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 3a5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANNGLAITPQ MGWNTWNKYG cNVDEQLILD AAKAIASSGL KDLGYNYVII DATA SEQUENCE DDcWQKNERE SSKTLLADPT KFPRGIKPLV DDIHNLGLKA GIYSSAGTLT DATA SEQUENCE cGGHIASLGY EDIDAKTWAK WGIDYLKYDN cYNQGQSGTP KLSYDRYKAM DATA SEQUENCE GNALNKTGRP MLYSLCNWGE DGPWNFASTI SNSWRISGDV YDNFNRPDPA DATA SEQUENCE cPcTTYDcVL AGFRcSVMNI INKAVAVSQK ARSGGWNDLD MLEVGNGGMN DATA SEQUENCE QEEYRVHYTI WAALKSPLIL GNDVTNITNT TKEIIMNKEV IAVNQDSSFS DATA SEQUENCE PANRIWVKGD QQLFSGNLAN NTQVVILLNA GDSAAKMTAT WDDIWVYNLP DATA SEQUENCE NVDSSRSIEV RDLWKQKSLG NFSNHITLDV PAHGVRLLKF MDSATSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.034 19.000 0.057 0.000 0.831 2 N N 1.556 120.249 118.700 -0.010 0.000 3.298 2 N HA 0.139 4.871 4.740 -0.014 0.000 0.292 2 N C 0.143 175.653 175.510 0.000 0.000 1.271 2 N CA 0.129 53.170 53.050 -0.015 0.000 1.184 2 N CB -0.148 38.332 38.487 -0.011 0.000 1.452 2 N HN 0.605 nan 8.380 nan 0.000 0.534 3 N N 0.219 118.922 118.700 0.005 0.000 2.235 3 N HA 0.176 4.908 4.740 -0.014 0.000 0.231 3 N C 0.946 176.469 175.510 0.023 0.000 1.177 3 N CA 0.152 53.212 53.050 0.017 0.000 0.874 3 N CB 0.001 38.503 38.487 0.026 0.000 1.097 3 N HN 0.227 nan 8.380 nan 0.000 0.518 4 G N 0.159 108.969 108.800 0.016 0.000 2.184 4 G HA2 -0.262 3.690 3.960 -0.014 0.000 0.264 4 G HA3 -0.262 3.690 3.960 -0.014 0.000 0.264 4 G C -0.381 174.547 174.900 0.046 0.000 0.975 4 G CA 0.730 45.847 45.100 0.027 0.000 0.642 4 G HN 0.364 nan 8.290 nan 0.000 0.536 5 L N -1.243 120.010 121.223 0.049 0.000 2.303 5 L HA 0.713 5.044 4.340 -0.014 0.000 0.266 5 L C 1.499 178.423 176.870 0.091 0.000 1.011 5 L CA -0.660 54.233 54.840 0.088 0.000 0.818 5 L CB 1.746 43.864 42.059 0.099 0.000 1.326 5 L HN 1.135 nan 8.230 nan 0.000 0.435 6 A N 1.274 124.188 122.820 0.156 0.000 2.704 6 A HA -0.188 4.123 4.320 -0.014 0.000 0.299 6 A C 1.238 178.988 177.584 0.276 0.000 1.507 6 A CA 0.517 52.700 52.037 0.243 0.000 0.776 6 A CB -1.577 17.582 19.000 0.265 0.000 1.027 6 A HN 0.579 nan 8.150 nan 0.000 0.475 7 I N 0.229 120.880 120.570 0.134 0.000 2.286 7 I HA -0.106 4.056 4.170 -0.014 0.000 0.248 7 I C 1.742 177.884 176.117 0.042 0.000 1.115 7 I CA 2.335 63.632 61.300 -0.004 0.000 1.392 7 I CB -1.897 36.119 38.000 0.027 0.000 1.065 7 I HN 0.874 nan 8.210 nan 0.000 0.418 8 T N -1.653 113.028 114.554 0.212 0.000 2.950 8 T HA 0.501 4.843 4.350 -0.014 0.000 0.288 8 T C -2.720 171.916 174.700 -0.106 0.000 1.035 8 T CA -2.184 60.012 62.100 0.160 0.000 1.028 8 T CB 1.626 70.564 68.868 0.115 0.000 1.109 8 T HN -0.230 nan 8.240 nan 0.000 0.514 9 P HA 0.071 nan 4.420 nan 0.000 0.266 9 P C 0.095 177.233 177.300 -0.269 0.000 1.195 9 P CA -0.216 62.344 63.100 -0.899 0.000 0.768 9 P CB 0.319 31.414 31.700 -1.008 0.000 0.838 10 Q N 3.821 123.570 119.800 -0.084 0.000 2.421 10 Q HA 0.212 4.543 4.340 -0.014 0.000 0.255 10 Q C -0.743 175.306 176.000 0.081 0.000 1.013 10 Q CA 0.603 56.475 55.803 0.115 0.000 0.895 10 Q CB 0.419 29.266 28.738 0.181 0.000 1.271 10 Q HN 0.442 nan 8.270 nan 0.000 0.460 11 M N 0.667 120.372 119.600 0.174 0.000 2.518 11 M HA 0.792 5.264 4.480 -0.014 0.000 0.300 11 M C -0.174 176.313 176.300 0.312 0.000 1.175 11 M CA -0.449 54.922 55.300 0.117 0.000 0.890 11 M CB 2.884 35.371 32.600 -0.187 0.000 1.710 11 M HN 1.006 nan 8.290 nan 0.000 0.453 12 G N 0.770 109.824 108.800 0.422 0.000 2.356 12 G HA2 0.443 4.394 3.960 -0.014 0.000 0.281 12 G HA3 0.443 4.394 3.960 -0.014 0.000 0.281 12 G C -2.995 172.169 174.900 0.441 0.000 1.246 12 G CA -0.634 44.718 45.100 0.420 0.000 0.889 12 G HN 0.798 nan 8.290 nan 0.000 0.486 13 W N 1.066 122.440 121.300 0.123 0.000 3.296 13 W HA 0.703 5.355 4.660 -0.013 0.000 0.314 13 W C -1.685 174.880 176.519 0.076 0.000 1.238 13 W CA -0.731 56.663 57.345 0.082 0.000 1.193 13 W CB 1.856 31.344 29.460 0.048 0.000 1.383 13 W HN 0.640 nan 8.180 nan 0.000 0.545 14 N N 2.083 120.255 118.700 -0.880 0.000 2.258 14 N HA 0.170 4.902 4.740 -0.014 0.000 0.299 14 N C 0.686 175.461 175.510 -1.224 0.000 1.047 14 N CA 0.298 52.909 53.050 -0.732 0.000 0.814 14 N CB 2.384 40.709 38.487 -0.270 0.000 1.413 14 N HN 0.598 nan 8.380 nan 0.000 0.478 15 T N -0.094 114.023 114.554 -0.728 0.000 3.007 15 T HA -0.074 4.267 4.350 -0.014 0.000 0.270 15 T C 1.622 176.258 174.700 -0.107 0.000 1.107 15 T CA 0.298 62.173 62.100 -0.375 0.000 1.118 15 T CB -0.265 68.671 68.868 0.113 0.000 0.889 15 T HN 0.644 nan 8.240 nan 0.000 0.506 16 W N 2.653 123.828 121.300 -0.208 0.000 2.353 16 W HA -0.198 4.454 4.660 -0.013 0.000 0.319 16 W C 1.664 178.135 176.519 -0.080 0.000 1.207 16 W CA 1.451 58.739 57.345 -0.095 0.000 1.291 16 W CB -0.500 28.907 29.460 -0.089 0.000 1.159 16 W HN 0.236 nan 8.180 nan 0.000 0.478 17 N N 0.943 119.580 118.700 -0.105 0.000 2.104 17 N HA -0.201 4.530 4.740 -0.014 0.000 0.190 17 N C 1.537 176.882 175.510 -0.274 0.000 1.024 17 N CA 2.074 55.039 53.050 -0.142 0.000 0.853 17 N CB -0.734 37.751 38.487 -0.004 0.000 1.008 17 N HN 0.092 nan 8.380 nan 0.000 0.424 18 K N -0.073 120.128 120.400 -0.330 0.000 2.044 18 K HA 0.020 4.332 4.320 -0.014 0.000 0.204 18 K C 1.209 177.447 176.600 -0.603 0.000 1.049 18 K CA 1.268 57.248 56.287 -0.511 0.000 0.945 18 K CB -0.220 31.870 32.500 -0.684 0.000 0.724 18 K HN 0.188 nan 8.250 nan 0.000 0.440 19 Y N -0.702 119.509 120.300 -0.149 0.000 2.498 19 Y HA 0.343 4.885 4.550 -0.014 0.000 0.259 19 Y C 1.505 177.209 175.900 -0.327 0.000 1.086 19 Y CA 0.028 58.036 58.100 -0.152 0.000 1.287 19 Y CB -0.184 38.262 38.460 -0.023 0.000 1.146 19 Y HN 0.236 nan 8.280 nan 0.000 0.523 20 G N 0.437 108.903 108.800 -0.557 0.000 2.652 20 G HA2 -0.402 3.550 3.960 -0.014 0.000 0.318 20 G HA3 -0.402 3.550 3.960 -0.014 0.000 0.318 20 G C 1.306 175.909 174.900 -0.495 0.000 1.295 20 G CA 0.629 44.988 45.100 -1.236 0.000 0.999 20 G HN 0.381 nan 8.290 nan 0.000 0.548 21 c N 1.577 120.005 118.600 -0.286 0.000 2.522 21 c HA 0.150 4.712 4.570 -0.014 0.000 0.271 21 c C 2.222 176.332 174.090 0.033 0.000 1.425 21 c CA 0.796 57.156 56.329 0.052 0.000 1.751 21 c CB -1.550 41.056 42.510 0.159 0.000 1.775 21 c HN 0.553 nan 8.230 nan 0.000 0.557 22 N N 0.534 119.228 118.700 -0.010 0.000 2.449 22 N HA 0.022 4.754 4.740 -0.014 0.000 0.191 22 N C 0.388 175.895 175.510 -0.004 0.000 1.161 22 N CA 0.162 53.215 53.050 0.005 0.000 0.863 22 N CB -0.023 38.473 38.487 0.015 0.000 0.980 22 N HN 0.346 nan 8.380 nan 0.000 0.458 23 V N 2.312 122.251 119.914 0.041 0.000 2.788 23 V HA -0.030 4.082 4.120 -0.014 0.000 0.307 23 V C -0.134 175.886 176.094 -0.123 0.000 1.069 23 V CA 0.327 62.644 62.300 0.027 0.000 1.173 23 V CB 0.439 32.382 31.823 0.200 0.000 0.925 23 V HN 0.442 nan 8.190 nan 0.000 0.492 24 D N 1.923 122.152 120.400 -0.286 0.000 2.643 24 D HA 0.182 4.814 4.640 -0.014 0.000 0.283 24 D C 0.535 176.504 176.300 -0.550 0.000 1.242 24 D CA -0.056 53.575 54.000 -0.615 0.000 0.863 24 D CB 0.904 41.439 40.800 -0.440 0.000 1.382 24 D HN 0.449 nan 8.370 nan 0.000 0.444 25 E N -0.731 119.056 120.200 -0.688 0.000 2.070 25 E HA -0.358 3.984 4.350 -0.014 0.000 0.197 25 E C 1.434 177.941 176.600 -0.154 0.000 1.004 25 E CA 1.649 57.895 56.400 -0.257 0.000 0.805 25 E CB 0.109 29.709 29.700 -0.167 0.000 0.744 25 E HN 0.391 nan 8.360 nan 0.000 0.451 26 Q N 0.446 120.132 119.800 -0.190 0.000 2.119 26 Q HA -0.058 4.274 4.340 -0.014 0.000 0.201 26 Q C 2.206 178.104 176.000 -0.169 0.000 0.972 26 Q CA 1.302 57.018 55.803 -0.146 0.000 0.847 26 Q CB -0.175 28.483 28.738 -0.133 0.000 0.903 26 Q HN 0.415 nan 8.270 nan 0.000 0.433 27 L N -0.569 120.500 121.223 -0.257 0.000 2.046 27 L HA -0.147 4.184 4.340 -0.014 0.000 0.208 27 L C 2.241 178.951 176.870 -0.267 0.000 1.077 27 L CA 0.960 55.563 54.840 -0.396 0.000 0.747 27 L CB -0.437 41.149 42.059 -0.788 0.000 0.896 27 L HN 0.231 nan 8.230 nan 0.000 0.432 28 I N -0.758 119.734 120.570 -0.130 0.000 2.179 28 I HA -0.297 3.865 4.170 -0.014 0.000 0.242 28 I C 2.424 178.541 176.117 -0.000 0.000 1.088 28 I CA 0.973 62.304 61.300 0.051 0.000 1.357 28 I CB -0.201 37.886 38.000 0.146 0.000 1.051 28 I HN 0.191 nan 8.210 nan 0.000 0.409 29 L N 0.666 121.867 121.223 -0.037 0.000 2.046 29 L HA -0.224 4.108 4.340 -0.014 0.000 0.208 29 L C 1.927 178.755 176.870 -0.071 0.000 1.077 29 L CA 1.962 56.776 54.840 -0.044 0.000 0.747 29 L CB -0.864 41.169 42.059 -0.044 0.000 0.896 29 L HN 0.193 nan 8.230 nan 0.000 0.432 30 D N -0.554 119.791 120.400 -0.092 0.000 2.144 30 D HA -0.117 4.515 4.640 -0.014 0.000 0.199 30 D C 2.193 178.413 176.300 -0.134 0.000 0.984 30 D CA 1.384 55.326 54.000 -0.097 0.000 0.834 30 D CB -0.090 40.656 40.800 -0.090 0.000 0.955 30 D HN 0.426 nan 8.370 nan 0.000 0.465 31 A N 0.963 123.677 122.820 -0.177 0.000 1.898 31 A HA 0.002 4.314 4.320 -0.014 0.000 0.216 31 A C 2.305 179.670 177.584 -0.366 0.000 1.181 31 A CA 2.010 53.822 52.037 -0.374 0.000 0.620 31 A CB -0.678 17.941 19.000 -0.635 0.000 0.819 31 A HN 0.222 nan 8.150 nan 0.000 0.442 32 A N -0.078 122.621 122.820 -0.203 0.000 1.902 32 A HA -0.168 4.144 4.320 -0.014 0.000 0.217 32 A C 2.105 179.625 177.584 -0.107 0.000 1.181 32 A CA 1.838 53.804 52.037 -0.118 0.000 0.623 32 A CB -0.411 18.568 19.000 -0.034 0.000 0.818 32 A HN 0.548 nan 8.150 nan 0.000 0.443 33 K N -0.377 119.963 120.400 -0.100 0.000 2.097 33 K HA 0.010 4.322 4.320 -0.014 0.000 0.205 33 K C 2.294 178.836 176.600 -0.097 0.000 1.050 33 K CA 0.977 57.216 56.287 -0.080 0.000 0.938 33 K CB -0.279 32.182 32.500 -0.065 0.000 0.718 33 K HN 0.439 nan 8.250 nan 0.000 0.442 34 A N 1.527 124.265 122.820 -0.137 0.000 1.898 34 A HA -0.136 4.175 4.320 -0.014 0.000 0.216 34 A C 2.115 179.603 177.584 -0.160 0.000 1.181 34 A CA 1.191 53.138 52.037 -0.149 0.000 0.620 34 A CB -0.569 18.319 19.000 -0.185 0.000 0.819 34 A HN 0.153 nan 8.150 nan 0.000 0.442 35 I N -0.123 120.325 120.570 -0.203 0.000 2.151 35 I HA -0.346 3.816 4.170 -0.014 0.000 0.243 35 I C 2.987 179.059 176.117 -0.075 0.000 1.080 35 I CA 1.295 62.499 61.300 -0.160 0.000 1.339 35 I CB -0.324 37.579 38.000 -0.161 0.000 1.039 35 I HN 0.374 nan 8.210 nan 0.000 0.409 36 A N 0.514 123.297 122.820 -0.061 0.000 1.877 36 A HA -0.225 4.086 4.320 -0.014 0.000 0.216 36 A C 2.496 180.060 177.584 -0.033 0.000 1.186 36 A CA 2.302 54.320 52.037 -0.032 0.000 0.620 36 A CB -0.931 18.053 19.000 -0.027 0.000 0.822 36 A HN 0.526 nan 8.150 nan 0.000 0.443 37 S N 0.312 115.984 115.700 -0.047 0.000 2.406 37 S HA -0.132 4.329 4.470 -0.014 0.000 0.228 37 S C 2.011 176.587 174.600 -0.040 0.000 1.020 37 S CA 1.541 59.717 58.200 -0.040 0.000 0.965 37 S CB -0.831 62.341 63.200 -0.046 0.000 0.798 37 S HN 0.901 nan 8.310 nan 0.000 0.488 38 S N 0.677 116.344 115.700 -0.055 0.000 2.481 38 S HA 0.355 4.817 4.470 -0.014 0.000 0.231 38 S C 1.759 176.340 174.600 -0.031 0.000 0.996 38 S CA 0.778 58.946 58.200 -0.053 0.000 0.942 38 S CB -0.742 62.408 63.200 -0.083 0.000 0.768 38 S HN 1.510 nan 8.310 nan 0.000 0.520 39 G N 0.851 109.642 108.800 -0.016 0.000 2.195 39 G HA2 -0.236 3.716 3.960 -0.014 0.000 0.224 39 G HA3 -0.236 3.716 3.960 -0.014 0.000 0.224 39 G C 0.638 175.567 174.900 0.048 0.000 0.990 39 G CA 0.222 45.329 45.100 0.012 0.000 0.639 39 G HN 0.468 nan 8.290 nan 0.000 0.514 40 L N 0.522 121.766 121.223 0.035 0.000 2.046 40 L HA -0.051 4.281 4.340 -0.014 0.000 0.208 40 L C 2.801 179.802 176.870 0.218 0.000 1.077 40 L CA 2.252 57.163 54.840 0.118 0.000 0.747 40 L CB -0.411 41.608 42.059 -0.067 0.000 0.896 40 L HN 0.411 nan 8.230 nan 0.000 0.432 41 K N 0.270 120.734 120.400 0.106 0.000 2.020 41 K HA -0.244 4.068 4.320 -0.014 0.000 0.212 41 K C 1.596 178.242 176.600 0.077 0.000 1.050 41 K CA 2.135 58.476 56.287 0.091 0.000 0.929 41 K CB -0.088 32.434 32.500 0.037 0.000 0.714 41 K HN 0.268 nan 8.250 nan 0.000 0.443 42 D N 0.616 121.051 120.400 0.059 0.000 2.269 42 D HA -0.087 4.545 4.640 -0.014 0.000 0.208 42 D C 1.865 178.191 176.300 0.045 0.000 0.963 42 D CA 0.681 54.704 54.000 0.039 0.000 0.864 42 D CB 0.057 40.873 40.800 0.026 0.000 0.936 42 D HN 0.292 nan 8.370 nan 0.000 0.505 43 L N -0.581 120.695 121.223 0.088 0.000 2.376 43 L HA 0.052 4.383 4.340 -0.014 0.000 0.219 43 L C 1.821 178.678 176.870 -0.022 0.000 1.133 43 L CA 1.015 55.901 54.840 0.077 0.000 0.816 43 L CB 0.042 42.218 42.059 0.195 0.000 0.933 43 L HN 0.193 nan 8.230 nan 0.000 0.449 44 G N -2.267 106.526 108.800 -0.011 0.000 2.367 44 G HA2 -0.225 3.726 3.960 -0.014 0.000 0.181 44 G HA3 -0.225 3.726 3.960 -0.014 0.000 0.181 44 G C -0.121 174.731 174.900 -0.079 0.000 1.000 44 G CA -0.676 44.368 45.100 -0.094 0.000 0.693 44 G HN 0.157 nan 8.290 nan 0.000 0.480 45 Y N 2.506 122.842 120.300 0.060 0.000 2.594 45 Y HA 0.354 4.896 4.550 -0.014 0.000 0.344 45 Y C 1.385 177.322 175.900 0.062 0.000 1.185 45 Y CA 0.431 58.585 58.100 0.091 0.000 1.565 45 Y CB -0.173 38.352 38.460 0.109 0.000 1.415 45 Y HN 0.504 nan 8.280 nan 0.000 0.488 46 N N -0.634 118.148 118.700 0.138 0.000 2.227 46 N HA 0.040 4.771 4.740 -0.014 0.000 0.196 46 N C -0.824 174.641 175.510 -0.076 0.000 1.142 46 N CA -0.293 52.752 53.050 -0.007 0.000 0.887 46 N CB 0.240 38.657 38.487 -0.118 0.000 1.022 46 N HN 0.250 nan 8.380 nan 0.000 0.500 47 Y N 1.303 121.663 120.300 0.100 0.000 2.327 47 Y HA 0.390 4.932 4.550 -0.013 0.000 0.336 47 Y C -0.219 175.722 175.900 0.068 0.000 1.035 47 Y CA -0.838 57.277 58.100 0.026 0.000 1.165 47 Y CB 1.509 39.879 38.460 -0.149 0.000 1.181 47 Y HN -0.189 nan 8.280 nan 0.000 0.494 48 V N 6.524 126.574 119.914 0.228 0.000 2.311 48 V HA 0.324 4.436 4.120 -0.014 0.000 0.275 48 V C -0.207 175.992 176.094 0.174 0.000 1.022 48 V CA -0.719 61.751 62.300 0.282 0.000 0.830 48 V CB 0.483 32.458 31.823 0.253 0.000 1.012 48 V HN 0.557 nan 8.190 nan 0.000 0.452 49 I N 5.976 126.609 120.570 0.105 0.000 2.330 49 I HA 0.426 4.588 4.170 -0.014 0.000 0.289 49 I C -0.075 176.063 176.117 0.035 0.000 1.001 49 I CA -0.282 61.008 61.300 -0.017 0.000 1.193 49 I CB 1.545 39.448 38.000 -0.161 0.000 1.345 49 I HN 0.421 nan 8.210 nan 0.000 0.461 50 I N 5.855 126.462 120.570 0.061 0.000 2.379 50 I HA 0.110 4.272 4.170 -0.014 0.000 0.290 50 I C 0.388 176.623 176.117 0.197 0.000 1.063 50 I CA 0.131 61.500 61.300 0.115 0.000 1.351 50 I CB 0.580 38.588 38.000 0.012 0.000 1.410 50 I HN 0.628 nan 8.210 nan 0.000 0.505 51 D N 4.438 124.979 120.400 0.234 0.000 2.399 51 D HA 0.048 4.680 4.640 -0.014 0.000 0.288 51 D C 0.070 176.520 176.300 0.251 0.000 1.197 51 D CA -0.150 53.966 54.000 0.194 0.000 1.081 51 D CB 0.564 41.454 40.800 0.149 0.000 1.139 51 D HN 0.431 nan 8.370 nan 0.000 0.554 52 D N -1.113 119.170 120.400 -0.195 0.000 2.361 52 D HA 0.046 4.678 4.640 -0.014 0.000 0.239 52 D C 0.138 176.584 176.300 0.243 0.000 1.200 52 D CA 0.102 54.023 54.000 -0.133 0.000 0.915 52 D CB 0.647 41.126 40.800 -0.535 0.000 1.170 52 D HN 0.516 nan 8.370 nan 0.000 0.444 53 c N 2.492 121.090 118.600 -0.003 0.000 4.784 53 c HA -0.098 4.464 4.570 -0.014 0.000 0.250 53 c C 1.500 175.577 174.090 -0.022 0.000 1.184 53 c CA 0.202 56.402 56.329 -0.216 0.000 1.694 53 c CB -2.387 40.232 42.510 0.181 0.000 1.593 53 c HN 0.789 nan 8.230 nan 0.000 0.680 54 W N 0.067 121.422 121.300 0.092 0.000 2.863 54 W HA 0.333 4.984 4.660 -0.015 0.000 0.258 54 W C 0.562 177.139 176.519 0.097 0.000 1.298 54 W CA 0.378 57.834 57.345 0.184 0.000 1.451 54 W CB -0.756 28.702 29.460 -0.003 0.000 1.107 54 W HN 0.439 nan 8.180 nan 0.000 0.641 55 Q N 2.481 121.923 119.800 -0.597 0.000 2.352 55 Q HA 0.136 4.468 4.340 -0.014 0.000 0.260 55 Q C 0.016 175.927 176.000 -0.148 0.000 0.976 55 Q CA 0.263 55.689 55.803 -0.628 0.000 0.881 55 Q CB 1.320 29.586 28.738 -0.787 0.000 1.235 55 Q HN -0.013 nan 8.270 nan 0.000 0.419 56 K N 1.701 122.104 120.400 0.005 0.000 2.276 56 K HA -0.036 4.275 4.320 -0.014 0.000 0.259 56 K C 1.023 177.633 176.600 0.015 0.000 1.001 56 K CA -0.054 56.267 56.287 0.056 0.000 0.927 56 K CB 0.496 33.062 32.500 0.111 0.000 0.969 56 K HN 0.798 nan 8.250 nan 0.000 0.490 57 N N 1.844 120.567 118.700 0.038 0.000 2.381 57 N HA -0.126 4.605 4.740 -0.014 0.000 0.182 57 N C -0.604 174.916 175.510 0.016 0.000 1.025 57 N CA 1.268 54.341 53.050 0.037 0.000 0.888 57 N CB 0.149 38.662 38.487 0.043 0.000 0.965 57 N HN 0.435 nan 8.380 nan 0.000 0.438 58 E N -0.031 120.177 120.200 0.014 0.000 2.413 58 E HA 0.348 4.690 4.350 -0.014 0.000 0.277 58 E C -0.588 176.011 176.600 -0.000 0.000 0.958 58 E CA -0.693 55.705 56.400 -0.003 0.000 0.779 58 E CB 2.284 31.987 29.700 0.004 0.000 1.278 58 E HN 0.104 nan 8.360 nan 0.000 0.456 59 R N 0.907 121.389 120.500 -0.030 0.000 2.738 59 R HA 0.144 4.476 4.340 -0.014 0.000 0.268 59 R C 0.474 176.782 176.300 0.013 0.000 1.062 59 R CA -0.413 55.672 56.100 -0.025 0.000 1.158 59 R CB 0.503 30.749 30.300 -0.090 0.000 1.046 59 R HN 0.333 nan 8.270 nan 0.000 0.493 60 E N 0.462 120.681 120.200 0.032 0.000 2.392 60 E HA -0.008 4.334 4.350 -0.014 0.000 0.256 60 E C 0.954 177.574 176.600 0.034 0.000 1.145 60 E CA 0.074 56.498 56.400 0.041 0.000 0.929 60 E CB 0.687 30.419 29.700 0.052 0.000 0.998 60 E HN 0.500 nan 8.360 nan 0.000 0.442 61 S N 0.843 116.563 115.700 0.033 0.000 2.387 61 S HA -0.186 4.276 4.470 -0.014 0.000 0.230 61 S C 1.773 176.392 174.600 0.031 0.000 1.035 61 S CA 1.632 59.850 58.200 0.031 0.000 1.014 61 S CB -0.203 63.012 63.200 0.026 0.000 0.836 61 S HN 0.630 nan 8.310 nan 0.000 0.466 62 S N 0.551 116.268 115.700 0.029 0.000 2.547 62 S HA -0.004 4.457 4.470 -0.014 0.000 0.235 62 S C 0.814 175.433 174.600 0.031 0.000 0.980 62 S CA 1.033 59.247 58.200 0.023 0.000 0.941 62 S CB -0.369 62.842 63.200 0.017 0.000 0.763 62 S HN 0.526 nan 8.310 nan 0.000 0.532 63 K N -0.359 120.070 120.400 0.049 0.000 3.573 63 K HA -0.147 4.165 4.320 -0.014 0.000 0.280 63 K C 0.272 176.897 176.600 0.042 0.000 1.257 63 K CA 1.149 57.490 56.287 0.090 0.000 0.990 63 K CB -2.808 29.791 32.500 0.165 0.000 1.297 63 K HN 0.773 nan 8.250 nan 0.000 0.488 64 T N -0.287 114.270 114.554 0.006 0.000 2.860 64 T HA 0.431 4.773 4.350 -0.014 0.000 0.299 64 T C 0.013 174.717 174.700 0.007 0.000 1.045 64 T CA -0.760 61.321 62.100 -0.033 0.000 1.071 64 T CB 1.435 70.269 68.868 -0.057 0.000 0.985 64 T HN 0.173 nan 8.240 nan 0.000 0.537 65 L N 3.015 124.255 121.223 0.029 0.000 2.294 65 L HA 0.539 4.871 4.340 -0.014 0.000 0.283 65 L C -0.672 176.429 176.870 0.385 0.000 1.015 65 L CA -0.692 54.233 54.840 0.143 0.000 0.831 65 L CB 0.464 42.591 42.059 0.115 0.000 1.217 65 L HN 0.740 nan 8.230 nan 0.000 0.420 66 L N 3.484 124.936 121.223 0.382 0.000 2.448 66 L HA 0.733 5.064 4.340 -0.014 0.000 0.258 66 L C 0.692 177.898 176.870 0.561 0.000 1.104 66 L CA -0.844 54.326 54.840 0.550 0.000 0.800 66 L CB 0.958 43.227 42.059 0.349 0.000 1.241 66 L HN 0.719 nan 8.230 nan 0.000 0.472 67 A N -0.037 123.049 122.820 0.443 0.000 2.304 67 A HA 0.147 4.459 4.320 -0.014 0.000 0.271 67 A C -0.457 177.307 177.584 0.301 0.000 1.091 67 A CA -0.389 51.875 52.037 0.379 0.000 0.812 67 A CB 0.203 19.157 19.000 -0.075 0.000 1.056 67 A HN 0.778 nan 8.150 nan 0.000 0.489 68 D N 1.470 122.078 120.400 0.347 0.000 2.472 68 D HA 0.109 4.741 4.640 -0.014 0.000 0.248 68 D C -1.176 175.283 176.300 0.265 0.000 1.174 68 D CA -0.782 53.377 54.000 0.265 0.000 0.883 68 D CB 0.791 41.730 40.800 0.233 0.000 1.149 68 D HN 0.208 nan 8.370 nan 0.000 0.488 69 P HA -0.130 nan 4.420 nan 0.000 0.220 69 P C 1.035 178.385 177.300 0.084 0.000 1.148 69 P CA 0.898 64.074 63.100 0.126 0.000 0.803 69 P CB 0.247 32.001 31.700 0.091 0.000 0.782 70 T N 0.451 115.043 114.554 0.062 0.000 2.770 70 T HA -0.046 4.296 4.350 -0.014 0.000 0.263 70 T C 1.826 176.495 174.700 -0.051 0.000 1.039 70 T CA 1.326 63.432 62.100 0.010 0.000 1.142 70 T CB -0.328 68.544 68.868 0.007 0.000 0.868 70 T HN 0.232 nan 8.240 nan 0.000 0.435 71 K N 0.069 120.426 120.400 -0.072 0.000 2.148 71 K HA 0.040 4.352 4.320 -0.014 0.000 0.204 71 K C -0.120 176.088 176.600 -0.653 0.000 1.050 71 K CA 0.882 56.962 56.287 -0.345 0.000 0.942 71 K CB 0.049 32.347 32.500 -0.336 0.000 0.724 71 K HN 0.298 nan 8.250 nan 0.000 0.446 72 F N 0.707 120.659 119.950 0.002 0.000 2.531 72 F HA 0.228 4.748 4.527 -0.013 0.000 0.333 72 F C -1.932 173.850 175.800 -0.031 0.000 1.292 72 F CA -2.201 55.782 58.000 -0.028 0.000 1.184 72 F CB 1.435 40.408 39.000 -0.044 0.000 1.426 72 F HN -0.117 nan 8.300 nan 0.000 0.559 73 P HA -0.095 nan 4.420 nan 0.000 0.226 73 P C 0.860 178.184 177.300 0.040 0.000 1.153 73 P CA 1.109 64.233 63.100 0.040 0.000 0.777 73 P CB 0.242 31.944 31.700 0.002 0.000 0.794 74 R N -0.624 119.899 120.500 0.038 0.000 2.334 74 R HA 0.382 4.714 4.340 -0.014 0.000 0.216 74 R C 0.990 177.285 176.300 -0.009 0.000 0.905 74 R CA 0.394 56.503 56.100 0.015 0.000 1.064 74 R CB 0.058 30.358 30.300 0.001 0.000 1.046 74 R HN 0.147 nan 8.270 nan 0.000 0.508 75 G N 1.190 109.989 108.800 -0.002 0.000 2.795 75 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.664 75 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.664 75 G C 0.409 175.126 174.900 -0.304 0.000 1.381 75 G CA -0.707 44.312 45.100 -0.135 0.000 0.853 75 G HN 0.001 nan 8.290 nan 0.000 0.545 76 I N 0.547 120.662 120.570 -0.759 0.000 2.353 76 I HA -0.054 4.108 4.170 -0.014 0.000 0.248 76 I C 2.735 178.494 176.117 -0.597 0.000 1.119 76 I CA 2.085 62.841 61.300 -0.906 0.000 1.417 76 I CB -0.973 36.026 38.000 -1.668 0.000 1.078 76 I HN 0.782 nan 8.210 nan 0.000 0.421 77 K N 1.204 121.253 120.400 -0.586 0.000 2.044 77 K HA -0.185 4.127 4.320 -0.014 0.000 0.210 77 K C -0.530 175.998 176.600 -0.120 0.000 1.049 77 K CA 1.881 58.046 56.287 -0.203 0.000 0.927 77 K CB -0.845 31.659 32.500 0.006 0.000 0.713 77 K HN 0.178 nan 8.250 nan 0.000 0.443 78 P HA -0.137 nan 4.420 nan 0.000 0.218 78 P C 1.217 178.478 177.300 -0.064 0.000 1.149 78 P CA 0.742 63.808 63.100 -0.056 0.000 0.817 78 P CB 0.036 31.714 31.700 -0.036 0.000 0.785 79 L N -0.434 120.739 121.223 -0.084 0.000 2.046 79 L HA -0.117 4.215 4.340 -0.014 0.000 0.208 79 L C 2.107 178.911 176.870 -0.110 0.000 1.077 79 L CA 1.871 56.673 54.840 -0.064 0.000 0.747 79 L CB -1.214 40.835 42.059 -0.015 0.000 0.896 79 L HN -0.193 nan 8.230 nan 0.000 0.432 80 V N 0.077 119.886 119.914 -0.174 0.000 2.407 80 V HA -0.289 3.823 4.120 -0.014 0.000 0.248 80 V C 2.295 178.165 176.094 -0.372 0.000 1.055 80 V CA 1.906 64.031 62.300 -0.291 0.000 1.049 80 V CB -0.864 30.796 31.823 -0.272 0.000 0.662 80 V HN 0.462 nan 8.190 nan 0.000 0.455 81 D N 0.065 120.362 120.400 -0.171 0.000 2.123 81 D HA -0.168 4.463 4.640 -0.014 0.000 0.196 81 D C 1.922 178.212 176.300 -0.017 0.000 0.992 81 D CA 1.456 55.428 54.000 -0.046 0.000 0.833 81 D CB -0.344 40.461 40.800 0.008 0.000 0.954 81 D HN 0.422 nan 8.370 nan 0.000 0.455 82 D N 0.232 120.610 120.400 -0.037 0.000 2.117 82 D HA -0.076 4.556 4.640 -0.014 0.000 0.197 82 D C 2.336 178.631 176.300 -0.009 0.000 0.987 82 D CA 0.356 54.346 54.000 -0.016 0.000 0.829 82 D CB -0.226 40.561 40.800 -0.022 0.000 0.961 82 D HN 0.279 nan 8.370 nan 0.000 0.460 83 I N 0.435 120.980 120.570 -0.042 0.000 2.179 83 I HA -0.275 3.886 4.170 -0.014 0.000 0.242 83 I C 2.240 178.398 176.117 0.068 0.000 1.088 83 I CA 1.217 62.508 61.300 -0.014 0.000 1.357 83 I CB -0.373 37.597 38.000 -0.050 0.000 1.051 83 I HN 0.129 nan 8.210 nan 0.000 0.409 84 H N 0.457 119.537 119.070 0.016 0.000 2.353 84 H HA -0.168 4.379 4.556 -0.014 0.000 0.298 84 H C 1.938 177.269 175.328 0.005 0.000 1.103 84 H CA 1.235 57.291 56.048 0.012 0.000 1.293 84 H CB -0.078 29.697 29.762 0.022 0.000 1.372 84 H HN 0.325 nan 8.280 nan 0.000 0.501 85 N N 0.697 119.474 118.700 0.128 0.000 2.289 85 N HA -0.104 4.628 4.740 -0.014 0.000 0.184 85 N C 1.464 176.999 175.510 0.041 0.000 1.016 85 N CA 0.737 53.826 53.050 0.065 0.000 0.872 85 N CB -0.083 38.430 38.487 0.042 0.000 0.973 85 N HN 0.368 nan 8.380 nan 0.000 0.433 86 L N -0.792 120.455 121.223 0.040 0.000 2.591 86 L HA 0.169 4.501 4.340 -0.014 0.000 0.228 86 L C 1.076 177.959 176.870 0.021 0.000 1.133 86 L CA 0.183 55.035 54.840 0.021 0.000 0.880 86 L CB -0.210 41.855 42.059 0.010 0.000 1.033 86 L HN 0.173 nan 8.230 nan 0.000 0.450 87 G N 0.431 109.252 108.800 0.034 0.000 2.137 87 G HA2 -0.250 3.702 3.960 -0.014 0.000 0.237 87 G HA3 -0.250 3.702 3.960 -0.014 0.000 0.237 87 G C -0.079 174.827 174.900 0.009 0.000 1.002 87 G CA -0.062 45.047 45.100 0.015 0.000 0.702 87 G HN 0.223 nan 8.290 nan 0.000 0.515 88 L N -1.097 120.151 121.223 0.041 0.000 2.313 88 L HA 0.734 5.066 4.340 -0.014 0.000 0.268 88 L C 0.566 177.486 176.870 0.083 0.000 1.010 88 L CA -1.177 53.679 54.840 0.028 0.000 0.814 88 L CB 1.659 43.742 42.059 0.041 0.000 1.304 88 L HN 0.011 nan 8.230 nan 0.000 0.441 89 K N 0.398 120.795 120.400 -0.004 0.000 2.208 89 K HA 0.783 5.095 4.320 -0.014 0.000 0.247 89 K C -0.992 175.719 176.600 0.184 0.000 0.953 89 K CA -0.690 55.652 56.287 0.091 0.000 0.837 89 K CB 2.075 34.462 32.500 -0.189 0.000 1.131 89 K HN 0.618 nan 8.250 nan 0.000 0.431 90 A N 0.888 123.858 122.820 0.249 0.000 2.330 90 A HA 0.729 5.041 4.320 -0.014 0.000 0.327 90 A C -0.324 177.383 177.584 0.206 0.000 1.155 90 A CA -0.537 51.593 52.037 0.156 0.000 0.803 90 A CB 1.310 20.316 19.000 0.010 0.000 1.208 90 A HN 0.736 nan 8.150 nan 0.000 0.477 91 G N 0.127 108.997 108.800 0.117 0.000 2.473 91 G HA2 0.625 4.576 3.960 -0.014 0.000 0.321 91 G HA3 0.625 4.576 3.960 -0.014 0.000 0.321 91 G C -1.232 173.663 174.900 -0.008 0.000 1.200 91 G CA -0.392 44.769 45.100 0.101 0.000 0.963 91 G HN 0.772 nan 8.290 nan 0.000 0.483 92 I N -0.567 119.965 120.570 -0.062 0.000 2.934 92 I HA 0.675 4.837 4.170 -0.014 0.000 0.306 92 I C -1.697 174.390 176.117 -0.051 0.000 1.110 92 I CA -1.291 59.865 61.300 -0.239 0.000 1.019 92 I CB 2.465 40.069 38.000 -0.661 0.000 1.227 92 I HN 0.529 nan 8.210 nan 0.000 0.434 93 Y N 4.902 125.216 120.300 0.023 0.000 2.393 93 Y HA 0.798 5.340 4.550 -0.013 0.000 0.341 93 Y C -0.565 175.566 175.900 0.385 0.000 0.988 93 Y CA -0.050 58.183 58.100 0.222 0.000 1.078 93 Y CB 1.650 40.284 38.460 0.290 0.000 1.203 93 Y HN 0.625 nan 8.280 nan 0.000 0.453 94 S N 2.629 118.121 115.700 -0.347 0.000 2.819 94 S HA 0.722 5.183 4.470 -0.014 0.000 0.299 94 S C -1.676 172.638 174.600 -0.477 0.000 1.192 94 S CA -0.612 57.497 58.200 -0.152 0.000 0.847 94 S CB 1.395 64.878 63.200 0.471 0.000 1.224 94 S HN 0.755 nan 8.310 nan 0.000 0.537 95 S N 0.058 115.661 115.700 -0.161 0.000 2.548 95 S HA 0.696 5.158 4.470 -0.014 0.000 0.286 95 S C -0.593 173.721 174.600 -0.476 0.000 1.098 95 S CA -0.112 57.883 58.200 -0.341 0.000 0.930 95 S CB 1.401 64.531 63.200 -0.117 0.000 1.070 95 S HN 1.134 nan 8.310 nan 0.000 0.480 96 A N 3.032 125.283 122.820 -0.948 0.000 3.051 96 A HA 0.610 4.922 4.320 -0.014 0.000 0.257 96 A C 0.733 178.120 177.584 -0.329 0.000 1.785 96 A CA 0.323 51.905 52.037 -0.759 0.000 1.420 96 A CB -1.408 16.913 19.000 -1.130 0.000 1.063 96 A HN 1.174 nan 8.150 nan 0.000 0.630 97 G N -1.181 107.540 108.800 -0.132 0.000 2.606 97 G HA2 0.403 4.354 3.960 -0.014 0.000 0.300 97 G HA3 0.403 4.354 3.960 -0.014 0.000 0.300 97 G C 0.581 175.514 174.900 0.054 0.000 1.360 97 G CA 0.382 45.473 45.100 -0.015 0.000 0.783 97 G HN 0.537 nan 8.290 nan 0.000 0.484 98 T N -1.793 112.809 114.554 0.080 0.000 2.985 98 T HA 0.282 4.624 4.350 -0.014 0.000 0.266 98 T C 0.886 175.597 174.700 0.018 0.000 1.076 98 T CA 0.791 62.921 62.100 0.051 0.000 1.135 98 T CB -0.240 68.644 68.868 0.028 0.000 0.890 98 T HN 0.306 nan 8.240 nan 0.000 0.480 99 L N 1.218 122.474 121.223 0.055 0.000 2.350 99 L HA 0.543 4.875 4.340 -0.014 0.000 0.260 99 L C 0.360 177.359 176.870 0.215 0.000 1.015 99 L CA -1.304 53.553 54.840 0.028 0.000 0.821 99 L CB 2.360 44.263 42.059 -0.260 0.000 1.370 99 L HN 0.122 nan 8.230 nan 0.000 0.416 100 T N -3.583 111.091 114.554 0.199 0.000 2.788 100 T HA 0.118 4.459 4.350 -0.014 0.000 0.280 100 T C 1.148 176.053 174.700 0.341 0.000 0.984 100 T CA -0.628 61.652 62.100 0.300 0.000 0.972 100 T CB 0.999 70.126 68.868 0.432 0.000 1.039 100 T HN 0.659 nan 8.240 nan 0.000 0.530 101 c N 0.558 119.336 118.600 0.296 0.000 2.419 101 c HA 0.130 4.692 4.570 -0.014 0.000 0.281 101 c C 2.869 177.017 174.090 0.096 0.000 1.336 101 c CA 0.783 57.209 56.329 0.161 0.000 1.770 101 c CB -1.813 40.724 42.510 0.045 0.000 1.929 101 c HN 1.056 nan 8.230 nan 0.000 0.509 102 G N -1.057 107.773 108.800 0.050 0.000 2.920 102 G HA2 0.377 4.329 3.960 -0.014 0.000 0.208 102 G HA3 0.377 4.329 3.960 -0.014 0.000 0.208 102 G C 1.243 175.979 174.900 -0.274 0.000 1.159 102 G CA 0.871 45.954 45.100 -0.028 0.000 0.784 102 G HN 0.927 nan 8.290 nan 0.000 0.535 103 G N -0.694 107.999 108.800 -0.179 0.000 2.141 103 G HA2 -0.230 3.722 3.960 -0.014 0.000 0.242 103 G HA3 -0.230 3.722 3.960 -0.014 0.000 0.242 103 G C 0.130 174.787 174.900 -0.405 0.000 0.982 103 G CA 0.264 45.182 45.100 -0.303 0.000 0.662 103 G HN 0.745 nan 8.290 nan 0.000 0.527 104 H N -0.701 118.364 119.070 -0.008 0.000 2.508 104 H HA 0.621 5.169 4.556 -0.014 0.000 0.358 104 H C 1.229 176.518 175.328 -0.065 0.000 1.212 104 H CA -0.648 55.368 56.048 -0.054 0.000 1.356 104 H CB 0.825 30.534 29.762 -0.089 0.000 1.525 104 H HN 0.219 nan 8.280 nan 0.000 0.578 105 I N 1.601 122.187 120.570 0.026 0.000 2.752 105 I HA 0.070 4.231 4.170 -0.014 0.000 0.289 105 I C 0.659 176.772 176.117 -0.007 0.000 1.197 105 I CA 0.392 61.668 61.300 -0.040 0.000 1.432 105 I CB 0.080 38.024 38.000 -0.093 0.000 1.359 105 I HN 0.633 nan 8.210 nan 0.000 0.571 106 A N 4.332 127.160 122.820 0.013 0.000 2.464 106 A HA 0.651 4.963 4.320 -0.014 0.000 0.268 106 A C 0.503 178.145 177.584 0.097 0.000 1.244 106 A CA -0.416 51.676 52.037 0.092 0.000 0.871 106 A CB 1.162 20.221 19.000 0.099 0.000 1.400 106 A HN 0.582 nan 8.150 nan 0.000 0.455 107 S N -0.643 115.182 115.700 0.208 0.000 2.539 107 S HA 0.149 4.611 4.470 -0.014 0.000 0.221 107 S C 0.241 174.999 174.600 0.264 0.000 0.987 107 S CA -0.286 58.071 58.200 0.262 0.000 0.929 107 S CB -0.272 63.173 63.200 0.409 0.000 0.832 107 S HN 0.509 nan 8.310 nan 0.000 0.492 108 L N 2.908 124.245 121.223 0.191 0.000 2.584 108 L HA 0.401 4.733 4.340 -0.014 0.000 0.272 108 L C 1.189 178.156 176.870 0.163 0.000 1.195 108 L CA 1.346 56.262 54.840 0.126 0.000 0.920 108 L CB -0.473 41.614 42.059 0.047 0.000 1.173 108 L HN 0.386 nan 8.230 nan 0.000 0.489 109 G N 3.477 112.310 108.800 0.056 0.000 2.199 109 G HA2 -0.355 3.597 3.960 -0.014 0.000 0.254 109 G HA3 -0.355 3.597 3.960 -0.014 0.000 0.254 109 G C 0.347 175.103 174.900 -0.240 0.000 0.982 109 G CA 0.600 45.650 45.100 -0.083 0.000 0.632 109 G HN 0.643 nan 8.290 nan 0.000 0.529 110 Y N 0.624 120.896 120.300 -0.046 0.000 2.706 110 Y HA 0.450 4.994 4.550 -0.010 0.000 0.255 110 Y C 1.839 177.658 175.900 -0.135 0.000 1.163 110 Y CA 0.227 58.277 58.100 -0.084 0.000 1.174 110 Y CB 0.484 38.901 38.460 -0.072 0.000 1.200 110 Y HN 0.278 nan 8.280 nan 0.000 0.544 111 E N 0.371 120.561 120.200 -0.017 0.000 2.051 111 E HA -0.184 4.157 4.350 -0.014 0.000 0.192 111 E C 1.360 177.846 176.600 -0.189 0.000 0.991 111 E CA 1.798 58.142 56.400 -0.093 0.000 0.799 111 E CB 0.001 29.656 29.700 -0.075 0.000 0.748 111 E HN 0.316 nan 8.360 nan 0.000 0.449 112 D N 0.163 120.467 120.400 -0.160 0.000 2.097 112 D HA -0.131 4.500 4.640 -0.014 0.000 0.195 112 D C 2.000 178.169 176.300 -0.219 0.000 0.989 112 D CA 0.874 54.769 54.000 -0.175 0.000 0.827 112 D CB -0.247 40.470 40.800 -0.137 0.000 0.966 112 D HN 0.154 nan 8.370 nan 0.000 0.456 113 I N 1.036 121.492 120.570 -0.190 0.000 2.163 113 I HA -0.265 3.896 4.170 -0.014 0.000 0.243 113 I C 1.810 177.694 176.117 -0.389 0.000 1.085 113 I CA 1.208 62.385 61.300 -0.206 0.000 1.347 113 I CB -0.110 37.844 38.000 -0.076 0.000 1.044 113 I HN -0.095 nan 8.210 nan 0.000 0.408 114 D N 0.850 120.946 120.400 -0.507 0.000 2.117 114 D HA -0.104 4.528 4.640 -0.014 0.000 0.198 114 D C 2.256 177.635 176.300 -1.534 0.000 0.982 114 D CA 1.458 54.820 54.000 -1.064 0.000 0.828 114 D CB -0.260 39.920 40.800 -1.034 0.000 0.967 114 D HN 0.327 nan 8.370 nan 0.000 0.464 115 A N 0.953 123.230 122.820 -0.905 0.000 1.908 115 A HA -0.237 4.075 4.320 -0.014 0.000 0.218 115 A C 2.076 179.444 177.584 -0.361 0.000 1.181 115 A CA 1.917 53.672 52.037 -0.471 0.000 0.627 115 A CB -0.525 18.323 19.000 -0.254 0.000 0.818 115 A HN 0.190 nan 8.150 nan 0.000 0.445 116 K N -0.901 119.277 120.400 -0.370 0.000 2.026 116 K HA -0.142 4.170 4.320 -0.014 0.000 0.208 116 K C 2.042 178.425 176.600 -0.362 0.000 1.048 116 K CA 1.914 58.032 56.287 -0.280 0.000 0.929 116 K CB -0.385 31.977 32.500 -0.229 0.000 0.713 116 K HN 0.442 nan 8.250 nan 0.000 0.439 117 T N 0.353 114.562 114.554 -0.574 0.000 2.684 117 T HA -0.171 4.171 4.350 -0.014 0.000 0.267 117 T C 1.375 175.539 174.700 -0.893 0.000 1.036 117 T CA 1.552 63.162 62.100 -0.817 0.000 1.148 117 T CB -0.285 67.984 68.868 -0.999 0.000 0.863 117 T HN 0.375 nan 8.240 nan 0.000 0.436 118 W N 1.368 122.307 121.300 -0.601 0.000 2.358 118 W HA 0.161 4.814 4.660 -0.013 0.000 0.303 118 W C 2.899 179.332 176.519 -0.143 0.000 1.208 118 W CA 0.211 57.339 57.345 -0.361 0.000 1.274 118 W CB -1.569 27.778 29.460 -0.188 0.000 1.138 118 W HN 0.309 nan 8.180 nan 0.000 0.515 119 A N 0.574 123.425 122.820 0.052 0.000 1.902 119 A HA -0.239 4.073 4.320 -0.014 0.000 0.217 119 A C 2.137 179.757 177.584 0.059 0.000 1.181 119 A CA 2.231 54.303 52.037 0.058 0.000 0.623 119 A CB -0.904 18.098 19.000 0.003 0.000 0.818 119 A HN 0.302 nan 8.150 nan 0.000 0.443 120 K N -1.472 118.914 120.400 -0.024 0.000 2.097 120 K HA -0.194 4.118 4.320 -0.014 0.000 0.206 120 K C 1.573 178.295 176.600 0.203 0.000 1.049 120 K CA 1.597 57.902 56.287 0.030 0.000 0.933 120 K CB -0.258 32.203 32.500 -0.065 0.000 0.717 120 K HN 0.625 nan 8.250 nan 0.000 0.442 121 W N 0.235 121.571 121.300 0.060 0.000 2.699 121 W HA 0.154 4.807 4.660 -0.012 0.000 0.249 121 W C 1.271 177.816 176.519 0.043 0.000 1.280 121 W CA 1.195 58.563 57.345 0.039 0.000 1.345 121 W CB -0.723 28.751 29.460 0.023 0.000 1.128 121 W HN 0.520 nan 8.180 nan 0.000 0.642 122 G N -0.048 108.931 108.800 0.298 0.000 2.132 122 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.234 122 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.234 122 G C 0.156 175.236 174.900 0.299 0.000 0.989 122 G CA -0.416 44.860 45.100 0.295 0.000 0.676 122 G HN 0.002 nan 8.290 nan 0.000 0.522 123 I N 1.235 121.962 120.570 0.262 0.000 2.752 123 I HA 0.125 4.287 4.170 -0.014 0.000 0.287 123 I C 0.657 176.919 176.117 0.243 0.000 1.188 123 I CA 0.469 61.901 61.300 0.220 0.000 1.427 123 I CB 0.691 38.798 38.000 0.178 0.000 1.365 123 I HN 0.124 nan 8.210 nan 0.000 0.585 124 D N 4.844 125.420 120.400 0.293 0.000 2.433 124 D HA 0.059 4.691 4.640 -0.014 0.000 0.211 124 D C -0.551 175.976 176.300 0.379 0.000 1.114 124 D CA 0.378 54.584 54.000 0.342 0.000 0.837 124 D CB 0.867 41.928 40.800 0.434 0.000 0.984 124 D HN 0.469 nan 8.370 nan 0.000 0.505 125 Y N 1.011 121.378 120.300 0.112 0.000 2.357 125 Y HA 0.357 4.899 4.550 -0.013 0.000 0.319 125 Y C -2.263 173.605 175.900 -0.053 0.000 1.225 125 Y CA -1.193 56.907 58.100 0.000 0.000 1.095 125 Y CB 1.085 39.502 38.460 -0.072 0.000 1.302 125 Y HN -0.199 nan 8.280 nan 0.000 0.429 126 L N 6.669 127.851 121.223 -0.069 0.000 2.356 126 L HA 0.587 4.919 4.340 -0.014 0.000 0.277 126 L C -1.161 175.724 176.870 0.025 0.000 0.996 126 L CA -0.608 54.206 54.840 -0.044 0.000 0.822 126 L CB 1.426 43.408 42.059 -0.129 0.000 1.256 126 L HN 0.629 nan 8.230 nan 0.000 0.413 127 K N 4.332 124.849 120.400 0.195 0.000 2.248 127 K HA 0.271 4.583 4.320 -0.014 0.000 0.281 127 K C -1.913 174.811 176.600 0.207 0.000 1.054 127 K CA -0.465 55.968 56.287 0.245 0.000 0.903 127 K CB 0.686 33.420 32.500 0.391 0.000 1.077 127 K HN 0.649 nan 8.250 nan 0.000 0.474 128 Y N 4.218 124.538 120.300 0.033 0.000 2.426 128 Y HA 0.223 4.764 4.550 -0.015 0.000 0.325 128 Y C -0.369 175.557 175.900 0.043 0.000 0.989 128 Y CA -1.277 56.852 58.100 0.048 0.000 1.284 128 Y CB 0.687 39.336 38.460 0.315 0.000 1.104 128 Y HN 0.753 nan 8.280 nan 0.000 0.481 129 D N 1.585 121.841 120.400 -0.239 0.000 2.414 129 D HA 0.053 4.685 4.640 -0.014 0.000 0.259 129 D C 0.060 176.165 176.300 -0.324 0.000 1.269 129 D CA 0.246 54.136 54.000 -0.184 0.000 1.028 129 D CB 1.042 41.838 40.800 -0.007 0.000 1.093 129 D HN 0.619 nan 8.370 nan 0.000 0.545 130 N N -0.957 117.499 118.700 -0.406 0.000 2.184 130 N HA 0.094 4.825 4.740 -0.014 0.000 0.234 130 N C -1.132 174.187 175.510 -0.319 0.000 1.282 130 N CA -0.315 52.395 53.050 -0.567 0.000 0.877 130 N CB 0.041 37.784 38.487 -1.240 0.000 1.184 130 N HN 0.155 nan 8.380 nan 0.000 0.510 131 c N 1.067 119.635 118.600 -0.054 0.000 2.601 131 c HA 0.234 4.796 4.570 -0.014 0.000 0.409 131 c C -0.030 174.019 174.090 -0.068 0.000 1.293 131 c CA 0.147 56.437 56.329 -0.064 0.000 2.101 131 c CB -1.411 41.059 42.510 -0.067 0.000 2.639 131 c HN 0.642 nan 8.230 nan 0.000 0.592 132 Y N 1.360 121.686 120.300 0.044 0.000 3.234 132 Y HA -0.214 4.328 4.550 -0.015 0.000 0.207 132 Y C 1.109 176.993 175.900 -0.027 0.000 1.316 132 Y CA 0.901 59.005 58.100 0.007 0.000 1.309 132 Y CB -2.251 36.210 38.460 0.001 0.000 1.408 132 Y HN 0.910 nan 8.280 nan 0.000 0.544 133 N N -0.469 118.246 118.700 0.025 0.000 2.383 133 N HA 0.018 4.750 4.740 -0.014 0.000 0.192 133 N C 0.264 175.762 175.510 -0.020 0.000 1.141 133 N CA 0.798 53.824 53.050 -0.040 0.000 0.851 133 N CB 0.203 38.617 38.487 -0.121 0.000 0.976 133 N HN 0.353 nan 8.380 nan 0.000 0.465 134 Q N -0.835 118.980 119.800 0.024 0.000 2.478 134 Q HA -0.144 4.188 4.340 -0.014 0.000 0.286 134 Q C 0.867 176.866 176.000 -0.002 0.000 1.299 134 Q CA 0.977 56.792 55.803 0.020 0.000 0.826 134 Q CB -2.544 26.202 28.738 0.013 0.000 1.199 134 Q HN 0.820 nan 8.270 nan 0.000 0.451 135 G N -0.085 108.714 108.800 -0.002 0.000 2.168 135 G HA2 -0.376 3.575 3.960 -0.014 0.000 0.257 135 G HA3 -0.376 3.575 3.960 -0.014 0.000 0.257 135 G C 0.260 175.141 174.900 -0.032 0.000 0.997 135 G CA 0.718 45.812 45.100 -0.011 0.000 0.708 135 G HN 0.479 nan 8.290 nan 0.000 0.520 136 Q N 0.647 120.417 119.800 -0.051 0.000 3.170 136 Q HA 0.449 4.781 4.340 -0.014 0.000 0.346 136 Q C 0.577 176.521 176.000 -0.093 0.000 1.333 136 Q CA 0.512 56.269 55.803 -0.077 0.000 0.958 136 Q CB 0.093 28.771 28.738 -0.099 0.000 1.600 136 Q HN 0.826 nan 8.270 nan 0.000 0.482 137 S N -2.811 112.848 115.700 -0.068 0.000 2.636 137 S HA 0.754 5.216 4.470 -0.014 0.000 0.268 137 S C 0.369 174.942 174.600 -0.044 0.000 1.159 137 S CA -0.149 58.012 58.200 -0.065 0.000 0.815 137 S CB 1.458 64.635 63.200 -0.039 0.000 1.130 137 S HN 0.412 nan 8.310 nan 0.000 0.471 138 G N -0.004 108.774 108.800 -0.037 0.000 2.253 138 G HA2 0.039 3.991 3.960 -0.014 0.000 0.209 138 G HA3 0.039 3.991 3.960 -0.014 0.000 0.209 138 G C 0.217 175.098 174.900 -0.032 0.000 0.997 138 G CA 0.717 45.805 45.100 -0.020 0.000 0.640 138 G HN 2.089 nan 8.290 nan 0.000 0.496 139 T N -2.319 112.197 114.554 -0.064 0.000 2.907 139 T HA 0.713 5.055 4.350 -0.014 0.000 0.292 139 T C -1.734 172.880 174.700 -0.143 0.000 1.043 139 T CA -1.015 61.039 62.100 -0.076 0.000 1.003 139 T CB 3.116 71.940 68.868 -0.073 0.000 1.084 139 T HN -0.125 nan 8.240 nan 0.000 0.483 140 P HA -0.096 nan 4.420 nan 0.000 0.216 140 P C 1.436 178.522 177.300 -0.357 0.000 1.150 140 P CA 0.993 63.947 63.100 -0.242 0.000 0.843 140 P CB 0.136 31.788 31.700 -0.081 0.000 0.787 141 K N -0.074 120.201 120.400 -0.209 0.000 2.025 141 K HA -0.075 4.236 4.320 -0.014 0.000 0.207 141 K C 1.977 178.498 176.600 -0.132 0.000 1.049 141 K CA 1.346 57.538 56.287 -0.159 0.000 0.933 141 K CB -1.248 31.181 32.500 -0.118 0.000 0.714 141 K HN 0.029 nan 8.250 nan 0.000 0.438 142 L N 0.086 121.221 121.223 -0.146 0.000 2.012 142 L HA -0.210 4.121 4.340 -0.014 0.000 0.210 142 L C 2.339 179.097 176.870 -0.187 0.000 1.073 142 L CA 1.673 56.433 54.840 -0.133 0.000 0.748 142 L CB -0.498 41.496 42.059 -0.108 0.000 0.891 142 L HN 0.153 nan 8.230 nan 0.000 0.431 143 S N -1.525 113.994 115.700 -0.301 0.000 2.368 143 S HA -0.209 4.252 4.470 -0.014 0.000 0.224 143 S C 1.828 176.182 174.600 -0.411 0.000 1.029 143 S CA 0.988 58.978 58.200 -0.351 0.000 0.988 143 S CB -0.402 62.535 63.200 -0.437 0.000 0.838 143 S HN 0.388 nan 8.310 nan 0.000 0.462 144 Y N 2.807 122.612 120.300 -0.826 0.000 2.081 144 Y HA -0.260 4.281 4.550 -0.016 0.000 0.280 144 Y C 1.940 177.766 175.900 -0.123 0.000 1.163 144 Y CA 2.025 59.853 58.100 -0.453 0.000 1.135 144 Y CB -0.442 37.804 38.460 -0.357 0.000 0.970 144 Y HN 0.169 nan 8.280 nan 0.000 0.498 145 D N -0.228 120.170 120.400 -0.003 0.000 2.117 145 D HA -0.187 4.445 4.640 -0.014 0.000 0.197 145 D C 2.273 178.499 176.300 -0.123 0.000 0.987 145 D CA 1.474 55.452 54.000 -0.036 0.000 0.829 145 D CB -0.395 40.412 40.800 0.011 0.000 0.961 145 D HN 0.389 nan 8.370 nan 0.000 0.460 146 R N -0.602 119.802 120.500 -0.161 0.000 2.075 146 R HA -0.152 4.180 4.340 -0.014 0.000 0.232 146 R C 2.074 178.230 176.300 -0.240 0.000 1.126 146 R CA 1.124 57.085 56.100 -0.231 0.000 0.963 146 R CB -0.209 29.883 30.300 -0.347 0.000 0.858 146 R HN 0.192 nan 8.270 nan 0.000 0.435 147 Y N 0.283 120.578 120.300 -0.008 0.000 2.395 147 Y HA -0.056 4.486 4.550 -0.013 0.000 0.293 147 Y C 2.218 178.174 175.900 0.095 0.000 1.123 147 Y CA 1.328 59.517 58.100 0.147 0.000 1.227 147 Y CB -0.082 38.465 38.460 0.145 0.000 1.012 147 Y HN 0.052 nan 8.280 nan 0.000 0.552 148 K N 0.748 121.109 120.400 -0.066 0.000 2.097 148 K HA -0.110 4.202 4.320 -0.014 0.000 0.205 148 K C 2.195 178.748 176.600 -0.077 0.000 1.050 148 K CA 1.212 57.392 56.287 -0.178 0.000 0.938 148 K CB -0.400 31.817 32.500 -0.472 0.000 0.718 148 K HN 0.155 nan 8.250 nan 0.000 0.442 149 A N 0.601 123.381 122.820 -0.065 0.000 1.917 149 A HA -0.203 4.108 4.320 -0.014 0.000 0.219 149 A C 2.171 179.706 177.584 -0.081 0.000 1.182 149 A CA 2.102 54.101 52.037 -0.063 0.000 0.633 149 A CB -0.607 18.360 19.000 -0.054 0.000 0.819 149 A HN 0.512 nan 8.150 nan 0.000 0.448 150 M N 0.097 119.662 119.600 -0.059 0.000 2.236 150 M HA 0.116 4.588 4.480 -0.014 0.000 0.266 150 M C 1.954 178.005 176.300 -0.415 0.000 1.070 150 M CA 1.611 56.766 55.300 -0.241 0.000 1.137 150 M CB -1.105 31.253 32.600 -0.403 0.000 1.378 150 M HN 0.275 nan 8.290 nan 0.000 0.426 151 G N 0.139 108.756 108.800 -0.304 0.000 2.446 151 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.217 151 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.217 151 G C 1.416 176.195 174.900 -0.201 0.000 1.168 151 G CA 1.361 46.272 45.100 -0.315 0.000 0.771 151 G HN 0.647 nan 8.290 nan 0.000 0.551 152 N N 0.770 119.393 118.700 -0.128 0.000 2.084 152 N HA -0.038 4.694 4.740 -0.014 0.000 0.190 152 N C 2.632 178.068 175.510 -0.122 0.000 1.030 152 N CA 0.780 53.771 53.050 -0.098 0.000 0.849 152 N CB -0.175 38.268 38.487 -0.073 0.000 1.012 152 N HN 0.356 nan 8.380 nan 0.000 0.423 153 A N 1.661 124.388 122.820 -0.154 0.000 1.892 153 A HA -0.156 4.156 4.320 -0.014 0.000 0.218 153 A C 2.184 179.668 177.584 -0.166 0.000 1.188 153 A CA 1.227 53.166 52.037 -0.163 0.000 0.631 153 A CB -0.915 17.971 19.000 -0.189 0.000 0.822 153 A HN 0.174 nan 8.150 nan 0.000 0.447 154 L N -0.280 120.818 121.223 -0.210 0.000 1.989 154 L HA -0.249 4.083 4.340 -0.014 0.000 0.211 154 L C 2.671 179.474 176.870 -0.111 0.000 1.071 154 L CA 1.736 56.475 54.840 -0.168 0.000 0.749 154 L CB -0.789 41.113 42.059 -0.261 0.000 0.890 154 L HN 0.576 nan 8.230 nan 0.000 0.431 155 N N 1.386 120.020 118.700 -0.111 0.000 2.094 155 N HA -0.251 4.480 4.740 -0.014 0.000 0.191 155 N C 1.798 177.275 175.510 -0.054 0.000 1.023 155 N CA 2.025 55.035 53.050 -0.066 0.000 0.857 155 N CB 0.009 38.464 38.487 -0.054 0.000 1.013 155 N HN 0.482 nan 8.380 nan 0.000 0.426 156 K N 0.259 120.619 120.400 -0.067 0.000 2.365 156 K HA -0.036 4.276 4.320 -0.014 0.000 0.199 156 K C 1.754 178.321 176.600 -0.055 0.000 1.045 156 K CA 1.514 57.766 56.287 -0.058 0.000 0.962 156 K CB -0.383 32.078 32.500 -0.065 0.000 0.759 156 K HN 0.146 nan 8.250 nan 0.000 0.469 157 T N -2.630 111.888 114.554 -0.060 0.000 3.007 157 T HA 0.055 4.397 4.350 -0.014 0.000 0.270 157 T C 1.722 176.405 174.700 -0.028 0.000 1.107 157 T CA 0.895 62.965 62.100 -0.051 0.000 1.118 157 T CB -0.523 68.316 68.868 -0.050 0.000 0.889 157 T HN 0.534 nan 8.240 nan 0.000 0.506 158 G N 1.464 110.250 108.800 -0.022 0.000 2.212 158 G HA2 -0.333 3.618 3.960 -0.014 0.000 0.266 158 G HA3 -0.333 3.618 3.960 -0.014 0.000 0.266 158 G C 0.196 175.098 174.900 0.004 0.000 0.978 158 G CA 0.291 45.386 45.100 -0.009 0.000 0.632 158 G HN 0.879 nan 8.290 nan 0.000 0.537 159 R N 1.263 121.769 120.500 0.009 0.000 2.221 159 R HA 0.506 4.838 4.340 -0.014 0.000 0.327 159 R C -2.470 173.851 176.300 0.036 0.000 1.033 159 R CA -1.886 54.233 56.100 0.031 0.000 0.887 159 R CB 0.830 31.160 30.300 0.050 0.000 1.057 159 R HN 0.027 nan 8.270 nan 0.000 0.455 160 P HA 0.017 nan 4.420 nan 0.000 0.265 160 P C -0.978 176.372 177.300 0.083 0.000 1.222 160 P CA 0.684 63.817 63.100 0.055 0.000 0.767 160 P CB 0.588 32.325 31.700 0.061 0.000 0.801 161 M N 3.371 123.009 119.600 0.062 0.000 2.204 161 M HA 0.272 4.744 4.480 -0.014 0.000 0.293 161 M C -0.326 175.988 176.300 0.023 0.000 0.994 161 M CA -0.863 54.480 55.300 0.072 0.000 0.925 161 M CB 2.174 34.805 32.600 0.051 0.000 1.577 161 M HN 0.182 nan 8.290 nan 0.000 0.439 162 L N 4.023 125.245 121.223 -0.001 0.000 2.477 162 L HA 0.099 4.431 4.340 -0.014 0.000 0.272 162 L C -1.210 175.508 176.870 -0.254 0.000 1.157 162 L CA 0.108 54.857 54.840 -0.151 0.000 0.889 162 L CB 0.219 42.098 42.059 -0.300 0.000 1.158 162 L HN 0.580 nan 8.230 nan 0.000 0.473 163 Y N 5.126 125.262 120.300 -0.273 0.000 2.504 163 Y HA 0.267 4.808 4.550 -0.014 0.000 0.339 163 Y C -0.061 175.705 175.900 -0.223 0.000 0.974 163 Y CA -0.991 56.979 58.100 -0.217 0.000 1.232 163 Y CB 1.064 39.468 38.460 -0.093 0.000 1.108 163 Y HN 0.554 nan 8.280 nan 0.000 0.509 164 S N 7.482 123.043 115.700 -0.232 0.000 2.423 164 S HA 0.462 4.924 4.470 -0.014 0.000 0.317 164 S C -0.812 173.670 174.600 -0.196 0.000 1.065 164 S CA -0.655 57.387 58.200 -0.263 0.000 1.111 164 S CB -0.212 62.819 63.200 -0.282 0.000 0.968 164 S HN 0.564 nan 8.310 nan 0.000 0.474 165 L N 4.474 125.517 121.223 -0.301 0.000 2.416 165 L HA 0.359 4.691 4.340 -0.014 0.000 0.272 165 L C 0.287 177.053 176.870 -0.173 0.000 1.161 165 L CA 0.207 54.847 54.840 -0.332 0.000 0.845 165 L CB 1.078 42.848 42.059 -0.482 0.000 1.119 165 L HN 0.881 nan 8.230 nan 0.000 0.464 166 C N 4.905 124.094 119.300 -0.185 0.000 3.414 166 C HA 0.378 4.830 4.460 -0.014 0.000 0.208 166 C C 0.817 175.517 174.990 -0.483 0.000 1.422 166 C CA -0.597 58.340 59.018 -0.135 0.000 1.437 166 C CB -1.390 26.386 27.740 0.059 0.000 1.850 166 C HN 0.902 nan 8.230 nan 0.000 0.481 167 N N 0.479 118.850 118.700 -0.549 0.000 2.204 167 N HA 0.052 4.784 4.740 -0.014 0.000 0.219 167 N C 0.527 175.778 175.510 -0.432 0.000 1.151 167 N CA -0.130 52.454 53.050 -0.776 0.000 0.867 167 N CB -0.042 38.174 38.487 -0.452 0.000 1.043 167 N HN 0.756 nan 8.380 nan 0.000 0.516 168 W N -0.025 121.306 121.300 0.052 0.000 3.456 168 W HA -0.177 4.475 4.660 -0.012 0.000 0.314 168 W C 1.038 177.633 176.519 0.127 0.000 1.192 168 W CA 0.444 57.844 57.345 0.090 0.000 0.654 168 W CB -2.408 27.097 29.460 0.075 0.000 2.251 168 W HN 0.509 nan 8.180 nan 0.000 1.360 169 G N -0.346 108.603 108.800 0.248 0.000 2.176 169 G HA2 -0.345 3.607 3.960 -0.014 0.000 0.253 169 G HA3 -0.345 3.607 3.960 -0.014 0.000 0.253 169 G C 0.190 175.121 174.900 0.051 0.000 0.979 169 G CA 0.481 45.712 45.100 0.220 0.000 0.641 169 G HN 0.485 nan 8.290 nan 0.000 0.530 170 E N 0.979 121.233 120.200 0.089 0.000 2.415 170 E HA 0.323 4.665 4.350 -0.014 0.000 0.263 170 E C 0.668 177.302 176.600 0.057 0.000 0.995 170 E CA 0.315 56.772 56.400 0.094 0.000 0.915 170 E CB 0.078 29.849 29.700 0.119 0.000 0.951 170 E HN 0.269 nan 8.360 nan 0.000 0.449 171 D N 2.878 123.303 120.400 0.042 0.000 3.077 171 D HA -0.192 4.439 4.640 -0.014 0.000 0.217 171 D C 0.332 176.625 176.300 -0.013 0.000 1.162 171 D CA 1.322 55.349 54.000 0.044 0.000 0.943 171 D CB -1.588 39.223 40.800 0.018 0.000 1.122 171 D HN 0.904 nan 8.370 nan 0.000 0.413 172 G N 0.258 108.798 108.800 -0.434 0.000 2.473 172 G HA2 -0.194 3.757 3.960 -0.014 0.000 0.289 172 G HA3 -0.194 3.757 3.960 -0.014 0.000 0.289 172 G C -0.853 173.114 174.900 -1.555 0.000 1.084 172 G CA -0.035 44.257 45.100 -1.347 0.000 1.215 172 G HN 0.324 nan 8.290 nan 0.000 0.527 173 P HA -0.121 nan 4.420 nan 0.000 0.220 173 P C 1.824 177.963 177.300 -1.935 0.000 1.148 173 P CA 1.720 63.526 63.100 -2.157 0.000 0.803 173 P CB -0.197 30.665 31.700 -1.397 0.000 0.782 174 W N 0.856 121.514 121.300 -1.070 0.000 2.387 174 W HA -0.048 4.605 4.660 -0.012 0.000 0.272 174 W C 1.455 177.627 176.519 -0.579 0.000 1.224 174 W CA 0.698 57.582 57.345 -0.768 0.000 1.210 174 W CB -2.080 27.297 29.460 -0.137 0.000 1.125 174 W HN -0.113 nan 8.180 nan 0.000 0.572 175 N N 0.758 119.088 118.700 -0.618 0.000 2.333 175 N HA -0.032 4.700 4.740 -0.014 0.000 0.183 175 N C 1.601 176.906 175.510 -0.342 0.000 1.030 175 N CA 1.626 54.483 53.050 -0.322 0.000 0.867 175 N CB -1.206 37.174 38.487 -0.178 0.000 1.027 175 N HN 0.395 nan 8.380 nan 0.000 0.435 176 F N 0.435 120.143 119.950 -0.404 0.000 2.416 176 F HA 0.496 5.016 4.527 -0.011 0.000 0.296 176 F C 1.729 177.443 175.800 -0.144 0.000 1.099 176 F CA 0.159 58.028 58.000 -0.218 0.000 1.427 176 F CB -0.462 38.468 39.000 -0.116 0.000 1.079 176 F HN -0.061 nan 8.300 nan 0.000 0.536 177 A N 0.286 122.638 122.820 -0.780 0.000 2.348 177 A HA 0.192 4.504 4.320 -0.014 0.000 0.224 177 A C 2.058 179.316 177.584 -0.543 0.000 1.227 177 A CA 0.537 52.206 52.037 -0.613 0.000 0.885 177 A CB -1.035 17.362 19.000 -1.004 0.000 0.933 177 A HN 0.411 nan 8.150 nan 0.000 0.506 178 S N -0.015 115.317 115.700 -0.615 0.000 2.423 178 S HA -0.140 4.322 4.470 -0.014 0.000 0.231 178 S C 1.703 176.280 174.600 -0.038 0.000 1.014 178 S CA 1.742 59.717 58.200 -0.376 0.000 0.965 178 S CB -0.868 62.164 63.200 -0.281 0.000 0.785 178 S HN 0.726 nan 8.310 nan 0.000 0.495 179 T N -0.409 114.132 114.554 -0.022 0.000 3.040 179 T HA 0.347 4.689 4.350 -0.014 0.000 0.250 179 T C 1.411 176.152 174.700 0.068 0.000 1.058 179 T CA 0.137 62.256 62.100 0.031 0.000 0.988 179 T CB -0.579 68.311 68.868 0.036 0.000 0.993 179 T HN 0.687 nan 8.240 nan 0.000 0.519 180 I N -0.434 120.184 120.570 0.080 0.000 4.082 180 I HA 0.481 4.643 4.170 -0.014 0.000 0.337 180 I C 0.244 176.474 176.117 0.189 0.000 1.352 180 I CA -0.730 60.639 61.300 0.116 0.000 1.097 180 I CB 0.470 38.519 38.000 0.082 0.000 1.048 180 I HN 0.244 nan 8.210 nan 0.000 0.393 181 S N -0.643 115.134 115.700 0.129 0.000 2.638 181 S HA 0.454 4.916 4.470 -0.014 0.000 0.274 181 S C -0.343 174.329 174.600 0.120 0.000 1.157 181 S CA -0.708 57.546 58.200 0.089 0.000 0.826 181 S CB 1.607 64.657 63.200 -0.249 0.000 1.139 181 S HN 0.206 nan 8.310 nan 0.000 0.474 182 N N 0.482 119.189 118.700 0.012 0.000 2.405 182 N HA 0.233 4.965 4.740 -0.014 0.000 0.175 182 N C -0.048 175.322 175.510 -0.234 0.000 1.051 182 N CA 0.677 53.684 53.050 -0.072 0.000 0.899 182 N CB 0.360 38.814 38.487 -0.055 0.000 1.000 182 N HN 0.832 nan 8.380 nan 0.000 0.451 183 S N -0.625 114.909 115.700 -0.277 0.000 2.567 183 S HA 0.599 5.060 4.470 -0.014 0.000 0.270 183 S C -2.237 172.169 174.600 -0.323 0.000 1.152 183 S CA -1.205 56.655 58.200 -0.566 0.000 0.835 183 S CB 0.531 63.563 63.200 -0.279 0.000 1.115 183 S HN 0.341 nan 8.310 nan 0.000 0.459 184 W N 0.454 121.684 121.300 -0.116 0.000 2.968 184 W HA 0.694 5.346 4.660 -0.012 0.000 0.337 184 W C -0.471 176.014 176.519 -0.057 0.000 1.060 184 W CA -1.086 56.151 57.345 -0.180 0.000 1.240 184 W CB 0.852 30.135 29.460 -0.295 0.000 1.370 184 W HN 0.579 nan 8.180 nan 0.000 0.459 185 R N 3.599 124.157 120.500 0.097 0.000 2.537 185 R HA 0.033 4.365 4.340 -0.014 0.000 0.281 185 R C 0.991 177.452 176.300 0.268 0.000 0.988 185 R CA 0.209 56.402 56.100 0.156 0.000 1.077 185 R CB 0.571 30.985 30.300 0.190 0.000 0.932 185 R HN 1.004 nan 8.270 nan 0.000 0.409 186 I N -1.899 118.843 120.570 0.287 0.000 4.057 186 I HA 0.208 4.370 4.170 -0.014 0.000 0.334 186 I C 0.528 176.870 176.117 0.376 0.000 1.308 186 I CA -0.069 61.494 61.300 0.438 0.000 1.125 186 I CB 0.542 38.746 38.000 0.341 0.000 1.034 186 I HN 0.284 nan 8.210 nan 0.000 0.401 187 S N 0.035 115.910 115.700 0.293 0.000 2.638 187 S HA 0.713 5.175 4.470 -0.014 0.000 0.274 187 S C 0.111 174.865 174.600 0.256 0.000 1.157 187 S CA -0.178 58.171 58.200 0.248 0.000 0.826 187 S CB 1.075 64.372 63.200 0.161 0.000 1.139 187 S HN 0.383 nan 8.310 nan 0.000 0.474 188 G N 1.072 109.966 108.800 0.156 0.000 2.690 188 G HA2 0.290 4.242 3.960 -0.014 0.000 0.239 188 G HA3 0.290 4.242 3.960 -0.014 0.000 0.239 188 G C -0.784 174.173 174.900 0.094 0.000 1.233 188 G CA -0.215 44.904 45.100 0.030 0.000 0.847 188 G HN 0.727 nan 8.290 nan 0.000 0.588 189 D N -0.725 119.717 120.400 0.071 0.000 2.443 189 D HA 0.133 4.765 4.640 -0.014 0.000 0.239 189 D C 0.776 177.194 176.300 0.196 0.000 1.136 189 D CA -0.257 53.842 54.000 0.165 0.000 0.879 189 D CB 1.547 42.455 40.800 0.181 0.000 1.195 189 D HN 0.131 nan 8.370 nan 0.000 0.443 190 V N 2.718 122.787 119.914 0.259 0.000 2.963 190 V HA 0.174 4.286 4.120 -0.014 0.000 0.306 190 V C -0.705 175.577 176.094 0.314 0.000 1.077 190 V CA 0.215 62.689 62.300 0.290 0.000 1.124 190 V CB 0.281 32.301 31.823 0.329 0.000 0.987 190 V HN 0.518 nan 8.190 nan 0.000 0.487 191 Y N 1.855 122.169 120.300 0.024 0.000 2.662 191 Y HA 0.586 5.128 4.550 -0.014 0.000 0.335 191 Y C -0.200 175.690 175.900 -0.016 0.000 1.066 191 Y CA -2.486 55.620 58.100 0.010 0.000 1.116 191 Y CB 0.527 38.964 38.460 -0.038 0.000 1.308 191 Y HN 0.504 nan 8.280 nan 0.000 0.502 192 D N 1.884 122.229 120.400 -0.092 0.000 2.671 192 D HA 0.129 4.761 4.640 -0.014 0.000 0.228 192 D C -1.014 175.059 176.300 -0.378 0.000 1.102 192 D CA 0.584 54.498 54.000 -0.144 0.000 1.044 192 D CB -0.973 39.834 40.800 0.013 0.000 1.113 192 D HN 0.586 nan 8.370 nan 0.000 0.480 193 N N 1.753 120.094 118.700 -0.599 0.000 2.452 193 N HA -0.005 4.726 4.740 -0.014 0.000 0.277 193 N C -0.318 174.954 175.510 -0.397 0.000 1.078 193 N CA -0.520 52.160 53.050 -0.618 0.000 0.947 193 N CB 0.592 38.370 38.487 -1.183 0.000 1.655 193 N HN 0.018 nan 8.380 nan 0.000 0.490 194 F N 3.864 123.603 119.950 -0.351 0.000 2.163 194 F HA 0.055 4.574 4.527 -0.013 0.000 0.297 194 F C 1.456 177.121 175.800 -0.225 0.000 1.094 194 F CA 1.920 59.748 58.000 -0.287 0.000 1.290 194 F CB 0.388 39.223 39.000 -0.276 0.000 1.017 194 F HN 0.716 nan 8.300 nan 0.000 0.483 195 N N -1.324 117.258 118.700 -0.197 0.000 1.997 195 N HA 0.039 4.771 4.740 -0.014 0.000 0.225 195 N C -0.076 175.398 175.510 -0.060 0.000 1.383 195 N CA -0.361 52.562 53.050 -0.210 0.000 0.770 195 N CB -0.518 37.847 38.487 -0.202 0.000 1.178 195 N HN 0.117 nan 8.380 nan 0.000 0.515 196 R N 2.435 122.926 120.500 -0.014 0.000 2.421 196 R HA 0.231 4.563 4.340 -0.014 0.000 0.305 196 R C -2.170 174.194 176.300 0.107 0.000 1.039 196 R CA -0.898 55.239 56.100 0.061 0.000 1.003 196 R CB 0.438 30.795 30.300 0.095 0.000 0.959 196 R HN 0.110 nan 8.270 nan 0.000 0.427 197 P HA 0.111 nan 4.420 nan 0.000 0.274 197 P C -1.256 176.042 177.300 -0.003 0.000 1.237 197 P CA -0.080 63.034 63.100 0.024 0.000 0.793 197 P CB 1.015 32.719 31.700 0.006 0.000 0.977 198 D N 0.862 121.224 120.400 -0.063 0.000 2.859 198 D HA 0.166 4.797 4.640 -0.014 0.000 0.223 198 D C -1.931 174.296 176.300 -0.123 0.000 1.218 198 D CA -1.902 52.017 54.000 -0.135 0.000 0.850 198 D CB 2.683 43.293 40.800 -0.316 0.000 1.656 198 D HN 0.083 nan 8.370 nan 0.000 0.484 199 P HA -0.000 nan 4.420 nan 0.000 0.226 199 P C 0.893 178.149 177.300 -0.073 0.000 1.153 199 P CA 0.373 63.431 63.100 -0.069 0.000 0.777 199 P CB 0.280 31.950 31.700 -0.049 0.000 0.794 200 A N -0.839 121.908 122.820 -0.122 0.000 2.167 200 A HA -0.013 4.299 4.320 -0.014 0.000 0.214 200 A C 1.488 179.022 177.584 -0.083 0.000 1.151 200 A CA 0.601 52.588 52.037 -0.083 0.000 0.735 200 A CB -1.019 17.907 19.000 -0.123 0.000 0.802 200 A HN 0.366 nan 8.150 nan 0.000 0.467 201 c N 1.349 119.876 118.600 -0.123 0.000 3.075 201 c HA 0.470 5.032 4.570 -0.014 0.000 0.262 201 c C -1.101 172.960 174.090 -0.047 0.000 1.371 201 c CA -1.350 54.930 56.329 -0.081 0.000 1.594 201 c CB 0.096 42.542 42.510 -0.106 0.000 1.849 201 c HN 0.436 nan 8.230 nan 0.000 0.475 202 P HA 0.030 nan 4.420 nan 0.000 0.221 202 P C 0.492 177.785 177.300 -0.013 0.000 1.150 202 P CA 0.615 63.702 63.100 -0.022 0.000 0.800 202 P CB -0.068 31.622 31.700 -0.016 0.000 0.787 203 c N 1.255 119.852 118.600 -0.005 0.000 2.593 203 c HA 0.243 4.805 4.570 -0.014 0.000 0.409 203 c C 2.106 176.195 174.090 -0.001 0.000 1.304 203 c CA 0.454 56.781 56.329 -0.003 0.000 2.007 203 c CB 0.160 42.676 42.510 0.011 0.000 2.614 203 c HN 0.373 nan 8.230 nan 0.000 0.585 204 T N -1.829 112.719 114.554 -0.011 0.000 3.054 204 T HA 0.168 4.510 4.350 -0.014 0.000 0.255 204 T C 0.451 175.149 174.700 -0.003 0.000 1.035 204 T CA 0.335 62.434 62.100 -0.002 0.000 0.941 204 T CB -0.095 68.772 68.868 -0.002 0.000 1.026 204 T HN 0.809 nan 8.240 nan 0.000 0.533 205 T N -0.915 113.616 114.554 -0.037 0.000 2.907 205 T HA 0.462 4.804 4.350 -0.014 0.000 0.290 205 T C 0.940 175.583 174.700 -0.096 0.000 1.066 205 T CA -0.636 61.421 62.100 -0.071 0.000 1.012 205 T CB 1.136 69.890 68.868 -0.189 0.000 1.184 205 T HN 0.197 nan 8.240 nan 0.000 0.522 206 Y N -0.244 120.067 120.300 0.019 0.000 2.298 206 Y HA 0.085 4.626 4.550 -0.014 0.000 0.287 206 Y C 0.692 176.727 175.900 0.225 0.000 1.164 206 Y CA 0.780 58.908 58.100 0.047 0.000 1.229 206 Y CB -0.619 37.732 38.460 -0.182 0.000 0.977 206 Y HN 0.534 nan 8.280 nan 0.000 0.538 207 D N 1.388 121.373 120.400 -0.692 0.000 2.411 207 D HA 0.235 4.866 4.640 -0.014 0.000 0.225 207 D C -1.371 174.870 176.300 -0.100 0.000 1.156 207 D CA -0.321 53.480 54.000 -0.331 0.000 0.874 207 D CB 0.613 41.084 40.800 -0.550 0.000 1.034 207 D HN 0.374 nan 8.370 nan 0.000 0.502 208 c N 4.388 123.015 118.600 0.045 0.000 2.701 208 c HA 0.434 4.996 4.570 -0.014 0.000 0.336 208 c C 0.945 175.088 174.090 0.088 0.000 1.123 208 c CA -0.646 55.718 56.329 0.059 0.000 1.326 208 c CB 0.621 43.187 42.510 0.094 0.000 1.833 208 c HN 0.508 nan 8.230 nan 0.000 0.473 209 V N 3.148 123.100 119.914 0.064 0.000 3.578 209 V HA 0.420 4.532 4.120 -0.014 0.000 0.290 209 V C -0.083 176.059 176.094 0.080 0.000 1.376 209 V CA 0.456 62.800 62.300 0.073 0.000 1.083 209 V CB 0.343 32.194 31.823 0.048 0.000 0.911 209 V HN 0.617 nan 8.190 nan 0.000 0.433 210 L N 1.180 122.444 121.223 0.068 0.000 2.514 210 L HA 0.872 5.204 4.340 -0.014 0.000 0.257 210 L C 1.051 177.939 176.870 0.029 0.000 1.101 210 L CA 0.445 55.312 54.840 0.044 0.000 0.911 210 L CB 0.959 43.027 42.059 0.014 0.000 1.162 210 L HN 0.053 nan 8.230 nan 0.000 0.477 211 A N 2.926 125.780 122.820 0.056 0.000 1.898 211 A HA 0.431 4.743 4.320 -0.014 0.000 0.216 211 A C 1.568 179.099 177.584 -0.088 0.000 1.181 211 A CA 1.290 53.352 52.037 0.040 0.000 0.620 211 A CB -1.070 18.040 19.000 0.184 0.000 0.819 211 A HN 1.518 nan 8.150 nan 0.000 0.442 212 G N -1.190 107.470 108.800 -0.233 0.000 2.564 212 G HA2 -0.009 3.942 3.960 -0.014 0.000 0.273 212 G HA3 -0.009 3.942 3.960 -0.014 0.000 0.273 212 G C 0.029 174.884 174.900 -0.074 0.000 1.242 212 G CA 0.710 45.716 45.100 -0.157 0.000 0.951 212 G HN 1.963 nan 8.290 nan 0.000 0.564 213 F N -2.757 117.034 119.950 -0.265 0.000 3.090 213 F HA 0.818 5.337 4.527 -0.013 0.000 0.324 213 F C 0.535 176.187 175.800 -0.247 0.000 1.189 213 F CA -0.899 56.967 58.000 -0.224 0.000 0.907 213 F CB 0.242 39.112 39.000 -0.217 0.000 1.445 213 F HN 1.010 nan 8.300 nan 0.000 0.500 214 R N -0.698 119.414 120.500 -0.647 0.000 3.422 214 R HA -0.144 4.187 4.340 -0.014 0.000 0.267 214 R C -1.211 174.697 176.300 -0.652 0.000 1.074 214 R CA 0.723 56.138 56.100 -1.142 0.000 0.718 214 R CB -2.519 26.884 30.300 -1.496 0.000 1.157 214 R HN 0.641 nan 8.270 nan 0.000 0.440 215 c N 1.540 120.067 118.600 -0.121 0.000 2.394 215 c HA 0.341 4.902 4.570 -0.014 0.000 0.362 215 c C 1.528 175.790 174.090 0.287 0.000 1.268 215 c CA -0.412 55.962 56.329 0.075 0.000 1.828 215 c CB 0.629 43.190 42.510 0.084 0.000 2.442 215 c HN 0.591 nan 8.230 nan 0.000 0.549 216 S N 2.976 118.837 115.700 0.268 0.000 2.589 216 S HA 0.167 4.629 4.470 -0.014 0.000 0.265 216 S C 1.146 175.747 174.600 0.002 0.000 1.342 216 S CA -0.482 57.782 58.200 0.106 0.000 1.005 216 S CB 0.519 63.712 63.200 -0.012 0.000 0.909 216 S HN 0.530 nan 8.310 nan 0.000 0.555 217 V N 1.494 121.311 119.914 -0.162 0.000 2.252 217 V HA -0.229 3.883 4.120 -0.014 0.000 0.249 217 V C 2.623 178.668 176.094 -0.082 0.000 1.056 217 V CA 2.232 64.465 62.300 -0.111 0.000 1.022 217 V CB -0.901 30.703 31.823 -0.364 0.000 0.641 217 V HN 0.814 nan 8.190 nan 0.000 0.445 218 M N -0.061 119.314 119.600 -0.376 0.000 2.159 218 M HA -0.137 4.335 4.480 -0.014 0.000 0.263 218 M C 2.177 178.432 176.300 -0.075 0.000 1.063 218 M CA 1.500 56.637 55.300 -0.271 0.000 1.110 218 M CB -1.837 30.518 32.600 -0.407 0.000 1.374 218 M HN 0.552 nan 8.290 nan 0.000 0.411 219 N N 1.202 119.873 118.700 -0.049 0.000 2.069 219 N HA -0.157 4.575 4.740 -0.014 0.000 0.191 219 N C 1.718 177.252 175.510 0.041 0.000 1.031 219 N CA 1.524 54.579 53.050 0.009 0.000 0.852 219 N CB -0.119 38.383 38.487 0.026 0.000 1.018 219 N HN 0.351 nan 8.380 nan 0.000 0.423 220 I N 0.926 121.544 120.570 0.079 0.000 2.252 220 I HA -0.227 3.934 4.170 -0.014 0.000 0.245 220 I C 2.293 178.412 176.117 0.004 0.000 1.102 220 I CA 0.690 62.031 61.300 0.068 0.000 1.385 220 I CB -0.173 37.916 38.000 0.148 0.000 1.064 220 I HN 0.125 nan 8.210 nan 0.000 0.414 221 I N 0.927 121.529 120.570 0.054 0.000 2.208 221 I HA -0.328 3.834 4.170 -0.014 0.000 0.245 221 I C 2.072 178.230 176.117 0.068 0.000 1.097 221 I CA 1.351 62.686 61.300 0.059 0.000 1.363 221 I CB -0.554 37.535 38.000 0.147 0.000 1.051 221 I HN 0.326 nan 8.210 nan 0.000 0.413 222 N N 0.960 119.695 118.700 0.060 0.000 2.309 222 N HA -0.135 4.596 4.740 -0.014 0.000 0.182 222 N C 1.693 177.230 175.510 0.045 0.000 1.018 222 N CA 1.092 54.176 53.050 0.057 0.000 0.876 222 N CB -0.116 38.398 38.487 0.045 0.000 0.972 222 N HN 0.451 nan 8.380 nan 0.000 0.434 223 K N 0.724 121.143 120.400 0.032 0.000 2.076 223 K HA 0.142 4.454 4.320 -0.014 0.000 0.204 223 K C 2.095 178.673 176.600 -0.037 0.000 1.051 223 K CA 0.915 57.219 56.287 0.030 0.000 0.949 223 K CB -0.049 32.479 32.500 0.046 0.000 0.726 223 K HN 0.047 nan 8.250 nan 0.000 0.443 224 A N 1.487 124.269 122.820 -0.062 0.000 1.972 224 A HA -0.137 4.175 4.320 -0.014 0.000 0.219 224 A C 2.357 179.886 177.584 -0.091 0.000 1.169 224 A CA 1.786 53.755 52.037 -0.114 0.000 0.635 224 A CB -0.913 17.988 19.000 -0.165 0.000 0.810 224 A HN 0.213 nan 8.150 nan 0.000 0.446 225 V N -2.675 117.227 119.914 -0.020 0.000 2.626 225 V HA -0.023 4.089 4.120 -0.014 0.000 0.252 225 V C 2.367 178.410 176.094 -0.084 0.000 1.067 225 V CA 1.763 64.064 62.300 0.002 0.000 1.081 225 V CB -1.332 30.517 31.823 0.044 0.000 0.686 225 V HN 0.487 nan 8.190 nan 0.000 0.468 226 A N 1.005 123.742 122.820 -0.139 0.000 2.014 226 A HA 0.065 4.377 4.320 -0.014 0.000 0.218 226 A C 2.223 179.559 177.584 -0.414 0.000 1.163 226 A CA 1.942 53.820 52.037 -0.265 0.000 0.652 226 A CB -0.467 18.356 19.000 -0.296 0.000 0.808 226 A HN 1.257 nan 8.150 nan 0.000 0.449 227 V N -4.453 115.203 119.914 -0.431 0.000 3.643 227 V HA 0.130 4.242 4.120 -0.014 0.000 0.280 227 V C 1.700 177.659 176.094 -0.225 0.000 1.351 227 V CA 1.085 63.063 62.300 -0.537 0.000 1.073 227 V CB -0.247 30.993 31.823 -0.972 0.000 0.863 227 V HN 0.220 nan 8.190 nan 0.000 0.436 228 S N 2.205 117.821 115.700 -0.140 0.000 2.392 228 S HA -0.327 4.135 4.470 -0.014 0.000 0.232 228 S C 1.966 176.550 174.600 -0.025 0.000 1.041 228 S CA 2.493 60.667 58.200 -0.043 0.000 1.026 228 S CB -0.451 62.739 63.200 -0.017 0.000 0.845 228 S HN 0.963 nan 8.310 nan 0.000 0.465 229 Q N 0.449 120.204 119.800 -0.075 0.000 2.308 229 Q HA -0.112 4.219 4.340 -0.014 0.000 0.209 229 Q C 1.319 177.304 176.000 -0.024 0.000 0.985 229 Q CA 1.019 56.782 55.803 -0.066 0.000 0.881 229 Q CB -0.214 28.458 28.738 -0.110 0.000 0.917 229 Q HN 0.260 nan 8.270 nan 0.000 0.443 230 K N 0.411 120.817 120.400 0.009 0.000 2.379 230 K HA 0.274 4.586 4.320 -0.014 0.000 0.194 230 K C 0.547 177.223 176.600 0.127 0.000 1.031 230 K CA 0.580 56.915 56.287 0.080 0.000 1.037 230 K CB 0.386 32.986 32.500 0.165 0.000 0.824 230 K HN 0.292 nan 8.250 nan 0.000 0.516 231 A N 2.420 125.306 122.820 0.110 0.000 2.425 231 A HA 0.364 4.676 4.320 -0.014 0.000 0.249 231 A C 0.097 177.636 177.584 -0.076 0.000 1.084 231 A CA 0.041 52.116 52.037 0.064 0.000 0.781 231 A CB 0.410 19.507 19.000 0.162 0.000 1.019 231 A HN 0.057 nan 8.150 nan 0.000 0.490 232 R N 0.864 121.133 120.500 -0.385 0.000 2.764 232 R HA 0.365 4.697 4.340 -0.014 0.000 0.270 232 R C -0.396 175.240 176.300 -1.107 0.000 1.014 232 R CA -0.758 55.070 56.100 -0.454 0.000 0.904 232 R CB 1.322 31.466 30.300 -0.260 0.000 1.236 232 R HN 0.781 nan 8.270 nan 0.000 0.466 233 S N -0.065 115.162 115.700 -0.788 0.000 2.593 233 S HA 0.215 4.676 4.470 -0.014 0.000 0.300 233 S C 1.219 175.350 174.600 -0.782 0.000 1.267 233 S CA 1.837 59.474 58.200 -0.938 0.000 1.065 233 S CB -0.131 62.510 63.200 -0.932 0.000 0.807 233 S HN 0.830 nan 8.310 nan 0.000 0.499 234 G N 3.064 111.428 108.800 -0.728 0.000 2.179 234 G HA2 -0.117 3.835 3.960 -0.014 0.000 0.260 234 G HA3 -0.117 3.835 3.960 -0.014 0.000 0.260 234 G C 0.402 174.970 174.900 -0.554 0.000 0.977 234 G CA 0.069 44.906 45.100 -0.438 0.000 0.641 234 G HN 1.630 nan 8.290 nan 0.000 0.533 235 G N -0.764 107.398 108.800 -1.065 0.000 2.562 235 G HA2 0.487 4.438 3.960 -0.014 0.000 0.298 235 G HA3 0.487 4.438 3.960 -0.014 0.000 0.298 235 G C -0.582 173.666 174.900 -1.087 0.000 1.499 235 G CA -0.530 44.151 45.100 -0.699 0.000 1.036 235 G HN 0.395 nan 8.290 nan 0.000 0.543 236 W N 1.297 122.042 121.300 -0.925 0.000 2.627 236 W HA 0.470 5.122 4.660 -0.013 0.000 0.339 236 W C 0.152 175.940 176.519 -1.218 0.000 1.058 236 W CA -1.162 55.719 57.345 -0.773 0.000 1.223 236 W CB 1.453 30.627 29.460 -0.478 0.000 1.389 236 W HN 0.202 nan 8.180 nan 0.000 0.541 237 N N 2.290 120.750 118.700 -0.400 0.000 2.513 237 N HA 0.004 4.736 4.740 -0.014 0.000 0.268 237 N C -1.016 174.336 175.510 -0.263 0.000 1.180 237 N CA 0.252 53.105 53.050 -0.328 0.000 0.948 237 N CB 0.850 39.315 38.487 -0.036 0.000 1.083 237 N HN 0.371 nan 8.380 nan 0.000 0.455 238 D N 2.189 122.458 120.400 -0.219 0.000 2.381 238 D HA 0.210 4.842 4.640 -0.014 0.000 0.235 238 D C 0.068 176.301 176.300 -0.111 0.000 1.068 238 D CA -0.535 53.379 54.000 -0.143 0.000 0.832 238 D CB 0.943 41.691 40.800 -0.087 0.000 1.101 238 D HN 0.154 nan 8.370 nan 0.000 0.515 239 L N 2.824 123.892 121.223 -0.258 0.000 2.629 239 L HA 0.265 4.597 4.340 -0.014 0.000 0.230 239 L C 0.381 177.292 176.870 0.067 0.000 1.151 239 L CA 0.206 54.806 54.840 -0.401 0.000 0.924 239 L CB -1.192 40.040 42.059 -1.377 0.000 1.137 239 L HN 0.566 nan 8.230 nan 0.000 0.457 240 D N -1.621 118.903 120.400 0.207 0.000 10.332 240 D HA -0.192 4.440 4.640 -0.014 0.000 0.355 240 D C 0.097 176.694 176.300 0.495 0.000 3.041 240 D CA 0.424 54.629 54.000 0.343 0.000 2.465 240 D CB -0.122 40.888 40.800 0.350 0.000 1.204 240 D HN -0.035 nan 8.370 nan 0.000 1.002 241 M N 0.405 120.223 119.600 0.363 0.000 2.226 241 M HA 0.250 4.722 4.480 -0.014 0.000 0.324 241 M C 0.298 176.768 176.300 0.284 0.000 1.112 241 M CA -0.206 55.265 55.300 0.285 0.000 1.176 241 M CB 0.273 32.984 32.600 0.185 0.000 1.430 241 M HN 0.239 nan 8.290 nan 0.000 0.462 242 L N 2.021 123.338 121.223 0.156 0.000 2.331 242 L HA 0.082 4.413 4.340 -0.014 0.000 0.278 242 L C 1.209 178.168 176.870 0.148 0.000 1.106 242 L CA -0.153 54.721 54.840 0.058 0.000 0.824 242 L CB 0.436 42.472 42.059 -0.038 0.000 1.142 242 L HN 0.685 nan 8.230 nan 0.000 0.443 243 E N 1.947 122.316 120.200 0.281 0.000 2.479 243 E HA 0.041 4.382 4.350 -0.014 0.000 0.193 243 E C 0.171 176.650 176.600 -0.202 0.000 1.049 243 E CA 0.014 56.475 56.400 0.102 0.000 0.870 243 E CB 0.347 30.132 29.700 0.142 0.000 0.944 243 E HN 0.376 nan 8.360 nan 0.000 0.492 244 V N 1.399 121.080 119.914 -0.388 0.000 2.583 244 V HA 0.031 4.143 4.120 -0.014 0.000 0.302 244 V C 1.559 177.232 176.094 -0.701 0.000 1.033 244 V CA 1.490 63.201 62.300 -0.981 0.000 1.194 244 V CB -0.099 31.449 31.823 -0.459 0.000 0.879 244 V HN 0.542 nan 8.190 nan 0.000 0.482 245 G N 4.260 112.543 108.800 -0.862 0.000 2.213 245 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.226 245 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.226 245 G C 0.729 175.559 174.900 -0.117 0.000 0.992 245 G CA 0.250 45.171 45.100 -0.299 0.000 0.632 245 G HN 0.607 nan 8.290 nan 0.000 0.511 246 N N 0.974 119.620 118.700 -0.090 0.000 2.396 246 N HA 0.232 4.964 4.740 -0.014 0.000 0.180 246 N C 2.073 177.641 175.510 0.096 0.000 1.028 246 N CA 2.166 55.232 53.050 0.027 0.000 0.893 246 N CB -0.155 38.355 38.487 0.038 0.000 0.967 246 N HN 1.622 nan 8.380 nan 0.000 0.440 247 G N -1.050 107.879 108.800 0.215 0.000 2.218 247 G HA2 -0.198 3.754 3.960 -0.014 0.000 0.216 247 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.216 247 G C 0.981 175.925 174.900 0.073 0.000 0.994 247 G CA 0.250 45.435 45.100 0.142 0.000 0.637 247 G HN 0.510 nan 8.290 nan 0.000 0.505 248 G N -0.099 108.741 108.800 0.066 0.000 2.813 248 G HA2 0.462 4.414 3.960 -0.014 0.000 0.209 248 G HA3 0.462 4.414 3.960 -0.014 0.000 0.209 248 G C 0.635 175.440 174.900 -0.159 0.000 1.150 248 G CA 0.744 45.818 45.100 -0.043 0.000 0.785 248 G HN 0.469 nan 8.290 nan 0.000 0.535 249 M N 0.503 119.917 119.600 -0.310 0.000 2.662 249 M HA 0.315 4.787 4.480 -0.014 0.000 0.310 249 M C -0.530 175.406 176.300 -0.606 0.000 1.204 249 M CA -1.071 53.861 55.300 -0.612 0.000 0.891 249 M CB 2.202 34.137 32.600 -1.109 0.000 1.732 249 M HN 0.098 nan 8.290 nan 0.000 0.467 250 N N 0.487 118.918 118.700 -0.449 0.000 2.364 250 N HA 0.104 4.836 4.740 -0.014 0.000 0.264 250 N C 0.233 175.570 175.510 -0.289 0.000 1.263 250 N CA -0.356 52.520 53.050 -0.289 0.000 0.959 250 N CB 0.413 38.773 38.487 -0.212 0.000 1.204 250 N HN 0.634 nan 8.380 nan 0.000 0.550 251 Q N -0.805 118.916 119.800 -0.132 0.000 2.084 251 Q HA -0.116 4.215 4.340 -0.014 0.000 0.202 251 Q C 1.152 177.065 176.000 -0.145 0.000 0.978 251 Q CA 1.605 57.368 55.803 -0.067 0.000 0.844 251 Q CB -0.113 28.577 28.738 -0.079 0.000 0.898 251 Q HN 0.629 nan 8.270 nan 0.000 0.426 252 E N 0.417 120.499 120.200 -0.197 0.000 2.106 252 E HA -0.174 4.168 4.350 -0.014 0.000 0.192 252 E C 1.864 178.322 176.600 -0.237 0.000 0.984 252 E CA 1.155 57.423 56.400 -0.220 0.000 0.806 252 E CB -0.078 29.497 29.700 -0.207 0.000 0.750 252 E HN 0.577 nan 8.360 nan 0.000 0.458 253 E N -0.149 119.855 120.200 -0.326 0.000 2.051 253 E HA -0.184 4.157 4.350 -0.014 0.000 0.192 253 E C 1.977 178.525 176.600 -0.087 0.000 0.991 253 E CA 0.957 57.127 56.400 -0.384 0.000 0.799 253 E CB -0.223 29.180 29.700 -0.495 0.000 0.748 253 E HN 0.262 nan 8.360 nan 0.000 0.449 254 Y N 0.768 121.046 120.300 -0.038 0.000 2.224 254 Y HA -0.155 4.387 4.550 -0.014 0.000 0.289 254 Y C 2.368 178.260 175.900 -0.015 0.000 1.146 254 Y CA 0.979 59.092 58.100 0.021 0.000 1.182 254 Y CB -0.432 38.011 38.460 -0.030 0.000 0.983 254 Y HN -0.037 nan 8.280 nan 0.000 0.524 255 R N -0.003 120.487 120.500 -0.016 0.000 2.081 255 R HA -0.131 4.201 4.340 -0.014 0.000 0.235 255 R C 2.038 178.361 176.300 0.039 0.000 1.131 255 R CA 1.571 57.533 56.100 -0.231 0.000 0.960 255 R CB -0.401 29.554 30.300 -0.575 0.000 0.856 255 R HN 0.208 nan 8.270 nan 0.000 0.436 256 V N 0.402 120.372 119.914 0.094 0.000 2.261 256 V HA -0.264 3.848 4.120 -0.014 0.000 0.246 256 V C 2.302 178.572 176.094 0.294 0.000 1.047 256 V CA 2.283 64.716 62.300 0.221 0.000 1.015 256 V CB -0.867 31.136 31.823 0.299 0.000 0.642 256 V HN 0.506 nan 8.190 nan 0.000 0.446 257 H N -0.443 118.712 119.070 0.142 0.000 2.289 257 H HA -0.284 4.264 4.556 -0.014 0.000 0.296 257 H C 2.147 177.426 175.328 -0.082 0.000 1.091 257 H CA 2.615 58.594 56.048 -0.115 0.000 1.274 257 H CB -0.688 28.968 29.762 -0.177 0.000 1.364 257 H HN 0.476 nan 8.280 nan 0.000 0.490 258 Y N 0.792 120.990 120.300 -0.170 0.000 2.145 258 Y HA -0.207 4.335 4.550 -0.013 0.000 0.286 258 Y C 2.678 178.681 175.900 0.172 0.000 1.145 258 Y CA 2.286 60.335 58.100 -0.086 0.000 1.148 258 Y CB -0.578 37.931 38.460 0.081 0.000 0.981 258 Y HN 0.292 nan 8.280 nan 0.000 0.507 259 T N 1.112 115.956 114.554 0.483 0.000 2.684 259 T HA -0.200 4.142 4.350 -0.014 0.000 0.267 259 T C 1.853 176.643 174.700 0.149 0.000 1.036 259 T CA 1.832 64.168 62.100 0.395 0.000 1.148 259 T CB -0.311 68.829 68.868 0.454 0.000 0.863 259 T HN 0.219 nan 8.240 nan 0.000 0.436 260 I N -0.406 120.261 120.570 0.163 0.000 2.286 260 I HA -0.084 4.078 4.170 -0.014 0.000 0.245 260 I C 2.342 178.542 176.117 0.138 0.000 1.104 260 I CA 0.925 62.257 61.300 0.053 0.000 1.397 260 I CB -1.228 36.821 38.000 0.081 0.000 1.072 260 I HN 0.470 nan 8.210 nan 0.000 0.417 261 W N 1.254 122.463 121.300 -0.152 0.000 2.335 261 W HA -0.254 4.398 4.660 -0.013 0.000 0.311 261 W C 2.716 179.078 176.519 -0.262 0.000 1.213 261 W CA 1.125 58.350 57.345 -0.199 0.000 1.274 261 W CB -0.185 29.111 29.460 -0.274 0.000 1.148 261 W HN 0.157 nan 8.180 nan 0.000 0.498 262 A N 0.440 123.212 122.820 -0.080 0.000 1.858 262 A HA -0.087 4.225 4.320 -0.014 0.000 0.216 262 A C 2.029 179.533 177.584 -0.133 0.000 1.190 262 A CA 2.436 54.366 52.037 -0.179 0.000 0.617 262 A CB -1.188 17.700 19.000 -0.187 0.000 0.827 262 A HN 0.194 nan 8.150 nan 0.000 0.443 263 A N -1.385 121.377 122.820 -0.096 0.000 2.066 263 A HA 0.185 4.497 4.320 -0.014 0.000 0.218 263 A C 1.620 179.151 177.584 -0.090 0.000 1.157 263 A CA 1.125 53.105 52.037 -0.096 0.000 0.670 263 A CB -0.305 18.633 19.000 -0.104 0.000 0.804 263 A HN 0.368 nan 8.150 nan 0.000 0.453 264 L N -1.435 119.720 121.223 -0.112 0.000 2.612 264 L HA 0.201 4.532 4.340 -0.014 0.000 0.230 264 L C 0.353 177.161 176.870 -0.103 0.000 1.140 264 L CA 0.388 55.171 54.840 -0.095 0.000 0.896 264 L CB -0.481 41.497 42.059 -0.134 0.000 1.065 264 L HN 0.259 nan 8.230 nan 0.000 0.447 265 K N -0.738 119.564 120.400 -0.162 0.000 3.071 265 K HA -0.192 4.120 4.320 -0.014 0.000 0.265 265 K C 0.496 176.887 176.600 -0.350 0.000 1.060 265 K CA 0.741 56.843 56.287 -0.307 0.000 0.767 265 K CB -2.026 30.321 32.500 -0.256 0.000 1.241 265 K HN 0.284 nan 8.250 nan 0.000 0.486 266 S N 0.573 116.106 115.700 -0.278 0.000 2.576 266 S HA 0.337 4.799 4.470 -0.014 0.000 0.276 266 S C -2.189 172.247 174.600 -0.272 0.000 1.339 266 S CA -1.373 56.667 58.200 -0.267 0.000 1.039 266 S CB 0.632 63.646 63.200 -0.310 0.000 0.902 266 S HN 0.019 nan 8.310 nan 0.000 0.516 267 P HA 0.041 nan 4.420 nan 0.000 0.264 267 P C -1.030 176.257 177.300 -0.022 0.000 1.179 267 P CA 0.447 63.472 63.100 -0.124 0.000 0.763 267 P CB 0.158 31.845 31.700 -0.022 0.000 0.806 268 L N 4.152 125.373 121.223 -0.004 0.000 2.371 268 L HA 0.352 4.684 4.340 -0.014 0.000 0.262 268 L C -0.229 176.769 176.870 0.214 0.000 1.054 268 L CA -0.478 54.408 54.840 0.077 0.000 0.924 268 L CB 0.228 42.276 42.059 -0.020 0.000 1.295 268 L HN 0.178 nan 8.230 nan 0.000 0.441 269 I N 3.684 124.379 120.570 0.208 0.000 2.307 269 I HA 0.270 4.432 4.170 -0.014 0.000 0.289 269 I C 0.334 176.567 176.117 0.193 0.000 1.021 269 I CA -0.594 60.832 61.300 0.209 0.000 1.224 269 I CB 1.497 39.582 38.000 0.141 0.000 1.376 269 I HN 0.405 nan 8.210 nan 0.000 0.470 270 L N 5.728 127.089 121.223 0.231 0.000 2.462 270 L HA 0.257 4.589 4.340 -0.014 0.000 0.272 270 L C 1.129 178.034 176.870 0.058 0.000 1.166 270 L CA 0.082 55.034 54.840 0.186 0.000 0.880 270 L CB 0.437 42.644 42.059 0.247 0.000 1.142 270 L HN 0.813 nan 8.230 nan 0.000 0.473 271 G N 2.743 111.569 108.800 0.045 0.000 4.757 271 G HA2 0.261 4.213 3.960 -0.014 0.000 0.303 271 G HA3 0.261 4.213 3.960 -0.014 0.000 0.303 271 G C -0.281 174.623 174.900 0.008 0.000 1.318 271 G CA -0.315 44.769 45.100 -0.027 0.000 1.020 271 G HN 0.679 nan 8.290 nan 0.000 0.589 272 N N -1.047 117.706 118.700 0.089 0.000 3.387 272 N HA 0.365 5.097 4.740 -0.014 0.000 0.322 272 N C -1.826 173.818 175.510 0.223 0.000 1.588 272 N CA -0.891 52.217 53.050 0.096 0.000 0.778 272 N CB 0.934 39.435 38.487 0.024 0.000 1.883 272 N HN -0.145 nan 8.380 nan 0.000 0.628 273 D N -0.279 120.166 120.400 0.076 0.000 2.274 273 D HA 0.289 4.921 4.640 -0.014 0.000 0.239 273 D C 0.765 177.048 176.300 -0.028 0.000 1.104 273 D CA -0.636 53.384 54.000 0.033 0.000 0.840 273 D CB 1.097 41.874 40.800 -0.039 0.000 1.100 273 D HN 0.427 nan 8.370 nan 0.000 0.477 274 V N 1.399 121.235 119.914 -0.130 0.000 3.647 274 V HA 0.100 4.212 4.120 -0.014 0.000 0.279 274 V C 1.580 177.553 176.094 -0.202 0.000 1.314 274 V CA 0.895 63.036 62.300 -0.265 0.000 1.125 274 V CB -0.536 30.942 31.823 -0.576 0.000 0.907 274 V HN 0.651 nan 8.190 nan 0.000 0.434 275 T N -3.211 111.266 114.554 -0.128 0.000 3.081 275 T HA 0.156 4.497 4.350 -0.014 0.000 0.255 275 T C 0.770 175.432 174.700 -0.064 0.000 1.113 275 T CA 0.713 62.762 62.100 -0.086 0.000 1.082 275 T CB -0.251 68.600 68.868 -0.029 0.000 0.939 275 T HN 0.460 nan 8.240 nan 0.000 0.506 276 N N 0.940 119.602 118.700 -0.062 0.000 2.653 276 N HA 0.307 5.039 4.740 -0.014 0.000 0.261 276 N C -1.691 173.783 175.510 -0.061 0.000 1.216 276 N CA -0.574 52.444 53.050 -0.052 0.000 0.784 276 N CB 0.604 39.069 38.487 -0.037 0.000 1.327 276 N HN 0.364 nan 8.380 nan 0.000 0.539 277 I N 2.359 122.888 120.570 -0.069 0.000 2.307 277 I HA 0.207 4.369 4.170 -0.014 0.000 0.289 277 I C 1.162 177.241 176.117 -0.063 0.000 1.021 277 I CA -0.684 60.570 61.300 -0.077 0.000 1.224 277 I CB 1.196 39.139 38.000 -0.094 0.000 1.376 277 I HN 0.365 nan 8.210 nan 0.000 0.470 278 T N 1.233 115.751 114.554 -0.059 0.000 2.813 278 T HA 0.113 4.455 4.350 -0.014 0.000 0.297 278 T C 1.125 175.795 174.700 -0.050 0.000 1.036 278 T CA -0.551 61.520 62.100 -0.048 0.000 1.044 278 T CB 0.856 69.700 68.868 -0.041 0.000 0.993 278 T HN 0.449 nan 8.240 nan 0.000 0.535 279 N N 0.993 119.669 118.700 -0.040 0.000 2.149 279 N HA -0.125 4.607 4.740 -0.014 0.000 0.188 279 N C 2.276 177.760 175.510 -0.043 0.000 1.019 279 N CA 1.901 54.929 53.050 -0.037 0.000 0.857 279 N CB -1.093 37.377 38.487 -0.028 0.000 0.997 279 N HN 0.942 nan 8.380 nan 0.000 0.426 280 T N -2.657 111.870 114.554 -0.044 0.000 2.746 280 T HA -0.085 4.257 4.350 -0.014 0.000 0.267 280 T C 1.974 176.631 174.700 -0.071 0.000 1.039 280 T CA 1.683 63.754 62.100 -0.049 0.000 1.142 280 T CB -0.861 67.988 68.868 -0.032 0.000 0.866 280 T HN 0.056 nan 8.240 nan 0.000 0.444 281 T N 1.711 116.215 114.554 -0.083 0.000 2.777 281 T HA 0.017 4.358 4.350 -0.014 0.000 0.266 281 T C 2.002 176.632 174.700 -0.116 0.000 1.040 281 T CA 1.208 63.235 62.100 -0.122 0.000 1.141 281 T CB -0.226 68.563 68.868 -0.131 0.000 0.868 281 T HN 0.496 nan 8.240 nan 0.000 0.444 282 K N 0.957 121.306 120.400 -0.084 0.000 2.057 282 K HA -0.128 4.184 4.320 -0.014 0.000 0.207 282 K C 2.371 178.944 176.600 -0.045 0.000 1.049 282 K CA 1.250 57.498 56.287 -0.065 0.000 0.931 282 K CB -0.134 32.339 32.500 -0.045 0.000 0.714 282 K HN 0.438 nan 8.250 nan 0.000 0.440 283 E N 0.740 120.915 120.200 -0.041 0.000 2.130 283 E HA -0.219 4.123 4.350 -0.014 0.000 0.196 283 E C 1.774 178.383 176.600 0.014 0.000 0.998 283 E CA 1.117 57.512 56.400 -0.007 0.000 0.806 283 E CB 0.175 29.854 29.700 -0.035 0.000 0.738 283 E HN 0.153 nan 8.360 nan 0.000 0.459 284 I N 1.079 121.583 120.570 -0.109 0.000 2.400 284 I HA -0.148 4.014 4.170 -0.014 0.000 0.248 284 I C 2.540 178.428 176.117 -0.383 0.000 1.109 284 I CA 0.879 62.047 61.300 -0.220 0.000 1.425 284 I CB -0.801 37.020 38.000 -0.297 0.000 1.094 284 I HN 0.321 nan 8.210 nan 0.000 0.425 285 I N -2.923 117.469 120.570 -0.296 0.000 3.860 285 I HA 0.142 4.304 4.170 -0.014 0.000 0.319 285 I C 1.320 177.445 176.117 0.014 0.000 1.279 285 I CA 0.542 61.686 61.300 -0.261 0.000 1.220 285 I CB 0.050 37.973 38.000 -0.128 0.000 1.027 285 I HN -0.077 nan 8.210 nan 0.000 0.428 286 M N 1.402 121.005 119.600 0.005 0.000 2.685 286 M HA 0.276 4.748 4.480 -0.014 0.000 0.355 286 M C -0.109 176.224 176.300 0.056 0.000 1.197 286 M CA -0.119 55.225 55.300 0.072 0.000 0.947 286 M CB 0.131 32.753 32.600 0.037 0.000 1.346 286 M HN 0.115 nan 8.290 nan 0.000 0.516 287 N N 1.964 120.686 118.700 0.037 0.000 2.437 287 N HA 0.154 4.886 4.740 -0.014 0.000 0.243 287 N C 0.400 175.887 175.510 -0.039 0.000 1.041 287 N CA 0.251 53.299 53.050 -0.004 0.000 0.940 287 N CB 0.925 39.389 38.487 -0.038 0.000 1.133 287 N HN 0.259 nan 8.380 nan 0.000 0.506 288 K N 2.269 122.656 120.400 -0.022 0.000 2.152 288 K HA -0.125 4.187 4.320 -0.014 0.000 0.206 288 K C 1.037 177.598 176.600 -0.066 0.000 1.048 288 K CA 1.282 57.552 56.287 -0.028 0.000 0.933 288 K CB 0.334 32.824 32.500 -0.017 0.000 0.721 288 K HN 0.629 nan 8.250 nan 0.000 0.447 289 E N 0.372 120.512 120.200 -0.100 0.000 2.107 289 E HA -0.121 4.221 4.350 -0.014 0.000 0.191 289 E C 2.034 178.523 176.600 -0.186 0.000 0.982 289 E CA 1.007 57.331 56.400 -0.128 0.000 0.809 289 E CB 0.082 29.703 29.700 -0.132 0.000 0.756 289 E HN 0.068 nan 8.360 nan 0.000 0.459 290 V N 1.556 121.306 119.914 -0.273 0.000 2.323 290 V HA -0.221 3.891 4.120 -0.014 0.000 0.244 290 V C 2.280 178.312 176.094 -0.103 0.000 1.041 290 V CA 1.314 63.432 62.300 -0.304 0.000 1.025 290 V CB -0.404 31.071 31.823 -0.579 0.000 0.656 290 V HN 0.222 nan 8.190 nan 0.000 0.451 291 I N 1.008 121.556 120.570 -0.035 0.000 2.208 291 I HA -0.279 3.883 4.170 -0.014 0.000 0.245 291 I C 2.658 178.727 176.117 -0.080 0.000 1.097 291 I CA 1.624 62.905 61.300 -0.031 0.000 1.363 291 I CB -0.597 37.386 38.000 -0.029 0.000 1.051 291 I HN 0.292 nan 8.210 nan 0.000 0.413 292 A N 0.192 122.964 122.820 -0.079 0.000 2.024 292 A HA -0.133 4.179 4.320 -0.014 0.000 0.220 292 A C 2.419 179.953 177.584 -0.083 0.000 1.164 292 A CA 1.545 53.537 52.037 -0.075 0.000 0.643 292 A CB -0.784 18.176 19.000 -0.067 0.000 0.806 292 A HN 0.275 nan 8.150 nan 0.000 0.451 293 V N 0.881 120.737 119.914 -0.097 0.000 2.307 293 V HA -0.248 3.864 4.120 -0.014 0.000 0.245 293 V C 2.500 178.533 176.094 -0.102 0.000 1.045 293 V CA 2.037 64.280 62.300 -0.094 0.000 1.024 293 V CB -0.860 30.900 31.823 -0.104 0.000 0.651 293 V HN 0.788 nan 8.190 nan 0.000 0.449 294 N N 0.047 118.672 118.700 -0.125 0.000 2.166 294 N HA -0.199 4.533 4.740 -0.014 0.000 0.186 294 N C 1.559 176.964 175.510 -0.176 0.000 1.019 294 N CA 1.166 54.111 53.050 -0.175 0.000 0.856 294 N CB 0.050 38.415 38.487 -0.204 0.000 0.993 294 N HN 0.435 nan 8.380 nan 0.000 0.426 295 Q N 0.955 120.682 119.800 -0.121 0.000 2.246 295 Q HA 0.045 4.377 4.340 -0.014 0.000 0.202 295 Q C -0.636 175.349 176.000 -0.026 0.000 0.883 295 Q CA -0.089 55.673 55.803 -0.069 0.000 0.952 295 Q CB -0.370 28.330 28.738 -0.064 0.000 1.078 295 Q HN 0.391 nan 8.270 nan 0.000 0.493 296 D N 0.409 120.773 120.400 -0.059 0.000 2.488 296 D HA -0.063 4.569 4.640 -0.014 0.000 0.238 296 D C 1.206 177.370 176.300 -0.227 0.000 1.138 296 D CA 0.395 54.335 54.000 -0.100 0.000 0.873 296 D CB 0.929 41.675 40.800 -0.090 0.000 1.183 296 D HN 0.052 nan 8.370 nan 0.000 0.458 297 S N 1.324 116.834 115.700 -0.318 0.000 2.474 297 S HA -0.137 4.325 4.470 -0.014 0.000 0.235 297 S C 1.670 175.662 174.600 -1.012 0.000 0.997 297 S CA 0.658 58.463 58.200 -0.657 0.000 0.949 297 S CB -0.007 63.008 63.200 -0.309 0.000 0.766 297 S HN 0.344 nan 8.310 nan 0.000 0.517 298 S N 0.874 116.256 115.700 -0.530 0.000 2.522 298 S HA 0.222 4.684 4.470 -0.014 0.000 0.227 298 S C 0.013 174.517 174.600 -0.160 0.000 0.986 298 S CA 0.101 58.109 58.200 -0.321 0.000 0.929 298 S CB -0.714 62.418 63.200 -0.113 0.000 0.769 298 S HN 0.550 nan 8.310 nan 0.000 0.529 299 F N 1.396 121.423 119.950 0.129 0.000 3.093 299 F HA -0.199 4.320 4.527 -0.013 0.000 0.287 299 F C 0.174 176.125 175.800 0.251 0.000 0.882 299 F CA -0.089 58.072 58.000 0.267 0.000 1.063 299 F CB -2.787 36.392 39.000 0.298 0.000 1.097 299 F HN -0.054 nan 8.300 nan 0.000 0.604 300 S N 0.308 116.159 115.700 0.251 0.000 2.456 300 S HA 0.602 5.064 4.470 -0.014 0.000 0.316 300 S C -2.149 172.528 174.600 0.129 0.000 1.089 300 S CA -1.392 56.913 58.200 0.174 0.000 1.101 300 S CB 2.110 65.367 63.200 0.096 0.000 0.995 300 S HN -0.184 nan 8.310 nan 0.000 0.468 301 P HA 0.220 nan 4.420 nan 0.000 0.269 301 P C -0.674 176.661 177.300 0.058 0.000 1.215 301 P CA -0.279 62.865 63.100 0.074 0.000 0.780 301 P CB 0.361 32.105 31.700 0.073 0.000 0.898 302 A N 2.959 125.809 122.820 0.050 0.000 2.407 302 A HA 0.207 4.519 4.320 -0.014 0.000 0.248 302 A C 0.071 177.748 177.584 0.154 0.000 1.082 302 A CA -0.085 52.002 52.037 0.083 0.000 0.785 302 A CB -0.545 18.504 19.000 0.081 0.000 1.020 302 A HN 0.617 nan 8.150 nan 0.000 0.489 303 N N 0.076 118.851 118.700 0.125 0.000 2.456 303 N HA 0.452 5.183 4.740 -0.014 0.000 0.296 303 N C -0.243 175.246 175.510 -0.035 0.000 1.102 303 N CA -0.623 52.484 53.050 0.094 0.000 0.924 303 N CB 1.194 39.766 38.487 0.140 0.000 1.186 303 N HN 0.688 nan 8.380 nan 0.000 0.492 304 R N 2.649 123.016 120.500 -0.222 0.000 2.242 304 R HA 0.154 4.486 4.340 -0.014 0.000 0.334 304 R C 0.518 176.588 176.300 -0.383 0.000 1.071 304 R CA -0.265 55.416 56.100 -0.699 0.000 0.922 304 R CB 0.127 29.946 30.300 -0.801 0.000 1.023 304 R HN 0.620 nan 8.270 nan 0.000 0.458 305 I N 4.567 124.859 120.570 -0.463 0.000 2.400 305 I HA -0.003 4.159 4.170 -0.014 0.000 0.248 305 I C 0.726 176.755 176.117 -0.147 0.000 1.109 305 I CA 0.920 62.023 61.300 -0.327 0.000 1.425 305 I CB -0.826 36.900 38.000 -0.457 0.000 1.094 305 I HN 0.649 nan 8.210 nan 0.000 0.425 306 W N -0.816 120.371 121.300 -0.188 0.000 3.074 306 W HA 0.628 5.280 4.660 -0.014 0.000 0.332 306 W C -1.878 174.563 176.519 -0.130 0.000 1.253 306 W CA -0.893 56.374 57.345 -0.129 0.000 1.180 306 W CB 1.391 30.800 29.460 -0.085 0.000 1.445 306 W HN -0.490 nan 8.180 nan 0.000 0.573 307 V N 2.198 122.344 119.914 0.387 0.000 2.487 307 V HA 0.393 4.505 4.120 -0.014 0.000 0.298 307 V C -0.455 175.793 176.094 0.255 0.000 1.028 307 V CA -0.903 61.589 62.300 0.321 0.000 0.860 307 V CB 1.684 33.591 31.823 0.139 0.000 0.991 307 V HN 0.488 nan 8.190 nan 0.000 0.427 308 K N 3.732 124.275 120.400 0.239 0.000 2.616 308 K HA 0.609 4.921 4.320 -0.014 0.000 0.241 308 K C 0.737 177.365 176.600 0.047 0.000 0.961 308 K CA 0.079 56.361 56.287 -0.009 0.000 0.942 308 K CB 1.668 33.971 32.500 -0.328 0.000 1.153 308 K HN 0.979 nan 8.250 nan 0.000 0.452 309 G N 3.308 112.131 108.800 0.039 0.000 2.629 309 G HA2 -0.425 3.527 3.960 -0.014 0.000 0.313 309 G HA3 -0.425 3.527 3.960 -0.014 0.000 0.313 309 G C 0.408 175.363 174.900 0.093 0.000 1.217 309 G CA 0.841 45.973 45.100 0.053 0.000 0.994 309 G HN 0.768 nan 8.290 nan 0.000 0.549 310 D N 1.272 121.737 120.400 0.107 0.000 2.339 310 D HA 0.233 4.865 4.640 -0.014 0.000 0.217 310 D C 1.078 177.488 176.300 0.184 0.000 1.050 310 D CA 0.668 54.750 54.000 0.137 0.000 0.856 310 D CB 0.029 40.909 40.800 0.134 0.000 0.922 310 D HN 0.696 nan 8.370 nan 0.000 0.518 311 Q N 0.269 120.200 119.800 0.217 0.000 2.230 311 Q HA 0.475 4.807 4.340 -0.014 0.000 0.253 311 Q C -0.422 175.821 176.000 0.405 0.000 0.919 311 Q CA -0.518 55.475 55.803 0.316 0.000 0.908 311 Q CB 1.762 30.722 28.738 0.371 0.000 1.245 311 Q HN 0.185 nan 8.270 nan 0.000 0.437 312 Q N 1.432 121.394 119.800 0.269 0.000 2.359 312 Q HA 0.560 4.892 4.340 -0.014 0.000 0.274 312 Q C -1.592 174.183 176.000 -0.376 0.000 1.074 312 Q CA -0.953 54.854 55.803 0.008 0.000 0.810 312 Q CB 2.448 31.228 28.738 0.069 0.000 1.342 312 Q HN 0.389 nan 8.270 nan 0.000 0.427 313 L N 1.794 122.417 121.223 -0.999 0.000 2.341 313 L HA 0.636 4.968 4.340 -0.014 0.000 0.278 313 L C -1.860 174.569 176.870 -0.735 0.000 1.005 313 L CA -0.187 54.059 54.840 -0.990 0.000 0.818 313 L CB 0.911 41.882 42.059 -1.814 0.000 1.259 313 L HN 0.489 nan 8.230 nan 0.000 0.418 314 F N 2.798 122.540 119.950 -0.348 0.000 2.522 314 F HA 0.768 5.287 4.527 -0.014 0.000 0.324 314 F C 0.276 175.920 175.800 -0.261 0.000 1.077 314 F CA -0.469 57.388 58.000 -0.239 0.000 0.944 314 F CB 2.307 41.228 39.000 -0.130 0.000 1.175 314 F HN 0.480 nan 8.300 nan 0.000 0.468 315 S N 0.994 116.651 115.700 -0.072 0.000 2.572 315 S HA 0.846 5.307 4.470 -0.014 0.000 0.274 315 S C -0.859 173.671 174.600 -0.116 0.000 1.150 315 S CA -0.344 57.733 58.200 -0.205 0.000 0.944 315 S CB 1.360 64.319 63.200 -0.401 0.000 1.071 315 S HN 1.106 nan 8.310 nan 0.000 0.479 316 G N 2.560 111.286 108.800 -0.123 0.000 2.718 316 G HA2 0.478 4.430 3.960 -0.014 0.000 0.295 316 G HA3 0.478 4.430 3.960 -0.014 0.000 0.295 316 G C -1.206 173.664 174.900 -0.049 0.000 1.421 316 G CA -0.997 44.074 45.100 -0.050 0.000 0.902 316 G HN 0.958 nan 8.290 nan 0.000 0.501 317 N N -0.179 118.522 118.700 0.002 0.000 2.530 317 N HA 0.546 5.278 4.740 -0.014 0.000 0.273 317 N C -0.141 175.374 175.510 0.008 0.000 1.173 317 N CA -0.452 52.614 53.050 0.026 0.000 0.967 317 N CB 1.390 39.911 38.487 0.057 0.000 1.109 317 N HN 0.396 nan 8.380 nan 0.000 0.453 318 L N 0.217 121.445 121.223 0.009 0.000 2.235 318 L HA 0.699 5.031 4.340 -0.014 0.000 0.260 318 L C 0.445 177.305 176.870 -0.018 0.000 1.025 318 L CA -1.815 53.015 54.840 -0.016 0.000 0.836 318 L CB 1.312 43.362 42.059 -0.013 0.000 1.395 318 L HN 0.738 nan 8.230 nan 0.000 0.443 319 A N -0.269 122.524 122.820 -0.045 0.000 2.448 319 A HA 0.209 4.520 4.320 -0.014 0.000 0.239 319 A C 0.361 177.934 177.584 -0.017 0.000 1.080 319 A CA 0.360 52.368 52.037 -0.048 0.000 0.779 319 A CB -0.542 18.416 19.000 -0.071 0.000 1.026 319 A HN 0.967 nan 8.150 nan 0.000 0.499 320 N N 0.059 118.750 118.700 -0.014 0.000 2.740 320 N HA -0.229 4.503 4.740 -0.014 0.000 0.248 320 N C 0.151 175.669 175.510 0.013 0.000 1.062 320 N CA 0.728 53.777 53.050 -0.002 0.000 0.704 320 N CB -1.243 37.242 38.487 -0.003 0.000 0.968 320 N HN 0.898 nan 8.380 nan 0.000 0.547 321 N N -1.746 116.966 118.700 0.020 0.000 2.741 321 N HA -0.193 4.538 4.740 -0.014 0.000 0.250 321 N C -0.362 175.191 175.510 0.072 0.000 1.115 321 N CA 1.667 54.738 53.050 0.036 0.000 0.724 321 N CB -1.024 37.470 38.487 0.012 0.000 1.090 321 N HN 0.727 nan 8.380 nan 0.000 0.558 322 T N -3.498 111.100 114.554 0.074 0.000 2.897 322 T HA 0.669 5.010 4.350 -0.014 0.000 0.278 322 T C -0.035 174.738 174.700 0.122 0.000 0.981 322 T CA -0.580 61.586 62.100 0.110 0.000 0.973 322 T CB 2.330 71.242 68.868 0.074 0.000 1.092 322 T HN 0.185 nan 8.240 nan 0.000 0.543 323 Q N -0.061 119.820 119.800 0.136 0.000 2.331 323 Q HA 0.598 4.930 4.340 -0.014 0.000 0.272 323 Q C -1.608 174.396 176.000 0.006 0.000 1.062 323 Q CA -0.806 55.014 55.803 0.027 0.000 0.806 323 Q CB 2.272 30.942 28.738 -0.113 0.000 1.312 323 Q HN 0.764 nan 8.270 nan 0.000 0.431 324 V N 4.372 124.254 119.914 -0.053 0.000 2.481 324 V HA 0.778 4.890 4.120 -0.014 0.000 0.286 324 V C -1.158 174.877 176.094 -0.098 0.000 1.042 324 V CA -0.269 62.009 62.300 -0.037 0.000 0.928 324 V CB 1.477 33.278 31.823 -0.038 0.000 0.986 324 V HN 0.667 nan 8.190 nan 0.000 0.462 325 V N 7.752 127.645 119.914 -0.036 0.000 2.638 325 V HA 0.555 4.667 4.120 -0.014 0.000 0.306 325 V C -0.512 175.593 176.094 0.019 0.000 1.052 325 V CA -0.453 61.803 62.300 -0.073 0.000 0.885 325 V CB 1.841 33.592 31.823 -0.119 0.000 0.999 325 V HN 0.760 nan 8.190 nan 0.000 0.424 326 I N 5.408 125.996 120.570 0.031 0.000 2.418 326 I HA 0.468 4.630 4.170 -0.014 0.000 0.287 326 I C -0.701 175.473 176.117 0.095 0.000 1.008 326 I CA -0.422 60.928 61.300 0.083 0.000 1.104 326 I CB 1.855 39.892 38.000 0.061 0.000 1.264 326 I HN 0.345 nan 8.210 nan 0.000 0.438 327 L N 6.937 128.218 121.223 0.096 0.000 2.264 327 L HA 0.550 4.881 4.340 -0.014 0.000 0.289 327 L C -0.573 176.383 176.870 0.144 0.000 1.044 327 L CA -0.360 54.537 54.840 0.095 0.000 0.807 327 L CB 1.270 43.395 42.059 0.111 0.000 1.192 327 L HN 0.482 nan 8.230 nan 0.000 0.425 328 L N 4.244 125.572 121.223 0.174 0.000 2.356 328 L HA 0.513 4.844 4.340 -0.014 0.000 0.277 328 L C -0.724 176.276 176.870 0.218 0.000 0.996 328 L CA -0.425 54.544 54.840 0.216 0.000 0.822 328 L CB 1.628 43.865 42.059 0.297 0.000 1.256 328 L HN 0.533 nan 8.230 nan 0.000 0.413 329 N N 3.894 122.714 118.700 0.200 0.000 2.621 329 N HA 0.380 5.112 4.740 -0.014 0.000 0.237 329 N C 0.234 175.884 175.510 0.233 0.000 0.997 329 N CA -0.043 53.121 53.050 0.191 0.000 0.918 329 N CB 1.810 40.379 38.487 0.137 0.000 1.122 329 N HN 0.695 nan 8.380 nan 0.000 0.510 330 A N 2.047 125.025 122.820 0.264 0.000 2.238 330 A HA 0.309 4.621 4.320 -0.014 0.000 0.208 330 A C 1.113 178.894 177.584 0.329 0.000 1.177 330 A CA 0.173 52.406 52.037 0.326 0.000 0.804 330 A CB -0.538 18.614 19.000 0.254 0.000 0.823 330 A HN 0.575 nan 8.150 nan 0.000 0.482 331 G N -1.094 107.856 108.800 0.249 0.000 2.572 331 G HA2 0.334 4.286 3.960 -0.014 0.000 0.261 331 G HA3 0.334 4.286 3.960 -0.014 0.000 0.261 331 G C -0.086 174.918 174.900 0.175 0.000 1.197 331 G CA -0.238 44.979 45.100 0.194 0.000 0.870 331 G HN 0.157 nan 8.290 nan 0.000 0.548 332 D N -0.707 119.749 120.400 0.094 0.000 2.363 332 D HA 0.089 4.721 4.640 -0.014 0.000 0.220 332 D C 0.710 176.942 176.300 -0.113 0.000 0.994 332 D CA 0.793 54.762 54.000 -0.052 0.000 0.890 332 D CB 0.404 41.206 40.800 0.004 0.000 0.906 332 D HN 0.136 nan 8.370 nan 0.000 0.530 333 S N -0.437 115.233 115.700 -0.050 0.000 2.548 333 S HA 0.652 5.114 4.470 -0.014 0.000 0.286 333 S C -0.325 174.257 174.600 -0.029 0.000 1.098 333 S CA -0.896 57.273 58.200 -0.050 0.000 0.930 333 S CB 2.426 65.612 63.200 -0.023 0.000 1.070 333 S HN 0.173 nan 8.310 nan 0.000 0.480 334 A N 1.470 124.268 122.820 -0.036 0.000 2.555 334 A HA 0.580 4.892 4.320 -0.014 0.000 0.233 334 A C 0.286 177.877 177.584 0.012 0.000 1.060 334 A CA 0.295 52.324 52.037 -0.014 0.000 0.759 334 A CB -0.268 18.720 19.000 -0.020 0.000 0.995 334 A HN 1.237 nan 8.150 nan 0.000 0.506 335 A N 2.016 124.855 122.820 0.032 0.000 2.572 335 A HA 0.640 4.952 4.320 -0.014 0.000 0.295 335 A C -0.490 177.129 177.584 0.058 0.000 1.072 335 A CA -0.801 51.263 52.037 0.045 0.000 0.691 335 A CB 1.025 20.061 19.000 0.060 0.000 1.291 335 A HN 0.743 nan 8.150 nan 0.000 0.404 336 K N 1.590 122.024 120.400 0.056 0.000 2.312 336 K HA 0.471 4.783 4.320 -0.014 0.000 0.287 336 K C -0.699 175.953 176.600 0.087 0.000 1.062 336 K CA 0.403 56.731 56.287 0.067 0.000 0.934 336 K CB 0.703 33.236 32.500 0.055 0.000 1.027 336 K HN 0.690 nan 8.250 nan 0.000 0.478 337 M N 1.461 121.130 119.600 0.116 0.000 2.508 337 M HA 0.286 4.758 4.480 -0.014 0.000 0.327 337 M C -0.381 176.024 176.300 0.176 0.000 1.160 337 M CA -0.608 54.791 55.300 0.164 0.000 0.980 337 M CB 2.315 35.039 32.600 0.206 0.000 1.693 337 M HN 0.389 nan 8.290 nan 0.000 0.452 338 T N 1.724 116.407 114.554 0.215 0.000 2.812 338 T HA 0.694 5.036 4.350 -0.014 0.000 0.282 338 T C -0.880 174.021 174.700 0.335 0.000 0.990 338 T CA -0.684 61.545 62.100 0.215 0.000 0.960 338 T CB 1.502 70.429 68.868 0.098 0.000 0.948 338 T HN 0.709 nan 8.240 nan 0.000 0.438 339 A N 2.826 125.842 122.820 0.327 0.000 2.318 339 A HA 0.774 5.085 4.320 -0.014 0.000 0.324 339 A C 0.529 178.372 177.584 0.432 0.000 1.170 339 A CA -0.800 51.443 52.037 0.344 0.000 0.810 339 A CB 0.578 19.702 19.000 0.207 0.000 1.198 339 A HN 0.823 nan 8.150 nan 0.000 0.484 340 T N -1.156 113.640 114.554 0.403 0.000 2.934 340 T HA 0.347 4.689 4.350 -0.014 0.000 0.283 340 T C 0.831 175.889 174.700 0.596 0.000 1.005 340 T CA -0.570 61.805 62.100 0.459 0.000 1.041 340 T CB 0.732 69.779 68.868 0.298 0.000 1.042 340 T HN 0.723 nan 8.240 nan 0.000 0.505 341 W N 0.359 121.784 121.300 0.208 0.000 2.363 341 W HA -0.103 4.549 4.660 -0.013 0.000 0.296 341 W C 1.540 178.218 176.519 0.264 0.000 1.212 341 W CA 0.283 57.807 57.345 0.298 0.000 1.260 341 W CB -0.019 29.643 29.460 0.336 0.000 1.131 341 W HN 0.735 nan 8.180 nan 0.000 0.530 342 D N 0.166 120.814 120.400 0.414 0.000 2.178 342 D HA -0.151 4.481 4.640 -0.014 0.000 0.201 342 D C 1.459 177.851 176.300 0.153 0.000 0.980 342 D CA 1.340 55.493 54.000 0.254 0.000 0.842 342 D CB -0.488 40.420 40.800 0.180 0.000 0.948 342 D HN 0.114 nan 8.370 nan 0.000 0.472 343 D N 0.068 120.555 120.400 0.145 0.000 2.120 343 D HA 0.000 4.632 4.640 -0.014 0.000 0.202 343 D C 2.339 178.545 176.300 -0.157 0.000 0.972 343 D CA 0.205 54.232 54.000 0.046 0.000 0.837 343 D CB -0.128 40.794 40.800 0.203 0.000 0.989 343 D HN 0.225 nan 8.370 nan 0.000 0.469 344 I N -0.114 120.311 120.570 -0.242 0.000 2.194 344 I HA -0.226 3.936 4.170 -0.014 0.000 0.246 344 I C 1.227 176.862 176.117 -0.804 0.000 1.093 344 I CA 0.966 61.845 61.300 -0.701 0.000 1.355 344 I CB -0.042 37.220 38.000 -1.230 0.000 1.046 344 I HN 0.087 nan 8.210 nan 0.000 0.413 345 W N 0.101 121.290 121.300 -0.184 0.000 2.616 345 W HA 0.300 4.952 4.660 -0.014 0.000 0.419 345 W C 1.617 178.051 176.519 -0.141 0.000 0.835 345 W CA -0.258 57.000 57.345 -0.145 0.000 2.483 345 W CB -0.171 29.224 29.460 -0.108 0.000 1.289 345 W HN -0.050 nan 8.180 nan 0.000 0.755 346 V N 1.300 121.120 119.914 -0.157 0.000 2.324 346 V HA -0.354 3.758 4.120 -0.014 0.000 0.250 346 V C 1.727 177.714 176.094 -0.179 0.000 1.060 346 V CA 2.205 64.368 62.300 -0.228 0.000 1.042 346 V CB -0.258 31.320 31.823 -0.408 0.000 0.650 346 V HN 0.207 nan 8.190 nan 0.000 0.450 347 Y N 0.673 121.011 120.300 0.064 0.000 2.571 347 Y HA 0.011 4.553 4.550 -0.013 0.000 0.294 347 Y C 2.144 178.087 175.900 0.071 0.000 1.141 347 Y CA 1.390 59.522 58.100 0.053 0.000 1.308 347 Y CB -0.924 37.555 38.460 0.032 0.000 1.002 347 Y HN 0.452 nan 8.280 nan 0.000 0.551 348 N N -0.397 118.421 118.700 0.197 0.000 2.353 348 N HA 0.093 4.825 4.740 -0.014 0.000 0.185 348 N C -0.214 175.359 175.510 0.104 0.000 1.098 348 N CA -0.057 53.082 53.050 0.148 0.000 0.872 348 N CB 0.079 38.654 38.487 0.146 0.000 0.970 348 N HN 0.142 nan 8.380 nan 0.000 0.467 349 L N 1.978 123.261 121.223 0.099 0.000 2.514 349 L HA 0.061 4.393 4.340 -0.014 0.000 0.280 349 L C -0.885 176.025 176.870 0.066 0.000 1.223 349 L CA -0.759 54.128 54.840 0.078 0.000 0.864 349 L CB 0.346 42.446 42.059 0.068 0.000 1.118 349 L HN 0.113 nan 8.230 nan 0.000 0.494 350 P HA 0.031 nan 4.420 nan 0.000 0.257 350 P C -0.216 177.111 177.300 0.044 0.000 1.281 350 P CA 0.177 63.306 63.100 0.050 0.000 0.826 350 P CB 0.023 31.747 31.700 0.040 0.000 1.237 351 N N 0.398 119.121 118.700 0.039 0.000 3.243 351 N HA 0.212 4.944 4.740 -0.014 0.000 0.310 351 N C -0.774 174.737 175.510 0.000 0.000 1.313 351 N CA -0.076 52.985 53.050 0.018 0.000 1.204 351 N CB 0.097 38.591 38.487 0.011 0.000 1.483 351 N HN -0.042 nan 8.380 nan 0.000 0.553 352 V N 0.274 120.201 119.914 0.021 0.000 2.638 352 V HA 0.179 4.291 4.120 -0.014 0.000 0.306 352 V C -0.687 175.435 176.094 0.046 0.000 1.052 352 V CA -0.950 61.360 62.300 0.017 0.000 0.885 352 V CB 2.149 34.037 31.823 0.108 0.000 0.999 352 V HN 0.186 nan 8.190 nan 0.000 0.424 353 D N 2.673 123.088 120.400 0.026 0.000 2.428 353 D HA 0.241 4.873 4.640 -0.014 0.000 0.221 353 D C 1.276 177.688 176.300 0.188 0.000 1.123 353 D CA 0.089 54.133 54.000 0.073 0.000 0.869 353 D CB 1.585 42.405 40.800 0.034 0.000 1.032 353 D HN 0.545 nan 8.370 nan 0.000 0.506 354 S N 1.501 117.311 115.700 0.183 0.000 2.474 354 S HA -0.105 4.357 4.470 -0.014 0.000 0.235 354 S C 1.549 176.173 174.600 0.040 0.000 0.997 354 S CA 0.264 58.586 58.200 0.203 0.000 0.949 354 S CB 0.020 63.291 63.200 0.119 0.000 0.766 354 S HN 0.278 nan 8.310 nan 0.000 0.517 355 S N 0.903 116.639 115.700 0.060 0.000 2.593 355 S HA 0.225 4.687 4.470 -0.014 0.000 0.217 355 S C 0.718 175.375 174.600 0.095 0.000 0.966 355 S CA -0.307 57.902 58.200 0.015 0.000 0.914 355 S CB -0.189 63.019 63.200 0.013 0.000 0.776 355 S HN 0.502 nan 8.310 nan 0.000 0.523 356 R N 2.935 123.565 120.500 0.217 0.000 2.458 356 R HA 0.130 4.462 4.340 -0.014 0.000 0.303 356 R C 0.015 176.544 176.300 0.383 0.000 1.013 356 R CA 0.231 56.478 56.100 0.245 0.000 1.026 356 R CB 0.124 30.540 30.300 0.192 0.000 0.948 356 R HN 0.037 nan 8.270 nan 0.000 0.417 357 S N 4.957 120.799 115.700 0.237 0.000 2.499 357 S HA 0.450 4.912 4.470 -0.014 0.000 0.275 357 S C -0.246 174.507 174.600 0.254 0.000 1.257 357 S CA -0.548 57.799 58.200 0.244 0.000 1.050 357 S CB 0.017 63.288 63.200 0.118 0.000 0.937 357 S HN 0.540 nan 8.310 nan 0.000 0.490 358 I N 3.418 124.196 120.570 0.346 0.000 2.656 358 I HA 0.327 4.489 4.170 -0.014 0.000 0.292 358 I C -0.159 176.082 176.117 0.207 0.000 1.144 358 I CA -0.668 60.790 61.300 0.263 0.000 1.038 358 I CB 2.167 40.358 38.000 0.319 0.000 1.244 358 I HN 0.594 nan 8.210 nan 0.000 0.420 359 E N 4.952 125.216 120.200 0.108 0.000 2.316 359 E HA 0.391 4.732 4.350 -0.014 0.000 0.275 359 E C -1.460 175.109 176.600 -0.052 0.000 1.029 359 E CA -0.340 56.100 56.400 0.067 0.000 0.871 359 E CB 1.230 30.955 29.700 0.042 0.000 1.022 359 E HN 0.349 nan 8.360 nan 0.000 0.418 360 V N 5.531 125.413 119.914 -0.054 0.000 2.448 360 V HA 0.405 4.516 4.120 -0.014 0.000 0.295 360 V C -0.013 176.021 176.094 -0.099 0.000 1.025 360 V CA -0.726 61.394 62.300 -0.299 0.000 0.859 360 V CB 1.587 33.060 31.823 -0.583 0.000 0.988 360 V HN 0.658 nan 8.190 nan 0.000 0.431 361 R N 2.567 123.005 120.500 -0.102 0.000 2.514 361 R HA 0.405 4.737 4.340 -0.014 0.000 0.301 361 R C -0.977 175.304 176.300 -0.031 0.000 0.962 361 R CA -0.621 55.458 56.100 -0.034 0.000 0.882 361 R CB 1.443 31.728 30.300 -0.024 0.000 1.143 361 R HN 0.774 nan 8.270 nan 0.000 0.452 362 D N 5.190 125.592 120.400 0.004 0.000 2.347 362 D HA 0.089 4.721 4.640 -0.014 0.000 0.235 362 D C 1.035 177.342 176.300 0.012 0.000 1.149 362 D CA -0.160 53.857 54.000 0.029 0.000 0.850 362 D CB 1.166 42.008 40.800 0.069 0.000 1.061 362 D HN 0.592 nan 8.370 nan 0.000 0.487 363 L N 2.837 124.031 121.223 -0.049 0.000 2.217 363 L HA -0.032 4.299 4.340 -0.014 0.000 0.211 363 L C 1.764 178.519 176.870 -0.192 0.000 1.107 363 L CA 0.492 55.235 54.840 -0.162 0.000 0.783 363 L CB -0.106 41.784 42.059 -0.281 0.000 0.919 363 L HN 0.507 nan 8.230 nan 0.000 0.442 364 W N 0.863 122.172 121.300 0.015 0.000 2.407 364 W HA -0.121 4.530 4.660 -0.014 0.000 0.305 364 W C 2.532 179.052 176.519 0.001 0.000 1.196 364 W CA 0.571 57.920 57.345 0.007 0.000 1.311 364 W CB 0.047 29.513 29.460 0.009 0.000 1.135 364 W HN -0.066 nan 8.180 nan 0.000 0.514 365 K N 0.250 120.790 120.400 0.234 0.000 2.366 365 K HA -0.060 4.251 4.320 -0.014 0.000 0.198 365 K C 0.307 176.958 176.600 0.085 0.000 1.044 365 K CA 0.775 57.144 56.287 0.137 0.000 0.973 365 K CB -0.192 32.373 32.500 0.109 0.000 0.767 365 K HN 0.118 nan 8.250 nan 0.000 0.475 366 Q N 0.723 120.559 119.800 0.059 0.000 2.452 366 Q HA -0.216 4.115 4.340 -0.014 0.000 0.318 366 Q C -1.096 174.919 176.000 0.025 0.000 1.386 366 Q CA 0.910 56.726 55.803 0.022 0.000 0.872 366 Q CB -1.650 27.098 28.738 0.017 0.000 1.151 366 Q HN 0.445 nan 8.270 nan 0.000 0.417 367 K N -2.369 118.049 120.400 0.030 0.000 2.527 367 K HA 0.631 4.942 4.320 -0.014 0.000 0.260 367 K C -0.683 175.936 176.600 0.032 0.000 0.937 367 K CA -0.837 55.469 56.287 0.031 0.000 0.826 367 K CB 2.043 34.567 32.500 0.040 0.000 1.359 367 K HN -0.020 nan 8.250 nan 0.000 0.434 368 S N 1.920 117.639 115.700 0.031 0.000 2.549 368 S HA 0.157 4.618 4.470 -0.014 0.000 0.283 368 S C 0.686 175.327 174.600 0.070 0.000 1.320 368 S CA -0.691 57.533 58.200 0.040 0.000 1.058 368 S CB -0.003 63.216 63.200 0.031 0.000 0.882 368 S HN 0.623 nan 8.310 nan 0.000 0.498 369 L N 4.692 125.984 121.223 0.116 0.000 2.592 369 L HA 0.331 4.663 4.340 -0.014 0.000 0.227 369 L C 1.384 178.390 176.870 0.226 0.000 1.127 369 L CA 0.280 55.248 54.840 0.212 0.000 0.884 369 L CB -1.148 41.086 42.059 0.292 0.000 1.065 369 L HN 1.018 nan 8.230 nan 0.000 0.457 370 G N 0.443 109.316 108.800 0.122 0.000 2.627 370 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.214 370 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.214 370 G C -0.779 174.127 174.900 0.009 0.000 1.331 370 G CA -0.766 44.330 45.100 -0.007 0.000 0.891 370 G HN 0.217 nan 8.290 nan 0.000 0.539 371 N N -0.572 118.045 118.700 -0.138 0.000 2.487 371 N HA 0.809 5.541 4.740 -0.014 0.000 0.292 371 N C -0.703 174.644 175.510 -0.271 0.000 1.108 371 N CA 0.036 53.063 53.050 -0.038 0.000 0.956 371 N CB 0.791 39.269 38.487 -0.015 0.000 1.176 371 N HN 0.446 nan 8.380 nan 0.000 0.484 372 F N -0.676 119.361 119.950 0.145 0.000 2.599 372 F HA 0.565 5.084 4.527 -0.014 0.000 0.311 372 F C 0.115 176.065 175.800 0.249 0.000 1.076 372 F CA -0.651 57.447 58.000 0.162 0.000 0.937 372 F CB 1.873 41.046 39.000 0.288 0.000 1.282 372 F HN 0.201 nan 8.300 nan 0.000 0.460 373 S N 0.665 116.398 115.700 0.054 0.000 2.599 373 S HA 0.400 4.862 4.470 -0.014 0.000 0.294 373 S C 0.266 174.249 174.600 -1.028 0.000 1.094 373 S CA -0.529 57.514 58.200 -0.261 0.000 0.931 373 S CB 1.955 65.074 63.200 -0.135 0.000 1.093 373 S HN 0.902 nan 8.310 nan 0.000 0.488 374 N N 1.145 118.889 118.700 -1.593 0.000 1.771 374 N HA -0.244 4.488 4.740 -0.014 0.000 0.215 374 N C -0.266 174.638 175.510 -1.010 0.000 0.901 374 N CA 2.273 54.665 53.050 -1.098 0.000 4.070 374 N CB -1.183 36.997 38.487 -0.512 0.000 0.698 374 N HN 1.003 nan 8.380 nan 0.000 0.274 375 H N -0.862 117.628 119.070 -0.966 0.000 3.003 375 H HA 0.624 5.172 4.556 -0.014 0.000 0.327 375 H C -1.325 173.984 175.328 -0.033 0.000 1.353 375 H CA -0.374 55.517 56.048 -0.261 0.000 1.142 375 H CB 1.248 30.989 29.762 -0.035 0.000 1.864 375 H HN 0.226 nan 8.280 nan 0.000 0.529 376 I N 1.462 122.292 120.570 0.433 0.000 2.582 376 I HA 0.377 4.538 4.170 -0.014 0.000 0.292 376 I C -1.148 175.120 176.117 0.252 0.000 1.066 376 I CA -0.316 61.132 61.300 0.247 0.000 1.053 376 I CB 2.216 40.200 38.000 -0.028 0.000 1.241 376 I HN 0.709 nan 8.210 nan 0.000 0.421 377 T N 7.847 122.536 114.554 0.225 0.000 2.792 377 T HA 0.640 4.982 4.350 -0.014 0.000 0.280 377 T C -0.609 174.168 174.700 0.129 0.000 0.990 377 T CA -0.405 61.796 62.100 0.168 0.000 0.960 377 T CB 1.116 70.073 68.868 0.149 0.000 0.939 377 T HN 0.338 nan 8.240 nan 0.000 0.439 378 L N 1.907 123.194 121.223 0.108 0.000 2.393 378 L HA 0.500 4.832 4.340 -0.014 0.000 0.260 378 L C -0.547 176.374 176.870 0.085 0.000 1.002 378 L CA -1.303 53.591 54.840 0.091 0.000 0.818 378 L CB 2.185 44.288 42.059 0.073 0.000 1.369 378 L HN 0.481 nan 8.230 nan 0.000 0.412 379 D N 1.911 122.355 120.400 0.073 0.000 2.383 379 D HA 0.261 4.893 4.640 -0.014 0.000 0.252 379 D C -0.647 175.687 176.300 0.058 0.000 1.166 379 D CA 0.281 54.316 54.000 0.058 0.000 0.879 379 D CB 1.864 42.691 40.800 0.045 0.000 1.164 379 D HN 0.011 nan 8.370 nan 0.000 0.462 380 V N 4.730 124.678 119.914 0.057 0.000 2.483 380 V HA 0.270 4.382 4.120 -0.014 0.000 0.297 380 V C -2.203 173.907 176.094 0.028 0.000 1.027 380 V CA -1.832 60.501 62.300 0.055 0.000 0.855 380 V CB 1.980 33.855 31.823 0.087 0.000 0.995 380 V HN 0.338 nan 8.190 nan 0.000 0.424 381 P HA 0.187 nan 4.420 nan 0.000 0.270 381 P C -0.122 177.147 177.300 -0.051 0.000 1.223 381 P CA -0.043 63.032 63.100 -0.042 0.000 0.785 381 P CB 0.492 32.147 31.700 -0.075 0.000 0.923 382 A N 1.876 124.635 122.820 -0.102 0.000 2.567 382 A HA -0.052 4.260 4.320 -0.014 0.000 0.240 382 A C 0.352 177.819 177.584 -0.195 0.000 1.053 382 A CA 0.418 52.357 52.037 -0.164 0.000 0.755 382 A CB -1.409 17.411 19.000 -0.301 0.000 0.978 382 A HN 0.854 nan 8.150 nan 0.000 0.507 383 H N -0.255 118.701 119.070 -0.191 0.000 2.776 383 H HA -0.211 4.337 4.556 -0.013 0.000 0.300 383 H C 0.815 175.924 175.328 -0.364 0.000 1.161 383 H CA 0.199 55.977 56.048 -0.450 0.000 1.147 383 H CB -1.377 27.742 29.762 -1.072 0.000 1.366 383 H HN 1.026 nan 8.280 nan 0.000 0.397 384 G N -0.023 108.770 108.800 -0.012 0.000 2.600 384 G HA2 0.662 4.614 3.960 -0.014 0.000 0.303 384 G HA3 0.662 4.614 3.960 -0.014 0.000 0.303 384 G C -0.182 174.758 174.900 0.068 0.000 1.253 384 G CA -0.137 44.951 45.100 -0.019 0.000 0.974 384 G HN 0.436 nan 8.290 nan 0.000 0.483 385 V N -2.368 117.582 119.914 0.059 0.000 2.962 385 V HA 0.840 4.952 4.120 -0.014 0.000 0.313 385 V C -0.970 175.201 176.094 0.127 0.000 1.099 385 V CA -1.487 60.886 62.300 0.120 0.000 0.971 385 V CB 2.130 34.056 31.823 0.172 0.000 1.028 385 V HN 0.633 nan 8.190 nan 0.000 0.430 386 R N 2.337 122.928 120.500 0.152 0.000 2.437 386 R HA 0.678 5.010 4.340 -0.014 0.000 0.310 386 R C -1.386 175.029 176.300 0.191 0.000 0.955 386 R CA -0.664 55.542 56.100 0.177 0.000 0.851 386 R CB 1.811 32.185 30.300 0.124 0.000 1.161 386 R HN 0.829 nan 8.270 nan 0.000 0.446 387 L N 4.644 126.015 121.223 0.246 0.000 2.298 387 L HA 0.505 4.837 4.340 -0.014 0.000 0.284 387 L C -1.270 175.634 176.870 0.057 0.000 1.013 387 L CA -0.225 54.700 54.840 0.140 0.000 0.824 387 L CB 0.893 43.007 42.059 0.091 0.000 1.221 387 L HN 0.497 nan 8.230 nan 0.000 0.418 388 L N 4.561 125.815 121.223 0.052 0.000 2.354 388 L HA 0.616 4.947 4.340 -0.014 0.000 0.269 388 L C -0.437 176.472 176.870 0.065 0.000 1.005 388 L CA -0.832 54.035 54.840 0.045 0.000 0.819 388 L CB 1.959 44.071 42.059 0.088 0.000 1.311 388 L HN 0.539 nan 8.230 nan 0.000 0.423 389 K N 1.925 122.343 120.400 0.029 0.000 2.358 389 K HA 0.493 4.805 4.320 -0.014 0.000 0.260 389 K C -1.511 175.134 176.600 0.074 0.000 0.956 389 K CA -0.551 55.780 56.287 0.074 0.000 0.834 389 K CB 1.095 33.603 32.500 0.013 0.000 1.102 389 K HN 0.258 nan 8.250 nan 0.000 0.431 390 F N 4.545 124.471 119.950 -0.039 0.000 2.420 390 F HA 0.200 4.719 4.527 -0.014 0.000 0.352 390 F C 1.327 177.147 175.800 0.034 0.000 1.108 390 F CA -0.605 57.395 58.000 -0.001 0.000 1.162 390 F CB 1.209 40.206 39.000 -0.004 0.000 1.118 390 F HN 0.459 nan 8.300 nan 0.000 0.510 391 M N 1.030 120.708 119.600 0.131 0.000 2.618 391 M HA 0.057 4.529 4.480 -0.014 0.000 0.240 391 M C -0.072 176.287 176.300 0.099 0.000 1.123 391 M CA 0.768 56.122 55.300 0.089 0.000 1.060 391 M CB -0.891 31.737 32.600 0.046 0.000 1.535 391 M HN 0.478 nan 8.290 nan 0.000 0.507 392 D N -1.231 119.256 120.400 0.145 0.000 2.677 392 D HA 0.308 4.940 4.640 -0.014 0.000 0.298 392 D C -1.311 175.050 176.300 0.101 0.000 1.250 392 D CA -0.194 53.860 54.000 0.091 0.000 0.888 392 D CB 1.969 42.798 40.800 0.049 0.000 1.397 392 D HN -0.085 nan 8.370 nan 0.000 0.461 393 S N -0.808 114.844 115.700 -0.080 0.000 2.537 393 S HA 0.672 5.134 4.470 -0.014 0.000 0.301 393 S C 0.221 174.394 174.600 -0.712 0.000 1.092 393 S CA 0.039 57.990 58.200 -0.415 0.000 1.048 393 S CB 1.437 64.447 63.200 -0.316 0.000 1.053 393 S HN 0.465 nan 8.310 nan 0.000 0.501 394 A N 3.026 124.950 122.820 -1.494 0.000 2.251 394 A HA 0.279 4.590 4.320 -0.014 0.000 0.209 394 A C 0.869 178.075 177.584 -0.631 0.000 1.187 394 A CA 0.047 51.560 52.037 -0.874 0.000 0.823 394 A CB -0.608 17.963 19.000 -0.716 0.000 0.846 394 A HN 0.715 nan 8.150 nan 0.000 0.486 395 T N 1.653 115.770 114.554 -0.727 0.000 2.870 395 T HA 0.285 4.626 4.350 -0.014 0.000 0.300 395 T C 0.336 174.912 174.700 -0.206 0.000 0.989 395 T CA 0.379 62.246 62.100 -0.389 0.000 1.139 395 T CB 0.692 69.372 68.868 -0.314 0.000 0.920 395 T HN 0.230 nan 8.240 nan 0.000 0.537 396 S N 2.729 118.358 115.700 -0.118 0.000 2.525 396 S HA 0.369 4.831 4.470 -0.014 0.000 0.278 396 S C 0.782 175.355 174.600 -0.045 0.000 1.234 396 S CA -0.794 57.365 58.200 -0.067 0.000 1.058 396 S CB 1.022 64.200 63.200 -0.037 0.000 0.983 396 S HN 0.740 nan 8.310 nan 0.000 0.495 397 S N 0.000 115.679 115.700 -0.035 0.000 2.498 397 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 397 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 397 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517