 103 E CB -0.305 29.382 29.700 -0.022 0.000 0.745 103 E HN 0.483 nan 8.360 nan 0.000 0.477 104 A N 0.604 123.407 122.820 -0.029 0.000 2.076 104 A HA -0.112 4.209 4.320 0.001 0.000 0.220 104 A C 2.196 179.777 177.584 -0.004 0.000 1.160 104 A CA 0.885 52.915 52.037 -0.011 0.000 0.653 104 A CB -0.370 18.626 19.000 -0.006 0.000 0.801 104 A HN 0.307 nan 8.150 nan 0.000 0.455 105 L N -0.241 120.975 121.223 -0.011 0.000 2.607 105 L HA 0.034 4.375 4.340 0.001 0.000 0.228 105 L C 2.115 178.999 176.870 0.023 0.000 1.123 105 L CA -0.067 54.783 54.840 0.016 0.000 0.890 105 L CB -0.325 41.752 42.059 0.031 0.000 1.103 105 L HN 0.482 nan 8.230 nan 0.000 0.468 106 N N 0.188 118.894 118.700 0.009 0.000 2.036 106 N HA -0.249 4.491 4.740 0.001 0.000 0.195 106 N C 1.968 177.494 175.510 0.026 0.000 1.037 106 N CA 2.047 55.104 53.050 0.011 0.000 0.855 106 N CB 0.178 38.666 38.487 0.000 0.000 1.033 106 N HN 0.240 nan 8.380 nan 0.000 0.423 107 S N 0.484 116.208 115.700 0.039 0.000 2.368 107 S HA -0.150 4.321 4.470 0.001 0.000 0.224 107 S C 1.836 176.522 174.600 0.144 0.000 1.029 107 S CA 1.525 59.781 58.200 0.092 0.000 0.988 107 S CB -0.356 62.901 63.200 0.095 0.000 0.838 107 S HN 0.504 nan 8.310 nan 0.000 0.462 108 E N 0.360 120.594 120.200 0.056 0.000 2.058 108 E HA -0.148 4.202 4.350 0.001 0.000 0.194 108 E C 1.987 178.602 176.600 0.025 0.000 0.997 108 E CA 1.638 58.037 56.400 -0.000 0.000 0.801 108 E CB -0.331 29.383 29.700 0.024 0.000 0.746 108 E HN 0.669 nan 8.360 nan 0.000 0.450 109 I N 0.965 121.582 120.570 0.079 0.000 2.286 109 I HA -0.260 3.910 4.170 0.001 0.000 0.248 109 I C 2.724 178.837 176.117 -0.007 0.000 1.115 109 I CA 1.231 62.579 61.300 0.080 0.000 1.392 109 I CB -0.286 37.775 38.000 0.102 0.000 1.065 109 I HN 0.136 nan 8.210 nan 0.000 0.418 110 K N 0.312 120.704 120.400 -0.013 0.000 2.063 110 K HA -0.225 4.095 4.320 0.001 0.000 0.208 110 K C 2.252 178.760 176.600 -0.154 0.000 1.048 110 K CA 1.473 57.712 56.287 -0.080 0.000 0.928 110 K CB -0.131 32.303 32.500 -0.110 0.000 0.713 110 K HN 0.419 nan 8.250 nan 0.000 0.442 111 H N -0.617 118.354 119.070 -0.165 0.000 2.353 111 H HA -0.108 4.448 4.556 0.000 0.000 0.300 111 H C 2.218 177.368 175.328 -0.297 0.000 1.090 111 H CA 1.446 57.362 56.048 -0.220 0.000 1.327 111 H CB -0.126 29.477 29.762 -0.265 0.000 1.383 111 H HN 0.377 nan 8.280 nan 0.000 0.508 112 H N 0.715 119.626 119.070 -0.264 0.000 2.352 112 H HA -0.097 4.460 4.556 0.000 0.000 0.299 112 H C 2.672 177.737 175.328 -0.439 0.000 1.097 112 H CA 0.872 56.534 56.048 -0.643 0.000 1.311 112 H CB -0.269 28.468 29.762 -1.708 0.000 1.377 112 H HN 0.267 nan 8.280 nan 0.000 0.504 113 L N 0.575 121.718 121.223 -0.134 0.000 2.042 113 L HA -0.236 4.105 4.340 0.001 0.000 0.210 113 L C 2.710 179.628 176.870 0.081 0.000 1.076 113 L CA 1.266 56.177 54.840 0.118 0.000 0.749 113 L CB -0.418 41.700 42.059 0.099 0.000 0.893 113 L HN 0.269 nan 8.230 nan 0.000 0.432 114 Q N -0.415 119.380 119.800 -0.007 0.000 2.084 114 Q HA -0.267 4.073 4.340 0.001 0.000 0.202 114 Q C 2.163 178.185 176.000 0.038 0.000 0.978 114 Q CA 1.767 57.565 55.803 -0.008 0.000 0.844 114 Q CB -0.127 28.569 28.738 -0.070 0.000 0.898 114 Q HN 0.490 nan 8.270 nan 0.000 0.426 115 E N 0.820 121.046 120.200 0.042 0.000 2.077 115 E HA -0.194 4.156 4.350 0.001 0.000 0.193 115 E C 1.910 178.603 176.600 0.154 0.000 0.989 115 E CA 0.786 57.237 56.400 0.085 0.000 0.800 115 E CB -0.054 29.694 29.700 0.081 0.000 0.746 115 E HN 0.378 nan 8.360 nan 0.000 0.452 116 I N 0.833 121.535 120.570 0.220 0.000 2.439 116 I HA -0.212 3.958 4.170 0.001 0.000 0.251 116 I C 1.533 177.785 176.117 0.225 0.000 1.139 116 I CA 0.700 62.176 61.300 0.293 0.000 1.438 116 I CB -0.048 38.241 38.000 0.482 0.000 1.085 116 I HN 0.125 nan 8.210 nan 0.000 0.427 117 N N 0.331 119.139 118.700 0.180 0.000 2.188 117 N HA -0.142 4.599 4.740 0.001 0.000 0.184 117 N C 1.719 177.315 175.510 0.144 0.000 1.018 117 N CA 1.790 54.926 53.050 0.143 0.000 0.858 117 N CB -0.528 38.017 38.487 0.097 0.000 0.989 117 N HN 0.310 nan 8.380 nan 0.000 0.426 118 T N 0.325 114.949 114.554 0.118 0.000 2.777 118 T HA -0.049 4.302 4.350 0.001 0.000 0.266 118 T C 1.865 176.659 174.700 0.157 0.000 1.040 118 T CA 1.404 63.569 62.100 0.107 0.000 1.141 118 T CB -0.348 68.560 68.868 0.066 0.000 0.868 118 T HN 0.293 nan 8.240 nan 0.000 0.444 119 T N 2.559 117.211 114.554 0.164 0.000 2.708 119 T HA -0.034 4.316 4.350 0.001 0.000 0.266 119 T C 1.866 176.683 174.700 0.195 0.000 1.037 119 T CA 0.765 62.971 62.100 0.177 0.000 1.146 119 T CB -0.463 68.523 68.868 0.196 0.000 0.865 119 T HN 0.079 nan 8.240 nan 0.000 0.435 120 L N 1.161 122.508 121.223 0.206 0.000 2.012 120 L HA -0.127 4.213 4.340 0.001 0.000 0.210 120 L C 2.334 179.299 176.870 0.158 0.000 1.073 120 L CA 1.900 56.856 54.840 0.194 0.000 0.748 120 L CB -1.059 41.105 42.059 0.175 0.000 0.891 120 L HN 0.384 nan 8.230 nan 0.000 0.431 121 H N -0.408 118.713 119.070 0.084 0.000 2.319 121 H HA -0.176 4.381 4.556 0.001 0.000 0.297 121 H C 1.662 177.035 175.328 0.074 0.000 1.097 121 H CA 2.181 58.266 56.048 0.062 0.000 1.285 121 H CB 0.060 29.848 29.762 0.042 0.000 1.368 121 H HN 0.414 nan 8.280 nan 0.000 0.495 122 D N 0.126 120.663 120.400 0.229 0.000 2.144 122 D HA -0.122 4.519 4.640 0.001 0.000 0.200 122 D C 2.264 178.619 176.300 0.091 0.000 0.978 122 D CA 1.022 55.119 54.000 0.161 0.000 0.833 122 D CB -0.273 40.613 40.800 0.144 0.000 0.961 122 D HN 0.422 nan 8.370 nan 0.000 0.470 123 E N 0.579 120.850 120.200 0.119 0.000 2.072 123 E HA -0.048 4.302 4.350 0.001 0.000 0.191 123 E C 2.156 178.853 176.600 0.162 0.000 0.985 123 E CA 0.600 57.087 56.400 0.144 0.000 0.801 123 E CB -0.259 29.555 29.700 0.191 0.000 0.750 123 E HN 0.218 nan 8.360 nan 0.000 0.452 124 L N -0.105 121.184 121.223 0.110 0.000 2.156 124 L HA -0.076 4.264 4.340 0.001 0.000 0.208 124 L C 2.339 179.370 176.870 0.269 0.000 1.095 124 L CA 0.433 55.369 54.840 0.160 0.000 0.770 124 L CB -0.314 41.736 42.059 -0.016 0.000 0.914 124 L HN 0.211 nan 8.230 nan 0.000 0.439 125 I N 0.283 120.906 120.570 0.089 0.000 2.454 125 I HA -0.271 3.899 4.170 0.001 0.000 0.254 125 I C 2.316 178.517 176.117 0.140 0.000 1.156 125 I CA 1.496 62.856 61.300 0.100 0.000 1.433 125 I CB -0.250 37.735 38.000 -0.026 0.000 1.082 125 I HN 0.113 nan 8.210 nan 0.000 0.432 126 K N -0.878 119.566 120.400 0.074 0.000 2.209 126 K HA -0.179 4.141 4.320 0.001 0.000 0.204 126 K C 1.611 178.187 176.600 -0.039 0.000 1.048 126 K CA 1.389 57.619 56.287 -0.094 0.000 0.940 126 K CB -0.254 32.036 32.500 -0.350 0.000 0.729 126 K HN 0.365 nan 8.250 nan 0.000 0.451 127 Y N -0.996 119.425 120.300 0.201 0.000 2.546 127 Y HA -0.047 4.503 4.550 0.001 0.000 0.287 127 Y C 0.463 176.296 175.900 -0.110 0.000 1.158 127 Y CA -0.151 58.030 58.100 0.135 0.000 1.307 127 Y CB -0.064 38.528 38.460 0.220 0.000 1.036 127 Y HN -0.002 nan 8.280 nan 0.000 0.532 128 Y N 2.029 122.246 120.300 -0.138 0.000 2.436 128 Y HA 0.271 4.822 4.550 0.001 0.000 0.343 128 Y C -0.670 175.090 175.900 -0.234 0.000 1.008 128 Y CA -1.191 56.654 58.100 -0.426 0.000 1.241 128 Y CB 0.288 38.575 38.460 -0.289 0.000 1.153 128 Y HN 0.041 nan 8.280 nan 0.000 0.521 129 D N 8.868 128.731 120.400 -0.895 0.000 2.476 129 D HA 0.310 4.951 4.640 0.001 0.000 0.251 129 D C -2.131 173.750 176.300 -0.698 0.000 1.291 129 D CA -2.248 51.394 54.000 -0.597 0.000 0.939 129 D CB 1.759 42.380 40.800 -0.299 0.000 1.221 129 D HN 0.278 nan 8.370 nan 0.000 0.567 130 P HA -0.151 nan 4.420 nan 0.000 0.222 130 P C 0.927 178.125 177.300 -0.170 0.000 1.142 130 P CA 0.922 63.791 63.100 -0.385 0.000 0.788 130 P CB 0.264 31.879 31.700 -0.142 0.000 0.767 131 T N -1.273 113.221 114.554 -0.100 0.000 2.904 131 T HA -0.085 4.266 4.350 0.001 0.000 0.267 131 T C 1.218 175.851 174.700 -0.111 0.000 1.059 131 T CA 1.466 63.541 62.100 -0.042 0.000 1.137 131 T CB -0.563 68.346 68.868 0.069 0.000 0.879 131 T HN 0.361 nan 8.240 nan 0.000 0.467 132 H N -0.716 118.266 119.070 -0.146 0.000 2.874 132 H HA 0.451 5.008 4.556 0.001 0.000 0.264 132 H C 0.053 175.332 175.328 -0.083 0.000 1.007 132 H CA -0.297 55.696 56.048 -0.092 0.000 1.207 132 H CB 0.362 30.080 29.762 -0.073 0.000 1.487 132 H HN 0.274 nan 8.280 nan 0.000 0.505 133 I N 0.470 121.010 120.570 -0.050 0.000 2.382 133 I HA 0.335 4.505 4.170 0.001 0.000 0.286 133 I C 0.966 177.107 176.117 0.040 0.000 1.002 133 I CA -0.700 60.584 61.300 -0.026 0.000 1.135 133 I CB 2.044 39.928 38.000 -0.193 0.000 1.288 133 I HN 0.095 nan 8.210 nan 0.000 0.448 134 A N 7.350 130.234 122.820 0.108 0.000 1.841 134 A HA -0.029 4.291 4.320 0.001 0.000 0.216 134 A C 1.163 178.848 177.584 0.168 0.000 1.199 134 A CA 0.970 53.077 52.037 0.117 0.000 0.621 134 A CB -0.578 18.496 19.000 0.123 0.000 0.835 134 A HN 0.642 nan 8.150 nan 0.000 0.445 135 L N 0.507 121.870 121.223 0.234 0.000 2.517 135 L HA -0.046 4.295 4.340 0.001 0.000 0.294 135 L C -0.020 177.007 176.870 0.262 0.000 1.264 135 L CA -0.283 54.706 54.840 0.249 0.000 0.839 135 L CB -0.289 41.947 42.059 0.295 0.000 1.098 135 L HN 0.320 nan 8.230 nan 0.000 0.525 136 D N 0.195 120.688 120.400 0.156 0.000 2.357 136 D HA 0.007 4.648 4.640 0.001 0.000 0.242 136 D C 1.021 177.262 176.300 -0.099 0.000 1.153 136 D CA -0.193 53.847 54.000 0.067 0.000 0.918 136 D CB 0.759 41.576 40.800 0.028 0.000 1.181 136 D HN 0.468 nan 8.370 nan 0.000 0.435 137 K N 1.299 121.407 120.400 -0.486 0.000 2.147 137 K HA -0.170 4.150 4.320 0.001 0.000 0.205 137 K C 0.879 177.312 176.600 -0.279 0.000 1.049 137 K CA 1.179 56.914 56.287 -0.919 0.000 0.936 137 K CB 0.142 32.000 32.500 -1.069 0.000 0.722 137 K HN 0.282 nan 8.250 nan 0.000 0.446 138 E N 1.269 121.381 120.200 -0.146 0.000 2.112 138 E HA -0.120 4.231 4.350 0.001 0.000 0.190 138 E C 1.615 178.179 176.600 -0.060 0.000 0.979 138 E CA 0.873 57.233 56.400 -0.065 0.000 0.814 138 E CB -0.104 29.579 29.700 -0.029 0.000 0.762 138 E HN 0.423 nan 8.360 nan 0.000 0.460 139 D N 0.151 120.530 120.400 -0.035 0.000 2.144 139 D HA -0.122 4.519 4.640 0.001 0.000 0.200 139 D C 1.721 177.972 176.300 -0.082 0.000 0.978 139 D CA 0.454 54.431 54.000 -0.040 0.000 0.833 139 D CB -0.257 40.560 40.800 0.030 0.000 0.961 139 D HN 0.108 nan 8.370 nan 0.000 0.470 140 F N 1.606 121.471 119.950 -0.141 0.000 2.075 140 F HA -0.178 4.350 4.527 0.001 0.000 0.297 140 F C 2.096 177.794 175.800 -0.169 0.000 1.113 140 F CA 1.089 59.017 58.000 -0.121 0.000 1.218 140 F CB -0.216 38.781 39.000 -0.005 0.000 0.984 140 F HN -0.167 nan 8.300 nan 0.000 0.472 141 I N 1.008 121.414 120.570 -0.273 0.000 2.208 141 I HA -0.315 3.856 4.170 0.001 0.000 0.245 141 I C 1.979 177.884 176.117 -0.354 0.000 1.097 141 I CA 1.324 62.405 61.300 -0.365 0.000 1.363 141 I CB -1.639 36.237 38.000 -0.206 0.000 1.051 141 I HN 0.254 nan 8.210 nan 0.000 0.413 142 N N 1.005 119.546 118.700 -0.264 0.000 2.166 142 N HA -0.175 4.565 4.740 0.001 0.000 0.186 142 N C 1.878 177.159 175.510 -0.381 0.000 1.019 142 N CA 0.889 53.791 53.050 -0.246 0.000 0.856 142 N CB -0.562 37.822 38.487 -0.170 0.000 0.993 142 N HN 0.244 nan 8.380 nan 0.000 0.426 143 L N 1.147 122.048 121.223 -0.536 0.000 2.012 143 L HA -0.089 4.251 4.340 0.001 0.000 0.210 143 L C 1.809 178.089 176.870 -0.984 0.000 1.073 143 L CA 1.441 55.784 54.840 -0.827 0.000 0.748 143 L CB -0.565 40.917 42.059 -0.962 0.000 0.891 143 L HN 0.012 nan 8.230 nan 0.000 0.431 144 I N -0.455 119.655 120.570 -0.766 0.000 2.226 144 I HA -0.280 3.890 4.170 0.001 0.000 0.245 144 I C 2.571 178.520 176.117 -0.280 0.000 1.100 144 I CA 1.347 62.356 61.300 -0.485 0.000 1.374 144 I CB -1.381 36.344 38.000 -0.457 0.000 1.057 144 I HN 0.312 nan 8.210 nan 0.000 0.413 145 L N -0.494 120.567 121.223 -0.270 0.000 2.083 145 L HA -0.225 4.115 4.340 0.001 0.000 0.209 145 L C 2.565 179.379 176.870 -0.093 0.000 1.083 145 L CA 0.732 55.492 54.840 -0.133 0.000 0.752 145 L CB -0.649 41.344 42.059 -0.110 0.000 0.899 145 L HN 0.199 nan 8.230 nan 0.000 0.433 146 L N -0.634 120.468 121.223 -0.202 0.000 2.012 146 L HA -0.214 4.126 4.340 0.001 0.000 0.210 146 L C 2.437 179.363 176.870 0.094 0.000 1.073 146 L CA 1.948 56.714 54.840 -0.124 0.000 0.748 146 L CB -0.842 41.046 42.059 -0.285 0.000 0.891 146 L HN 0.037 nan 8.230 nan 0.000 0.431 147 F N -0.725 119.266 119.950 0.068 0.000 2.095 147 F HA -0.211 4.316 4.527 0.001 0.000 0.298 147 F C 2.410 178.395 175.800 0.308 0.000 1.104 147 F CA 1.006 59.142 58.000 0.228 0.000 1.232 147 F CB -1.318 37.724 39.000 0.070 0.000 0.987 147 F HN -0.004 nan 8.300 nan 0.000 0.475 148 L N -0.343 121.054 121.223 0.290 0.000 2.017 148 L HA -0.198 4.142 4.340 0.001 0.000 0.208 148 L C 2.347 179.417 176.870 0.333 0.000 1.073 148 L CA 1.572 56.476 54.840 0.107 0.000 0.745 148 L CB -0.767 41.171 42.059 -0.202 0.000 0.894 148 L HN 0.168 nan 8.230 nan 0.000 0.432 149 E N -0.566 119.800 120.200 0.277 0.000 2.106 149 E HA -0.153 4.197 4.350 0.001 0.000 0.192 149 E C 2.103 178.873 176.600 0.283 0.000 0.984 149 E CA 1.544 58.122 56.400 0.297 0.000 0.806 149 E CB -0.095 29.675 29.700 0.116 0.000 0.750 149 E HN 0.435 nan 8.360 nan 0.000 0.458 150 T N 0.792 115.499 114.554 0.253 0.000 2.788 150 T HA -0.175 4.176 4.350 0.001 0.000 0.268 150 T C 1.210 175.937 174.700 0.046 0.000 1.044 150 T CA 0.785 62.992 62.100 0.178 0.000 1.139 150 T CB -0.274 68.768 68.868 0.290 0.000 0.867 150 T HN 0.435 nan 8.240 nan 0.000 0.454 151 W N 0.680 121.886 121.300 -0.156 0.000 2.388 151 W HA -0.176 4.485 4.660 0.002 0.000 0.294 151 W C 1.632 178.109 176.519 -0.069 0.000 1.212 151 W CA 0.649 57.789 57.345 -0.341 0.000 1.271 151 W CB -0.347 29.068 29.460 -0.075 0.000 1.126 151 W HN 0.318 nan 8.180 nan 0.000 0.535 152 Y N -0.365 119.885 120.300 -0.083 0.000 2.165 152 Y HA -0.300 4.250 4.550 0.001 0.000 0.286 152 Y C 2.457 178.260 175.900 -0.161 0.000 1.155 152 Y CA 2.276 60.275 58.100 -0.169 0.000 1.164 152 Y CB -1.265 37.186 38.460 -0.015 0.000 0.978 152 Y HN -0.091 nan 8.280 nan 0.000 0.513 153 F N 0.812 120.758 119.950 -0.006 0.000 2.075 153 F HA -0.197 4.330 4.527 0.000 0.000 0.297 153 F C 2.335 178.078 175.800 -0.096 0.000 1.113 153 F CA 1.603 59.599 58.000 -0.006 0.000 1.218 153 F CB -0.285 38.701 39.000 -0.024 0.000 0.984 153 F HN -0.173 nan 8.300 nan 0.000 0.472 154 R N 0.208 120.624 120.500 -0.141 0.000 2.092 154 R HA -0.089 4.252 4.340 0.001 0.000 0.231 154 R C 2.344 178.321 176.300 -0.539 0.000 1.119 154 R CA 1.138 57.054 56.100 -0.305 0.000 0.970 154 R CB -0.979 29.156 30.300 -0.276 0.000 0.864 154 R HN 0.407 nan 8.270 nan 0.000 0.440 155 A N 1.362 123.557 122.820 -1.042 0.000 1.930 155 A HA -0.161 4.159 4.320 0.001 0.000 0.217 155 A C 2.309 179.580 177.584 -0.522 0.000 1.175 155 A CA 1.717 53.097 52.037 -1.095 0.000 0.627 155 A CB -0.452 17.585 19.000 -1.605 0.000 0.815 155 A HN 0.419 nan 8.150 nan 0.000 0.443 156 S N -1.169 114.298 115.700 -0.389 0.000 2.383 156 S HA -0.115 4.356 4.470 0.001 0.000 0.227 156 S C 1.739 176.151 174.600 -0.312 0.000 1.026 156 S CA 1.432 59.463 58.200 -0.281 0.000 0.981 156 S CB -0.656 62.435 63.200 -0.183 0.000 0.818 156 S HN 0.346 nan 8.310 nan 0.000 0.472 157 F N 1.788 121.519 119.950 -0.365 0.000 2.149 157 F HA 0.153 4.680 4.527 0.000 0.000 0.294 157 F C 3.159 178.865 175.800 -0.156 0.000 1.095 157 F CA 1.012 58.889 58.000 -0.205 0.000 1.276 157 F CB -0.952 37.936 39.000 -0.186 0.000 1.023 157 F HN 0.309 nan 8.300 nan 0.000 0.480 158 S N 0.150 115.839 115.700 -0.018 0.000 2.370 158 S HA -0.270 4.201 4.470 0.001 0.000 0.226 158 S C 2.073 176.607 174.600 -0.111 0.000 1.033 158 S CA 1.798 59.977 58.200 -0.035 0.000 1.011 158 S CB -0.531 62.630 63.200 -0.067 0.000 0.852 158 S HN 0.629 nan 8.310 nan 0.000 0.457 159 Q N -0.165 119.516 119.800 -0.197 0.000 2.364 159 Q HA -0.024 4.317 4.340 0.001 0.000 0.207 159 Q C 2.001 177.836 176.000 -0.275 0.000 0.970 159 Q CA 1.325 57.005 55.803 -0.205 0.000 0.888 159 Q CB -0.190 28.419 28.738 -0.215 0.000 0.951 159 Q HN 0.529 nan 8.270 nan 0.000 0.469 160 K N -0.018 120.121 120.400 -0.436 0.000 2.214 160 K HA 0.100 4.421 4.320 0.001 0.000 0.201 160 K C 0.924 177.129 176.600 -0.659 0.000 1.049 160 K CA 0.419 56.295 56.287 -0.686 0.000 0.978 160 K CB 0.273 32.065 32.500 -1.179 0.000 0.842 160 K HN 0.235 nan 8.250 nan 0.000 0.474 161 F N -0.185 119.714 119.950 -0.085 0.000 2.720 161 F HA 0.338 4.865 4.527 -0.000 0.000 0.301 161 F C 1.136 176.926 175.800 -0.016 0.000 1.103 161 F CA -0.442 57.535 58.000 -0.038 0.000 1.291 161 F CB 1.346 40.346 39.000 0.000 0.000 1.086 161 F HN 0.080 nan 8.300 nan 0.000 0.592 162 G N 0.058 108.918 108.800 0.100 0.000 3.166 162 G HA2 0.524 4.484 3.960 0.001 0.000 0.267 162 G HA3 0.524 4.484 3.960 0.001 0.000 0.267 162 G C -1.317 173.600 174.900 0.028 0.000 1.256 162 G CA -0.483 44.663 45.100 0.078 0.000 0.859 162 G HN -0.193 nan 8.290 nan 0.000 0.590 163 I N 1.743 122.334 120.570 0.035 0.000 2.330 163 I HA 0.286 4.457 4.170 0.001 0.000 0.286 163 I C 1.155 177.287 176.117 0.025 0.000 1.025 163 I CA -0.772 60.542 61.300 0.023 0.000 1.197 163 I CB 0.783 38.803 38.000 0.032 0.000 1.358 163 I HN 0.434 nan 8.210 nan 0.000 0.467 164 I N 5.309 125.882 120.570 0.004 0.000 2.286 164 I HA -0.241 3.930 4.170 0.001 0.000 0.248 164 I C 2.250 178.380 176.117 0.022 0.000 1.115 164 I CA 1.706 63.014 61.300 0.013 0.000 1.392 164 I CB -0.183 37.804 38.000 -0.020 0.000 1.065 164 I HN 0.741 nan 8.210 nan 0.000 0.418 165 E N -0.128 120.080 120.200 0.013 0.000 2.110 165 E HA -0.312 4.039 4.350 0.001 0.000 0.193 165 E C 1.892 178.508 176.600 0.027 0.000 0.988 165 E CA 1.628 58.037 56.400 0.014 0.000 0.804 165 E CB -0.202 29.526 29.700 0.047 0.000 0.745 165 E HN 0.591 nan 8.360 nan 0.000 0.458 166 D N -0.595 119.833 120.400 0.046 0.000 2.144 166 D HA -0.075 4.565 4.640 0.001 0.000 0.200 166 D C 1.840 178.187 176.300 0.078 0.000 0.978 166 D CA 1.303 55.340 54.000 0.062 0.000 0.833 166 D CB -0.056 40.781 40.800 0.062 0.000 0.961 166 D HN 0.063 nan 8.370 nan 0.000 0.470 167 S N -0.096 115.665 115.700 0.102 0.000 2.383 167 S HA -0.103 4.368 4.470 0.001 0.000 0.227 167 S C 1.827 176.543 174.600 0.193 0.000 1.026 167 S CA 0.778 59.093 58.200 0.192 0.000 0.981 167 S CB -0.121 63.213 63.200 0.224 0.000 0.818 167 S HN 0.319 nan 8.310 nan 0.000 0.472 168 K N 1.502 121.900 120.400 -0.004 0.000 2.026 168 K HA -0.033 4.287 4.320 0.001 0.000 0.208 168 K C 1.950 178.322 176.600 -0.380 0.000 1.048 168 K CA 1.184 57.147 56.287 -0.541 0.000 0.929 168 K CB -0.220 31.626 32.500 -1.089 0.000 0.713 168 K HN 0.242 nan 8.250 nan 0.000 0.439 169 N N 0.926 119.582 118.700 -0.072 0.000 2.106 169 N HA -0.116 4.624 4.740 0.001 0.000 0.188 169 N C 1.867 177.417 175.510 0.066 0.000 1.029 169 N CA 1.168 54.292 53.050 0.124 0.000 0.848 169 N CB -0.089 38.489 38.487 0.151 0.000 1.007 169 N HN 0.182 nan 8.380 nan 0.000 0.423 170 R N -0.144 120.405 120.500 0.082 0.000 2.083 170 R HA -0.103 4.238 4.340 0.001 0.000 0.237 170 R C 2.103 178.475 176.300 0.120 0.000 1.137 170 R CA 1.111 57.272 56.100 0.102 0.000 0.951 170 R CB -0.438 29.946 30.300 0.139 0.000 0.851 170 R HN 0.167 nan 8.270 nan 0.000 0.434 171 F N 2.068 122.012 119.950 -0.010 0.000 2.146 171 F HA -0.157 4.370 4.527 0.001 0.000 0.298 171 F C 2.357 178.080 175.800 -0.128 0.000 1.096 171 F CA 1.423 59.410 58.000 -0.022 0.000 1.275 171 F CB -0.174 38.844 39.000 0.029 0.000 1.008 171 F HN -0.178 nan 8.300 nan 0.000 0.480 172 K N 0.232 120.510 120.400 -0.204 0.000 2.063 172 K HA -0.221 4.100 4.320 0.001 0.000 0.208 172 K C 1.690 178.058 176.600 -0.386 0.000 1.048 172 K CA 2.065 58.155 56.287 -0.327 0.000 0.928 172 K CB -0.453 31.980 32.500 -0.111 0.000 0.713 172 K HN 0.211 nan 8.250 nan 0.000 0.442 173 D N 0.787 121.057 120.400 -0.217 0.000 2.123 173 D HA -0.164 4.476 4.640 0.001 0.000 0.196 173 D C 2.114 178.354 176.300 -0.100 0.000 0.992 173 D CA 1.207 55.128 54.000 -0.130 0.000 0.833 173 D CB -0.171 40.607 40.800 -0.037 0.000 0.954 173 D HN 0.376 nan 8.370 nan 0.000 0.455 174 Q N 0.084 119.796 119.800 -0.147 0.000 2.084 174 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 174 Q C 2.402 178.260 176.000 -0.237 0.000 0.978 174 Q CA 0.852 56.574 55.803 -0.136 0.000 0.844 174 Q CB -0.007 28.667 28.738 -0.106 0.000 0.898 174 Q HN 0.157 nan 8.270 nan 0.000 0.426 175 V N 0.058 119.650 119.914 -0.537 0.000 2.295 175 V HA -0.264 3.857 4.120 0.001 0.000 0.246 175 V C 1.924 177.828 176.094 -0.318 0.000 1.049 175 V CA 1.686 63.519 62.300 -0.779 0.000 1.024 175 V CB -0.666 30.504 31.823 -1.088 0.000 0.648 175 V HN 0.331 nan 8.190 nan 0.000 0.447 176 Y N 0.373 120.506 120.300 -0.279 0.000 2.165 176 Y HA -0.207 4.343 4.550 0.001 0.000 0.286 176 Y C 2.986 178.914 175.900 0.047 0.000 1.155 176 Y CA 1.382 59.472 58.100 -0.016 0.000 1.164 176 Y CB -1.151 37.382 38.460 0.121 0.000 0.978 176 Y HN 0.264 nan 8.280 nan 0.000 0.513 177 S N -0.363 115.447 115.700 0.183 0.000 2.382 177 S HA -0.140 4.330 4.470 0.001 0.000 0.228 177 S C 2.028 176.719 174.600 0.151 0.000 1.027 177 S CA 1.166 59.452 58.200 0.143 0.000 0.991 177 S CB -0.415 62.841 63.200 0.093 0.000 0.823 177 S HN 0.423 nan 8.310 nan 0.000 0.469 178 L N 0.631 121.952 121.223 0.164 0.000 2.179 178 L HA 0.124 4.464 4.340 0.001 0.000 0.208 178 L C 2.433 179.576 176.870 0.455 0.000 1.096 178 L CA 0.542 55.577 54.840 0.324 0.000 0.779 178 L CB -0.350 41.991 42.059 0.470 0.000 0.922 178 L HN 0.320 nan 8.230 nan 0.000 0.443 179 L N 0.025 121.430 121.223 0.305 0.000 2.083 179 L HA -0.252 4.088 4.340 0.001 0.000 0.209 179 L C 2.465 179.493 176.870 0.262 0.000 1.083 179 L CA 1.298 56.294 54.840 0.261 0.000 0.752 179 L CB -0.380 41.602 42.059 -0.129 0.000 0.899 179 L HN 0.455 nan 8.230 nan 0.000 0.433 180 N N -0.216 118.627 118.700 0.239 0.000 2.120 180 N HA -0.171 4.569 4.740 0.001 0.000 0.188 180 N C 1.797 177.408 175.510 0.168 0.000 1.024 180 N CA 1.987 55.170 53.050 0.221 0.000 0.852 180 N CB 0.169 38.768 38.487 0.187 0.000 1.003 180 N HN 0.372 nan 8.380 nan 0.000 0.424 181 V N -2.211 117.786 119.914 0.138 0.000 2.719 181 V HA -0.013 4.108 4.120 0.001 0.000 0.252 181 V C 1.838 177.929 176.094 -0.005 0.000 1.065 181 V CA 1.111 63.425 62.300 0.024 0.000 1.086 181 V CB -1.052 30.719 31.823 -0.086 0.000 0.700 181 V HN 0.040 nan 8.190 nan 0.000 0.467 182 F N 0.404 120.421 119.950 0.111 0.000 2.234 182 F HA 0.298 4.826 4.527 0.001 0.000 0.296 182 F C 1.535 177.410 175.800 0.124 0.000 1.089 182 F CA 0.599 58.666 58.000 0.112 0.000 1.343 182 F CB 0.058 39.131 39.000 0.122 0.000 1.040 182 F HN 0.071 nan 8.300 nan 0.000 0.498 183 L N 0.000 121.417 121.223 0.323 0.000 2.949 183 L HA 0.000 4.340 4.340 0.001 0.000 0.249 183 L CA 0.000 54.984 54.840 0.240 0.000 0.813 183 L CB 0.000 42.199 42.059 0.233 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502