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 2cze_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRGV 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 0.000 176.387 176.300 0.145 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 I N 2.250 122.920 120.570 0.166 0.000 2.496 2 I HA 0.188 4.479 4.170 0.202 0.000 0.285 2 I C -0.221 176.003 176.117 0.178 0.000 1.080 2 I CA -0.361 61.038 61.300 0.166 0.000 1.404 2 I CB 0.978 39.072 38.000 0.157 0.000 1.403 2 I HN -0.184 nan 8.210 nan 0.000 0.539 3 V N 7.432 127.436 119.914 0.150 0.000 2.378 3 V HA 0.217 4.458 4.120 0.202 0.000 0.288 3 V C -0.183 175.959 176.094 0.079 0.000 1.016 3 V CA -0.697 61.665 62.300 0.103 0.000 0.840 3 V CB 1.631 33.493 31.823 0.066 0.000 0.994 3 V HN 0.414 nan 8.190 nan 0.000 0.431 4 L N 5.654 126.920 121.223 0.073 0.000 2.315 4 L HA 0.647 5.108 4.340 0.202 0.000 0.283 4 L C 0.638 177.548 176.870 0.066 0.000 1.089 4 L CA 0.230 55.117 54.840 0.079 0.000 0.833 4 L CB 0.768 42.873 42.059 0.078 0.000 1.170 4 L HN 0.724 nan 8.230 nan 0.000 0.442 5 A N 6.954 129.832 122.820 0.096 0.000 2.391 5 A HA 0.420 4.861 4.320 0.202 0.000 0.316 5 A C -0.148 177.497 177.584 0.101 0.000 1.381 5 A CA -0.445 51.641 52.037 0.082 0.000 0.998 5 A CB -0.439 18.620 19.000 0.098 0.000 1.147 5 A HN 0.770 nan 8.150 nan 0.000 0.545 6 L N 3.200 124.412 121.223 -0.019 0.000 2.387 6 L HA 0.166 4.627 4.340 0.202 0.000 0.267 6 L C -0.353 176.348 176.870 -0.283 0.000 1.197 6 L CA -0.251 54.496 54.840 -0.155 0.000 1.070 6 L CB 0.169 42.162 42.059 -0.110 0.000 1.349 6 L HN 0.579 nan 8.230 nan 0.000 0.422 7 D N 2.601 122.712 120.400 -0.481 0.000 3.168 7 D HA 0.142 4.904 4.640 0.202 0.000 0.255 7 D C 0.154 176.091 176.300 -0.606 0.000 1.314 7 D CA 0.186 53.947 54.000 -0.399 0.000 0.900 7 D CB 0.589 41.311 40.800 -0.130 0.000 1.072 7 D HN 0.208 nan 8.370 nan 0.000 0.487 8 V N -2.260 117.327 119.914 -0.544 0.000 2.881 8 V HA 0.360 4.601 4.120 0.202 0.000 0.316 8 V C 0.853 176.816 176.094 -0.220 0.000 1.070 8 V CA -0.770 61.262 62.300 -0.446 0.000 0.976 8 V CB 1.354 32.967 31.823 -0.350 0.000 1.038 8 V HN -0.041 nan 8.190 nan 0.000 0.446 9 Y N 0.097 120.349 120.300 -0.080 0.000 2.314 9 Y HA 0.225 4.897 4.550 0.202 0.000 0.294 9 Y C 1.227 177.105 175.900 -0.038 0.000 1.119 9 Y CA 0.264 58.339 58.100 -0.042 0.000 1.179 9 Y CB -0.283 38.165 38.460 -0.019 0.000 1.025 9 Y HN 0.686 nan 8.280 nan 0.000 0.541 10 E N -0.075 120.196 120.200 0.118 0.000 2.217 10 E HA 0.223 4.694 4.350 0.202 0.000 0.279 10 E C 1.418 178.029 176.600 0.018 0.000 1.068 10 E CA 0.388 56.823 56.400 0.059 0.000 0.882 10 E CB 0.869 30.597 29.700 0.046 0.000 1.039 10 E HN 0.313 nan 8.360 nan 0.000 0.418 11 G N 3.371 112.182 108.800 0.018 0.000 2.418 11 G HA2 -0.277 3.804 3.960 0.202 0.000 0.217 11 G HA3 -0.277 3.804 3.960 0.202 0.000 0.217 11 G C 1.037 175.936 174.900 -0.002 0.000 1.158 11 G CA 0.323 45.425 45.100 0.004 0.000 0.771 11 G HN 0.384 nan 8.290 nan 0.000 0.545 12 E N 0.156 120.358 120.200 0.003 0.000 2.152 12 E HA -0.054 4.417 4.350 0.202 0.000 0.192 12 E C 2.352 178.953 176.600 0.001 0.000 0.983 12 E CA 0.394 56.795 56.400 0.002 0.000 0.818 12 E CB -0.241 29.462 29.700 0.005 0.000 0.758 12 E HN 0.522 nan 8.360 nan 0.000 0.467 13 R N 0.796 121.296 120.500 -0.000 0.000 2.075 13 R HA -0.042 4.419 4.340 0.202 0.000 0.232 13 R C 2.183 178.474 176.300 -0.015 0.000 1.126 13 R CA 1.267 57.365 56.100 -0.003 0.000 0.963 13 R CB -0.124 30.174 30.300 -0.005 0.000 0.858 13 R HN 0.127 nan 8.270 nan 0.000 0.435 14 A N 1.222 124.023 122.820 -0.031 0.000 1.877 14 A HA -0.141 4.300 4.320 0.202 0.000 0.216 14 A C 2.161 179.733 177.584 -0.020 0.000 1.186 14 A CA 1.439 53.449 52.037 -0.044 0.000 0.620 14 A CB -0.518 18.448 19.000 -0.058 0.000 0.822 14 A HN 0.367 nan 8.150 nan 0.000 0.443 15 I N -0.548 120.014 120.570 -0.012 0.000 2.226 15 I HA -0.273 4.018 4.170 0.202 0.000 0.245 15 I C 2.546 178.664 176.117 0.002 0.000 1.100 15 I CA 1.880 63.177 61.300 -0.005 0.000 1.374 15 I CB -0.239 37.758 38.000 -0.004 0.000 1.057 15 I HN 0.410 nan 8.210 nan 0.000 0.413 16 K N 1.622 122.024 120.400 0.004 0.000 2.026 16 K HA -0.188 4.253 4.320 0.202 0.000 0.208 16 K C 2.130 178.741 176.600 0.018 0.000 1.048 16 K CA 1.636 57.929 56.287 0.010 0.000 0.929 16 K CB -0.116 32.391 32.500 0.011 0.000 0.713 16 K HN 0.224 nan 8.250 nan 0.000 0.439 17 I N 1.008 121.590 120.570 0.020 0.000 2.179 17 I HA -0.266 4.025 4.170 0.202 0.000 0.242 17 I C 2.534 178.675 176.117 0.039 0.000 1.088 17 I CA 1.215 62.538 61.300 0.037 0.000 1.357 17 I CB -0.409 37.619 38.000 0.047 0.000 1.051 17 I HN 0.299 nan 8.210 nan 0.000 0.409 18 A N 0.862 123.698 122.820 0.026 0.000 1.877 18 A HA -0.241 4.200 4.320 0.202 0.000 0.216 18 A C 2.316 179.914 177.584 0.024 0.000 1.186 18 A CA 1.758 53.811 52.037 0.026 0.000 0.620 18 A CB -0.490 18.517 19.000 0.012 0.000 0.822 18 A HN 0.322 nan 8.150 nan 0.000 0.443 19 K N 0.293 120.702 120.400 0.015 0.000 2.097 19 K HA -0.132 4.310 4.320 0.202 0.000 0.206 19 K C 2.356 178.965 176.600 0.014 0.000 1.049 19 K CA 1.628 57.920 56.287 0.009 0.000 0.933 19 K CB -0.215 32.288 32.500 0.005 0.000 0.717 19 K HN 0.677 nan 8.250 nan 0.000 0.442 20 S N 0.453 116.169 115.700 0.027 0.000 2.447 20 S HA -0.077 4.514 4.470 0.202 0.000 0.233 20 S C 1.863 176.504 174.600 0.068 0.000 1.006 20 S CA 1.018 59.241 58.200 0.039 0.000 0.957 20 S CB -0.219 63.006 63.200 0.042 0.000 0.773 20 S HN 0.195 nan 8.310 nan 0.000 0.507 21 V N -2.138 117.821 119.914 0.076 0.000 3.528 21 V HA 0.412 4.653 4.120 0.202 0.000 0.294 21 V C 1.880 178.030 176.094 0.093 0.000 1.404 21 V CA 0.170 62.550 62.300 0.134 0.000 1.065 21 V CB -0.447 31.451 31.823 0.125 0.000 0.904 21 V HN 0.338 nan 8.190 nan 0.000 0.435 22 K N 1.141 121.557 120.400 0.027 0.000 2.077 22 K HA -0.313 4.128 4.320 0.202 0.000 0.213 22 K C 1.660 178.218 176.600 -0.071 0.000 1.051 22 K CA 2.589 58.871 56.287 -0.009 0.000 0.929 22 K CB -0.291 32.196 32.500 -0.022 0.000 0.715 22 K HN 0.536 nan 8.250 nan 0.000 0.451 23 D N -0.637 119.650 120.400 -0.188 0.000 2.221 23 D HA -0.168 4.593 4.640 0.202 0.000 0.204 23 D C 1.053 177.025 176.300 -0.547 0.000 0.982 23 D CA 1.224 54.977 54.000 -0.412 0.000 0.857 23 D CB -0.084 40.323 40.800 -0.655 0.000 0.934 23 D HN 0.411 nan 8.370 nan 0.000 0.475 24 Y N -0.096 120.129 120.300 -0.124 0.000 2.458 24 Y HA 0.265 4.933 4.550 0.198 0.000 0.256 24 Y C 1.078 176.988 175.900 0.017 0.000 1.159 24 Y CA -0.474 57.541 58.100 -0.141 0.000 1.261 24 Y CB 0.043 38.394 38.460 -0.183 0.000 1.119 24 Y HN -0.050 nan 8.280 nan 0.000 0.524 25 I N -4.288 116.358 120.570 0.127 0.000 2.910 25 I HA 0.566 4.857 4.170 0.202 0.000 0.310 25 I C 0.487 176.675 176.117 0.118 0.000 1.043 25 I CA -0.687 60.694 61.300 0.135 0.000 1.053 25 I CB 2.260 40.328 38.000 0.112 0.000 1.242 25 I HN -0.317 nan 8.210 nan 0.000 0.452 26 S N 2.464 118.254 115.700 0.150 0.000 2.499 26 S HA 0.439 5.030 4.470 0.202 0.000 0.225 26 S C 0.365 175.047 174.600 0.137 0.000 1.050 26 S CA 0.186 58.488 58.200 0.171 0.000 0.928 26 S CB 0.185 63.552 63.200 0.279 0.000 0.803 26 S HN 0.604 nan 8.310 nan 0.000 0.506 27 M N 0.190 119.854 119.600 0.106 0.000 2.721 27 M HA 0.496 5.097 4.480 0.202 0.000 0.271 27 M C -1.889 174.431 176.300 0.032 0.000 1.259 27 M CA -0.413 54.915 55.300 0.046 0.000 0.835 27 M CB 2.257 34.841 32.600 -0.026 0.000 1.689 27 M HN -0.055 nan 8.290 nan 0.000 0.470 28 I N 1.153 121.728 120.570 0.010 0.000 2.509 28 I HA 0.445 4.737 4.170 0.202 0.000 0.293 28 I C -0.702 175.401 176.117 -0.024 0.000 1.020 28 I CA -0.683 60.618 61.300 0.002 0.000 1.088 28 I CB 2.145 40.144 38.000 -0.002 0.000 1.267 28 I HN 0.505 nan 8.210 nan 0.000 0.430 29 K N 6.332 126.715 120.400 -0.029 0.000 2.307 29 K HA 0.611 5.052 4.320 0.202 0.000 0.263 29 K C -1.036 175.520 176.600 -0.073 0.000 0.973 29 K CA -0.579 55.673 56.287 -0.058 0.000 0.846 29 K CB 1.745 34.214 32.500 -0.051 0.000 1.100 29 K HN 0.498 nan 8.250 nan 0.000 0.438 30 V N 1.365 121.213 119.914 -0.111 0.000 2.630 30 V HA 0.624 4.865 4.120 0.202 0.000 0.305 30 V C -0.715 175.260 176.094 -0.198 0.000 1.046 30 V CA -0.741 61.479 62.300 -0.133 0.000 0.934 30 V CB 1.627 33.372 31.823 -0.130 0.000 1.003 30 V HN 0.834 nan 8.190 nan 0.000 0.451 31 N N 1.824 120.415 118.700 -0.181 0.000 2.966 31 N HA 0.445 5.306 4.740 0.202 0.000 0.314 31 N C 0.376 175.780 175.510 -0.177 0.000 1.397 31 N CA -0.725 52.180 53.050 -0.242 0.000 0.776 31 N CB 1.739 40.161 38.487 -0.107 0.000 1.576 31 N HN 0.840 nan 8.380 nan 0.000 0.592 32 W N 0.598 121.895 121.300 -0.005 0.000 2.350 32 W HA -0.011 4.774 4.660 0.209 0.000 0.289 32 W C -0.861 175.686 176.519 0.045 0.000 1.215 32 W CA 0.584 57.936 57.345 0.011 0.000 1.236 32 W CB -1.097 28.373 29.460 0.016 0.000 1.130 32 W HN 0.582 nan 8.180 nan 0.000 0.541 33 P HA -0.236 nan 4.420 nan 0.000 0.215 33 P C 1.736 179.196 177.300 0.266 0.000 1.157 33 P CA 1.408 64.678 63.100 0.284 0.000 0.874 33 P CB -0.238 31.521 31.700 0.098 0.000 0.790 34 L N -1.077 120.213 121.223 0.112 0.000 2.109 34 L HA -0.059 4.402 4.340 0.202 0.000 0.207 34 L C 2.166 179.087 176.870 0.085 0.000 1.086 34 L CA 1.585 56.467 54.840 0.070 0.000 0.760 34 L CB -1.098 40.947 42.059 -0.022 0.000 0.910 34 L HN -0.131 nan 8.230 nan 0.000 0.437 35 I N -1.082 119.545 120.570 0.095 0.000 2.226 35 I HA -0.327 3.964 4.170 0.202 0.000 0.245 35 I C 2.353 178.557 176.117 0.145 0.000 1.100 35 I CA 1.323 62.691 61.300 0.114 0.000 1.374 35 I CB -0.296 37.797 38.000 0.154 0.000 1.057 35 I HN 0.248 nan 8.210 nan 0.000 0.413 36 L N 0.210 121.545 121.223 0.187 0.000 2.046 36 L HA -0.144 4.317 4.340 0.202 0.000 0.208 36 L C 2.544 179.440 176.870 0.044 0.000 1.077 36 L CA 1.649 56.554 54.840 0.109 0.000 0.747 36 L CB -0.929 41.190 42.059 0.100 0.000 0.896 36 L HN 0.325 nan 8.230 nan 0.000 0.432 37 G N -2.028 106.817 108.800 0.075 0.000 2.511 37 G HA2 -0.101 3.980 3.960 0.202 0.000 0.217 37 G HA3 -0.101 3.980 3.960 0.202 0.000 0.217 37 G C 1.423 176.344 174.900 0.035 0.000 1.133 37 G CA 0.752 45.872 45.100 0.033 0.000 0.792 37 G HN 0.377 nan 8.290 nan 0.000 0.539 38 S N -1.012 114.715 115.700 0.045 0.000 2.687 38 S HA 0.502 5.094 4.470 0.202 0.000 0.247 38 S C 0.693 175.306 174.600 0.022 0.000 1.050 38 S CA 0.326 58.542 58.200 0.028 0.000 1.063 38 S CB 1.376 64.590 63.200 0.024 0.000 1.039 38 S HN 1.253 nan 8.310 nan 0.000 0.580 39 G N 0.904 109.723 108.800 0.033 0.000 2.675 39 G HA2 -0.134 3.948 3.960 0.202 0.000 0.686 39 G HA3 -0.134 3.948 3.960 0.202 0.000 0.686 39 G C 0.258 175.177 174.900 0.031 0.000 1.215 39 G CA -0.366 44.753 45.100 0.032 0.000 0.777 39 G HN 0.295 nan 8.290 nan 0.000 0.638 40 V N 0.532 120.468 119.914 0.035 0.000 2.720 40 V HA -0.071 4.170 4.120 0.202 0.000 0.256 40 V C 2.341 178.434 176.094 -0.002 0.000 1.082 40 V CA 3.037 65.348 62.300 0.018 0.000 1.101 40 V CB -0.392 31.448 31.823 0.027 0.000 0.693 40 V HN 0.917 nan 8.190 nan 0.000 0.479 41 D N -0.532 119.869 120.400 0.003 0.000 2.351 41 D HA -0.174 4.587 4.640 0.202 0.000 0.216 41 D C 1.733 178.028 176.300 -0.008 0.000 0.968 41 D CA 0.856 54.854 54.000 -0.003 0.000 0.899 41 D CB -0.229 40.572 40.800 0.000 0.000 0.907 41 D HN 0.491 nan 8.370 nan 0.000 0.514 42 I N 0.187 120.753 120.570 -0.008 0.000 2.567 42 I HA -0.164 4.127 4.170 0.202 0.000 0.257 42 I C 1.687 177.790 176.117 -0.023 0.000 1.184 42 I CA 0.931 62.223 61.300 -0.013 0.000 1.451 42 I CB -0.121 37.873 38.000 -0.010 0.000 1.089 42 I HN 0.152 nan 8.210 nan 0.000 0.441 43 I N -0.052 120.499 120.570 -0.032 0.000 2.202 43 I HA -0.287 4.004 4.170 0.202 0.000 0.242 43 I C 2.675 178.775 176.117 -0.030 0.000 1.091 43 I CA 1.373 62.648 61.300 -0.041 0.000 1.368 43 I CB -0.522 37.444 38.000 -0.057 0.000 1.058 43 I HN 0.204 nan 8.210 nan 0.000 0.410 44 R N 1.160 121.646 120.500 -0.023 0.000 2.081 44 R HA -0.142 4.319 4.340 0.202 0.000 0.235 44 R C 2.471 178.762 176.300 -0.015 0.000 1.131 44 R CA 1.332 57.422 56.100 -0.018 0.000 0.960 44 R CB -0.088 30.205 30.300 -0.013 0.000 0.856 44 R HN 0.279 nan 8.270 nan 0.000 0.436 45 R N 0.269 120.761 120.500 -0.013 0.000 2.096 45 R HA -0.094 4.367 4.340 0.202 0.000 0.235 45 R C 2.411 178.704 176.300 -0.012 0.000 1.127 45 R CA 1.211 57.304 56.100 -0.011 0.000 0.968 45 R CB -0.349 29.946 30.300 -0.009 0.000 0.861 45 R HN 0.301 nan 8.270 nan 0.000 0.440 46 L N 0.811 122.025 121.223 -0.015 0.000 2.056 46 L HA -0.179 4.283 4.340 0.202 0.000 0.207 46 L C 2.709 179.572 176.870 -0.012 0.000 1.078 46 L CA 1.363 56.195 54.840 -0.014 0.000 0.749 46 L CB -0.365 41.682 42.059 -0.020 0.000 0.901 46 L HN 0.166 nan 8.230 nan 0.000 0.433 47 K N 0.411 120.802 120.400 -0.015 0.000 2.057 47 K HA -0.195 4.246 4.320 0.202 0.000 0.207 47 K C 1.874 178.467 176.600 -0.011 0.000 1.049 47 K CA 1.498 57.777 56.287 -0.013 0.000 0.931 47 K CB 0.051 32.541 32.500 -0.018 0.000 0.714 47 K HN 0.352 nan 8.250 nan 0.000 0.440 48 E N 0.126 120.319 120.200 -0.011 0.000 2.150 48 E HA -0.148 4.323 4.350 0.202 0.000 0.193 48 E C 1.771 178.367 176.600 -0.008 0.000 0.985 48 E CA 0.761 57.156 56.400 -0.009 0.000 0.814 48 E CB 0.132 29.827 29.700 -0.009 0.000 0.752 48 E HN 0.315 nan 8.360 nan 0.000 0.466 49 E N -0.125 120.071 120.200 -0.008 0.000 2.299 49 E HA -0.064 4.407 4.350 0.202 0.000 0.193 49 E C 1.975 178.571 176.600 -0.006 0.000 0.998 49 E CA 1.350 57.746 56.400 -0.006 0.000 0.851 49 E CB 0.322 30.019 29.700 -0.006 0.000 0.795 49 E HN 0.381 nan 8.360 nan 0.000 0.492 50 T N -4.507 110.044 114.554 -0.006 0.000 2.964 50 T HA 0.306 4.777 4.350 0.202 0.000 0.249 50 T C 1.575 176.273 174.700 -0.004 0.000 1.000 50 T CA 0.724 62.822 62.100 -0.004 0.000 0.992 50 T CB 0.699 69.567 68.868 0.000 0.000 1.087 50 T HN 0.150 nan 8.240 nan 0.000 0.489 51 G N 1.505 110.303 108.800 -0.003 0.000 2.162 51 G HA2 -0.213 3.868 3.960 0.202 0.000 0.260 51 G HA3 -0.213 3.868 3.960 0.202 0.000 0.260 51 G C 0.193 175.096 174.900 0.006 0.000 0.976 51 G CA 0.493 45.593 45.100 -0.001 0.000 0.655 51 G HN 1.582 nan 8.290 nan 0.000 0.533 52 V N -3.065 116.855 119.914 0.010 0.000 2.975 52 V HA 0.835 5.076 4.120 0.202 0.000 0.318 52 V C 0.467 176.572 176.094 0.020 0.000 1.077 52 V CA -1.389 60.924 62.300 0.023 0.000 1.000 52 V CB 1.736 33.578 31.823 0.032 0.000 1.066 52 V HN 0.284 nan 8.190 nan 0.000 0.452 53 E N 1.658 121.880 120.200 0.037 0.000 2.390 53 E HA 0.341 4.812 4.350 0.202 0.000 0.261 53 E C -0.932 175.688 176.600 0.033 0.000 1.076 53 E CA -0.373 56.050 56.400 0.038 0.000 0.905 53 E CB 0.952 30.714 29.700 0.104 0.000 0.984 53 E HN 0.499 nan 8.360 nan 0.000 0.427 54 I N 3.029 123.611 120.570 0.020 0.000 2.406 54 I HA 0.333 4.624 4.170 0.202 0.000 0.290 54 I C -0.041 176.094 176.117 0.029 0.000 0.999 54 I CA -0.511 60.791 61.300 0.002 0.000 1.124 54 I CB 1.055 39.036 38.000 -0.032 0.000 1.289 54 I HN 0.401 nan 8.210 nan 0.000 0.441 55 I N 4.765 125.336 120.570 0.001 0.000 2.336 55 I HA 0.458 4.749 4.170 0.202 0.000 0.292 55 I C 0.461 176.515 176.117 -0.104 0.000 0.991 55 I CA -0.581 60.713 61.300 -0.010 0.000 1.227 55 I CB 1.815 39.771 38.000 -0.074 0.000 1.366 55 I HN 0.660 nan 8.210 nan 0.000 0.466 56 A N 4.616 127.340 122.820 -0.161 0.000 2.294 56 A HA 0.245 4.687 4.320 0.202 0.000 0.316 56 A C -0.284 177.120 177.584 -0.300 0.000 1.359 56 A CA -0.414 51.459 52.037 -0.274 0.000 0.956 56 A CB 0.042 18.830 19.000 -0.353 0.000 1.155 56 A HN 0.665 nan 8.150 nan 0.000 0.544 57 D N 3.424 123.645 120.400 -0.298 0.000 2.517 57 D HA 0.257 5.018 4.640 0.202 0.000 0.220 57 D C 0.708 176.764 176.300 -0.407 0.000 1.158 57 D CA -0.005 53.834 54.000 -0.268 0.000 0.992 57 D CB 0.064 40.754 40.800 -0.183 0.000 1.058 57 D HN 0.509 nan 8.370 nan 0.000 0.516 58 L N 1.966 122.936 121.223 -0.422 0.000 2.477 58 L HA 0.100 4.561 4.340 0.202 0.000 0.220 58 L C 1.034 177.902 176.870 -0.004 0.000 1.106 58 L CA -0.218 54.332 54.840 -0.483 0.000 0.851 58 L CB -0.158 41.658 42.059 -0.404 0.000 0.994 58 L HN 0.141 nan 8.230 nan 0.000 0.462 59 K N 1.444 121.800 120.400 -0.074 0.000 3.077 59 K HA -0.160 4.281 4.320 0.202 0.000 0.264 59 K C -0.128 176.544 176.600 0.119 0.000 1.008 59 K CA 0.554 56.812 56.287 -0.048 0.000 0.740 59 K CB -2.055 30.493 32.500 0.080 0.000 1.273 59 K HN 0.349 nan 8.250 nan 0.000 0.477 60 L N 0.174 121.433 121.223 0.059 0.000 2.578 60 L HA 0.009 4.470 4.340 0.202 0.000 0.279 60 L C 1.083 177.978 176.870 0.041 0.000 1.227 60 L CA 0.795 55.686 54.840 0.084 0.000 0.900 60 L CB 0.278 42.356 42.059 0.033 0.000 1.144 60 L HN 0.419 nan 8.230 nan 0.000 0.496 61 A N 2.619 125.451 122.820 0.020 0.000 3.214 61 A HA 0.276 4.717 4.320 0.202 0.000 0.203 61 A C -0.576 176.958 177.584 -0.083 0.000 0.960 61 A CA -0.535 51.432 52.037 -0.116 0.000 1.113 61 A CB 0.057 18.962 19.000 -0.159 0.000 1.280 61 A HN 0.679 nan 8.150 nan 0.000 0.573 62 D N 0.074 120.448 120.400 -0.043 0.000 2.689 62 D HA 0.554 5.315 4.640 0.202 0.000 0.255 62 D C 0.514 176.799 176.300 -0.025 0.000 1.113 62 D CA -0.361 53.625 54.000 -0.024 0.000 1.115 62 D CB 1.604 42.402 40.800 -0.003 0.000 1.334 62 D HN 0.488 nan 8.370 nan 0.000 0.621 63 I N -1.865 118.697 120.570 -0.012 0.000 3.004 63 I HA 0.217 4.508 4.170 0.202 0.000 0.287 63 I C -1.787 174.329 176.117 -0.001 0.000 1.144 63 I CA -1.306 59.990 61.300 -0.006 0.000 1.353 63 I CB 0.300 38.300 38.000 -0.001 0.000 1.417 63 I HN 0.120 nan 8.210 nan 0.000 0.602 64 P HA -0.187 nan 4.420 nan 0.000 0.215 64 P C 1.187 178.496 177.300 0.015 0.000 1.157 64 P CA 1.909 65.015 63.100 0.010 0.000 0.874 64 P CB -0.036 31.671 31.700 0.012 0.000 0.790 65 N N -1.634 117.074 118.700 0.012 0.000 2.120 65 N HA -0.126 4.735 4.740 0.202 0.000 0.188 65 N C 1.506 177.026 175.510 0.016 0.000 1.024 65 N CA 1.913 54.971 53.050 0.014 0.000 0.852 65 N CB -0.763 37.730 38.487 0.010 0.000 1.003 65 N HN 0.004 nan 8.380 nan 0.000 0.424 66 T N 0.003 114.564 114.554 0.012 0.000 2.812 66 T HA -0.027 4.444 4.350 0.202 0.000 0.264 66 T C 1.519 176.235 174.700 0.025 0.000 1.042 66 T CA 0.944 63.052 62.100 0.014 0.000 1.140 66 T CB -0.382 68.489 68.868 0.005 0.000 0.870 66 T HN 0.264 nan 8.240 nan 0.000 0.445 67 N N 0.979 119.693 118.700 0.025 0.000 2.149 67 N HA -0.067 4.794 4.740 0.202 0.000 0.188 67 N C 1.857 177.393 175.510 0.045 0.000 1.019 67 N CA 0.951 54.021 53.050 0.033 0.000 0.857 67 N CB -0.269 38.232 38.487 0.023 0.000 0.997 67 N HN 0.363 nan 8.380 nan 0.000 0.426 68 R N 0.628 121.153 120.500 0.043 0.000 2.070 68 R HA -0.020 4.441 4.340 0.202 0.000 0.233 68 R C 2.059 178.392 176.300 0.055 0.000 1.137 68 R CA 1.009 57.141 56.100 0.054 0.000 0.945 68 R CB -0.356 29.969 30.300 0.041 0.000 0.845 68 R HN 0.185 nan 8.270 nan 0.000 0.430 69 L N 0.501 121.749 121.223 0.041 0.000 2.042 69 L HA -0.223 4.238 4.340 0.202 0.000 0.210 69 L C 2.480 179.378 176.870 0.047 0.000 1.076 69 L CA 1.381 56.244 54.840 0.039 0.000 0.749 69 L CB -0.399 41.676 42.059 0.027 0.000 0.893 69 L HN 0.302 nan 8.230 nan 0.000 0.432 70 I N -0.271 120.331 120.570 0.052 0.000 2.163 70 I HA -0.247 4.044 4.170 0.202 0.000 0.240 70 I C 2.836 178.972 176.117 0.032 0.000 1.081 70 I CA 1.168 62.509 61.300 0.069 0.000 1.353 70 I CB -0.538 37.527 38.000 0.108 0.000 1.054 70 I HN 0.168 nan 8.210 nan 0.000 0.407 71 A N 1.590 124.419 122.820 0.015 0.000 1.940 71 A HA -0.253 4.188 4.320 0.202 0.000 0.219 71 A C 2.430 180.071 177.584 0.094 0.000 1.176 71 A CA 2.092 54.105 52.037 -0.040 0.000 0.631 71 A CB -0.796 18.243 19.000 0.065 0.000 0.814 71 A HN 0.535 nan 8.150 nan 0.000 0.446 72 R N -0.553 120.027 120.500 0.132 0.000 2.096 72 R HA -0.149 4.312 4.340 0.202 0.000 0.235 72 R C 1.933 178.296 176.300 0.104 0.000 1.127 72 R CA 1.911 58.100 56.100 0.149 0.000 0.968 72 R CB -0.300 30.055 30.300 0.093 0.000 0.861 72 R HN 0.297 nan 8.270 nan 0.000 0.440 73 K N 0.828 121.264 120.400 0.059 0.000 2.103 73 K HA 0.005 4.446 4.320 0.202 0.000 0.204 73 K C 1.873 178.482 176.600 0.016 0.000 1.052 73 K CA 1.396 57.707 56.287 0.040 0.000 0.945 73 K CB -0.047 32.477 32.500 0.040 0.000 0.722 73 K HN 0.119 nan 8.250 nan 0.000 0.443 74 V N 0.371 120.262 119.914 -0.039 0.000 2.407 74 V HA -0.118 4.124 4.120 0.202 0.000 0.245 74 V C 1.896 177.923 176.094 -0.111 0.000 1.041 74 V CA 1.390 63.614 62.300 -0.127 0.000 1.040 74 V CB -0.572 31.095 31.823 -0.260 0.000 0.671 74 V HN 0.138 nan 8.190 nan 0.000 0.455 75 F N 1.733 121.652 119.950 -0.051 0.000 2.186 75 F HA 0.009 4.653 4.527 0.195 0.000 0.299 75 F C 2.420 178.184 175.800 -0.060 0.000 1.090 75 F CA 1.322 59.280 58.000 -0.070 0.000 1.307 75 F CB -1.279 37.681 39.000 -0.067 0.000 1.019 75 F HN 0.204 nan 8.300 nan 0.000 0.489 76 G N -0.805 108.084 108.800 0.150 0.000 2.470 76 G HA2 -0.105 3.976 3.960 0.202 0.000 0.220 76 G HA3 -0.105 3.976 3.960 0.202 0.000 0.220 76 G C 1.712 176.634 174.900 0.037 0.000 1.121 76 G CA 0.678 45.821 45.100 0.072 0.000 0.766 76 G HN 0.431 nan 8.290 nan 0.000 0.553 77 A N -0.653 122.181 122.820 0.023 0.000 2.251 77 A HA 0.496 4.937 4.320 0.202 0.000 0.209 77 A C 1.888 179.468 177.584 -0.007 0.000 1.187 77 A CA 1.296 53.333 52.037 -0.000 0.000 0.823 77 A CB -0.224 18.767 19.000 -0.016 0.000 0.846 77 A HN 1.476 nan 8.150 nan 0.000 0.486 78 G N -2.247 106.557 108.800 0.007 0.000 2.192 78 G HA2 0.174 4.255 3.960 0.202 0.000 0.193 78 G HA3 0.174 4.255 3.960 0.202 0.000 0.193 78 G C 0.413 175.306 174.900 -0.012 0.000 0.999 78 G CA -0.005 45.092 45.100 -0.005 0.000 0.659 78 G HN 1.471 nan 8.290 nan 0.000 0.503 79 A N 0.430 123.244 122.820 -0.011 0.000 2.511 79 A HA 0.508 4.949 4.320 0.202 0.000 0.242 79 A C 1.116 178.712 177.584 0.019 0.000 1.069 79 A CA 1.012 53.023 52.037 -0.043 0.000 0.763 79 A CB 0.275 19.169 19.000 -0.178 0.000 1.001 79 A HN 0.214 nan 8.150 nan 0.000 0.498 80 D N -0.127 120.212 120.400 -0.101 0.000 2.301 80 D HA 0.122 4.883 4.640 0.202 0.000 0.206 80 D C -0.631 175.269 176.300 -0.668 0.000 0.979 80 D CA 1.510 55.282 54.000 -0.379 0.000 0.874 80 D CB 0.178 40.697 40.800 -0.469 0.000 0.968 80 D HN 0.634 nan 8.370 nan 0.000 0.510 81 Y N -0.712 119.584 120.300 -0.008 0.000 2.571 81 Y HA 0.437 5.117 4.550 0.216 0.000 0.341 81 Y C -0.441 175.392 175.900 -0.112 0.000 1.076 81 Y CA -1.062 57.033 58.100 -0.010 0.000 1.029 81 Y CB 2.102 40.453 38.460 -0.182 0.000 1.308 81 Y HN -0.435 nan 8.280 nan 0.000 0.461 82 V N 3.938 123.879 119.914 0.045 0.000 2.531 82 V HA 0.434 4.675 4.120 0.202 0.000 0.301 82 V C -0.370 175.684 176.094 -0.066 0.000 1.034 82 V CA -0.846 61.343 62.300 -0.186 0.000 0.865 82 V CB 1.897 33.430 31.823 -0.483 0.000 0.995 82 V HN 0.599 nan 8.190 nan 0.000 0.424 83 I N 5.644 126.144 120.570 -0.117 0.000 2.395 83 I HA 0.480 4.771 4.170 0.202 0.000 0.289 83 I C -0.164 175.880 176.117 -0.121 0.000 1.023 83 I CA -0.379 60.861 61.300 -0.101 0.000 1.350 83 I CB 1.531 39.452 38.000 -0.132 0.000 1.409 83 I HN 0.516 nan 8.210 nan 0.000 0.507 84 V N 3.071 122.924 119.914 -0.101 0.000 2.823 84 V HA 0.506 4.747 4.120 0.202 0.000 0.312 84 V C -0.181 175.826 176.094 -0.146 0.000 1.072 84 V CA -0.870 61.371 62.300 -0.099 0.000 0.937 84 V CB 1.747 33.547 31.823 -0.039 0.000 1.013 84 V HN 0.545 nan 8.190 nan 0.000 0.430 85 H N 2.037 121.020 119.070 -0.145 0.000 2.615 85 H HA 0.383 5.062 4.556 0.205 0.000 0.363 85 H C 0.883 176.043 175.328 -0.281 0.000 1.148 85 H CA 0.720 56.632 56.048 -0.227 0.000 1.401 85 H CB 2.085 31.582 29.762 -0.441 0.000 1.461 85 H HN 0.918 nan 8.280 nan 0.000 0.588 86 T N 2.794 117.261 114.554 -0.145 0.000 3.040 86 T HA -0.071 4.400 4.350 0.202 0.000 0.252 86 T C 1.828 176.421 174.700 -0.179 0.000 1.064 86 T CA 0.256 62.232 62.100 -0.206 0.000 1.110 86 T CB -0.029 68.639 68.868 -0.334 0.000 0.921 86 T HN 0.613 nan 8.240 nan 0.000 0.480 87 F N 1.363 121.159 119.950 -0.257 0.000 2.333 87 F HA 0.049 4.697 4.527 0.201 0.000 0.300 87 F C 1.604 177.417 175.800 0.023 0.000 1.083 87 F CA 0.247 58.218 58.000 -0.049 0.000 1.395 87 F CB -0.992 37.987 39.000 -0.035 0.000 1.056 87 F HN -0.095 nan 8.300 nan 0.000 0.529 88 V N 1.210 120.877 119.914 -0.413 0.000 3.510 88 V HA 0.318 4.559 4.120 0.202 0.000 0.270 88 V C 1.148 177.209 176.094 -0.055 0.000 1.201 88 V CA 0.723 62.878 62.300 -0.242 0.000 1.166 88 V CB -1.150 30.436 31.823 -0.396 0.000 0.825 88 V HN 0.867 nan 8.190 nan 0.000 0.484 89 G N -0.015 108.781 108.800 -0.006 0.000 2.587 89 G HA2 -0.156 3.925 3.960 0.202 0.000 0.686 89 G HA3 -0.156 3.925 3.960 0.202 0.000 0.686 89 G C 0.244 175.159 174.900 0.025 0.000 1.236 89 G CA 0.051 45.174 45.100 0.039 0.000 0.820 89 G HN 0.145 nan 8.290 nan 0.000 0.645 90 R N 0.279 120.806 120.500 0.046 0.000 2.083 90 R HA -0.162 4.299 4.340 0.202 0.000 0.237 90 R C 2.530 178.846 176.300 0.028 0.000 1.137 90 R CA 2.750 58.875 56.100 0.041 0.000 0.951 90 R CB -0.390 29.939 30.300 0.049 0.000 0.851 90 R HN 0.731 nan 8.270 nan 0.000 0.434 91 D N -0.374 120.040 120.400 0.024 0.000 2.149 91 D HA -0.126 4.636 4.640 0.202 0.000 0.198 91 D C 1.615 177.923 176.300 0.014 0.000 0.990 91 D CA 1.628 55.640 54.000 0.019 0.000 0.839 91 D CB -0.508 40.303 40.800 0.018 0.000 0.948 91 D HN 0.130 nan 8.370 nan 0.000 0.460 92 S N -0.311 115.390 115.700 0.003 0.000 2.406 92 S HA -0.042 4.549 4.470 0.202 0.000 0.228 92 S C 2.242 176.843 174.600 0.001 0.000 1.020 92 S CA 0.661 58.858 58.200 -0.006 0.000 0.965 92 S CB -0.170 63.009 63.200 -0.035 0.000 0.798 92 S HN 0.196 nan 8.310 nan 0.000 0.488 93 V N 2.364 122.280 119.914 0.002 0.000 2.307 93 V HA -0.159 4.082 4.120 0.202 0.000 0.245 93 V C 2.379 178.494 176.094 0.036 0.000 1.045 93 V CA 1.377 63.687 62.300 0.015 0.000 1.024 93 V CB -0.564 31.270 31.823 0.018 0.000 0.651 93 V HN 0.462 nan 8.190 nan 0.000 0.449 94 M N 0.030 119.650 119.600 0.033 0.000 2.213 94 M HA -0.099 4.502 4.480 0.202 0.000 0.263 94 M C 2.405 178.728 176.300 0.040 0.000 1.062 94 M CA 2.018 57.339 55.300 0.036 0.000 1.105 94 M CB -1.512 31.106 32.600 0.030 0.000 1.385 94 M HN 0.412 nan 8.290 nan 0.000 0.417 95 A N -0.071 122.772 122.820 0.037 0.000 1.978 95 A HA -0.058 4.384 4.320 0.202 0.000 0.220 95 A C 2.419 180.043 177.584 0.068 0.000 1.170 95 A CA 1.671 53.733 52.037 0.042 0.000 0.636 95 A CB -0.723 18.297 19.000 0.034 0.000 0.810 95 A HN 0.331 nan 8.150 nan 0.000 0.448 96 V N -0.526 119.438 119.914 0.083 0.000 2.500 96 V HA -0.106 4.135 4.120 0.202 0.000 0.243 96 V C 2.356 178.560 176.094 0.183 0.000 1.039 96 V CA 1.855 64.244 62.300 0.150 0.000 1.053 96 V CB -0.517 31.378 31.823 0.120 0.000 0.695 96 V HN 0.614 nan 8.190 nan 0.000 0.463 97 K N 0.459 120.926 120.400 0.112 0.000 2.209 97 K HA -0.198 4.243 4.320 0.202 0.000 0.204 97 K C 1.945 178.554 176.600 0.016 0.000 1.048 97 K CA 1.486 57.819 56.287 0.078 0.000 0.940 97 K CB -0.054 32.484 32.500 0.063 0.000 0.729 97 K HN 0.564 nan 8.250 nan 0.000 0.451 98 E N 0.091 120.302 120.200 0.018 0.000 2.338 98 E HA -0.137 4.335 4.350 0.202 0.000 0.197 98 E C 1.450 178.012 176.600 -0.064 0.000 1.007 98 E CA 0.665 57.055 56.400 -0.016 0.000 0.849 98 E CB 0.127 29.828 29.700 0.003 0.000 0.774 98 E HN 0.356 nan 8.360 nan 0.000 0.506 99 L N -0.863 120.316 121.223 -0.074 0.000 2.590 99 L HA 0.286 4.747 4.340 0.202 0.000 0.227 99 L C 0.990 177.407 176.870 -0.755 0.000 1.099 99 L CA -0.017 54.700 54.840 -0.204 0.000 0.872 99 L CB 0.691 42.793 42.059 0.070 0.000 1.088 99 L HN 0.062 nan 8.230 nan 0.000 0.479 100 G N -0.515 107.825 108.800 -0.767 0.000 2.315 100 G HA2 0.119 4.200 3.960 0.202 0.000 0.294 100 G HA3 0.119 4.200 3.960 0.202 0.000 0.294 100 G C -1.562 173.117 174.900 -0.368 0.000 1.300 100 G CA -0.839 43.600 45.100 -1.102 0.000 0.843 100 G HN -0.071 nan 8.290 nan 0.000 0.527 101 E N -0.180 119.896 120.200 -0.208 0.000 2.360 101 E HA 0.428 4.899 4.350 0.202 0.000 0.269 101 E C 0.229 177.010 176.600 0.301 0.000 1.022 101 E CA 0.108 56.550 56.400 0.070 0.000 0.887 101 E CB 1.276 30.967 29.700 -0.016 0.000 0.990 101 E HN 0.575 nan 8.360 nan 0.000 0.426 102 I N -0.862 119.883 120.570 0.292 0.000 2.957 102 I HA 0.604 4.895 4.170 0.202 0.000 0.310 102 I C -0.727 175.538 176.117 0.247 0.000 1.063 102 I CA -1.216 60.239 61.300 0.258 0.000 1.033 102 I CB 1.642 39.750 38.000 0.179 0.000 1.230 102 I HN 0.350 nan 8.210 nan 0.000 0.447 103 I N 3.435 124.098 120.570 0.154 0.000 2.466 103 I HA 0.404 4.695 4.170 0.202 0.000 0.289 103 I C -0.609 175.530 176.117 0.037 0.000 1.026 103 I CA -0.477 60.890 61.300 0.111 0.000 1.078 103 I CB 2.041 40.083 38.000 0.069 0.000 1.249 103 I HN 0.505 nan 8.210 nan 0.000 0.429 104 M N 5.754 125.373 119.600 0.031 0.000 2.264 104 M HA 0.387 4.988 4.480 0.202 0.000 0.352 104 M C -0.509 175.775 176.300 -0.025 0.000 1.173 104 M CA -0.867 54.429 55.300 -0.006 0.000 1.075 104 M CB 1.865 34.475 32.600 0.016 0.000 1.621 104 M HN 0.198 nan 8.290 nan 0.000 0.457 105 V N 4.382 124.250 119.914 -0.077 0.000 2.521 105 V HA 0.042 4.284 4.120 0.202 0.000 0.286 105 V C 0.696 176.773 176.094 -0.028 0.000 1.034 105 V CA 0.034 62.300 62.300 -0.057 0.000 1.045 105 V CB 0.971 32.724 31.823 -0.116 0.000 0.974 105 V HN 0.848 nan 8.190 nan 0.000 0.480 106 V N 3.500 123.450 119.914 0.059 0.000 2.743 106 V HA 0.235 4.476 4.120 0.202 0.000 0.237 106 V C 0.607 176.852 176.094 0.251 0.000 1.113 106 V CA 0.627 63.023 62.300 0.161 0.000 1.141 106 V CB 0.513 32.445 31.823 0.182 0.000 0.873 106 V HN 0.926 nan 8.190 nan 0.000 0.486 107 E N -0.113 120.199 120.200 0.187 0.000 2.278 107 E HA 0.477 4.948 4.350 0.202 0.000 0.272 107 E C -1.081 175.607 176.600 0.147 0.000 0.890 107 E CA -0.425 56.086 56.400 0.185 0.000 0.770 107 E CB 1.649 31.440 29.700 0.151 0.000 1.212 107 E HN 0.239 nan 8.360 nan 0.000 0.415 108 M N 1.727 121.426 119.600 0.165 0.000 2.267 108 M HA 0.188 4.789 4.480 0.202 0.000 0.303 108 M C 1.287 177.676 176.300 0.149 0.000 1.164 108 M CA -0.190 55.230 55.300 0.199 0.000 1.060 108 M CB 1.358 34.176 32.600 0.365 0.000 1.455 108 M HN 0.685 nan 8.290 nan 0.000 0.483 109 S N -1.244 114.577 115.700 0.202 0.000 2.501 109 S HA 0.004 4.596 4.470 0.202 0.000 0.220 109 S C 0.578 175.260 174.600 0.137 0.000 0.997 109 S CA -0.113 58.168 58.200 0.136 0.000 0.919 109 S CB -0.477 62.792 63.200 0.116 0.000 0.778 109 S HN 0.767 nan 8.310 nan 0.000 0.523 110 H N 0.733 119.830 119.070 0.044 0.000 2.508 110 H HA 0.451 5.127 4.556 0.201 0.000 0.358 110 H C -2.406 172.937 175.328 0.026 0.000 1.212 110 H CA -2.005 54.064 56.048 0.036 0.000 1.356 110 H CB -0.350 29.439 29.762 0.046 0.000 1.525 110 H HN -0.110 nan 8.280 nan 0.000 0.578 111 P HA -0.109 nan 4.420 nan 0.000 0.216 111 P C 1.709 178.889 177.300 -0.199 0.000 1.153 111 P CA 2.421 65.462 63.100 -0.098 0.000 0.858 111 P CB -0.374 31.319 31.700 -0.011 0.000 0.789 112 G N -0.193 108.484 108.800 -0.204 0.000 2.470 112 G HA2 -0.213 3.868 3.960 0.202 0.000 0.220 112 G HA3 -0.213 3.868 3.960 0.202 0.000 0.220 112 G C 1.552 176.264 174.900 -0.314 0.000 1.121 112 G CA 0.706 45.712 45.100 -0.155 0.000 0.766 112 G HN 0.336 nan 8.290 nan 0.000 0.553 113 A N 0.524 122.920 122.820 -0.707 0.000 2.070 113 A HA 0.116 4.557 4.320 0.202 0.000 0.220 113 A C 2.124 179.609 177.584 -0.165 0.000 1.159 113 A CA 0.849 52.664 52.037 -0.371 0.000 0.656 113 A CB -0.154 18.634 19.000 -0.354 0.000 0.800 113 A HN 0.300 nan 8.150 nan 0.000 0.453 114 L N -0.456 120.654 121.223 -0.189 0.000 2.395 114 L HA -0.026 4.436 4.340 0.202 0.000 0.218 114 L C 2.050 178.804 176.870 -0.195 0.000 1.130 114 L CA 1.280 56.029 54.840 -0.151 0.000 0.826 114 L CB -1.547 40.428 42.059 -0.140 0.000 0.941 114 L HN 0.513 nan 8.230 nan 0.000 0.451 115 E N -0.464 119.582 120.200 -0.257 0.000 2.047 115 E HA -0.135 4.336 4.350 0.202 0.000 0.191 115 E C 1.587 177.745 176.600 -0.736 0.000 0.987 115 E CA 1.505 57.592 56.400 -0.521 0.000 0.799 115 E CB 0.070 29.429 29.700 -0.568 0.000 0.752 115 E HN 0.418 nan 8.360 nan 0.000 0.449 116 F N -1.618 118.302 119.950 -0.051 0.000 2.729 116 F HA 0.252 4.899 4.527 0.201 0.000 0.304 116 F C 1.733 177.540 175.800 0.011 0.000 1.008 116 F CA -0.303 57.673 58.000 -0.041 0.000 1.188 116 F CB 0.338 39.290 39.000 -0.080 0.000 0.980 116 F HN -0.112 nan 8.300 nan 0.000 0.627 117 I N 0.572 121.273 120.570 0.218 0.000 2.193 117 I HA -0.252 4.039 4.170 0.202 0.000 0.240 117 I C 2.564 178.813 176.117 0.221 0.000 1.084 117 I CA 1.198 62.689 61.300 0.317 0.000 1.365 117 I CB -0.433 37.736 38.000 0.282 0.000 1.064 117 I HN 0.211 nan 8.210 nan 0.000 0.410 118 N N 1.553 120.306 118.700 0.088 0.000 2.094 118 N HA -0.179 4.682 4.740 0.202 0.000 0.191 118 N C -0.826 174.666 175.510 -0.031 0.000 1.023 118 N CA 1.873 54.934 53.050 0.018 0.000 0.857 118 N CB -1.046 37.413 38.487 -0.046 0.000 1.013 118 N HN 0.158 nan 8.380 nan 0.000 0.426 119 P HA -0.016 nan 4.420 nan 0.000 0.228 119 P C 0.847 178.085 177.300 -0.103 0.000 1.151 119 P CA 0.891 63.950 63.100 -0.068 0.000 0.770 119 P CB 0.004 31.671 31.700 -0.055 0.000 0.786 120 L N -2.642 118.481 121.223 -0.167 0.000 2.808 120 L HA 0.138 4.599 4.340 0.202 0.000 0.246 120 L C 1.717 178.259 176.870 -0.546 0.000 1.153 120 L CA 0.141 54.718 54.840 -0.438 0.000 0.956 120 L CB -0.584 41.023 42.059 -0.754 0.000 1.270 120 L HN -0.105 nan 8.230 nan 0.000 0.528 121 T N -0.164 114.298 114.554 -0.154 0.000 2.624 121 T HA -0.244 4.227 4.350 0.202 0.000 0.268 121 T C 1.317 176.063 174.700 0.077 0.000 1.041 121 T CA 2.060 64.201 62.100 0.069 0.000 1.159 121 T CB -0.124 68.820 68.868 0.126 0.000 0.863 121 T HN 0.321 nan 8.240 nan 0.000 0.434 122 D N 0.551 120.991 120.400 0.066 0.000 2.116 122 D HA -0.088 4.674 4.640 0.202 0.000 0.193 122 D C 2.460 178.771 176.300 0.018 0.000 0.998 122 D CA 0.913 54.962 54.000 0.082 0.000 0.836 122 D CB -0.197 40.646 40.800 0.072 0.000 0.951 122 D HN 0.246 nan 8.370 nan 0.000 0.449 123 R N -0.119 120.323 120.500 -0.095 0.000 2.081 123 R HA -0.074 4.387 4.340 0.202 0.000 0.235 123 R C 2.608 178.941 176.300 0.055 0.000 1.131 123 R CA 0.620 56.668 56.100 -0.086 0.000 0.960 123 R CB -0.929 29.241 30.300 -0.217 0.000 0.856 123 R HN 0.381 nan 8.270 nan 0.000 0.436 124 F N 0.761 120.770 119.950 0.098 0.000 2.186 124 F HA -0.114 4.534 4.527 0.202 0.000 0.299 124 F C 2.448 178.299 175.800 0.086 0.000 1.090 124 F CA 0.411 58.473 58.000 0.103 0.000 1.307 124 F CB -0.288 38.788 39.000 0.126 0.000 1.019 124 F HN -0.091 nan 8.300 nan 0.000 0.489 125 I N 0.272 120.996 120.570 0.256 0.000 2.226 125 I HA -0.263 4.028 4.170 0.202 0.000 0.245 125 I C 2.129 178.315 176.117 0.115 0.000 1.100 125 I CA 1.416 62.812 61.300 0.159 0.000 1.374 125 I CB -0.502 37.568 38.000 0.115 0.000 1.057 125 I HN 0.188 nan 8.210 nan 0.000 0.413 126 E N 0.408 120.670 120.200 0.104 0.000 2.085 126 E HA -0.190 4.281 4.350 0.202 0.000 0.194 126 E C 2.319 178.974 176.600 0.090 0.000 0.994 126 E CA 1.437 57.882 56.400 0.076 0.000 0.801 126 E CB -0.083 29.653 29.700 0.061 0.000 0.743 126 E HN 0.308 nan 8.360 nan 0.000 0.453 127 V N 1.270 121.263 119.914 0.131 0.000 2.358 127 V HA -0.245 3.996 4.120 0.202 0.000 0.246 127 V C 2.321 178.476 176.094 0.101 0.000 1.047 127 V CA 1.758 64.133 62.300 0.125 0.000 1.035 127 V CB -0.707 31.221 31.823 0.175 0.000 0.658 127 V HN 0.317 nan 8.190 nan 0.000 0.452 128 A N 0.442 123.329 122.820 0.111 0.000 1.933 128 A HA -0.230 4.211 4.320 0.202 0.000 0.218 128 A C 2.059 179.680 177.584 0.062 0.000 1.175 128 A CA 2.021 54.108 52.037 0.083 0.000 0.628 128 A CB -0.665 18.387 19.000 0.086 0.000 0.814 128 A HN 0.579 nan 8.150 nan 0.000 0.444 129 N N 0.249 118.984 118.700 0.058 0.000 2.166 129 N HA -0.164 4.697 4.740 0.202 0.000 0.186 129 N C 1.774 177.306 175.510 0.038 0.000 1.019 129 N CA 1.656 54.730 53.050 0.039 0.000 0.856 129 N CB -0.364 38.142 38.487 0.032 0.000 0.993 129 N HN 0.879 nan 8.380 nan 0.000 0.426 130 E N 0.432 120.659 120.200 0.045 0.000 2.112 130 E HA -0.026 4.445 4.350 0.202 0.000 0.190 130 E C 1.830 178.455 176.600 0.041 0.000 0.979 130 E CA 0.636 57.061 56.400 0.040 0.000 0.814 130 E CB -0.310 29.416 29.700 0.043 0.000 0.762 130 E HN 0.274 nan 8.360 nan 0.000 0.460 131 I N 0.979 121.579 120.570 0.048 0.000 2.500 131 I HA -0.100 4.191 4.170 0.202 0.000 0.252 131 I C 0.286 176.433 176.117 0.049 0.000 1.142 131 I CA 0.675 62.005 61.300 0.049 0.000 1.451 131 I CB -0.231 37.802 38.000 0.055 0.000 1.093 131 I HN 0.110 nan 8.210 nan 0.000 0.430 132 E N 0.918 121.146 120.200 0.048 0.000 2.260 132 E HA -0.152 4.319 4.350 0.202 0.000 0.204 132 E C -2.150 174.490 176.600 0.066 0.000 1.319 132 E CA -0.418 56.010 56.400 0.046 0.000 0.679 132 E CB -1.040 28.683 29.700 0.039 0.000 1.158 132 E HN 0.370 nan 8.360 nan 0.000 0.376 133 P HA -0.002 nan 4.420 nan 0.000 0.277 133 P C 0.482 177.868 177.300 0.144 0.000 1.271 133 P CA -0.393 62.780 63.100 0.122 0.000 0.795 133 P CB 0.437 32.203 31.700 0.109 0.000 1.101 134 F N 0.495 120.497 119.950 0.086 0.000 2.171 134 F HA 0.080 4.669 4.527 0.104 0.000 0.300 134 F C 0.879 176.698 175.800 0.033 0.000 1.090 134 F CA 2.060 60.113 58.000 0.087 0.000 1.293 134 F CB -0.336 38.764 39.000 0.168 0.000 1.013 134 F HN 0.513 nan 8.300 nan 0.000 0.486 135 G N -0.880 107.915 108.800 -0.008 0.000 2.606 135 G HA2 0.494 4.575 3.960 0.202 0.000 0.300 135 G HA3 0.494 4.575 3.960 0.202 0.000 0.300 135 G C -1.939 172.966 174.900 0.007 0.000 1.360 135 G CA -0.192 44.833 45.100 -0.124 0.000 0.783 135 G HN 0.601 nan 8.290 nan 0.000 0.484 136 V N -2.379 117.535 119.914 0.000 0.000 3.078 136 V HA 0.765 5.007 4.120 0.202 0.000 0.311 136 V C -0.729 175.383 176.094 0.030 0.000 1.138 136 V CA -1.327 60.988 62.300 0.026 0.000 1.007 136 V CB 1.964 33.812 31.823 0.041 0.000 1.045 136 V HN 0.692 nan 8.190 nan 0.000 0.432 137 I N 2.572 123.161 120.570 0.030 0.000 2.342 137 I HA 0.767 5.059 4.170 0.202 0.000 0.291 137 I C 0.574 176.730 176.117 0.065 0.000 1.010 137 I CA 0.136 61.459 61.300 0.037 0.000 1.308 137 I CB 0.879 38.890 38.000 0.018 0.000 1.400 137 I HN 1.106 nan 8.210 nan 0.000 0.488 138 A N 9.486 132.347 122.820 0.069 0.000 2.423 138 A HA 0.851 5.292 4.320 0.202 0.000 0.304 138 A C -2.621 175.007 177.584 0.073 0.000 1.104 138 A CA -1.490 50.595 52.037 0.080 0.000 0.757 138 A CB 1.832 20.877 19.000 0.076 0.000 1.313 138 A HN 0.486 nan 8.150 nan 0.000 0.423 139 P HA 0.133 nan 4.420 nan 0.000 0.279 139 P C 0.831 178.160 177.300 0.049 0.000 1.318 139 P CA 0.376 63.513 63.100 0.062 0.000 0.819 139 P CB 0.775 32.506 31.700 0.052 0.000 0.927 140 G N 3.586 112.415 108.800 0.049 0.000 2.470 140 G HA2 -0.216 3.865 3.960 0.202 0.000 0.220 140 G HA3 -0.216 3.865 3.960 0.202 0.000 0.220 140 G C 1.239 176.157 174.900 0.030 0.000 1.121 140 G CA 0.980 46.104 45.100 0.039 0.000 0.766 140 G HN 0.520 nan 8.290 nan 0.000 0.553 141 T N -1.846 112.727 114.554 0.032 0.000 3.085 141 T HA 0.167 4.638 4.350 0.202 0.000 0.263 141 T C 1.201 175.910 174.700 0.014 0.000 1.127 141 T CA 0.094 62.207 62.100 0.023 0.000 1.103 141 T CB 0.136 69.020 68.868 0.028 0.000 0.921 141 T HN 0.257 nan 8.240 nan 0.000 0.510 142 R N 1.461 121.971 120.500 0.017 0.000 2.639 142 R HA 0.255 4.716 4.340 0.202 0.000 0.273 142 R C -2.269 174.042 176.300 0.018 0.000 1.732 142 R CA -1.761 54.344 56.100 0.009 0.000 1.586 142 R CB 1.200 31.499 30.300 -0.002 0.000 1.263 142 R HN 0.146 nan 8.270 nan 0.000 0.615 143 P HA -0.268 nan 4.420 nan 0.000 0.218 143 P C 0.957 178.277 177.300 0.032 0.000 1.146 143 P CA 1.413 64.528 63.100 0.024 0.000 0.813 143 P CB 0.394 32.104 31.700 0.016 0.000 0.778 144 E N 0.447 120.663 120.200 0.027 0.000 2.150 144 E HA -0.179 4.292 4.350 0.202 0.000 0.193 144 E C 1.823 178.464 176.600 0.068 0.000 0.985 144 E CA 0.955 57.378 56.400 0.038 0.000 0.814 144 E CB -0.671 29.041 29.700 0.019 0.000 0.752 144 E HN 0.160 nan 8.360 nan 0.000 0.466 145 R N 0.580 121.108 120.500 0.047 0.000 2.153 145 R HA 0.176 4.637 4.340 0.202 0.000 0.218 145 R C 2.519 178.896 176.300 0.129 0.000 1.072 145 R CA 0.487 56.628 56.100 0.069 0.000 0.990 145 R CB -0.548 29.758 30.300 0.011 0.000 0.889 145 R HN 0.342 nan 8.270 nan 0.000 0.452 146 I N -0.097 120.525 120.570 0.088 0.000 2.226 146 I HA -0.173 4.119 4.170 0.202 0.000 0.245 146 I C 2.371 178.539 176.117 0.085 0.000 1.100 146 I CA 1.572 62.920 61.300 0.081 0.000 1.374 146 I CB -0.628 37.403 38.000 0.052 0.000 1.057 146 I HN 0.208 nan 8.210 nan 0.000 0.413 147 G N -0.153 108.698 108.800 0.084 0.000 2.402 147 G HA2 -0.320 3.762 3.960 0.202 0.000 0.216 147 G HA3 -0.320 3.762 3.960 0.202 0.000 0.216 147 G C 1.624 176.578 174.900 0.090 0.000 1.162 147 G CA 0.566 45.707 45.100 0.069 0.000 0.777 147 G HN 0.343 nan 8.290 nan 0.000 0.539 148 Y N 1.269 121.575 120.300 0.010 0.000 2.081 148 Y HA -0.195 4.475 4.550 0.201 0.000 0.280 148 Y C 2.602 178.512 175.900 0.017 0.000 1.163 148 Y CA 1.819 59.926 58.100 0.012 0.000 1.135 148 Y CB -0.177 38.291 38.460 0.013 0.000 0.970 148 Y HN 0.191 nan 8.280 nan 0.000 0.498 149 I N -0.416 120.272 120.570 0.198 0.000 2.202 149 I HA -0.289 4.002 4.170 0.202 0.000 0.242 149 I C 2.549 178.674 176.117 0.014 0.000 1.091 149 I CA 1.545 62.912 61.300 0.111 0.000 1.368 149 I CB -0.404 37.686 38.000 0.151 0.000 1.058 149 I HN 0.099 nan 8.210 nan 0.000 0.410 150 R N 1.522 122.034 120.500 0.019 0.000 2.103 150 R HA -0.214 4.247 4.340 0.202 0.000 0.242 150 R C 1.698 177.976 176.300 -0.037 0.000 1.142 150 R CA 1.883 57.979 56.100 -0.007 0.000 0.960 150 R CB -0.633 29.667 30.300 -0.001 0.000 0.858 150 R HN 0.306 nan 8.270 nan 0.000 0.439 151 D N -0.429 119.933 120.400 -0.064 0.000 2.264 151 D HA -0.098 4.663 4.640 0.202 0.000 0.208 151 D C 1.295 177.528 176.300 -0.111 0.000 0.966 151 D CA 1.070 55.015 54.000 -0.091 0.000 0.864 151 D CB 0.039 40.767 40.800 -0.121 0.000 0.933 151 D HN 0.339 nan 8.370 nan 0.000 0.499 152 R N -0.733 119.690 120.500 -0.129 0.000 2.404 152 R HA 0.209 4.670 4.340 0.202 0.000 0.237 152 R C 0.130 176.400 176.300 -0.051 0.000 0.907 152 R CA -0.401 55.632 56.100 -0.111 0.000 1.063 152 R CB 0.782 30.979 30.300 -0.171 0.000 1.134 152 R HN -0.015 nan 8.270 nan 0.000 0.529 153 L N 1.849 123.052 121.223 -0.033 0.000 2.312 153 L HA 0.239 4.700 4.340 0.202 0.000 0.281 153 L C -0.327 176.534 176.870 -0.016 0.000 1.070 153 L CA -0.333 54.501 54.840 -0.010 0.000 0.805 153 L CB 0.935 42.995 42.059 0.002 0.000 1.174 153 L HN -0.139 nan 8.230 nan 0.000 0.434 154 K N 3.936 124.331 120.400 -0.009 0.000 2.511 154 K HA -0.069 4.372 4.320 0.202 0.000 0.280 154 K C 0.925 177.513 176.600 -0.021 0.000 1.008 154 K CA 0.392 56.672 56.287 -0.012 0.000 1.050 154 K CB 0.401 32.898 32.500 -0.004 0.000 0.889 154 K HN 0.680 nan 8.250 nan 0.000 0.484 155 E N 1.687 121.874 120.200 -0.022 0.000 2.147 155 E HA -0.236 4.235 4.350 0.202 0.000 0.199 155 E C 1.860 178.438 176.600 -0.036 0.000 1.005 155 E CA 1.510 57.893 56.400 -0.028 0.000 0.810 155 E CB -0.114 29.573 29.700 -0.022 0.000 0.736 155 E HN 0.885 nan 8.360 nan 0.000 0.460 156 G N 0.738 109.520 108.800 -0.030 0.000 2.598 156 G HA2 -0.056 4.025 3.960 0.202 0.000 0.215 156 G HA3 -0.056 4.025 3.960 0.202 0.000 0.215 156 G C 0.736 175.593 174.900 -0.073 0.000 1.131 156 G CA -0.034 45.043 45.100 -0.037 0.000 0.785 156 G HN 0.063 nan 8.290 nan 0.000 0.539 157 I N 0.778 121.304 120.570 -0.073 0.000 2.365 157 I HA 0.240 4.531 4.170 0.202 0.000 0.291 157 I C 0.146 176.174 176.117 -0.147 0.000 1.004 157 I CA -0.527 60.706 61.300 -0.111 0.000 1.311 157 I CB 1.546 39.513 38.000 -0.055 0.000 1.401 157 I HN -0.098 nan 8.210 nan 0.000 0.491 158 K N 5.993 126.231 120.400 -0.269 0.000 2.090 158 K HA 0.621 5.062 4.320 0.202 0.000 0.250 158 K C -0.706 175.831 176.600 -0.104 0.000 1.004 158 K CA -0.515 55.640 56.287 -0.220 0.000 0.919 158 K CB 1.404 33.677 32.500 -0.378 0.000 1.045 158 K HN 0.455 nan 8.250 nan 0.000 0.471 159 I N 2.877 123.436 120.570 -0.019 0.000 2.436 159 I HA 0.238 4.529 4.170 0.202 0.000 0.289 159 I C -1.176 174.997 176.117 0.095 0.000 1.010 159 I CA -0.930 60.386 61.300 0.026 0.000 1.098 159 I CB 1.273 39.286 38.000 0.023 0.000 1.266 159 I HN 0.223 nan 8.210 nan 0.000 0.434 160 L N 6.231 127.510 121.223 0.092 0.000 2.322 160 L HA 0.725 5.186 4.340 0.202 0.000 0.281 160 L C -0.015 176.904 176.870 0.082 0.000 1.014 160 L CA -0.263 54.651 54.840 0.124 0.000 0.815 160 L CB 1.829 43.928 42.059 0.066 0.000 1.247 160 L HN 0.640 nan 8.230 nan 0.000 0.421 161 A N 4.999 127.871 122.820 0.087 0.000 2.323 161 A HA 0.861 5.302 4.320 0.202 0.000 0.305 161 A C -2.627 174.993 177.584 0.060 0.000 1.275 161 A CA -1.335 50.742 52.037 0.066 0.000 0.804 161 A CB 0.557 19.592 19.000 0.057 0.000 1.152 161 A HN 0.392 nan 8.150 nan 0.000 0.487 162 P HA 0.544 nan 4.420 nan 0.000 0.284 162 P C 0.642 177.972 177.300 0.049 0.000 1.287 162 P CA 0.661 63.790 63.100 0.049 0.000 0.824 162 P CB 1.278 33.005 31.700 0.044 0.000 1.180 163 G N -0.793 108.033 108.800 0.043 0.000 2.131 163 G HA2 -0.135 3.946 3.960 0.202 0.000 0.223 163 G HA3 -0.135 3.946 3.960 0.202 0.000 0.223 163 G C -0.136 174.780 174.900 0.026 0.000 0.990 163 G CA -0.451 44.673 45.100 0.040 0.000 0.671 163 G HN 0.403 nan 8.290 nan 0.000 0.521 164 I N 1.020 121.603 120.570 0.021 0.000 2.331 164 I HA 0.578 4.869 4.170 0.202 0.000 0.292 164 I C 1.421 177.535 176.117 -0.004 0.000 0.998 164 I CA 1.178 62.485 61.300 0.012 0.000 1.267 164 I CB 0.206 38.218 38.000 0.020 0.000 1.386 164 I HN 1.058 nan 8.210 nan 0.000 0.476 165 G N 5.771 114.564 108.800 -0.011 0.000 3.298 165 G HA2 -0.283 3.798 3.960 0.202 0.000 0.260 165 G HA3 -0.283 3.798 3.960 0.202 0.000 0.260 165 G C 1.038 175.919 174.900 -0.031 0.000 1.681 165 G CA 0.644 45.728 45.100 -0.027 0.000 1.094 165 G HN 0.723 nan 8.290 nan 0.000 0.575 166 A N -0.017 122.775 122.820 -0.048 0.000 1.892 166 A HA -0.071 4.371 4.320 0.202 0.000 0.218 166 A C 2.209 179.781 177.584 -0.020 0.000 1.188 166 A CA 2.663 54.672 52.037 -0.047 0.000 0.631 166 A CB -0.687 18.271 19.000 -0.070 0.000 0.822 166 A HN 0.798 nan 8.150 nan 0.000 0.447 167 Q N -1.901 117.896 119.800 -0.006 0.000 2.482 167 Q HA 0.242 4.703 4.340 0.202 0.000 0.209 167 Q C 1.267 177.272 176.000 0.009 0.000 0.961 167 Q CA 0.469 56.279 55.803 0.011 0.000 0.945 167 Q CB 0.038 28.793 28.738 0.029 0.000 1.012 167 Q HN 0.942 nan 8.270 nan 0.000 0.515 168 G N -0.023 108.777 108.800 0.000 0.000 2.232 168 G HA2 -0.221 3.860 3.960 0.202 0.000 0.226 168 G HA3 -0.221 3.860 3.960 0.202 0.000 0.226 168 G C 0.409 175.310 174.900 0.001 0.000 0.996 168 G CA -0.445 44.655 45.100 -0.000 0.000 0.626 168 G HN 0.532 nan 8.290 nan 0.000 0.509 169 G N 0.523 109.327 108.800 0.006 0.000 2.491 169 G HA2 0.472 4.553 3.960 0.202 0.000 0.242 169 G HA3 0.472 4.553 3.960 0.202 0.000 0.242 169 G C -0.010 174.892 174.900 0.004 0.000 1.266 169 G CA 0.031 45.136 45.100 0.008 0.000 0.844 169 G HN 0.458 nan 8.290 nan 0.000 0.571 170 K N 1.538 121.940 120.400 0.003 0.000 2.183 170 K HA 0.433 4.874 4.320 0.202 0.000 0.274 170 K C 1.133 177.734 176.600 0.002 0.000 1.009 170 K CA -0.285 56.002 56.287 -0.000 0.000 0.888 170 K CB 1.965 34.464 32.500 -0.003 0.000 1.078 170 K HN 0.432 nan 8.250 nan 0.000 0.459 171 A N 3.165 125.985 122.820 0.001 0.000 1.877 171 A HA -0.204 4.237 4.320 0.202 0.000 0.216 171 A C 2.053 179.635 177.584 -0.003 0.000 1.186 171 A CA 1.680 53.719 52.037 0.004 0.000 0.620 171 A CB -0.249 18.755 19.000 0.006 0.000 0.822 171 A HN 0.690 nan 8.150 nan 0.000 0.443 172 K N 0.257 120.651 120.400 -0.009 0.000 2.032 172 K HA -0.161 4.280 4.320 0.202 0.000 0.209 172 K C 1.413 178.007 176.600 -0.010 0.000 1.048 172 K CA 1.961 58.239 56.287 -0.015 0.000 0.927 172 K CB -0.422 32.067 32.500 -0.017 0.000 0.712 172 K HN 0.453 nan 8.250 nan 0.000 0.441 173 D N -0.267 120.130 120.400 -0.005 0.000 2.117 173 D HA -0.126 4.636 4.640 0.202 0.000 0.197 173 D C 1.703 178.004 176.300 0.003 0.000 0.987 173 D CA 1.520 55.519 54.000 -0.001 0.000 0.829 173 D CB -0.351 40.450 40.800 0.001 0.000 0.961 173 D HN 0.316 nan 8.370 nan 0.000 0.460 174 A N 0.474 123.297 122.820 0.006 0.000 1.898 174 A HA -0.107 4.334 4.320 0.202 0.000 0.216 174 A C 2.494 180.080 177.584 0.003 0.000 1.181 174 A CA 1.085 53.129 52.037 0.011 0.000 0.620 174 A CB -0.676 18.335 19.000 0.019 0.000 0.819 174 A HN 0.144 nan 8.150 nan 0.000 0.442 175 V N 0.389 120.300 119.914 -0.006 0.000 2.358 175 V HA -0.238 4.003 4.120 0.202 0.000 0.246 175 V C 2.569 178.651 176.094 -0.020 0.000 1.047 175 V CA 2.413 64.701 62.300 -0.020 0.000 1.035 175 V CB -0.632 31.174 31.823 -0.029 0.000 0.658 175 V HN 0.668 nan 8.190 nan 0.000 0.452 176 K N 1.493 121.884 120.400 -0.015 0.000 2.097 176 K HA -0.093 4.348 4.320 0.202 0.000 0.206 176 K C 1.896 178.492 176.600 -0.007 0.000 1.049 176 K CA 1.818 58.097 56.287 -0.013 0.000 0.933 176 K CB -0.607 31.887 32.500 -0.010 0.000 0.717 176 K HN 0.394 nan 8.250 nan 0.000 0.442 177 A N -0.874 121.946 122.820 0.000 0.000 2.168 177 A HA 0.237 4.678 4.320 0.202 0.000 0.215 177 A C 1.445 179.033 177.584 0.007 0.000 1.152 177 A CA 1.008 53.050 52.037 0.009 0.000 0.716 177 A CB -0.401 18.611 19.000 0.019 0.000 0.794 177 A HN 0.602 nan 8.150 nan 0.000 0.465 178 G N -2.764 106.034 108.800 -0.003 0.000 2.173 178 G HA2 0.247 4.328 3.960 0.202 0.000 0.142 178 G HA3 0.247 4.328 3.960 0.202 0.000 0.142 178 G C 0.232 175.125 174.900 -0.012 0.000 1.019 178 G CA -0.017 45.077 45.100 -0.010 0.000 0.699 178 G HN 1.354 nan 8.290 nan 0.000 0.495 179 A N 0.341 123.158 122.820 -0.006 0.000 2.401 179 A HA 0.588 5.029 4.320 0.202 0.000 0.259 179 A C 1.027 178.588 177.584 -0.038 0.000 1.103 179 A CA 0.629 52.667 52.037 0.002 0.000 0.789 179 A CB 0.369 19.381 19.000 0.021 0.000 1.035 179 A HN 0.180 nan 8.150 nan 0.000 0.491 180 D N 0.188 120.559 120.400 -0.047 0.000 2.301 180 D HA 0.069 4.830 4.640 0.202 0.000 0.206 180 D C -0.624 175.434 176.300 -0.403 0.000 0.979 180 D CA 1.535 55.413 54.000 -0.204 0.000 0.874 180 D CB 0.196 40.889 40.800 -0.178 0.000 0.968 180 D HN 0.642 nan 8.370 nan 0.000 0.510 181 Y N 0.081 120.382 120.300 0.001 0.000 2.477 181 Y HA 0.352 4.960 4.550 0.098 0.000 0.347 181 Y C -0.079 175.832 175.900 0.017 0.000 0.981 181 Y CA -0.988 57.123 58.100 0.017 0.000 1.033 181 Y CB 2.099 40.572 38.460 0.023 0.000 1.245 181 Y HN -0.264 nan 8.280 nan 0.000 0.455 182 I N 4.954 125.627 120.570 0.171 0.000 2.359 182 I HA 0.306 4.597 4.170 0.202 0.000 0.284 182 I C -0.309 175.874 176.117 0.110 0.000 1.018 182 I CA -0.745 60.619 61.300 0.107 0.000 1.173 182 I CB 0.695 38.736 38.000 0.069 0.000 1.326 182 I HN 0.552 nan 8.210 nan 0.000 0.462 183 I N 6.763 127.387 120.570 0.089 0.000 2.371 183 I HA 0.290 4.581 4.170 0.202 0.000 0.290 183 I C -0.151 176.000 176.117 0.056 0.000 1.028 183 I CA -0.342 60.999 61.300 0.069 0.000 1.345 183 I CB 1.176 39.206 38.000 0.050 0.000 1.407 183 I HN 0.156 nan 8.210 nan 0.000 0.501 184 V N 5.858 125.807 119.914 0.058 0.000 2.623 184 V HA 0.528 4.770 4.120 0.202 0.000 0.304 184 V C 0.472 176.598 176.094 0.055 0.000 1.054 184 V CA -0.352 61.972 62.300 0.040 0.000 0.882 184 V CB 1.368 33.211 31.823 0.033 0.000 1.002 184 V HN 0.963 nan 8.190 nan 0.000 0.424 185 G N 3.107 111.923 108.800 0.027 0.000 2.583 185 G HA2 0.140 4.221 3.960 0.202 0.000 0.214 185 G HA3 0.140 4.221 3.960 0.202 0.000 0.214 185 G C 1.051 175.740 174.900 -0.350 0.000 2.072 185 G CA -0.147 45.001 45.100 0.081 0.000 0.745 185 G HN 0.541 nan 8.290 nan 0.000 0.762 186 R N 0.621 120.726 120.500 -0.658 0.000 2.119 186 R HA -0.130 4.331 4.340 0.202 0.000 0.246 186 R C 2.774 178.759 176.300 -0.526 0.000 1.146 186 R CA 1.498 57.013 56.100 -0.974 0.000 0.962 186 R CB -0.472 29.525 30.300 -0.505 0.000 0.863 186 R HN 0.349 nan 8.270 nan 0.000 0.442 187 A N 0.339 122.994 122.820 -0.276 0.000 2.076 187 A HA -0.138 4.303 4.320 0.202 0.000 0.220 187 A C 1.957 179.461 177.584 -0.133 0.000 1.160 187 A CA 1.302 53.243 52.037 -0.160 0.000 0.653 187 A CB -0.283 18.662 19.000 -0.092 0.000 0.801 187 A HN 0.258 nan 8.150 nan 0.000 0.455 188 I N -2.350 118.136 120.570 -0.140 0.000 3.132 188 I HA -0.023 4.268 4.170 0.202 0.000 0.255 188 I C 2.265 178.377 176.117 -0.009 0.000 1.118 188 I CA 0.674 61.946 61.300 -0.046 0.000 1.463 188 I CB -0.335 37.679 38.000 0.022 0.000 1.356 188 I HN 0.535 nan 8.210 nan 0.000 0.463 189 Y N 0.397 120.693 120.300 -0.007 0.000 2.509 189 Y HA 0.048 4.718 4.550 0.199 0.000 0.293 189 Y C 1.468 177.359 175.900 -0.015 0.000 1.133 189 Y CA 0.895 58.988 58.100 -0.011 0.000 1.283 189 Y CB -1.371 37.078 38.460 -0.018 0.000 1.001 189 Y HN 0.138 nan 8.280 nan 0.000 0.555 190 N N 0.266 118.871 118.700 -0.159 0.000 2.236 190 N HA 0.318 5.179 4.740 0.202 0.000 0.196 190 N C 0.222 175.702 175.510 -0.050 0.000 1.114 190 N CA 0.084 53.089 53.050 -0.075 0.000 0.859 190 N CB 0.179 38.545 38.487 -0.200 0.000 0.982 190 N HN 0.340 nan 8.380 nan 0.000 0.493 191 A N 1.477 124.266 122.820 -0.053 0.000 2.407 191 A HA 0.205 4.647 4.320 0.202 0.000 0.248 191 A C -1.403 176.177 177.584 -0.007 0.000 1.082 191 A CA -0.981 51.036 52.037 -0.034 0.000 0.785 191 A CB 0.194 19.172 19.000 -0.037 0.000 1.020 191 A HN 0.016 nan 8.150 nan 0.000 0.489 192 P HA -0.085 nan 4.420 nan 0.000 0.218 192 P C 0.206 177.509 177.300 0.006 0.000 1.148 192 P CA 1.284 64.385 63.100 0.001 0.000 0.822 192 P CB 0.224 31.923 31.700 -0.003 0.000 0.784 193 N N -1.814 116.885 118.700 -0.000 0.000 2.664 193 N HA 0.165 5.026 4.740 0.202 0.000 0.257 193 N C -2.280 173.230 175.510 -0.000 0.000 1.108 193 N CA -2.074 50.978 53.050 0.003 0.000 0.822 193 N CB 0.979 39.464 38.487 -0.003 0.000 1.199 193 N HN -0.199 nan 8.380 nan 0.000 0.529 194 P HA -0.121 nan 4.420 nan 0.000 0.216 194 P C 1.371 178.677 177.300 0.010 0.000 1.153 194 P CA 1.061 64.173 63.100 0.020 0.000 0.858 194 P CB 0.444 32.173 31.700 0.048 0.000 0.789 195 R N 0.217 120.729 120.500 0.020 0.000 2.081 195 R HA -0.172 4.289 4.340 0.202 0.000 0.235 195 R C 2.301 178.557 176.300 -0.072 0.000 1.131 195 R CA 1.630 57.746 56.100 0.027 0.000 0.960 195 R CB -0.488 29.857 30.300 0.075 0.000 0.856 195 R HN 0.172 nan 8.270 nan 0.000 0.436 196 E N -0.196 119.970 120.200 -0.057 0.000 2.110 196 E HA -0.187 4.284 4.350 0.202 0.000 0.193 196 E C 1.691 178.224 176.600 -0.112 0.000 0.988 196 E CA 1.145 57.493 56.400 -0.087 0.000 0.804 196 E CB -0.061 29.613 29.700 -0.044 0.000 0.745 196 E HN 0.463 nan 8.360 nan 0.000 0.458 197 A N 1.201 123.974 122.820 -0.079 0.000 1.898 197 A HA -0.043 4.398 4.320 0.202 0.000 0.216 197 A C 2.386 179.914 177.584 -0.093 0.000 1.181 197 A CA 1.669 53.664 52.037 -0.071 0.000 0.620 197 A CB -0.677 18.294 19.000 -0.048 0.000 0.819 197 A HN 0.407 nan 8.150 nan 0.000 0.442 198 A N -0.213 122.539 122.820 -0.113 0.000 1.898 198 A HA -0.140 4.301 4.320 0.202 0.000 0.216 198 A C 2.131 179.528 177.584 -0.310 0.000 1.181 198 A CA 1.909 53.873 52.037 -0.122 0.000 0.620 198 A CB -0.443 18.538 19.000 -0.032 0.000 0.819 198 A HN 0.543 nan 8.150 nan 0.000 0.442 199 K N -0.202 119.822 120.400 -0.625 0.000 2.097 199 K HA -0.097 4.344 4.320 0.202 0.000 0.206 199 K C 2.101 178.575 176.600 -0.209 0.000 1.049 199 K CA 1.208 57.008 56.287 -0.812 0.000 0.933 199 K CB -0.316 31.729 32.500 -0.758 0.000 0.717 199 K HN 0.364 nan 8.250 nan 0.000 0.442 200 A N 1.163 123.899 122.820 -0.140 0.000 1.933 200 A HA -0.118 4.323 4.320 0.202 0.000 0.218 200 A C 2.040 179.614 177.584 -0.017 0.000 1.175 200 A CA 1.378 53.383 52.037 -0.053 0.000 0.628 200 A CB -0.454 18.515 19.000 -0.051 0.000 0.814 200 A HN 0.342 nan 8.150 nan 0.000 0.444 201 I N -2.002 118.561 120.570 -0.012 0.000 2.353 201 I HA -0.199 4.092 4.170 0.202 0.000 0.248 201 I C 2.440 178.595 176.117 0.063 0.000 1.119 201 I CA 1.438 62.749 61.300 0.018 0.000 1.417 201 I CB -0.386 37.628 38.000 0.023 0.000 1.078 201 I HN 0.571 nan 8.210 nan 0.000 0.421 202 Y N 2.011 122.276 120.300 -0.057 0.000 2.165 202 Y HA -0.311 4.356 4.550 0.195 0.000 0.286 202 Y C 2.061 177.963 175.900 0.002 0.000 1.155 202 Y CA 1.812 59.913 58.100 0.003 0.000 1.164 202 Y CB -0.267 38.221 38.460 0.046 0.000 0.978 202 Y HN 0.160 nan 8.280 nan 0.000 0.513 203 D N 0.224 120.642 120.400 0.031 0.000 2.117 203 D HA -0.185 4.576 4.640 0.202 0.000 0.198 203 D C 2.065 178.308 176.300 -0.094 0.000 0.982 203 D CA 1.534 55.488 54.000 -0.076 0.000 0.828 203 D CB -0.374 40.444 40.800 0.029 0.000 0.967 203 D HN 0.666 nan 8.370 nan 0.000 0.464 204 E N 0.562 120.732 120.200 -0.050 0.000 2.058 204 E HA -0.167 4.304 4.350 0.202 0.000 0.194 204 E C 2.193 178.755 176.600 -0.063 0.000 0.997 204 E CA 0.835 57.208 56.400 -0.045 0.000 0.801 204 E CB -0.119 29.566 29.700 -0.025 0.000 0.746 204 E HN 0.244 nan 8.360 nan 0.000 0.450 205 I N 0.329 120.854 120.570 -0.074 0.000 2.394 205 I HA -0.204 4.087 4.170 0.202 0.000 0.251 205 I C 2.493 178.538 176.117 -0.120 0.000 1.136 205 I CA 0.888 62.140 61.300 -0.080 0.000 1.425 205 I CB -0.200 37.764 38.000 -0.061 0.000 1.079 205 I HN 0.046 nan 8.210 nan 0.000 0.425 206 R N 0.807 121.193 120.500 -0.191 0.000 2.276 206 R HA 0.055 4.516 4.340 0.202 0.000 0.203 206 R C 1.287 177.514 176.300 -0.121 0.000 1.017 206 R CA 0.659 56.640 56.100 -0.198 0.000 1.010 206 R CB -0.039 30.066 30.300 -0.326 0.000 0.900 206 R HN 0.484 nan 8.270 nan 0.000 0.469 207 G N 1.115 109.858 108.800 -0.095 0.000 2.198 207 G HA2 -0.245 3.836 3.960 0.202 0.000 0.257 207 G HA3 -0.245 3.836 3.960 0.202 0.000 0.257 207 G C -0.057 174.812 174.900 -0.052 0.000 1.042 207 G CA 0.369 45.431 45.100 -0.062 0.000 0.791 207 G HN 0.263 nan 8.290 nan 0.000 0.502 208 V N 0.000 119.879 119.914 -0.058 0.000 2.409 208 V HA 0.000 4.241 4.120 0.202 0.000 0.244 208 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 208 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556