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 2vmj_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCT PHPFMSGTLM VLPRDGLKDP DATA SEQUENCE QGKPLHYDRA YTIGEFDLYI PKGPDGKYKD YATLAESYGD TVQVMRTLTP DATA SEQUENCE SHIVFNGKVG ALTGANALTA KVGETVLLIH SQANRDTRPH LIGGHGDWVW DATA SEQUENCE ETGKFANPPQ RDLETWFIRG GSAGAALYTF KQPGVYAYLN HNLIEAFELG DATA SEQUENCE AAGHIKVEGK WNDDLMKQIK APAPIP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.233 176.300 -0.112 0.000 2.045 2 D CA 0.000 53.974 54.000 -0.042 0.000 0.868 2 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 3 A N 2.813 125.493 122.820 -0.233 0.000 1.897 3 A HA -0.110 3.246 4.320 -1.606 0.000 0.215 3 A C 1.485 178.895 177.584 -0.290 0.000 1.181 3 A CA 1.582 53.311 52.037 -0.513 0.000 0.620 3 A CB -0.198 18.245 19.000 -0.929 0.000 0.821 3 A HN 0.682 nan 8.150 nan 0.000 0.443 4 D N 0.053 120.358 120.400 -0.159 0.000 2.149 4 D HA -0.127 3.549 4.640 -1.606 0.000 0.198 4 D C 1.980 178.266 176.300 -0.024 0.000 0.990 4 D CA 1.989 55.957 54.000 -0.053 0.000 0.839 4 D CB -0.138 40.632 40.800 -0.051 0.000 0.948 4 D HN 0.560 nan 8.370 nan 0.000 0.460 5 K N 0.531 120.903 120.400 -0.047 0.000 2.551 5 K HA 0.109 3.466 4.320 -1.606 0.000 0.192 5 K C 1.088 177.678 176.600 -0.015 0.000 1.027 5 K CA 0.273 56.540 56.287 -0.033 0.000 1.059 5 K CB -0.742 31.739 32.500 -0.032 0.000 0.831 5 K HN 0.139 nan 8.250 nan 0.000 0.508 6 L N 0.534 121.759 121.223 0.002 0.000 2.375 6 L HA 0.402 3.778 4.340 -1.606 0.000 0.268 6 L C -2.236 174.707 176.870 0.122 0.000 1.058 6 L CA -2.543 52.313 54.840 0.026 0.000 0.803 6 L CB 1.804 43.847 42.059 -0.026 0.000 1.212 6 L HN 0.026 nan 8.230 nan 0.000 0.451 7 P HA 0.054 nan 4.420 nan 0.000 0.267 7 P C -1.242 176.177 177.300 0.197 0.000 1.200 7 P CA 0.184 63.349 63.100 0.110 0.000 0.772 7 P CB 0.280 32.005 31.700 0.041 0.000 0.855 8 H N 0.138 119.171 119.070 -0.061 0.000 2.489 8 H HA 0.391 3.983 4.556 -1.606 0.000 0.343 8 H C -0.316 174.964 175.328 -0.081 0.000 1.086 8 H CA -0.643 55.360 56.048 -0.075 0.000 1.198 8 H CB 1.621 31.335 29.762 -0.080 0.000 1.490 8 H HN 0.318 nan 8.280 nan 0.000 0.504 9 T N 3.165 117.697 114.554 -0.036 0.000 2.885 9 T HA 0.325 3.711 4.350 -1.606 0.000 0.285 9 T C -0.146 174.457 174.700 -0.161 0.000 1.019 9 T CA -1.063 60.988 62.100 -0.081 0.000 1.010 9 T CB 1.922 70.735 68.868 -0.091 0.000 1.022 9 T HN 0.413 nan 8.240 nan 0.000 0.466 10 K N 1.781 122.088 120.400 -0.153 0.000 2.339 10 K HA 0.612 3.969 4.320 -1.606 0.000 0.264 10 K C -1.057 175.392 176.600 -0.252 0.000 0.986 10 K CA -0.703 55.462 56.287 -0.204 0.000 0.866 10 K CB 1.756 34.188 32.500 -0.115 0.000 1.103 10 K HN 0.291 nan 8.250 nan 0.000 0.441 11 V N 2.565 122.220 119.914 -0.431 0.000 2.427 11 V HA 0.194 3.350 4.120 -1.606 0.000 0.286 11 V C 0.130 176.084 176.094 -0.233 0.000 1.034 11 V CA -0.660 61.388 62.300 -0.420 0.000 0.893 11 V CB 1.687 33.071 31.823 -0.730 0.000 0.982 11 V HN 0.720 nan 8.190 nan 0.000 0.452 12 T N 6.900 121.372 114.554 -0.135 0.000 2.729 12 T HA 0.493 3.879 4.350 -1.606 0.000 0.296 12 T C 0.032 174.741 174.700 0.014 0.000 0.928 12 T CA -0.064 62.017 62.100 -0.030 0.000 1.045 12 T CB 0.092 68.961 68.868 0.002 0.000 0.902 12 T HN 0.330 nan 8.240 nan 0.000 0.500 13 L N 3.836 125.111 121.223 0.087 0.000 2.439 13 L HA 0.670 4.046 4.340 -1.606 0.000 0.261 13 L C 0.409 177.376 176.870 0.162 0.000 1.153 13 L CA -0.706 54.234 54.840 0.165 0.000 0.808 13 L CB 0.736 42.906 42.059 0.184 0.000 1.126 13 L HN 0.391 nan 8.230 nan 0.000 0.460 14 V N -1.169 118.862 119.914 0.195 0.000 3.102 14 V HA 0.844 4.000 4.120 -1.606 0.000 0.312 14 V C -0.096 176.085 176.094 0.145 0.000 1.135 14 V CA -1.103 61.291 62.300 0.157 0.000 1.022 14 V CB 1.571 33.490 31.823 0.162 0.000 1.056 14 V HN 0.820 nan 8.190 nan 0.000 0.436 15 A N 2.525 125.419 122.820 0.123 0.000 2.440 15 A HA 0.699 4.055 4.320 -1.606 0.000 0.251 15 A C -2.278 175.378 177.584 0.120 0.000 1.089 15 A CA -1.191 50.914 52.037 0.114 0.000 0.779 15 A CB -0.616 18.441 19.000 0.096 0.000 1.022 15 A HN 0.823 nan 8.150 nan 0.000 0.492 16 P HA 0.054 nan 4.420 nan 0.000 0.266 16 P C -1.798 175.572 177.300 0.118 0.000 1.193 16 P CA -0.638 62.532 63.100 0.116 0.000 0.770 16 P CB 0.159 31.922 31.700 0.105 0.000 0.836 17 P HA -0.028 nan 4.420 nan 0.000 0.245 17 P C -0.161 177.286 177.300 0.246 0.000 1.212 17 P CA 0.712 63.918 63.100 0.176 0.000 0.774 17 P CB 0.359 32.157 31.700 0.163 0.000 0.999 18 Q N 0.334 120.251 119.800 0.196 0.000 2.354 18 Q HA 0.324 3.700 4.340 -1.606 0.000 0.244 18 Q C -0.060 176.006 176.000 0.109 0.000 0.969 18 Q CA -0.428 55.463 55.803 0.145 0.000 0.885 18 Q CB 1.166 29.981 28.738 0.128 0.000 1.241 18 Q HN -0.086 nan 8.270 nan 0.000 0.461 19 V N 2.101 122.058 119.914 0.072 0.000 2.448 19 V HA 0.144 3.300 4.120 -1.606 0.000 0.295 19 V C 0.340 176.490 176.094 0.093 0.000 1.025 19 V CA -0.981 61.348 62.300 0.048 0.000 0.859 19 V CB 1.168 32.980 31.823 -0.018 0.000 0.988 19 V HN 0.857 nan 8.190 nan 0.000 0.431 20 H N 3.690 122.866 119.070 0.178 0.000 3.073 20 H HA 0.048 3.641 4.556 -1.606 0.000 0.340 20 H C -2.594 172.906 175.328 0.286 0.000 1.054 20 H CA -1.342 54.824 56.048 0.196 0.000 1.372 20 H CB -0.081 29.797 29.762 0.193 0.000 1.314 20 H HN 0.335 nan 8.280 nan 0.000 0.603 21 P HA 0.042 nan 4.420 nan 0.000 0.266 21 P C -0.232 177.253 177.300 0.308 0.000 1.195 21 P CA 0.761 63.969 63.100 0.180 0.000 0.768 21 P CB 0.378 32.150 31.700 0.119 0.000 0.838 22 H N -0.568 118.572 119.070 0.116 0.000 3.014 22 H HA 0.420 4.012 4.556 -1.606 0.000 0.337 22 H C -1.152 174.238 175.328 0.105 0.000 1.320 22 H CA -0.895 55.239 56.048 0.144 0.000 1.128 22 H CB 0.969 30.787 29.762 0.092 0.000 1.862 22 H HN 0.312 nan 8.280 nan 0.000 0.536 23 E N 0.864 121.211 120.200 0.245 0.000 2.301 23 E HA 0.128 3.514 4.350 -1.606 0.000 0.275 23 E C 0.186 176.977 176.600 0.318 0.000 1.030 23 E CA -0.344 56.154 56.400 0.164 0.000 0.852 23 E CB 2.409 32.191 29.700 0.137 0.000 1.060 23 E HN 0.496 nan 8.360 nan 0.000 0.401 24 Q N 1.086 120.954 119.800 0.114 0.000 1.608 24 Q HA 0.176 3.552 4.340 -1.606 0.000 0.634 24 Q C 0.154 176.240 176.000 0.143 0.000 0.919 24 Q CA 0.003 55.872 55.803 0.109 0.000 0.853 24 Q CB -0.134 28.523 28.738 -0.135 0.000 1.994 24 Q HN 0.607 nan 8.270 nan 0.000 0.325 25 A N 0.802 123.631 122.820 0.014 0.000 2.511 25 A HA 0.228 3.584 4.320 -1.606 0.000 0.242 25 A C -0.190 177.362 177.584 -0.054 0.000 1.069 25 A CA 0.602 52.631 52.037 -0.012 0.000 0.763 25 A CB 0.238 19.216 19.000 -0.037 0.000 1.001 25 A HN 0.293 nan 8.150 nan 0.000 0.498 26 T N 1.548 116.035 114.554 -0.112 0.000 2.937 26 T HA 0.296 3.682 4.350 -1.606 0.000 0.297 26 T C 0.991 175.616 174.700 -0.125 0.000 0.991 26 T CA -0.474 61.528 62.100 -0.164 0.000 0.990 26 T CB 0.928 69.581 68.868 -0.357 0.000 0.991 26 T HN 0.485 nan 8.240 nan 0.000 0.440 27 K N 2.371 122.718 120.400 -0.088 0.000 2.283 27 K HA 0.081 3.437 4.320 -1.606 0.000 0.202 27 K C 1.577 178.137 176.600 -0.067 0.000 1.048 27 K CA 0.742 56.990 56.287 -0.065 0.000 0.948 27 K CB -0.329 32.142 32.500 -0.049 0.000 0.742 27 K HN 0.735 nan 8.250 nan 0.000 0.458 28 S N -0.270 115.378 115.700 -0.087 0.000 2.572 28 S HA 0.305 3.811 4.470 -1.606 0.000 0.262 28 S C 0.634 175.191 174.600 -0.071 0.000 1.375 28 S CA 0.060 58.213 58.200 -0.078 0.000 0.996 28 S CB 0.385 63.529 63.200 -0.093 0.000 0.892 28 S HN 0.539 nan 8.310 nan 0.000 0.562 29 G N 1.109 109.883 108.800 -0.043 0.000 2.537 29 G HA2 0.594 3.590 3.960 -1.606 0.000 0.323 29 G HA3 0.594 3.590 3.960 -1.606 0.000 0.323 29 G C -2.995 171.902 174.900 -0.004 0.000 1.207 29 G CA -1.723 43.364 45.100 -0.021 0.000 0.976 29 G HN 0.600 nan 8.290 nan 0.000 0.487 30 P HA 0.267 nan 4.420 nan 0.000 0.255 30 P C 0.162 177.497 177.300 0.057 0.000 1.151 30 P CA 0.641 63.775 63.100 0.056 0.000 0.767 30 P CB 0.064 31.818 31.700 0.091 0.000 0.736 31 K N 2.062 122.495 120.400 0.054 0.000 2.238 31 K HA 0.595 3.951 4.320 -1.606 0.000 0.239 31 K C -0.582 176.026 176.600 0.013 0.000 0.987 31 K CA -0.662 55.639 56.287 0.023 0.000 0.857 31 K CB 1.119 33.623 32.500 0.007 0.000 1.154 31 K HN 0.239 nan 8.250 nan 0.000 0.439 32 V N 2.210 122.056 119.914 -0.113 0.000 2.350 32 V HA 0.344 3.500 4.120 -1.606 0.000 0.276 32 V C -0.451 175.484 176.094 -0.265 0.000 1.028 32 V CA -0.816 61.335 62.300 -0.249 0.000 0.860 32 V CB 1.152 32.575 31.823 -0.667 0.000 0.990 32 V HN 0.569 nan 8.190 nan 0.000 0.453 33 V N 5.000 124.795 119.914 -0.198 0.000 2.439 33 V HA 0.409 3.565 4.120 -1.606 0.000 0.282 33 V C 0.117 175.996 176.094 -0.359 0.000 1.039 33 V CA -0.656 61.481 62.300 -0.272 0.000 0.913 33 V CB 1.461 33.169 31.823 -0.192 0.000 0.983 33 V HN 0.857 nan 8.190 nan 0.000 0.460 34 E N 3.695 123.617 120.200 -0.462 0.000 2.151 34 E HA 0.609 3.995 4.350 -1.606 0.000 0.275 34 E C -1.492 174.815 176.600 -0.488 0.000 0.936 34 E CA -0.257 55.946 56.400 -0.328 0.000 0.777 34 E CB 1.693 31.287 29.700 -0.177 0.000 1.108 34 E HN 0.563 nan 8.360 nan 0.000 0.401 35 F N 0.642 120.540 119.950 -0.087 0.000 2.577 35 F HA 0.440 4.004 4.527 -1.604 0.000 0.318 35 F C 0.306 176.082 175.800 -0.040 0.000 1.065 35 F CA -0.730 57.227 58.000 -0.071 0.000 0.929 35 F CB 2.518 41.469 39.000 -0.081 0.000 1.237 35 F HN 0.192 nan 8.300 nan 0.000 0.468 36 T N 3.370 118.037 114.554 0.188 0.000 2.893 36 T HA 0.724 4.110 4.350 -1.606 0.000 0.293 36 T C -1.048 173.726 174.700 0.123 0.000 1.027 36 T CA -0.491 61.683 62.100 0.124 0.000 0.988 36 T CB 0.926 69.841 68.868 0.079 0.000 1.043 36 T HN 0.584 nan 8.240 nan 0.000 0.461 37 M N 2.709 122.379 119.600 0.116 0.000 2.446 37 M HA 0.409 3.926 4.480 -1.606 0.000 0.294 37 M C -0.972 175.426 176.300 0.163 0.000 1.158 37 M CA -0.705 54.678 55.300 0.139 0.000 0.899 37 M CB 2.864 35.538 32.600 0.123 0.000 1.687 37 M HN 0.528 nan 8.290 nan 0.000 0.455 38 T N 3.579 118.227 114.554 0.157 0.000 2.809 38 T HA 0.540 3.926 4.350 -1.606 0.000 0.296 38 T C -0.031 174.735 174.700 0.110 0.000 1.015 38 T CA -0.494 61.679 62.100 0.121 0.000 0.954 38 T CB 0.289 69.209 68.868 0.086 0.000 0.950 38 T HN 0.432 nan 8.240 nan 0.000 0.450 39 I N 2.848 123.466 120.570 0.080 0.000 2.692 39 I HA 0.171 3.378 4.170 -1.606 0.000 0.284 39 I C 0.858 176.951 176.117 -0.040 0.000 1.159 39 I CA 0.262 61.533 61.300 -0.048 0.000 1.423 39 I CB 0.464 38.400 38.000 -0.106 0.000 1.380 39 I HN 0.502 nan 8.210 nan 0.000 0.580 40 E N 6.226 126.367 120.200 -0.098 0.000 2.302 40 E HA 0.255 3.641 4.350 -1.606 0.000 0.263 40 E C -1.237 175.312 176.600 -0.084 0.000 0.897 40 E CA -0.545 55.822 56.400 -0.054 0.000 0.809 40 E CB 1.300 30.987 29.700 -0.022 0.000 1.270 40 E HN 0.550 nan 8.360 nan 0.000 0.410 41 E N 3.249 123.421 120.200 -0.047 0.000 2.331 41 E HA 0.293 3.679 4.350 -1.606 0.000 0.272 41 E C -0.373 176.210 176.600 -0.029 0.000 1.036 41 E CA -0.060 56.314 56.400 -0.044 0.000 0.864 41 E CB 1.118 30.817 29.700 -0.002 0.000 1.035 41 E HN 0.398 nan 8.360 nan 0.000 0.408 42 K N 0.928 121.310 120.400 -0.030 0.000 2.660 42 K HA 0.326 3.682 4.320 -1.606 0.000 0.285 42 K C -1.361 175.230 176.600 -0.015 0.000 0.997 42 K CA -1.064 55.213 56.287 -0.018 0.000 0.861 42 K CB 1.153 33.641 32.500 -0.019 0.000 1.469 42 K HN 0.179 nan 8.250 nan 0.000 0.395 43 K N 1.704 122.101 120.400 -0.005 0.000 2.185 43 K HA 0.396 3.752 4.320 -1.606 0.000 0.271 43 K C -0.892 175.695 176.600 -0.021 0.000 1.013 43 K CA -0.333 55.952 56.287 -0.003 0.000 0.943 43 K CB 0.805 33.311 32.500 0.011 0.000 0.998 43 K HN 0.609 nan 8.250 nan 0.000 0.468 44 M N 2.807 122.385 119.600 -0.036 0.000 2.446 44 M HA 0.237 3.753 4.480 -1.606 0.000 0.294 44 M C -1.070 175.188 176.300 -0.070 0.000 1.158 44 M CA -1.122 54.145 55.300 -0.054 0.000 0.899 44 M CB 2.358 34.913 32.600 -0.075 0.000 1.687 44 M HN 0.181 nan 8.290 nan 0.000 0.455 45 V N 3.646 123.521 119.914 -0.065 0.000 2.488 45 V HA 0.121 3.278 4.120 -1.606 0.000 0.277 45 V C 0.594 176.623 176.094 -0.109 0.000 1.046 45 V CA -0.051 62.201 62.300 -0.079 0.000 0.986 45 V CB 0.796 32.589 31.823 -0.051 0.000 0.989 45 V HN 0.841 nan 8.190 nan 0.000 0.475 46 I N 0.916 121.383 120.570 -0.172 0.000 4.181 46 I HA 0.413 3.620 4.170 -1.606 0.000 0.331 46 I C 0.337 176.333 176.117 -0.202 0.000 1.312 46 I CA 0.046 61.218 61.300 -0.215 0.000 1.146 46 I CB 0.118 37.927 38.000 -0.319 0.000 1.074 46 I HN 0.633 nan 8.210 nan 0.000 0.402 47 D N -0.937 119.364 120.400 -0.166 0.000 2.714 47 D HA 0.232 3.908 4.640 -1.606 0.000 0.278 47 D C 0.073 176.354 176.300 -0.032 0.000 1.102 47 D CA -0.573 53.383 54.000 -0.073 0.000 1.108 47 D CB 0.247 41.042 40.800 -0.010 0.000 1.444 47 D HN -0.138 nan 8.370 nan 0.000 0.568 48 D N -1.033 119.367 120.400 -0.001 0.000 2.371 48 D HA -0.054 3.622 4.640 -1.606 0.000 0.221 48 D C 0.855 177.161 176.300 0.011 0.000 0.986 48 D CA 0.771 54.774 54.000 0.004 0.000 0.899 48 D CB 0.194 41.000 40.800 0.011 0.000 0.902 48 D HN 0.603 nan 8.370 nan 0.000 0.530 49 K N -0.912 119.501 120.400 0.020 0.000 2.537 49 K HA 0.381 3.738 4.320 -1.606 0.000 0.206 49 K C 0.966 177.583 176.600 0.028 0.000 1.041 49 K CA 0.074 56.381 56.287 0.033 0.000 1.090 49 K CB 0.581 33.117 32.500 0.060 0.000 0.833 49 K HN -0.070 nan 8.250 nan 0.000 0.493 50 G N 0.944 109.745 108.800 0.003 0.000 2.159 50 G HA2 -0.262 2.734 3.960 -1.606 0.000 0.256 50 G HA3 -0.262 2.734 3.960 -1.606 0.000 0.256 50 G C 0.074 174.963 174.900 -0.019 0.000 0.977 50 G CA 0.348 45.444 45.100 -0.007 0.000 0.652 50 G HN 0.396 nan 8.290 nan 0.000 0.531 51 T N 2.020 116.551 114.554 -0.038 0.000 2.902 51 T HA 0.457 3.843 4.350 -1.606 0.000 0.301 51 T C 0.915 175.533 174.700 -0.137 0.000 1.012 51 T CA 0.996 63.043 62.100 -0.089 0.000 1.151 51 T CB 1.119 69.838 68.868 -0.249 0.000 0.946 51 T HN 1.030 nan 8.240 nan 0.000 0.542 52 T N 1.116 115.616 114.554 -0.089 0.000 2.918 52 T HA 0.700 4.086 4.350 -1.606 0.000 0.286 52 T C -0.700 173.956 174.700 -0.074 0.000 1.026 52 T CA -1.112 60.943 62.100 -0.075 0.000 1.031 52 T CB 1.373 70.227 68.868 -0.023 0.000 1.046 52 T HN 0.393 nan 8.240 nan 0.000 0.479 53 L N 1.424 122.604 121.223 -0.072 0.000 2.362 53 L HA 0.488 3.864 4.340 -1.606 0.000 0.275 53 L C -0.447 176.426 176.870 0.005 0.000 0.998 53 L CA -0.519 54.294 54.840 -0.045 0.000 0.820 53 L CB 2.116 44.105 42.059 -0.118 0.000 1.270 53 L HN 0.608 nan 8.230 nan 0.000 0.415 54 Q N 4.298 124.133 119.800 0.057 0.000 2.381 54 Q HA 0.455 3.831 4.340 -1.606 0.000 0.243 54 Q C -0.342 175.689 176.000 0.052 0.000 1.154 54 Q CA 0.060 55.898 55.803 0.058 0.000 0.899 54 Q CB 0.961 29.746 28.738 0.079 0.000 1.396 54 Q HN 0.770 nan 8.270 nan 0.000 0.485 55 A N 3.287 126.116 122.820 0.015 0.000 2.281 55 A HA 0.851 4.207 4.320 -1.606 0.000 0.329 55 A C -0.313 177.240 177.584 -0.052 0.000 1.122 55 A CA -0.563 51.478 52.037 0.006 0.000 0.850 55 A CB 0.934 19.905 19.000 -0.048 0.000 1.207 55 A HN 0.680 nan 8.150 nan 0.000 0.495 56 M N 0.943 120.481 119.600 -0.104 0.000 2.393 56 M HA 0.493 4.009 4.480 -1.606 0.000 0.299 56 M C -0.375 175.774 176.300 -0.252 0.000 1.103 56 M CA -0.208 54.950 55.300 -0.237 0.000 0.910 56 M CB 2.741 35.093 32.600 -0.414 0.000 1.659 56 M HN 0.833 nan 8.290 nan 0.000 0.445 57 T N -1.074 113.320 114.554 -0.267 0.000 2.906 57 T HA 0.752 4.138 4.350 -1.606 0.000 0.295 57 T C -0.968 173.582 174.700 -0.251 0.000 1.061 57 T CA -0.719 61.264 62.100 -0.195 0.000 1.000 57 T CB 1.075 69.894 68.868 -0.081 0.000 1.103 57 T HN 0.296 nan 8.240 nan 0.000 0.486 58 F N 2.318 122.263 119.950 -0.008 0.000 2.420 58 F HA 0.428 3.990 4.527 -1.608 0.000 0.352 58 F C 1.319 177.147 175.800 0.046 0.000 1.108 58 F CA -0.252 57.770 58.000 0.038 0.000 1.162 58 F CB 0.502 39.581 39.000 0.131 0.000 1.118 58 F HN 0.729 nan 8.300 nan 0.000 0.510 59 N N 1.886 120.710 118.700 0.207 0.000 2.828 59 N HA -0.212 3.564 4.740 -1.606 0.000 0.248 59 N C 1.045 176.611 175.510 0.093 0.000 1.044 59 N CA 1.422 54.559 53.050 0.144 0.000 0.851 59 N CB -1.238 37.346 38.487 0.163 0.000 1.136 59 N HN 1.077 nan 8.380 nan 0.000 0.572 60 G N -2.306 106.530 108.800 0.060 0.000 2.217 60 G HA2 -0.256 2.741 3.960 -1.606 0.000 0.246 60 G HA3 -0.256 2.741 3.960 -1.606 0.000 0.246 60 G C -0.023 174.889 174.900 0.022 0.000 0.990 60 G CA 0.937 46.055 45.100 0.030 0.000 0.627 60 G HN 1.457 nan 8.290 nan 0.000 0.522 61 S N -0.354 115.373 115.700 0.045 0.000 2.532 61 S HA 0.837 4.343 4.470 -1.606 0.000 0.301 61 S C -0.336 174.271 174.600 0.011 0.000 1.083 61 S CA -0.719 57.503 58.200 0.036 0.000 1.025 61 S CB 2.152 65.396 63.200 0.073 0.000 1.056 61 S HN 0.341 nan 8.310 nan 0.000 0.494 62 M N 3.556 123.126 119.600 -0.049 0.000 2.114 62 M HA 0.423 3.939 4.480 -1.606 0.000 0.332 62 M C -2.433 173.922 176.300 0.092 0.000 1.014 62 M CA -2.156 53.058 55.300 -0.143 0.000 0.956 62 M CB 2.122 34.418 32.600 -0.506 0.000 1.551 62 M HN 0.563 nan 8.290 nan 0.000 0.427 63 P HA 0.210 nan 4.420 nan 0.000 0.277 63 P C 0.097 177.509 177.300 0.186 0.000 1.271 63 P CA -0.226 63.072 63.100 0.331 0.000 0.795 63 P CB 0.451 32.323 31.700 0.286 0.000 1.101 64 G N 0.534 109.460 108.800 0.210 0.000 2.750 64 G HA2 0.246 3.242 3.960 -1.606 0.000 0.250 64 G HA3 0.246 3.242 3.960 -1.606 0.000 0.250 64 G C -2.233 172.790 174.900 0.204 0.000 1.230 64 G CA -0.757 44.497 45.100 0.257 0.000 0.883 64 G HN 0.437 nan 8.290 nan 0.000 0.573 65 P HA 0.208 nan 4.420 nan 0.000 0.276 65 P C -0.319 177.091 177.300 0.183 0.000 1.244 65 P CA -0.216 62.989 63.100 0.175 0.000 0.801 65 P CB 0.899 32.698 31.700 0.165 0.000 1.006 66 T N 2.475 117.111 114.554 0.137 0.000 2.749 66 T HA 0.302 3.688 4.350 -1.606 0.000 0.295 66 T C 0.212 174.971 174.700 0.098 0.000 0.936 66 T CA -0.050 62.111 62.100 0.102 0.000 1.060 66 T CB -0.315 68.568 68.868 0.025 0.000 0.904 66 T HN 0.129 nan 8.240 nan 0.000 0.500 67 L N 4.579 125.810 121.223 0.014 0.000 2.290 67 L HA 0.452 3.828 4.340 -1.606 0.000 0.284 67 L C -0.103 176.770 176.870 0.005 0.000 1.078 67 L CA -0.184 54.555 54.840 -0.168 0.000 0.815 67 L CB 1.142 42.759 42.059 -0.736 0.000 1.162 67 L HN 0.364 nan 8.230 nan 0.000 0.435 68 V N 4.494 124.570 119.914 0.269 0.000 2.448 68 V HA 0.790 3.946 4.120 -1.606 0.000 0.295 68 V C 0.038 176.252 176.094 0.200 0.000 1.025 68 V CA -0.612 61.720 62.300 0.054 0.000 0.859 68 V CB 1.748 33.343 31.823 -0.380 0.000 0.988 68 V HN 0.609 nan 8.190 nan 0.000 0.431 69 V N 2.036 121.964 119.914 0.023 0.000 3.087 69 V HA 0.770 3.926 4.120 -1.606 0.000 0.311 69 V C -1.094 174.863 176.094 -0.228 0.000 1.333 69 V CA -0.844 61.471 62.300 0.024 0.000 1.054 69 V CB 2.282 34.161 31.823 0.093 0.000 1.123 69 V HN 0.836 nan 8.190 nan 0.000 0.473 70 H N -0.801 118.311 119.070 0.070 0.000 2.797 70 H HA 0.585 4.178 4.556 -1.605 0.000 0.372 70 H C -0.619 174.727 175.328 0.030 0.000 1.168 70 H CA -0.343 55.741 56.048 0.061 0.000 1.163 70 H CB 1.516 31.307 29.762 0.049 0.000 1.778 70 H HN 0.920 nan 8.280 nan 0.000 0.551 71 E N 0.823 121.120 120.200 0.161 0.000 2.415 71 E HA 0.176 3.562 4.350 -1.606 0.000 0.260 71 E C 0.533 177.157 176.600 0.040 0.000 1.016 71 E CA 1.025 57.474 56.400 0.082 0.000 0.924 71 E CB -0.106 29.652 29.700 0.096 0.000 0.961 71 E HN 0.913 nan 8.360 nan 0.000 0.459 72 G N 4.474 113.249 108.800 -0.042 0.000 2.313 72 G HA2 -0.221 2.775 3.960 -1.606 0.000 0.215 72 G HA3 -0.221 2.775 3.960 -1.606 0.000 0.215 72 G C -0.026 174.785 174.900 -0.148 0.000 1.023 72 G CA -0.016 45.032 45.100 -0.087 0.000 0.626 72 G HN 0.638 nan 8.290 nan 0.000 0.503 73 D N 0.314 120.677 120.400 -0.062 0.000 2.364 73 D HA 0.448 4.125 4.640 -1.606 0.000 0.236 73 D C -0.039 176.125 176.300 -0.227 0.000 1.221 73 D CA 0.584 54.564 54.000 -0.034 0.000 0.891 73 D CB 0.222 41.045 40.800 0.038 0.000 1.190 73 D HN 0.287 nan 8.370 nan 0.000 0.449 74 Y N -0.760 119.434 120.300 -0.176 0.000 2.409 74 Y HA 0.384 3.971 4.550 -1.605 0.000 0.339 74 Y C 0.191 175.850 175.900 -0.401 0.000 1.033 74 Y CA -0.947 56.975 58.100 -0.297 0.000 1.094 74 Y CB 1.523 39.829 38.460 -0.257 0.000 1.210 74 Y HN -0.053 nan 8.280 nan 0.000 0.456 75 V N 3.530 123.083 119.914 -0.603 0.000 2.394 75 V HA 0.346 3.502 4.120 -1.606 0.000 0.282 75 V C -0.522 175.249 176.094 -0.539 0.000 1.031 75 V CA -0.737 61.183 62.300 -0.635 0.000 0.881 75 V CB 1.396 32.522 31.823 -1.163 0.000 0.982 75 V HN 0.738 nan 8.190 nan 0.000 0.451 76 Q N 4.115 123.768 119.800 -0.245 0.000 2.339 76 Q HA 0.622 3.998 4.340 -1.606 0.000 0.268 76 Q C -1.583 174.397 176.000 -0.034 0.000 1.027 76 Q CA -0.668 55.042 55.803 -0.154 0.000 0.759 76 Q CB 1.870 30.520 28.738 -0.147 0.000 1.244 76 Q HN 0.716 nan 8.270 nan 0.000 0.464 77 L N 3.104 124.327 121.223 -0.001 0.000 2.333 77 L HA 0.577 3.953 4.340 -1.606 0.000 0.280 77 L C -1.009 175.910 176.870 0.083 0.000 1.004 77 L CA 0.098 54.988 54.840 0.082 0.000 0.820 77 L CB 2.261 44.381 42.059 0.102 0.000 1.247 77 L HN 0.493 nan 8.230 nan 0.000 0.416 78 T N 6.368 120.974 114.554 0.087 0.000 2.738 78 T HA 0.414 3.800 4.350 -1.606 0.000 0.298 78 T C -0.579 174.182 174.700 0.101 0.000 0.962 78 T CA -0.020 62.128 62.100 0.081 0.000 0.972 78 T CB 0.407 69.312 68.868 0.062 0.000 0.928 78 T HN 0.478 nan 8.240 nan 0.000 0.474 79 L N 6.754 128.046 121.223 0.114 0.000 2.265 79 L HA 0.595 3.971 4.340 -1.606 0.000 0.289 79 L C -0.769 176.177 176.870 0.127 0.000 1.033 79 L CA -0.258 54.668 54.840 0.145 0.000 0.814 79 L CB 0.676 42.842 42.059 0.179 0.000 1.203 79 L HN 0.357 nan 8.230 nan 0.000 0.423 80 V N 4.705 124.695 119.914 0.126 0.000 2.513 80 V HA 0.527 3.683 4.120 -1.606 0.000 0.299 80 V C -0.381 175.774 176.094 0.102 0.000 1.035 80 V CA -0.703 61.657 62.300 0.099 0.000 0.889 80 V CB 1.776 33.647 31.823 0.081 0.000 0.988 80 V HN 0.791 nan 8.190 nan 0.000 0.440 81 N N 5.372 124.124 118.700 0.085 0.000 2.716 81 N HA 0.401 4.177 4.740 -1.606 0.000 0.253 81 N C -2.777 172.767 175.510 0.056 0.000 1.170 81 N CA -1.857 51.244 53.050 0.086 0.000 0.807 81 N CB 1.864 40.411 38.487 0.100 0.000 1.183 81 N HN 0.294 nan 8.380 nan 0.000 0.524 82 P HA -0.007 nan 4.420 nan 0.000 0.269 82 P C 0.476 177.790 177.300 0.024 0.000 1.211 82 P CA 0.020 63.140 63.100 0.034 0.000 0.781 82 P CB 0.749 32.468 31.700 0.032 0.000 0.877 83 A N 2.102 124.932 122.820 0.016 0.000 2.070 83 A HA -0.147 3.209 4.320 -1.606 0.000 0.220 83 A C 1.793 179.381 177.584 0.006 0.000 1.159 83 A CA 2.127 54.169 52.037 0.008 0.000 0.656 83 A CB -1.854 17.150 19.000 0.007 0.000 0.800 83 A HN 0.659 nan 8.150 nan 0.000 0.453 84 T N -0.911 113.650 114.554 0.011 0.000 3.077 84 T HA -0.025 3.361 4.350 -1.606 0.000 0.269 84 T C 0.738 175.443 174.700 0.009 0.000 1.146 84 T CA 0.554 62.660 62.100 0.010 0.000 1.091 84 T CB -0.396 68.479 68.868 0.012 0.000 0.892 84 T HN 0.362 nan 8.240 nan 0.000 0.533 85 N N 0.535 119.241 118.700 0.010 0.000 2.478 85 N HA 0.664 4.440 4.740 -1.606 0.000 0.275 85 N C 0.811 176.314 175.510 -0.012 0.000 1.221 85 N CA -0.165 52.892 53.050 0.012 0.000 0.979 85 N CB 1.360 39.871 38.487 0.039 0.000 1.202 85 N HN 0.207 nan 8.380 nan 0.000 0.564 86 A N -0.396 122.409 122.820 -0.026 0.000 2.287 86 A HA 0.380 3.736 4.320 -1.606 0.000 0.214 86 A C 0.353 177.876 177.584 -0.102 0.000 1.228 86 A CA 0.391 52.398 52.037 -0.051 0.000 0.939 86 A CB 0.243 19.222 19.000 -0.035 0.000 0.992 86 A HN 0.549 nan 8.150 nan 0.000 0.502 87 M N -0.024 119.466 119.600 -0.182 0.000 2.658 87 M HA 0.433 3.949 4.480 -1.606 0.000 0.295 87 M C -2.826 173.194 176.300 -0.466 0.000 1.248 87 M CA -2.211 52.908 55.300 -0.301 0.000 0.843 87 M CB 2.296 34.691 32.600 -0.342 0.000 1.749 87 M HN -0.190 nan 8.290 nan 0.000 0.464 88 P HA 0.200 nan 4.420 nan 0.000 0.272 88 P C -1.332 175.636 177.300 -0.554 0.000 1.240 88 P CA 0.172 63.081 63.100 -0.319 0.000 0.791 88 P CB 0.463 32.077 31.700 -0.144 0.000 0.978 89 H N -0.183 118.889 119.070 0.004 0.000 2.960 89 H HA 0.452 4.044 4.556 -1.606 0.000 0.323 89 H C -0.088 175.266 175.328 0.042 0.000 1.326 89 H CA -0.346 55.709 56.048 0.011 0.000 1.124 89 H CB 1.667 31.399 29.762 -0.050 0.000 1.853 89 H HN 0.516 nan 8.280 nan 0.000 0.536 90 N N -0.697 118.138 118.700 0.225 0.000 3.522 90 N HA 0.492 4.268 4.740 -1.606 0.000 0.328 90 N C -1.543 174.118 175.510 0.251 0.000 1.623 90 N CA -0.678 52.484 53.050 0.187 0.000 0.812 90 N CB 1.813 40.368 38.487 0.113 0.000 2.008 90 N HN 0.351 nan 8.380 nan 0.000 0.601 91 V N -0.443 119.575 119.914 0.173 0.000 2.777 91 V HA 0.470 3.627 4.120 -1.606 0.000 0.306 91 V C -1.941 174.134 176.094 -0.031 0.000 1.112 91 V CA -0.583 61.775 62.300 0.096 0.000 0.917 91 V CB 1.730 33.551 31.823 -0.005 0.000 1.018 91 V HN 0.892 nan 8.190 nan 0.000 0.426 92 D N 5.548 125.822 120.400 -0.210 0.000 2.381 92 D HA 0.388 4.064 4.640 -1.606 0.000 0.235 92 D C -1.143 174.979 176.300 -0.297 0.000 1.068 92 D CA -0.116 53.748 54.000 -0.226 0.000 0.832 92 D CB 1.032 41.627 40.800 -0.343 0.000 1.101 92 D HN 0.317 nan 8.370 nan 0.000 0.515 93 F N 2.842 122.679 119.950 -0.188 0.000 2.391 93 F HA 0.250 3.814 4.527 -1.606 0.000 0.359 93 F C 1.805 177.522 175.800 -0.138 0.000 1.122 93 F CA -0.423 57.449 58.000 -0.213 0.000 1.120 93 F CB 1.169 39.848 39.000 -0.535 0.000 1.142 93 F HN 0.541 nan 8.300 nan 0.000 0.483 94 H N 2.006 121.092 119.070 0.027 0.000 2.524 94 H HA -0.047 3.543 4.556 -1.610 0.000 0.282 94 H C 2.025 177.246 175.328 -0.179 0.000 1.016 94 H CA 0.447 56.521 56.048 0.043 0.000 1.270 94 H CB 0.410 30.312 29.762 0.234 0.000 1.394 94 H HN 0.899 nan 8.280 nan 0.000 0.568 95 G N 0.182 108.779 108.800 -0.339 0.000 2.744 95 G HA2 0.184 3.180 3.960 -1.606 0.000 0.211 95 G HA3 0.184 3.180 3.960 -1.606 0.000 0.211 95 G C 0.430 174.937 174.900 -0.656 0.000 1.143 95 G CA 0.394 44.838 45.100 -1.094 0.000 0.788 95 G HN 0.326 nan 8.290 nan 0.000 0.534 96 A N -0.474 121.976 122.820 -0.616 0.000 2.311 96 A HA 0.765 4.121 4.320 -1.606 0.000 0.334 96 A C -0.303 177.084 177.584 -0.328 0.000 1.139 96 A CA -0.371 51.240 52.037 -0.709 0.000 0.830 96 A CB 1.274 19.422 19.000 -1.421 0.000 1.234 96 A HN 0.047 nan 8.150 nan 0.000 0.483 97 T N 0.710 115.148 114.554 -0.194 0.000 2.792 97 T HA 0.693 4.079 4.350 -1.606 0.000 0.280 97 T C 0.187 174.851 174.700 -0.060 0.000 0.990 97 T CA 0.553 62.595 62.100 -0.097 0.000 0.960 97 T CB 1.033 69.870 68.868 -0.052 0.000 0.939 97 T HN 2.270 nan 8.240 nan 0.000 0.439 98 G N 1.802 110.573 108.800 -0.047 0.000 2.662 98 G HA2 0.364 3.360 3.960 -1.606 0.000 0.686 98 G HA3 0.364 3.360 3.960 -1.606 0.000 0.686 98 G C 0.239 175.124 174.900 -0.023 0.000 1.271 98 G CA -0.315 44.771 45.100 -0.023 0.000 0.816 98 G HN 1.930 nan 8.290 nan 0.000 0.608 99 A N -0.403 122.413 122.820 -0.007 0.000 2.687 99 A HA 0.110 3.466 4.320 -1.606 0.000 0.299 99 A C 1.366 178.948 177.584 -0.003 0.000 1.497 99 A CA 1.544 53.582 52.037 0.001 0.000 0.751 99 A CB -1.978 17.029 19.000 0.012 0.000 1.048 99 A HN 2.582 nan 8.150 nan 0.000 0.464 100 L N -3.697 117.521 121.223 -0.009 0.000 3.739 100 L HA -0.258 3.118 4.340 -1.606 0.000 0.442 100 L C 1.591 178.450 176.870 -0.018 0.000 1.241 100 L CA 0.773 55.608 54.840 -0.008 0.000 0.819 100 L CB -2.166 39.895 42.059 0.003 0.000 1.679 100 L HN 2.317 nan 8.230 nan 0.000 0.889 101 G N -1.260 107.516 108.800 -0.040 0.000 2.180 101 G HA2 -0.009 2.988 3.960 -1.606 0.000 0.263 101 G HA3 -0.009 2.988 3.960 -1.606 0.000 0.263 101 G C 1.186 176.050 174.900 -0.060 0.000 0.989 101 G CA 0.884 45.940 45.100 -0.073 0.000 0.692 101 G HN 1.942 nan 8.290 nan 0.000 0.526 102 G N -1.628 107.161 108.800 -0.018 0.000 2.253 102 G HA2 0.163 3.159 3.960 -1.606 0.000 0.209 102 G HA3 0.163 3.159 3.960 -1.606 0.000 0.209 102 G C 1.650 176.584 174.900 0.057 0.000 0.997 102 G CA 1.172 46.297 45.100 0.042 0.000 0.640 102 G HN 1.935 nan 8.290 nan 0.000 0.496 103 A N 0.532 123.370 122.820 0.029 0.000 1.948 103 A HA -0.030 3.327 4.320 -1.606 0.000 0.220 103 A C 2.088 179.696 177.584 0.039 0.000 1.177 103 A CA 2.447 54.503 52.037 0.032 0.000 0.636 103 A CB -0.454 18.550 19.000 0.007 0.000 0.815 103 A HN 0.514 nan 8.150 nan 0.000 0.449 104 K N -0.836 119.582 120.400 0.030 0.000 2.217 104 K HA 0.121 3.477 4.320 -1.606 0.000 0.202 104 K C 1.176 177.797 176.600 0.036 0.000 1.051 104 K CA 0.831 57.134 56.287 0.028 0.000 0.952 104 K CB -0.130 32.382 32.500 0.020 0.000 0.736 104 K HN 0.507 nan 8.250 nan 0.000 0.453 105 L N 0.182 121.433 121.223 0.047 0.000 2.607 105 L HA 0.080 3.456 4.340 -1.606 0.000 0.228 105 L C 0.929 177.838 176.870 0.066 0.000 1.123 105 L CA 0.369 55.241 54.840 0.052 0.000 0.890 105 L CB 0.269 42.361 42.059 0.056 0.000 1.103 105 L HN 0.163 nan 8.230 nan 0.000 0.468 106 T N -5.654 108.944 114.554 0.074 0.000 3.209 106 T HA 0.166 3.552 4.350 -1.606 0.000 0.295 106 T C 0.535 175.289 174.700 0.089 0.000 0.977 106 T CA -0.484 61.673 62.100 0.094 0.000 0.922 106 T CB -0.216 68.729 68.868 0.130 0.000 1.152 106 T HN 0.045 nan 8.240 nan 0.000 0.527 107 N N 3.142 121.880 118.700 0.064 0.000 2.429 107 N HA 0.263 4.040 4.740 -1.606 0.000 0.271 107 N C -0.295 175.241 175.510 0.043 0.000 1.272 107 N CA 0.250 53.330 53.050 0.050 0.000 0.921 107 N CB 1.458 39.961 38.487 0.027 0.000 1.128 107 N HN 0.454 nan 8.380 nan 0.000 0.481 108 V N 0.457 120.401 119.914 0.050 0.000 2.409 108 V HA 0.390 3.547 4.120 -1.606 0.000 0.290 108 V C 0.056 176.153 176.094 0.006 0.000 1.017 108 V CA -1.243 61.082 62.300 0.041 0.000 0.841 108 V CB 0.966 32.832 31.823 0.073 0.000 1.003 108 V HN 0.416 nan 8.190 nan 0.000 0.426 109 N N 4.668 123.360 118.700 -0.014 0.000 2.354 109 N HA 0.422 4.198 4.740 -1.606 0.000 0.246 109 N C -2.703 172.790 175.510 -0.028 0.000 1.285 109 N CA -1.192 51.832 53.050 -0.043 0.000 0.925 109 N CB 0.353 38.818 38.487 -0.036 0.000 1.174 109 N HN 0.465 nan 8.380 nan 0.000 0.478 110 P HA 0.007 nan 4.420 nan 0.000 0.265 110 P C 0.672 177.971 177.300 -0.001 0.000 1.187 110 P CA 0.771 63.862 63.100 -0.015 0.000 0.766 110 P CB 0.342 32.027 31.700 -0.024 0.000 0.820 111 G N 0.890 109.697 108.800 0.012 0.000 2.189 111 G HA2 -0.276 2.720 3.960 -1.606 0.000 0.267 111 G HA3 -0.276 2.720 3.960 -1.606 0.000 0.267 111 G C 0.145 175.056 174.900 0.018 0.000 0.975 111 G CA 0.144 45.253 45.100 0.014 0.000 0.644 111 G HN 0.563 nan 8.290 nan 0.000 0.537 112 E N -0.246 119.966 120.200 0.021 0.000 2.254 112 E HA 0.695 4.081 4.350 -1.606 0.000 0.258 112 E C 0.386 177.010 176.600 0.041 0.000 1.033 112 E CA -0.422 55.994 56.400 0.027 0.000 0.893 112 E CB 0.785 30.498 29.700 0.022 0.000 1.204 112 E HN 0.600 nan 8.360 nan 0.000 0.425 113 Q N -0.450 119.376 119.800 0.044 0.000 2.575 113 Q HA 0.806 4.182 4.340 -1.606 0.000 0.290 113 Q C -1.866 174.167 176.000 0.055 0.000 0.963 113 Q CA -1.143 54.694 55.803 0.057 0.000 0.783 113 Q CB 1.875 30.645 28.738 0.054 0.000 1.467 113 Q HN 0.477 nan 8.270 nan 0.000 0.402 114 A N 0.461 123.321 122.820 0.067 0.000 2.602 114 A HA 0.885 4.241 4.320 -1.606 0.000 0.290 114 A C -1.301 176.325 177.584 0.069 0.000 1.114 114 A CA -0.589 51.486 52.037 0.063 0.000 0.683 114 A CB 2.221 21.261 19.000 0.067 0.000 1.281 114 A HN 0.624 nan 8.150 nan 0.000 0.416 115 T N 0.952 115.542 114.554 0.061 0.000 2.928 115 T HA 0.562 3.948 4.350 -1.606 0.000 0.296 115 T C -1.245 173.490 174.700 0.059 0.000 1.000 115 T CA -0.206 61.928 62.100 0.058 0.000 0.989 115 T CB 1.136 70.028 68.868 0.041 0.000 1.005 115 T HN 0.876 nan 8.240 nan 0.000 0.442 116 L N 2.830 124.094 121.223 0.069 0.000 2.346 116 L HA 0.781 4.158 4.340 -1.606 0.000 0.274 116 L C -0.401 176.491 176.870 0.036 0.000 1.007 116 L CA -0.592 54.298 54.840 0.083 0.000 0.818 116 L CB 1.538 43.685 42.059 0.146 0.000 1.284 116 L HN 0.580 nan 8.230 nan 0.000 0.424 117 R N 3.948 124.471 120.500 0.038 0.000 2.686 117 R HA 0.725 4.102 4.340 -1.606 0.000 0.286 117 R C -1.865 174.487 176.300 0.086 0.000 0.969 117 R CA -0.573 55.505 56.100 -0.035 0.000 0.898 117 R CB 1.459 31.732 30.300 -0.046 0.000 1.183 117 R HN 0.672 nan 8.270 nan 0.000 0.456 118 F N 0.079 120.004 119.950 -0.040 0.000 2.631 118 F HA 0.458 4.022 4.527 -1.605 0.000 0.308 118 F C -1.109 174.650 175.800 -0.070 0.000 1.097 118 F CA -1.288 56.684 58.000 -0.047 0.000 0.952 118 F CB 1.175 40.087 39.000 -0.146 0.000 1.307 118 F HN 0.277 nan 8.300 nan 0.000 0.450 119 K N 2.042 122.454 120.400 0.021 0.000 2.383 119 K HA 0.573 3.929 4.320 -1.606 0.000 0.286 119 K C -0.099 176.410 176.600 -0.151 0.000 1.051 119 K CA -0.117 55.922 56.287 -0.413 0.000 0.974 119 K CB 0.877 33.131 32.500 -0.411 0.000 0.968 119 K HN 0.906 nan 8.250 nan 0.000 0.475 120 A N 4.896 127.547 122.820 -0.281 0.000 2.990 120 A HA 0.059 3.415 4.320 -1.606 0.000 0.282 120 A C 0.006 177.516 177.584 -0.124 0.000 1.688 120 A CA -0.424 51.544 52.037 -0.115 0.000 1.391 120 A CB -0.371 18.559 19.000 -0.117 0.000 1.112 120 A HN 0.861 nan 8.150 nan 0.000 0.588 121 D N 0.219 120.555 120.400 -0.108 0.000 2.340 121 D HA 0.057 3.733 4.640 -1.606 0.000 0.217 121 D C 0.331 176.628 176.300 -0.006 0.000 1.081 121 D CA 0.162 54.118 54.000 -0.074 0.000 0.842 121 D CB 0.090 40.843 40.800 -0.078 0.000 0.934 121 D HN 0.460 nan 8.370 nan 0.000 0.511 122 R N 0.316 120.828 120.500 0.020 0.000 2.502 122 R HA 0.404 3.780 4.340 -1.606 0.000 0.300 122 R C -0.444 176.002 176.300 0.244 0.000 0.984 122 R CA -0.599 55.577 56.100 0.125 0.000 0.882 122 R CB 1.935 32.333 30.300 0.163 0.000 1.180 122 R HN 0.087 nan 8.270 nan 0.000 0.444 123 S N 1.237 117.058 115.700 0.202 0.000 2.585 123 S HA 0.799 4.305 4.470 -1.606 0.000 0.273 123 S C 0.502 175.107 174.600 0.009 0.000 1.339 123 S CA 0.236 58.556 58.200 0.200 0.000 1.028 123 S CB 1.519 64.851 63.200 0.221 0.000 0.906 123 S HN 0.906 nan 8.310 nan 0.000 0.528 124 G N 0.865 109.467 108.800 -0.331 0.000 2.359 124 G HA2 0.348 3.344 3.960 -1.606 0.000 0.314 124 G HA3 0.348 3.344 3.960 -1.606 0.000 0.314 124 G C -0.558 173.799 174.900 -0.906 0.000 1.364 124 G CA -0.427 43.926 45.100 -1.245 0.000 0.978 124 G HN 1.488 nan 8.290 nan 0.000 0.615 125 T N -1.569 112.395 114.554 -0.983 0.000 2.856 125 T HA 0.741 4.127 4.350 -1.606 0.000 0.292 125 T C -0.661 173.729 174.700 -0.515 0.000 0.980 125 T CA -0.313 61.517 62.100 -0.451 0.000 1.091 125 T CB 1.043 69.744 68.868 -0.278 0.000 0.936 125 T HN 0.703 nan 8.240 nan 0.000 0.503 126 F N 1.224 121.130 119.950 -0.073 0.000 2.561 126 F HA 0.487 4.053 4.527 -1.601 0.000 0.313 126 F C -0.141 175.633 175.800 -0.043 0.000 1.126 126 F CA -1.271 56.727 58.000 -0.003 0.000 0.918 126 F CB 2.201 41.241 39.000 0.066 0.000 1.199 126 F HN 0.400 nan 8.300 nan 0.000 0.444 127 V N 3.619 123.564 119.914 0.051 0.000 2.686 127 V HA 0.136 3.292 4.120 -1.606 0.000 0.295 127 V C -0.774 175.096 176.094 -0.374 0.000 1.055 127 V CA -0.278 61.870 62.300 -0.254 0.000 1.050 127 V CB 0.778 32.400 31.823 -0.335 0.000 0.984 127 V HN 0.599 nan 8.190 nan 0.000 0.482 128 Y N 3.477 123.549 120.300 -0.380 0.000 2.446 128 Y HA 0.867 4.455 4.550 -1.603 0.000 0.345 128 Y C -0.468 175.221 175.900 -0.351 0.000 0.984 128 Y CA -1.350 56.371 58.100 -0.632 0.000 1.058 128 Y CB 1.257 38.953 38.460 -1.273 0.000 1.220 128 Y HN 0.862 nan 8.280 nan 0.000 0.455 129 H N 0.300 119.278 119.070 -0.154 0.000 3.017 129 H HA 0.492 4.086 4.556 -1.604 0.000 0.346 129 H C -1.434 174.028 175.328 0.223 0.000 1.286 129 H CA -1.590 54.509 56.048 0.085 0.000 1.120 129 H CB 0.790 30.560 29.762 0.014 0.000 1.860 129 H HN 1.093 nan 8.280 nan 0.000 0.542 130 C N 2.332 121.878 119.300 0.409 0.000 2.637 130 C HA 0.143 3.639 4.460 -1.606 0.000 0.418 130 C C 2.001 177.124 174.990 0.222 0.000 1.319 130 C CA 0.831 59.995 59.018 0.243 0.000 1.949 130 C CB -0.466 27.355 27.740 0.136 0.000 2.639 130 C HN 0.984 nan 8.230 nan 0.000 0.594 131 T N 5.502 120.106 114.554 0.083 0.000 2.620 131 T HA -0.119 3.268 4.350 -1.606 0.000 0.267 131 T C -0.703 174.043 174.700 0.077 0.000 1.044 131 T CA 2.694 64.838 62.100 0.073 0.000 1.161 131 T CB -0.632 68.246 68.868 0.018 0.000 0.862 131 T HN 0.856 nan 8.240 nan 0.000 0.438 132 P HA 0.180 nan 4.420 nan 0.000 0.268 132 P C -0.837 176.145 177.300 -0.529 0.000 1.329 132 P CA 0.329 63.226 63.100 -0.339 0.000 0.899 132 P CB -0.067 31.353 31.700 -0.468 0.000 1.378 133 H N 0.156 119.191 119.070 -0.058 0.000 2.866 133 H HA 0.302 3.894 4.556 -1.607 0.000 0.287 133 H C -2.061 173.243 175.328 -0.039 0.000 1.106 133 H CA -1.945 53.888 56.048 -0.358 0.000 1.396 133 H CB 1.304 30.638 29.762 -0.713 0.000 1.469 133 H HN -0.134 nan 8.280 nan 0.000 0.500 134 P HA -0.175 nan 4.420 nan 0.000 0.225 134 P C 0.937 178.618 177.300 0.635 0.000 1.148 134 P CA 0.831 64.131 63.100 0.334 0.000 0.779 134 P CB 0.047 31.898 31.700 0.251 0.000 0.780 135 F N -1.547 118.531 119.950 0.214 0.000 2.161 135 F HA -0.029 3.533 4.527 -1.608 0.000 0.300 135 F C 1.356 177.159 175.800 0.005 0.000 1.089 135 F CA 0.140 58.187 58.000 0.077 0.000 1.282 135 F CB -2.198 36.780 39.000 -0.038 0.000 1.010 135 F HN -0.032 nan 8.300 nan 0.000 0.485 136 M N 1.571 121.279 119.600 0.180 0.000 2.365 136 M HA 0.303 3.819 4.480 -1.606 0.000 0.350 136 M C -0.330 176.212 176.300 0.404 0.000 1.274 136 M CA -0.155 55.196 55.300 0.085 0.000 1.252 136 M CB 0.169 32.571 32.600 -0.329 0.000 1.297 136 M HN 0.166 nan 8.290 nan 0.000 0.438 137 S N 1.159 117.089 115.700 0.382 0.000 2.596 137 S HA 1.002 4.508 4.470 -1.606 0.000 0.270 137 S C -0.591 173.862 174.600 -0.245 0.000 1.155 137 S CA -0.644 57.600 58.200 0.073 0.000 0.827 137 S CB 2.168 65.416 63.200 0.079 0.000 1.130 137 S HN 0.665 nan 8.310 nan 0.000 0.467 138 G N -0.053 108.145 108.800 -1.003 0.000 2.634 138 G HA2 0.649 3.645 3.960 -1.606 0.000 0.309 138 G HA3 0.649 3.645 3.960 -1.606 0.000 0.309 138 G C -1.584 172.867 174.900 -0.748 0.000 1.299 138 G CA -0.580 44.040 45.100 -0.801 0.000 0.798 138 G HN 0.866 nan 8.290 nan 0.000 0.490 139 T N 0.642 115.037 114.554 -0.264 0.000 2.797 139 T HA 0.491 3.877 4.350 -1.606 0.000 0.279 139 T C -0.812 173.995 174.700 0.178 0.000 0.991 139 T CA -0.240 61.827 62.100 -0.056 0.000 0.979 139 T CB 1.632 70.467 68.868 -0.056 0.000 0.943 139 T HN 0.543 nan 8.240 nan 0.000 0.444 140 L N 4.496 125.880 121.223 0.269 0.000 2.259 140 L HA 0.578 3.954 4.340 -1.606 0.000 0.288 140 L C -0.220 176.772 176.870 0.204 0.000 1.051 140 L CA -0.360 54.647 54.840 0.278 0.000 0.824 140 L CB 0.475 42.789 42.059 0.426 0.000 1.206 140 L HN 0.711 nan 8.230 nan 0.000 0.429 141 M N 5.723 125.375 119.600 0.087 0.000 2.108 141 M HA 0.432 3.948 4.480 -1.606 0.000 0.354 141 M C -1.285 175.062 176.300 0.078 0.000 1.229 141 M CA -0.386 54.948 55.300 0.057 0.000 1.081 141 M CB 0.762 33.347 32.600 -0.025 0.000 1.606 141 M HN 0.411 nan 8.290 nan 0.000 0.467 142 V N 7.386 127.392 119.914 0.154 0.000 2.313 142 V HA 0.330 3.486 4.120 -1.606 0.000 0.278 142 V C -0.079 176.132 176.094 0.195 0.000 1.017 142 V CA -0.667 61.717 62.300 0.139 0.000 0.823 142 V CB 0.772 32.717 31.823 0.203 0.000 1.010 142 V HN 0.811 nan 8.190 nan 0.000 0.443 143 L N 7.359 128.621 121.223 0.066 0.000 2.371 143 L HA 0.388 3.764 4.340 -1.606 0.000 0.272 143 L C -2.133 174.828 176.870 0.153 0.000 1.124 143 L CA -1.609 53.283 54.840 0.088 0.000 0.816 143 L CB 1.146 43.155 42.059 -0.083 0.000 1.129 143 L HN 0.378 nan 8.230 nan 0.000 0.448 144 P HA 0.086 nan 4.420 nan 0.000 0.271 144 P C 0.102 177.494 177.300 0.153 0.000 1.218 144 P CA -0.328 62.848 63.100 0.126 0.000 0.780 144 P CB 0.615 32.355 31.700 0.068 0.000 0.901 145 R N 1.667 122.244 120.500 0.128 0.000 2.139 145 R HA -0.198 3.178 4.340 -1.606 0.000 0.243 145 R C 1.085 177.403 176.300 0.030 0.000 1.145 145 R CA 1.681 57.830 56.100 0.081 0.000 0.976 145 R CB -0.299 30.017 30.300 0.027 0.000 0.866 145 R HN 0.437 nan 8.270 nan 0.000 0.449 146 D N -0.692 119.724 120.400 0.027 0.000 2.340 146 D HA 0.154 3.830 4.640 -1.606 0.000 0.217 146 D C -0.015 176.281 176.300 -0.006 0.000 1.081 146 D CA 0.880 54.880 54.000 0.000 0.000 0.842 146 D CB 0.469 41.266 40.800 -0.004 0.000 0.934 146 D HN 0.430 nan 8.370 nan 0.000 0.511 147 G N 0.109 108.914 108.800 0.008 0.000 2.756 147 G HA2 -0.195 2.801 3.960 -1.606 0.000 0.678 147 G HA3 -0.195 2.801 3.960 -1.606 0.000 0.678 147 G C -0.796 174.043 174.900 -0.102 0.000 1.349 147 G CA -0.728 44.349 45.100 -0.038 0.000 0.847 147 G HN 0.141 nan 8.290 nan 0.000 0.548 148 L N 0.801 121.924 121.223 -0.168 0.000 2.453 148 L HA 0.435 3.811 4.340 -1.606 0.000 0.272 148 L C 0.851 177.676 176.870 -0.075 0.000 1.182 148 L CA 0.262 54.967 54.840 -0.226 0.000 0.858 148 L CB 0.802 42.701 42.059 -0.267 0.000 1.120 148 L HN 0.570 nan 8.230 nan 0.000 0.474 149 K N 2.139 122.531 120.400 -0.012 0.000 2.378 149 K HA 0.322 3.678 4.320 -1.606 0.000 0.252 149 K C -0.662 175.891 176.600 -0.079 0.000 0.931 149 K CA -0.847 55.420 56.287 -0.033 0.000 0.794 149 K CB 2.249 34.740 32.500 -0.015 0.000 1.181 149 K HN 0.630 nan 8.250 nan 0.000 0.425 150 D N 1.820 122.038 120.400 -0.305 0.000 2.414 150 D HA 0.140 3.816 4.640 -1.606 0.000 0.251 150 D C -1.754 174.297 176.300 -0.416 0.000 1.252 150 D CA -1.535 52.059 54.000 -0.676 0.000 0.999 150 D CB 0.315 40.520 40.800 -0.992 0.000 1.093 150 D HN 0.081 nan 8.370 nan 0.000 0.515 151 P HA -0.054 nan 4.420 nan 0.000 0.225 151 P C 0.610 177.851 177.300 -0.098 0.000 1.148 151 P CA 1.212 64.204 63.100 -0.180 0.000 0.779 151 P CB 0.187 31.831 31.700 -0.093 0.000 0.780 152 Q N -1.891 117.843 119.800 -0.110 0.000 2.282 152 Q HA 0.351 3.727 4.340 -1.606 0.000 0.206 152 Q C 1.377 177.345 176.000 -0.054 0.000 0.878 152 Q CA 0.674 56.443 55.803 -0.056 0.000 0.944 152 Q CB -0.337 28.381 28.738 -0.034 0.000 1.100 152 Q HN 0.192 nan 8.270 nan 0.000 0.509 153 G N 0.070 108.824 108.800 -0.077 0.000 2.175 153 G HA2 -0.267 2.729 3.960 -1.606 0.000 0.244 153 G HA3 -0.267 2.729 3.960 -1.606 0.000 0.244 153 G C -0.026 174.837 174.900 -0.063 0.000 0.982 153 G CA -0.254 44.812 45.100 -0.055 0.000 0.641 153 G HN 0.205 nan 8.290 nan 0.000 0.527 154 K N 1.813 122.162 120.400 -0.085 0.000 2.382 154 K HA 0.314 3.670 4.320 -1.606 0.000 0.275 154 K C -2.088 174.464 176.600 -0.081 0.000 1.009 154 K CA -1.126 55.119 56.287 -0.069 0.000 0.970 154 K CB 0.941 33.407 32.500 -0.057 0.000 0.934 154 K HN 0.162 nan 8.250 nan 0.000 0.479 155 P HA 0.105 nan 4.420 nan 0.000 0.271 155 P C -0.593 176.700 177.300 -0.012 0.000 1.218 155 P CA 0.194 63.276 63.100 -0.029 0.000 0.780 155 P CB 0.715 32.407 31.700 -0.013 0.000 0.901 156 L N 2.331 123.552 121.223 -0.003 0.000 2.303 156 L HA 0.625 4.001 4.340 -1.606 0.000 0.256 156 L C 0.256 177.180 176.870 0.090 0.000 1.034 156 L CA -0.805 54.055 54.840 0.033 0.000 0.832 156 L CB 2.162 44.205 42.059 -0.026 0.000 1.403 156 L HN 0.637 nan 8.230 nan 0.000 0.419 157 H N -0.268 118.809 119.070 0.012 0.000 3.003 157 H HA 0.404 3.997 4.556 -1.605 0.000 0.327 157 H C -2.165 173.195 175.328 0.054 0.000 1.353 157 H CA -0.802 55.208 56.048 -0.063 0.000 1.142 157 H CB 1.572 31.262 29.762 -0.121 0.000 1.864 157 H HN 0.508 nan 8.280 nan 0.000 0.529 158 Y N -0.389 119.905 120.300 -0.010 0.000 2.512 158 Y HA 0.432 4.020 4.550 -1.604 0.000 0.348 158 Y C -0.104 175.853 175.900 0.095 0.000 0.990 158 Y CA -1.081 56.998 58.100 -0.035 0.000 1.033 158 Y CB 1.330 39.778 38.460 -0.021 0.000 1.259 158 Y HN 0.448 nan 8.280 nan 0.000 0.461 159 D N 1.309 121.831 120.400 0.204 0.000 2.271 159 D HA 0.003 3.679 4.640 -1.606 0.000 0.206 159 D C 0.182 176.543 176.300 0.101 0.000 0.967 159 D CA 0.861 54.937 54.000 0.127 0.000 0.867 159 D CB 0.466 41.344 40.800 0.129 0.000 0.960 159 D HN 0.712 nan 8.370 nan 0.000 0.509 160 R N -0.234 120.363 120.500 0.160 0.000 2.668 160 R HA 0.684 4.060 4.340 -1.606 0.000 0.272 160 R C -1.724 174.575 176.300 -0.002 0.000 1.019 160 R CA -0.872 55.249 56.100 0.035 0.000 0.894 160 R CB 1.685 31.903 30.300 -0.137 0.000 1.228 160 R HN -0.171 nan 8.270 nan 0.000 0.460 161 A N 2.587 125.345 122.820 -0.103 0.000 2.337 161 A HA 0.722 4.078 4.320 -1.606 0.000 0.329 161 A C -1.690 175.720 177.584 -0.289 0.000 1.146 161 A CA -0.594 51.325 52.037 -0.197 0.000 0.800 161 A CB 0.902 19.833 19.000 -0.115 0.000 1.220 161 A HN 0.602 nan 8.150 nan 0.000 0.472 162 Y N -0.292 119.983 120.300 -0.043 0.000 2.499 162 Y HA 0.658 4.243 4.550 -1.608 0.000 0.347 162 Y C 0.452 176.315 175.900 -0.061 0.000 0.987 162 Y CA -0.519 57.562 58.100 -0.031 0.000 1.044 162 Y CB 2.690 41.130 38.460 -0.034 0.000 1.245 162 Y HN 0.593 nan 8.280 nan 0.000 0.461 163 T N 4.173 118.818 114.554 0.152 0.000 2.840 163 T HA 0.714 4.100 4.350 -1.606 0.000 0.287 163 T C -1.379 173.304 174.700 -0.030 0.000 0.991 163 T CA -0.375 61.743 62.100 0.030 0.000 0.964 163 T CB 0.004 68.885 68.868 0.023 0.000 0.954 163 T HN 0.392 nan 8.240 nan 0.000 0.438 164 I N 4.305 124.782 120.570 -0.154 0.000 2.439 164 I HA 0.505 3.711 4.170 -1.606 0.000 0.283 164 I C 0.639 176.461 176.117 -0.491 0.000 1.023 164 I CA -0.401 60.695 61.300 -0.340 0.000 1.100 164 I CB 1.955 39.652 38.000 -0.506 0.000 1.238 164 I HN 0.697 nan 8.210 nan 0.000 0.445 165 G N 4.323 112.937 108.800 -0.311 0.000 2.335 165 G HA2 0.548 3.544 3.960 -1.606 0.000 0.316 165 G HA3 0.548 3.544 3.960 -1.606 0.000 0.316 165 G C -0.911 173.683 174.900 -0.510 0.000 1.129 165 G CA -0.355 44.497 45.100 -0.413 0.000 0.899 165 G HN 0.576 nan 8.290 nan 0.000 0.448 166 E N 1.667 121.449 120.200 -0.697 0.000 2.171 166 E HA 0.570 3.956 4.350 -1.606 0.000 0.271 166 E C -1.351 174.900 176.600 -0.583 0.000 0.916 166 E CA -0.709 55.498 56.400 -0.322 0.000 0.774 166 E CB 1.103 30.808 29.700 0.008 0.000 1.128 166 E HN 0.268 nan 8.360 nan 0.000 0.403 167 F N 3.454 123.431 119.950 0.045 0.000 2.507 167 F HA 0.196 3.765 4.527 -1.597 0.000 0.328 167 F C -0.387 175.372 175.800 -0.068 0.000 1.136 167 F CA -1.138 56.850 58.000 -0.019 0.000 0.930 167 F CB 1.387 40.365 39.000 -0.037 0.000 1.166 167 F HN 0.323 nan 8.300 nan 0.000 0.436 168 D N 4.607 125.036 120.400 0.048 0.000 2.295 168 D HA 0.330 4.006 4.640 -1.606 0.000 0.248 168 D C -0.541 175.612 176.300 -0.245 0.000 1.154 168 D CA -0.070 53.863 54.000 -0.111 0.000 0.857 168 D CB 1.468 42.225 40.800 -0.072 0.000 1.117 168 D HN 0.394 nan 8.370 nan 0.000 0.468 169 L N 1.734 122.724 121.223 -0.388 0.000 2.325 169 L HA 0.347 3.723 4.340 -1.606 0.000 0.278 169 L C -0.724 175.791 176.870 -0.591 0.000 1.023 169 L CA -1.153 53.471 54.840 -0.359 0.000 0.811 169 L CB 1.212 43.153 42.059 -0.197 0.000 1.249 169 L HN 0.361 nan 8.230 nan 0.000 0.431 170 Y N 2.945 123.201 120.300 -0.073 0.000 2.658 170 Y HA 0.435 4.018 4.550 -1.612 0.000 0.362 170 Y C -0.012 175.908 175.900 0.034 0.000 1.017 170 Y CA -0.426 57.665 58.100 -0.014 0.000 1.134 170 Y CB 0.494 38.926 38.460 -0.046 0.000 1.144 170 Y HN 0.341 nan 8.280 nan 0.000 0.655 171 I N 4.176 124.838 120.570 0.152 0.000 2.352 171 I HA 0.285 3.492 4.170 -1.606 0.000 0.290 171 I C -2.277 174.051 176.117 0.352 0.000 1.036 171 I CA -2.061 59.363 61.300 0.207 0.000 1.336 171 I CB 0.924 38.960 38.000 0.060 0.000 1.407 171 I HN 0.181 nan 8.210 nan 0.000 0.497 172 P HA 0.193 nan 4.420 nan 0.000 0.272 172 P C -0.977 176.468 177.300 0.242 0.000 1.223 172 P CA -0.348 62.915 63.100 0.272 0.000 0.784 172 P CB 0.628 32.512 31.700 0.307 0.000 0.923 173 K N 0.872 121.333 120.400 0.102 0.000 2.270 173 K HA 0.597 3.953 4.320 -1.606 0.000 0.255 173 K C 0.468 177.061 176.600 -0.012 0.000 0.936 173 K CA -0.715 55.554 56.287 -0.029 0.000 0.809 173 K CB 1.722 34.139 32.500 -0.137 0.000 1.131 173 K HN 0.545 nan 8.250 nan 0.000 0.427 174 G N 1.785 110.561 108.800 -0.040 0.000 2.621 174 G HA2 0.127 3.123 3.960 -1.606 0.000 0.271 174 G HA3 0.127 3.123 3.960 -1.606 0.000 0.271 174 G C -1.704 173.175 174.900 -0.036 0.000 1.236 174 G CA -1.147 43.934 45.100 -0.030 0.000 0.958 174 G HN 0.374 nan 8.290 nan 0.000 0.512 175 P HA -0.060 nan 4.420 nan 0.000 0.219 175 P C 1.139 178.419 177.300 -0.034 0.000 1.146 175 P CA 1.411 64.497 63.100 -0.024 0.000 0.808 175 P CB 0.141 31.832 31.700 -0.014 0.000 0.779 176 D N -1.649 118.726 120.400 -0.041 0.000 2.317 176 D HA 0.017 3.693 4.640 -1.606 0.000 0.211 176 D C 1.499 177.759 176.300 -0.065 0.000 0.966 176 D CA 1.102 55.074 54.000 -0.046 0.000 0.876 176 D CB -0.987 39.788 40.800 -0.042 0.000 0.927 176 D HN 0.242 nan 8.370 nan 0.000 0.519 177 G N -0.285 108.462 108.800 -0.088 0.000 2.159 177 G HA2 -0.244 2.752 3.960 -1.606 0.000 0.227 177 G HA3 -0.244 2.752 3.960 -1.606 0.000 0.227 177 G C 0.039 174.812 174.900 -0.211 0.000 0.986 177 G CA -0.013 45.008 45.100 -0.132 0.000 0.651 177 G HN 0.459 nan 8.290 nan 0.000 0.523 178 K N -0.257 120.036 120.400 -0.179 0.000 2.123 178 K HA 0.565 3.921 4.320 -1.606 0.000 0.259 178 K C -0.355 176.125 176.600 -0.199 0.000 0.960 178 K CA -0.990 55.180 56.287 -0.196 0.000 0.872 178 K CB 1.102 33.555 32.500 -0.078 0.000 1.079 178 K HN 0.100 nan 8.250 nan 0.000 0.440 179 Y N 2.033 122.334 120.300 0.002 0.000 2.632 179 Y HA -0.036 3.550 4.550 -1.607 0.000 0.329 179 Y C 0.843 176.715 175.900 -0.046 0.000 1.174 179 Y CA 0.324 58.429 58.100 0.008 0.000 1.469 179 Y CB 0.182 38.669 38.460 0.045 0.000 1.242 179 Y HN 0.196 nan 8.280 nan 0.000 0.540 180 K N 2.952 123.394 120.400 0.069 0.000 2.382 180 K HA -0.004 3.353 4.320 -1.606 0.000 0.275 180 K C -0.487 175.954 176.600 -0.265 0.000 1.009 180 K CA -0.059 56.114 56.287 -0.190 0.000 0.970 180 K CB 0.432 32.714 32.500 -0.364 0.000 0.934 180 K HN 0.666 nan 8.250 nan 0.000 0.479 181 D N 2.252 122.432 120.400 -0.366 0.000 2.408 181 D HA 0.205 3.881 4.640 -1.606 0.000 0.243 181 D C -1.231 174.843 176.300 -0.375 0.000 1.075 181 D CA -0.417 53.439 54.000 -0.240 0.000 0.832 181 D CB 0.729 41.466 40.800 -0.104 0.000 1.162 181 D HN 0.270 nan 8.370 nan 0.000 0.515 182 Y N 0.644 120.965 120.300 0.035 0.000 2.446 182 Y HA 0.424 4.010 4.550 -1.607 0.000 0.338 182 Y C 1.170 177.085 175.900 0.026 0.000 1.055 182 Y CA -0.874 57.247 58.100 0.035 0.000 1.101 182 Y CB 2.030 40.518 38.460 0.046 0.000 1.221 182 Y HN 0.461 nan 8.280 nan 0.000 0.460 183 A N 0.965 123.890 122.820 0.174 0.000 2.021 183 A HA 0.087 3.443 4.320 -1.606 0.000 0.216 183 A C 0.923 178.563 177.584 0.093 0.000 1.163 183 A CA 1.417 53.514 52.037 0.099 0.000 0.676 183 A CB -0.468 18.574 19.000 0.070 0.000 0.818 183 A HN 0.721 nan 8.150 nan 0.000 0.453 184 T N -5.020 109.602 114.554 0.113 0.000 2.907 184 T HA 0.490 3.876 4.350 -1.606 0.000 0.290 184 T C 0.653 175.392 174.700 0.064 0.000 1.066 184 T CA -0.374 61.769 62.100 0.071 0.000 1.012 184 T CB 0.930 69.825 68.868 0.045 0.000 1.184 184 T HN 0.010 nan 8.240 nan 0.000 0.522 185 L N 1.561 122.802 121.223 0.030 0.000 2.046 185 L HA 0.165 3.541 4.340 -1.606 0.000 0.208 185 L C 2.753 179.624 176.870 0.002 0.000 1.077 185 L CA 2.554 57.401 54.840 0.012 0.000 0.747 185 L CB -1.594 40.460 42.059 -0.008 0.000 0.896 185 L HN 0.963 nan 8.230 nan 0.000 0.432 186 A N -1.098 121.720 122.820 -0.002 0.000 1.969 186 A HA -0.193 3.164 4.320 -1.606 0.000 0.218 186 A C 2.115 179.703 177.584 0.007 0.000 1.169 186 A CA 1.627 53.658 52.037 -0.009 0.000 0.635 186 A CB -0.492 18.491 19.000 -0.028 0.000 0.810 186 A HN 0.606 nan 8.150 nan 0.000 0.445 187 E N 0.192 120.390 120.200 -0.003 0.000 2.285 187 E HA -0.084 3.302 4.350 -1.606 0.000 0.194 187 E C 2.158 178.561 176.600 -0.329 0.000 0.997 187 E CA 0.908 57.299 56.400 -0.015 0.000 0.845 187 E CB -0.048 29.733 29.700 0.135 0.000 0.782 187 E HN 0.797 nan 8.360 nan 0.000 0.491 188 S N 0.112 115.487 115.700 -0.541 0.000 2.428 188 S HA -0.204 3.302 4.470 -1.606 0.000 0.230 188 S C 1.916 176.242 174.600 -0.456 0.000 1.014 188 S CA 0.429 57.983 58.200 -1.076 0.000 0.957 188 S CB -0.473 62.394 63.200 -0.555 0.000 0.784 188 S HN 0.382 nan 8.310 nan 0.000 0.499 189 Y N 3.085 123.232 120.300 -0.256 0.000 2.040 189 Y HA -0.133 3.454 4.550 -1.606 0.000 0.275 189 Y C 2.542 178.401 175.900 -0.067 0.000 1.171 189 Y CA 1.686 59.726 58.100 -0.100 0.000 1.123 189 Y CB -1.116 37.313 38.460 -0.052 0.000 0.963 189 Y HN 0.290 nan 8.280 nan 0.000 0.493 190 G N -0.664 108.116 108.800 -0.033 0.000 2.408 190 G HA2 -0.229 2.767 3.960 -1.606 0.000 0.217 190 G HA3 -0.229 2.767 3.960 -1.606 0.000 0.217 190 G C 1.284 176.123 174.900 -0.101 0.000 1.150 190 G CA 1.092 46.157 45.100 -0.059 0.000 0.776 190 G HN 0.434 nan 8.290 nan 0.000 0.542 191 D N 0.348 120.708 120.400 -0.066 0.000 2.123 191 D HA -0.054 3.622 4.640 -1.606 0.000 0.200 191 D C 2.716 179.001 176.300 -0.025 0.000 0.976 191 D CA 1.322 55.325 54.000 0.005 0.000 0.831 191 D CB -0.698 40.180 40.800 0.130 0.000 0.974 191 D HN 0.172 nan 8.370 nan 0.000 0.469 192 T N 0.979 115.483 114.554 -0.084 0.000 2.720 192 T HA -0.113 3.273 4.350 -1.606 0.000 0.268 192 T C 2.251 176.882 174.700 -0.115 0.000 1.037 192 T CA 0.792 62.859 62.100 -0.055 0.000 1.144 192 T CB -0.339 68.491 68.868 -0.064 0.000 0.864 192 T HN -0.032 nan 8.240 nan 0.000 0.444 193 V N 1.272 121.037 119.914 -0.249 0.000 2.295 193 V HA -0.223 2.933 4.120 -1.606 0.000 0.246 193 V C 2.883 178.890 176.094 -0.145 0.000 1.049 193 V CA 1.828 63.974 62.300 -0.256 0.000 1.024 193 V CB -0.953 30.634 31.823 -0.393 0.000 0.648 193 V HN 0.423 nan 8.190 nan 0.000 0.447 194 Q N -0.842 118.901 119.800 -0.095 0.000 2.061 194 Q HA -0.200 3.176 4.340 -1.606 0.000 0.204 194 Q C 2.337 178.323 176.000 -0.023 0.000 0.984 194 Q CA 1.854 57.631 55.803 -0.044 0.000 0.846 194 Q CB -0.740 27.989 28.738 -0.014 0.000 0.902 194 Q HN 0.742 nan 8.270 nan 0.000 0.421 195 V N 0.404 120.322 119.914 0.007 0.000 2.407 195 V HA -0.269 2.887 4.120 -1.606 0.000 0.248 195 V C 2.243 178.359 176.094 0.037 0.000 1.055 195 V CA 2.118 64.461 62.300 0.071 0.000 1.049 195 V CB -0.690 31.226 31.823 0.156 0.000 0.662 195 V HN 0.489 nan 8.190 nan 0.000 0.455 196 M N -0.577 118.937 119.600 -0.144 0.000 2.149 196 M HA -0.189 3.327 4.480 -1.606 0.000 0.261 196 M C 2.390 178.521 176.300 -0.282 0.000 1.064 196 M CA 1.816 56.815 55.300 -0.501 0.000 1.102 196 M CB -0.428 31.875 32.600 -0.496 0.000 1.369 196 M HN 0.216 nan 8.290 nan 0.000 0.408 197 R N -0.391 120.023 120.500 -0.143 0.000 2.189 197 R HA -0.085 3.292 4.340 -1.606 0.000 0.223 197 R C 2.159 178.433 176.300 -0.043 0.000 1.092 197 R CA 1.731 57.780 56.100 -0.085 0.000 0.989 197 R CB -0.697 29.569 30.300 -0.057 0.000 0.876 197 R HN 0.513 nan 8.270 nan 0.000 0.457 198 T N -1.306 113.240 114.554 -0.015 0.000 3.113 198 T HA 0.042 3.429 4.350 -1.606 0.000 0.263 198 T C 1.161 175.888 174.700 0.045 0.000 1.143 198 T CA 0.343 62.457 62.100 0.023 0.000 1.090 198 T CB -0.236 68.662 68.868 0.051 0.000 0.922 198 T HN 0.301 nan 8.240 nan 0.000 0.521 199 L N -0.041 121.202 121.223 0.032 0.000 4.367 199 L HA -0.148 3.228 4.340 -1.606 0.000 0.424 199 L C -0.332 176.675 176.870 0.228 0.000 1.152 199 L CA 0.733 55.627 54.840 0.089 0.000 0.974 199 L CB -2.863 39.223 42.059 0.045 0.000 2.012 199 L HN 0.369 nan 8.230 nan 0.000 0.922 200 T N 0.255 114.972 114.554 0.271 0.000 2.874 200 T HA 0.461 3.847 4.350 -1.606 0.000 0.321 200 T C -2.221 172.555 174.700 0.126 0.000 1.075 200 T CA -1.195 61.004 62.100 0.165 0.000 0.966 200 T CB 1.506 70.425 68.868 0.084 0.000 1.001 200 T HN -0.137 nan 8.240 nan 0.000 0.476 201 P HA 0.068 nan 4.420 nan 0.000 0.266 201 P C 0.920 178.053 177.300 -0.278 0.000 1.195 201 P CA -0.095 62.657 63.100 -0.580 0.000 0.768 201 P CB 0.589 31.988 31.700 -0.502 0.000 0.838 202 S N 1.533 117.085 115.700 -0.246 0.000 2.428 202 S HA -0.045 3.461 4.470 -1.606 0.000 0.230 202 S C 0.477 174.754 174.600 -0.538 0.000 1.014 202 S CA 0.788 58.868 58.200 -0.200 0.000 0.957 202 S CB -0.526 62.691 63.200 0.029 0.000 0.784 202 S HN 0.518 nan 8.310 nan 0.000 0.499 203 H N -0.418 118.508 119.070 -0.240 0.000 3.029 203 H HA 0.475 4.067 4.556 -1.607 0.000 0.358 203 H C -1.503 173.695 175.328 -0.217 0.000 1.129 203 H CA -0.775 55.146 56.048 -0.211 0.000 1.230 203 H CB 1.489 31.119 29.762 -0.221 0.000 1.827 203 H HN 0.155 nan 8.280 nan 0.000 0.530 204 I N 3.141 123.675 120.570 -0.060 0.000 2.439 204 I HA 0.260 3.466 4.170 -1.606 0.000 0.283 204 I C 0.099 176.190 176.117 -0.043 0.000 1.023 204 I CA -1.061 60.203 61.300 -0.060 0.000 1.100 204 I CB 1.774 39.719 38.000 -0.092 0.000 1.238 204 I HN 0.197 nan 8.210 nan 0.000 0.445 205 V N 2.277 122.222 119.914 0.051 0.000 2.628 205 V HA 0.582 3.738 4.120 -1.606 0.000 0.306 205 V C -0.586 175.688 176.094 0.300 0.000 1.045 205 V CA -0.641 61.704 62.300 0.075 0.000 0.905 205 V CB 1.918 33.771 31.823 0.049 0.000 0.997 205 V HN 0.337 nan 8.190 nan 0.000 0.436 206 F N 3.503 123.474 119.950 0.034 0.000 2.438 206 F HA 0.491 4.050 4.527 -1.613 0.000 0.356 206 F C 1.119 176.971 175.800 0.087 0.000 1.099 206 F CA -0.567 57.456 58.000 0.038 0.000 1.185 206 F CB 0.094 39.098 39.000 0.007 0.000 1.115 206 F HN 0.857 nan 8.300 nan 0.000 0.526 207 N N 1.864 120.766 118.700 0.337 0.000 2.740 207 N HA -0.183 3.593 4.740 -1.606 0.000 0.248 207 N C 0.950 176.538 175.510 0.131 0.000 1.062 207 N CA 1.307 54.494 53.050 0.228 0.000 0.704 207 N CB -1.220 37.358 38.487 0.150 0.000 0.968 207 N HN 1.047 nan 8.380 nan 0.000 0.547 208 G N -1.649 107.210 108.800 0.098 0.000 2.279 208 G HA2 -0.313 2.683 3.960 -1.606 0.000 0.223 208 G HA3 -0.313 2.683 3.960 -1.606 0.000 0.223 208 G C 0.013 174.887 174.900 -0.043 0.000 1.015 208 G CA 0.486 45.561 45.100 -0.042 0.000 0.621 208 G HN 0.711 nan 8.290 nan 0.000 0.506 209 K N 0.233 120.634 120.400 0.002 0.000 2.561 209 K HA 0.549 3.905 4.320 -1.606 0.000 0.254 209 K C -0.003 176.586 176.600 -0.018 0.000 0.942 209 K CA -0.665 55.603 56.287 -0.032 0.000 0.818 209 K CB 2.051 34.534 32.500 -0.028 0.000 1.306 209 K HN 0.322 nan 8.250 nan 0.000 0.435 210 V N 3.784 123.674 119.914 -0.040 0.000 2.555 210 V HA 0.086 3.242 4.120 -1.606 0.000 0.299 210 V C 1.437 177.512 176.094 -0.033 0.000 1.012 210 V CA 2.047 64.323 62.300 -0.041 0.000 1.180 210 V CB 0.044 31.856 31.823 -0.018 0.000 0.887 210 V HN 1.128 nan 8.190 nan 0.000 0.476 211 G N 4.100 112.873 108.800 -0.045 0.000 2.194 211 G HA2 -0.199 2.797 3.960 -1.606 0.000 0.236 211 G HA3 -0.199 2.797 3.960 -1.606 0.000 0.236 211 G C 0.992 175.892 174.900 -0.001 0.000 0.987 211 G CA 0.352 45.433 45.100 -0.031 0.000 0.635 211 G HN 1.420 nan 8.290 nan 0.000 0.520 212 A N -0.226 122.607 122.820 0.023 0.000 2.042 212 A HA 0.174 3.530 4.320 -1.606 0.000 0.222 212 A C 1.908 179.526 177.584 0.058 0.000 1.167 212 A CA 1.850 53.916 52.037 0.049 0.000 0.649 212 A CB -0.223 18.823 19.000 0.076 0.000 0.809 212 A HN 1.014 nan 8.150 nan 0.000 0.457 213 L N 0.098 121.357 121.223 0.061 0.000 3.110 213 L HA 0.176 3.552 4.340 -1.606 0.000 0.266 213 L C 0.380 177.264 176.870 0.023 0.000 1.257 213 L CA 0.144 55.021 54.840 0.063 0.000 1.038 213 L CB 0.028 42.168 42.059 0.135 0.000 1.395 213 L HN 0.471 nan 8.230 nan 0.000 0.566 214 T N -4.391 110.168 114.554 0.008 0.000 2.910 214 T HA 0.775 4.161 4.350 -1.606 0.000 0.287 214 T C 0.851 175.616 174.700 0.109 0.000 1.050 214 T CA 0.095 62.224 62.100 0.049 0.000 1.011 214 T CB 2.583 71.421 68.868 -0.050 0.000 1.195 214 T HN 0.236 nan 8.240 nan 0.000 0.540 215 G N 1.236 110.139 108.800 0.171 0.000 2.602 215 G HA2 -0.192 2.804 3.960 -1.606 0.000 0.310 215 G HA3 -0.192 2.804 3.960 -1.606 0.000 0.310 215 G C 1.272 176.222 174.900 0.084 0.000 1.183 215 G CA 1.116 46.282 45.100 0.109 0.000 0.979 215 G HN 1.826 nan 8.290 nan 0.000 0.545 216 A N -0.286 122.571 122.820 0.062 0.000 2.167 216 A HA 0.213 3.569 4.320 -1.606 0.000 0.214 216 A C 1.855 179.472 177.584 0.056 0.000 1.151 216 A CA 1.900 53.970 52.037 0.054 0.000 0.735 216 A CB -0.205 18.821 19.000 0.044 0.000 0.802 216 A HN 0.519 nan 8.150 nan 0.000 0.467 217 N N 0.259 118.994 118.700 0.059 0.000 2.270 217 N HA 0.237 4.013 4.740 -1.606 0.000 0.198 217 N C 0.500 176.038 175.510 0.047 0.000 1.117 217 N CA 0.594 53.676 53.050 0.053 0.000 0.845 217 N CB 0.096 38.612 38.487 0.049 0.000 0.980 217 N HN 0.434 nan 8.380 nan 0.000 0.486 218 A N 0.843 123.702 122.820 0.066 0.000 2.555 218 A HA 0.161 3.517 4.320 -1.606 0.000 0.233 218 A C 0.704 178.280 177.584 -0.014 0.000 1.060 218 A CA -0.012 52.065 52.037 0.068 0.000 0.759 218 A CB 0.098 19.171 19.000 0.122 0.000 0.995 218 A HN 0.270 nan 8.150 nan 0.000 0.506 219 L N 0.872 122.028 121.223 -0.112 0.000 2.476 219 L HA 0.490 3.866 4.340 -1.606 0.000 0.255 219 L C 0.988 177.783 176.870 -0.126 0.000 1.218 219 L CA 0.037 54.669 54.840 -0.346 0.000 0.819 219 L CB 0.289 41.879 42.059 -0.783 0.000 1.119 219 L HN 0.905 nan 8.230 nan 0.000 0.485 220 T N -1.666 112.879 114.554 -0.015 0.000 2.900 220 T HA 0.867 4.253 4.350 -1.606 0.000 0.303 220 T C -0.756 174.005 174.700 0.102 0.000 1.142 220 T CA -0.499 61.637 62.100 0.061 0.000 1.007 220 T CB 2.231 71.156 68.868 0.095 0.000 1.156 220 T HN 0.974 nan 8.240 nan 0.000 0.490 221 A N 1.629 124.412 122.820 -0.062 0.000 2.564 221 A HA 0.857 4.213 4.320 -1.606 0.000 0.291 221 A C -1.626 175.872 177.584 -0.143 0.000 1.102 221 A CA -1.248 50.721 52.037 -0.114 0.000 0.660 221 A CB 1.386 20.191 19.000 -0.326 0.000 1.283 221 A HN 1.210 nan 8.150 nan 0.000 0.430 222 K N 0.286 120.643 120.400 -0.071 0.000 2.385 222 K HA 0.746 4.102 4.320 -1.606 0.000 0.248 222 K C -0.847 175.775 176.600 0.036 0.000 0.955 222 K CA -0.830 55.447 56.287 -0.018 0.000 0.816 222 K CB 1.910 34.424 32.500 0.024 0.000 1.250 222 K HN 0.376 nan 8.250 nan 0.000 0.434 223 V N 1.730 121.687 119.914 0.071 0.000 2.814 223 V HA 0.084 3.240 4.120 -1.606 0.000 0.307 223 V C 1.490 177.643 176.094 0.098 0.000 1.089 223 V CA 2.044 64.419 62.300 0.124 0.000 1.212 223 V CB 0.233 32.123 31.823 0.112 0.000 0.912 223 V HN 1.164 nan 8.190 nan 0.000 0.497 224 G N 3.319 112.176 108.800 0.095 0.000 2.225 224 G HA2 -0.246 2.750 3.960 -1.606 0.000 0.254 224 G HA3 -0.246 2.750 3.960 -1.606 0.000 0.254 224 G C 0.202 175.150 174.900 0.081 0.000 0.988 224 G CA 0.332 45.469 45.100 0.063 0.000 0.625 224 G HN 0.718 nan 8.290 nan 0.000 0.527 225 E N 1.077 121.351 120.200 0.124 0.000 2.313 225 E HA 0.498 3.884 4.350 -1.606 0.000 0.276 225 E C -0.227 176.458 176.600 0.142 0.000 1.031 225 E CA -0.035 56.452 56.400 0.145 0.000 0.857 225 E CB 0.526 30.322 29.700 0.161 0.000 1.040 225 E HN 0.122 nan 8.360 nan 0.000 0.408 226 T N 3.029 117.634 114.554 0.086 0.000 2.767 226 T HA 0.339 3.725 4.350 -1.606 0.000 0.288 226 T C -0.650 174.118 174.700 0.114 0.000 0.963 226 T CA -0.581 61.525 62.100 0.009 0.000 1.019 226 T CB 0.888 69.654 68.868 -0.169 0.000 0.923 226 T HN 0.153 nan 8.240 nan 0.000 0.468 227 V N 4.430 124.423 119.914 0.132 0.000 2.555 227 V HA 0.487 3.643 4.120 -1.606 0.000 0.302 227 V C -0.313 175.840 176.094 0.097 0.000 1.038 227 V CA -1.038 61.370 62.300 0.181 0.000 0.887 227 V CB 1.851 33.877 31.823 0.339 0.000 0.991 227 V HN 0.691 nan 8.190 nan 0.000 0.434 228 L N 5.747 126.963 121.223 -0.012 0.000 2.264 228 L HA 0.520 3.896 4.340 -1.606 0.000 0.289 228 L C -0.576 176.260 176.870 -0.056 0.000 1.044 228 L CA 0.223 54.971 54.840 -0.154 0.000 0.807 228 L CB 0.690 42.352 42.059 -0.662 0.000 1.192 228 L HN 0.559 nan 8.230 nan 0.000 0.425 229 L N 7.186 128.414 121.223 0.008 0.000 2.272 229 L HA 0.425 3.801 4.340 -1.606 0.000 0.284 229 L C -0.390 176.535 176.870 0.090 0.000 1.045 229 L CA -0.248 54.606 54.840 0.022 0.000 0.842 229 L CB 0.647 42.672 42.059 -0.057 0.000 1.224 229 L HN 0.557 nan 8.230 nan 0.000 0.430 230 I N 2.606 123.202 120.570 0.044 0.000 2.325 230 I HA 0.189 3.395 4.170 -1.606 0.000 0.291 230 I C -0.183 175.976 176.117 0.070 0.000 1.019 230 I CA -0.155 61.176 61.300 0.052 0.000 1.302 230 I CB 0.715 38.702 38.000 -0.021 0.000 1.401 230 I HN 0.520 nan 8.210 nan 0.000 0.485 231 H N 4.765 123.862 119.070 0.045 0.000 2.727 231 H HA 0.485 4.083 4.556 -1.596 0.000 0.330 231 H C -0.610 174.676 175.328 -0.070 0.000 0.986 231 H CA -0.425 55.625 56.048 0.003 0.000 1.251 231 H CB 1.205 31.033 29.762 0.111 0.000 1.493 231 H HN 0.646 nan 8.280 nan 0.000 0.515 232 S N 4.548 120.166 115.700 -0.136 0.000 2.568 232 S HA 0.505 4.011 4.470 -1.606 0.000 0.302 232 S C -0.896 173.583 174.600 -0.200 0.000 1.082 232 S CA -0.904 57.214 58.200 -0.138 0.000 1.009 232 S CB 2.326 65.406 63.200 -0.200 0.000 1.069 232 S HN 0.630 nan 8.310 nan 0.000 0.500 233 Q N 0.678 120.371 119.800 -0.177 0.000 2.567 233 Q HA 0.434 3.810 4.340 -1.606 0.000 0.233 233 Q C -0.110 175.789 176.000 -0.168 0.000 0.833 233 Q CA -0.293 55.379 55.803 -0.219 0.000 0.844 233 Q CB 1.526 30.180 28.738 -0.140 0.000 1.423 233 Q HN 0.976 nan 8.270 nan 0.000 0.442 234 A N 2.975 125.681 122.820 -0.190 0.000 2.208 234 A HA -0.003 3.353 4.320 -1.606 0.000 0.209 234 A C 1.150 178.667 177.584 -0.111 0.000 1.161 234 A CA 1.475 53.422 52.037 -0.150 0.000 0.782 234 A CB 0.131 19.024 19.000 -0.177 0.000 0.816 234 A HN 0.623 nan 8.150 nan 0.000 0.477 235 N N -1.772 116.889 118.700 -0.065 0.000 2.272 235 N HA 0.143 3.919 4.740 -1.606 0.000 0.228 235 N C 0.205 175.714 175.510 -0.002 0.000 1.206 235 N CA 0.007 53.050 53.050 -0.011 0.000 0.855 235 N CB 0.564 39.088 38.487 0.061 0.000 1.248 235 N HN 0.293 nan 8.380 nan 0.000 0.476 236 R N 0.324 120.807 120.500 -0.028 0.000 2.698 236 R HA 0.254 3.630 4.340 -1.606 0.000 0.275 236 R C -1.549 174.697 176.300 -0.089 0.000 1.001 236 R CA -0.634 55.453 56.100 -0.022 0.000 0.896 236 R CB 1.007 31.321 30.300 0.023 0.000 1.218 236 R HN 0.060 nan 8.270 nan 0.000 0.462 237 D N 1.517 121.857 120.400 -0.100 0.000 2.455 237 D HA 0.093 3.770 4.640 -1.606 0.000 0.241 237 D C -0.118 176.059 176.300 -0.205 0.000 1.138 237 D CA 0.799 54.647 54.000 -0.252 0.000 0.877 237 D CB 1.637 42.364 40.800 -0.122 0.000 1.187 237 D HN 0.399 nan 8.370 nan 0.000 0.451 238 T N 0.242 114.595 114.554 -0.335 0.000 2.865 238 T HA 0.607 3.993 4.350 -1.606 0.000 0.294 238 T C -1.301 173.238 174.700 -0.269 0.000 1.119 238 T CA -0.995 60.972 62.100 -0.221 0.000 1.007 238 T CB 1.117 69.881 68.868 -0.174 0.000 1.225 238 T HN 0.518 nan 8.240 nan 0.000 0.515 239 R N 1.739 122.117 120.500 -0.204 0.000 2.734 239 R HA 0.396 3.772 4.340 -1.606 0.000 0.268 239 R C -3.192 172.870 176.300 -0.396 0.000 1.785 239 R CA -1.809 54.197 56.100 -0.157 0.000 1.461 239 R CB 0.776 31.104 30.300 0.048 0.000 1.308 239 R HN 0.317 nan 8.270 nan 0.000 0.586 240 P HA 0.060 nan 4.420 nan 0.000 0.271 240 P C -1.049 175.572 177.300 -1.131 0.000 1.218 240 P CA 0.059 62.545 63.100 -1.024 0.000 0.780 240 P CB 0.521 31.512 31.700 -1.183 0.000 0.901 241 H N 1.524 120.094 119.070 -0.834 0.000 3.026 241 H HA 0.518 4.109 4.556 -1.609 0.000 0.352 241 H C -1.885 173.355 175.328 -0.147 0.000 1.090 241 H CA -0.851 54.892 56.048 -0.508 0.000 1.268 241 H CB 0.799 30.465 29.762 -0.160 0.000 1.816 241 H HN 0.167 nan 8.280 nan 0.000 0.518 242 L N 6.630 127.516 121.223 -0.562 0.000 2.264 242 L HA 0.402 3.778 4.340 -1.606 0.000 0.287 242 L C -0.838 175.759 176.870 -0.455 0.000 1.039 242 L CA -0.317 54.398 54.840 -0.208 0.000 0.829 242 L CB 0.049 42.046 42.059 -0.103 0.000 1.211 242 L HN 0.645 nan 8.230 nan 0.000 0.427 243 I N 6.404 126.922 120.570 -0.088 0.000 2.581 243 I HA 0.174 3.380 4.170 -1.606 0.000 0.285 243 I C 1.435 177.633 176.117 0.134 0.000 1.129 243 I CA 0.853 62.213 61.300 0.101 0.000 1.397 243 I CB -0.138 38.009 38.000 0.244 0.000 1.399 243 I HN 0.928 nan 8.210 nan 0.000 0.537 244 G N 4.386 113.229 108.800 0.071 0.000 2.175 244 G HA2 -0.179 2.817 3.960 -1.606 0.000 0.244 244 G HA3 -0.179 2.817 3.960 -1.606 0.000 0.244 244 G C 0.368 175.374 174.900 0.178 0.000 0.982 244 G CA -0.090 45.066 45.100 0.092 0.000 0.641 244 G HN 0.944 nan 8.290 nan 0.000 0.527 245 G N -1.475 107.294 108.800 -0.051 0.000 3.217 245 G HA2 0.778 3.774 3.960 -1.606 0.000 0.213 245 G HA3 0.778 3.774 3.960 -1.606 0.000 0.213 245 G C -0.788 173.651 174.900 -0.769 0.000 1.294 245 G CA -0.205 44.654 45.100 -0.402 0.000 0.987 245 G HN 0.630 nan 8.290 nan 0.000 0.584 246 H N -2.759 115.867 119.070 -0.739 0.000 2.948 246 H HA 0.527 4.118 4.556 -1.608 0.000 0.315 246 H C -0.084 175.093 175.328 -0.253 0.000 1.360 246 H CA -0.105 55.794 56.048 -0.249 0.000 1.125 246 H CB 1.629 31.342 29.762 -0.082 0.000 1.844 246 H HN 0.801 nan 8.280 nan 0.000 0.529 247 G N 0.335 109.132 108.800 -0.004 0.000 2.404 247 G HA2 0.152 3.148 3.960 -1.606 0.000 0.316 247 G HA3 0.152 3.148 3.960 -1.606 0.000 0.316 247 G C -0.150 174.601 174.900 -0.248 0.000 1.074 247 G CA -0.361 44.496 45.100 -0.406 0.000 0.989 247 G HN 0.576 nan 8.290 nan 0.000 0.430 248 D N 2.041 122.361 120.400 -0.133 0.000 2.097 248 D HA -0.056 3.620 4.640 -1.606 0.000 0.195 248 D C -0.052 175.832 176.300 -0.693 0.000 0.989 248 D CA 1.291 55.086 54.000 -0.342 0.000 0.827 248 D CB 0.213 40.887 40.800 -0.211 0.000 0.966 248 D HN 0.576 nan 8.370 nan 0.000 0.456 249 W N -0.345 120.824 121.300 -0.219 0.000 2.968 249 W HA 0.473 4.166 4.660 -1.611 0.000 0.337 249 W C -1.275 174.968 176.519 -0.459 0.000 1.060 249 W CA -0.742 56.375 57.345 -0.380 0.000 1.240 249 W CB 1.625 30.849 29.460 -0.394 0.000 1.370 249 W HN -0.457 nan 8.180 nan 0.000 0.459 250 V N 2.883 122.602 119.914 -0.326 0.000 2.531 250 V HA 0.374 3.530 4.120 -1.606 0.000 0.301 250 V C -0.704 175.236 176.094 -0.258 0.000 1.034 250 V CA -0.898 61.206 62.300 -0.326 0.000 0.865 250 V CB 1.589 33.072 31.823 -0.568 0.000 0.995 250 V HN 0.559 nan 8.190 nan 0.000 0.424 251 W N 4.370 125.670 121.300 -0.001 0.000 2.253 251 W HA 0.280 3.973 4.660 -1.613 0.000 0.348 251 W C 1.258 177.779 176.519 0.004 0.000 0.920 251 W CA -0.372 56.998 57.345 0.042 0.000 1.518 251 W CB 0.854 30.382 29.460 0.114 0.000 1.446 251 W HN 0.951 nan 8.180 nan 0.000 0.361 252 E N -0.126 120.175 120.200 0.169 0.000 2.150 252 E HA -0.183 3.203 4.350 -1.606 0.000 0.193 252 E C 1.669 178.357 176.600 0.147 0.000 0.985 252 E CA 1.822 58.336 56.400 0.190 0.000 0.814 252 E CB -0.230 29.616 29.700 0.244 0.000 0.752 252 E HN 0.192 nan 8.360 nan 0.000 0.466 253 T N -2.873 111.752 114.554 0.119 0.000 3.113 253 T HA 0.244 3.631 4.350 -1.606 0.000 0.256 253 T C 1.550 176.227 174.700 -0.038 0.000 1.131 253 T CA 0.257 62.388 62.100 0.051 0.000 1.074 253 T CB 0.055 68.956 68.868 0.055 0.000 0.944 253 T HN 0.465 nan 8.240 nan 0.000 0.516 254 G N 1.827 110.622 108.800 -0.008 0.000 2.198 254 G HA2 -0.220 2.776 3.960 -1.606 0.000 0.260 254 G HA3 -0.220 2.776 3.960 -1.606 0.000 0.260 254 G C -0.205 174.381 174.900 -0.523 0.000 1.025 254 G CA -0.072 44.906 45.100 -0.203 0.000 0.769 254 G HN 0.562 nan 8.290 nan 0.000 0.507 255 K N 0.019 120.243 120.400 -0.292 0.000 2.449 255 K HA 0.490 3.846 4.320 -1.606 0.000 0.257 255 K C 0.609 177.139 176.600 -0.118 0.000 0.989 255 K CA -1.259 54.806 56.287 -0.369 0.000 0.916 255 K CB 0.695 33.078 32.500 -0.195 0.000 1.136 255 K HN -0.023 nan 8.250 nan 0.000 0.439 256 F N 0.959 120.783 119.950 -0.209 0.000 2.333 256 F HA -0.115 3.449 4.527 -1.605 0.000 0.300 256 F C 2.000 177.825 175.800 0.041 0.000 1.083 256 F CA 0.679 58.520 58.000 -0.265 0.000 1.395 256 F CB -0.838 37.928 39.000 -0.389 0.000 1.056 256 F HN 0.612 nan 8.300 nan 0.000 0.529 257 A N -0.661 122.283 122.820 0.207 0.000 2.168 257 A HA -0.051 3.306 4.320 -1.606 0.000 0.215 257 A C 1.042 178.738 177.584 0.186 0.000 1.152 257 A CA 0.319 52.460 52.037 0.173 0.000 0.716 257 A CB -0.693 18.378 19.000 0.118 0.000 0.794 257 A HN 0.187 nan 8.150 nan 0.000 0.465 258 N N 1.230 120.080 118.700 0.249 0.000 2.498 258 N HA 0.319 4.095 4.740 -1.606 0.000 0.287 258 N C -3.008 172.658 175.510 0.261 0.000 1.097 258 N CA -1.466 51.716 53.050 0.221 0.000 0.973 258 N CB 0.631 39.237 38.487 0.199 0.000 1.153 258 N HN 0.076 nan 8.380 nan 0.000 0.472 259 P HA 0.131 nan 4.420 nan 0.000 0.268 259 P C -2.383 174.809 177.300 -0.181 0.000 1.204 259 P CA -0.729 62.366 63.100 -0.009 0.000 0.768 259 P CB -0.180 31.508 31.700 -0.021 0.000 0.842 260 P HA 0.158 nan 4.420 nan 0.000 0.274 260 P C -0.406 176.772 177.300 -0.204 0.000 1.246 260 P CA -0.123 62.479 63.100 -0.830 0.000 0.795 260 P CB 0.955 31.729 31.700 -1.543 0.000 1.006 261 Q N 0.307 120.010 119.800 -0.163 0.000 2.226 261 Q HA 0.380 3.756 4.340 -1.606 0.000 0.256 261 Q C 0.314 176.236 176.000 -0.130 0.000 0.962 261 Q CA -0.713 55.060 55.803 -0.051 0.000 0.887 261 Q CB 1.812 30.511 28.738 -0.065 0.000 1.282 261 Q HN 0.464 nan 8.270 nan 0.000 0.449 262 R N 0.290 120.630 120.500 -0.267 0.000 2.787 262 R HA 0.404 3.780 4.340 -1.606 0.000 0.271 262 R C -0.728 175.353 176.300 -0.365 0.000 0.993 262 R CA -0.621 55.117 56.100 -0.605 0.000 0.993 262 R CB 1.023 30.637 30.300 -1.143 0.000 1.155 262 R HN 0.551 nan 8.270 nan 0.000 0.486 263 D N 0.030 120.202 120.400 -0.379 0.000 3.076 263 D HA -0.151 3.525 4.640 -1.606 0.000 0.218 263 D C -0.199 176.093 176.300 -0.013 0.000 1.156 263 D CA 0.914 54.780 54.000 -0.222 0.000 0.921 263 D CB -1.057 39.599 40.800 -0.240 0.000 1.113 263 D HN 0.478 nan 8.370 nan 0.000 0.418 264 L N 1.192 122.417 121.223 0.003 0.000 2.525 264 L HA -0.026 3.350 4.340 -1.606 0.000 0.278 264 L C 2.242 179.312 176.870 0.334 0.000 1.218 264 L CA 0.586 55.523 54.840 0.161 0.000 0.878 264 L CB 0.320 42.492 42.059 0.187 0.000 1.127 264 L HN 0.164 nan 8.230 nan 0.000 0.492 265 E N 1.029 121.406 120.200 0.295 0.000 2.075 265 E HA 0.005 3.391 4.350 -1.606 0.000 0.190 265 E C -0.110 176.706 176.600 0.361 0.000 0.969 265 E CA 0.500 57.068 56.400 0.280 0.000 0.815 265 E CB 0.233 30.034 29.700 0.170 0.000 0.776 265 E HN 0.607 nan 8.360 nan 0.000 0.457 266 T N 0.979 115.680 114.554 0.246 0.000 2.886 266 T HA 0.425 3.811 4.350 -1.606 0.000 0.292 266 T C -1.251 173.603 174.700 0.257 0.000 1.012 266 T CA -0.889 61.261 62.100 0.084 0.000 0.982 266 T CB 0.987 69.791 68.868 -0.107 0.000 1.018 266 T HN 0.369 nan 8.240 nan 0.000 0.451 267 W N 1.631 122.976 121.300 0.075 0.000 2.767 267 W HA 0.874 4.561 4.660 -1.622 0.000 0.375 267 W C -1.261 175.354 176.519 0.160 0.000 1.461 267 W CA -1.345 56.056 57.345 0.094 0.000 1.415 267 W CB 0.590 30.098 29.460 0.081 0.000 1.581 267 W HN 0.462 nan 8.180 nan 0.000 0.672 268 F N 2.211 122.271 119.950 0.183 0.000 2.562 268 F HA 0.485 5.010 4.527 -0.003 0.000 0.319 268 F C -1.248 174.593 175.800 0.069 0.000 1.154 268 F CA -1.891 56.136 58.000 0.044 0.000 0.931 268 F CB 0.928 39.951 39.000 0.037 0.000 1.198 268 F HN 0.097 nan 8.300 nan 0.000 0.444 269 I N 5.930 126.222 120.570 -0.463 0.000 2.339 269 I HA 0.374 3.580 4.170 -1.606 0.000 0.290 269 I C 0.177 175.908 176.117 -0.644 0.000 0.994 269 I CA -0.704 60.381 61.300 -0.358 0.000 1.191 269 I CB 1.273 39.141 38.000 -0.221 0.000 1.343 269 I HN 0.528 nan 8.210 nan 0.000 0.458 270 R N 3.310 123.564 120.500 -0.409 0.000 2.491 270 R HA 0.375 3.751 4.340 -1.606 0.000 0.283 270 R C 0.760 176.941 176.300 -0.199 0.000 1.072 270 R CA -0.207 55.700 56.100 -0.320 0.000 1.048 270 R CB 0.423 30.672 30.300 -0.084 0.000 0.983 270 R HN 0.831 nan 8.270 nan 0.000 0.450 271 G N 0.509 109.213 108.800 -0.161 0.000 2.305 271 G HA2 0.332 3.328 3.960 -1.606 0.000 0.243 271 G HA3 0.332 3.328 3.960 -1.606 0.000 0.243 271 G C 0.759 175.638 174.900 -0.035 0.000 1.288 271 G CA 0.225 45.271 45.100 -0.091 0.000 0.901 271 G HN 0.807 nan 8.290 nan 0.000 0.516 272 G N 0.132 108.923 108.800 -0.015 0.000 2.142 272 G HA2 0.143 3.139 3.960 -1.606 0.000 0.225 272 G HA3 0.143 3.139 3.960 -1.606 0.000 0.225 272 G C 0.333 175.328 174.900 0.159 0.000 1.015 272 G CA 0.733 45.888 45.100 0.092 0.000 0.716 272 G HN 2.210 nan 8.290 nan 0.000 0.508 273 S N -1.747 113.979 115.700 0.043 0.000 2.643 273 S HA 0.975 4.481 4.470 -1.606 0.000 0.270 273 S C -0.462 174.119 174.600 -0.032 0.000 1.166 273 S CA 0.238 58.464 58.200 0.043 0.000 0.815 273 S CB 1.900 65.106 63.200 0.010 0.000 1.139 273 S HN 2.026 nan 8.310 nan 0.000 0.472 274 A N -0.020 122.768 122.820 -0.053 0.000 2.386 274 A HA 0.963 4.319 4.320 -1.606 0.000 0.311 274 A C 0.190 177.735 177.584 -0.065 0.000 1.068 274 A CA -0.353 51.646 52.037 -0.062 0.000 0.743 274 A CB 1.193 20.138 19.000 -0.091 0.000 1.258 274 A HN 1.683 nan 8.150 nan 0.000 0.429 275 G N -0.614 108.203 108.800 0.028 0.000 3.042 275 G HA2 0.876 3.872 3.960 -1.606 0.000 0.278 275 G HA3 0.876 3.872 3.960 -1.606 0.000 0.278 275 G C -0.719 174.264 174.900 0.138 0.000 1.371 275 G CA -0.222 44.924 45.100 0.078 0.000 1.009 275 G HN 1.911 nan 8.290 nan 0.000 0.523 276 A N -1.402 121.539 122.820 0.202 0.000 2.517 276 A HA 0.879 4.235 4.320 -1.606 0.000 0.297 276 A C -0.611 177.113 177.584 0.233 0.000 1.050 276 A CA 0.103 52.273 52.037 0.222 0.000 0.694 276 A CB 1.414 20.549 19.000 0.225 0.000 1.277 276 A HN 2.162 nan 8.150 nan 0.000 0.400 277 A N 1.973 124.858 122.820 0.109 0.000 2.393 277 A HA 0.767 4.123 4.320 -1.606 0.000 0.306 277 A C -1.026 176.582 177.584 0.040 0.000 1.050 277 A CA -0.415 51.575 52.037 -0.077 0.000 0.724 277 A CB 0.910 19.580 19.000 -0.551 0.000 1.248 277 A HN 0.883 nan 8.150 nan 0.000 0.424 278 L N 2.094 123.373 121.223 0.093 0.000 2.289 278 L HA 0.500 3.877 4.340 -1.606 0.000 0.285 278 L C -0.962 175.952 176.870 0.074 0.000 1.049 278 L CA -0.532 54.377 54.840 0.114 0.000 0.804 278 L CB 1.225 43.414 42.059 0.218 0.000 1.195 278 L HN 0.762 nan 8.230 nan 0.000 0.428 279 Y N 1.523 121.741 120.300 -0.137 0.000 2.406 279 Y HA 0.384 3.972 4.550 -1.604 0.000 0.340 279 Y C -0.418 175.299 175.900 -0.305 0.000 0.975 279 Y CA -0.915 57.022 58.100 -0.271 0.000 1.056 279 Y CB 2.051 40.259 38.460 -0.421 0.000 1.210 279 Y HN 0.449 nan 8.280 nan 0.000 0.448 280 T N 7.350 121.412 114.554 -0.820 0.000 2.733 280 T HA 0.351 3.737 4.350 -1.606 0.000 0.294 280 T C -0.495 173.589 174.700 -1.026 0.000 0.956 280 T CA -0.232 61.487 62.100 -0.635 0.000 0.987 280 T CB -0.401 68.269 68.868 -0.330 0.000 0.920 280 T HN 0.339 nan 8.240 nan 0.000 0.470 281 F N 2.366 122.025 119.950 -0.484 0.000 2.563 281 F HA 0.213 3.777 4.527 -1.605 0.000 0.363 281 F C 1.701 177.410 175.800 -0.152 0.000 1.123 281 F CA 0.179 58.005 58.000 -0.290 0.000 1.307 281 F CB 0.738 39.690 39.000 -0.079 0.000 1.115 281 F HN 0.494 nan 8.300 nan 0.000 0.592 282 K N 0.469 120.959 120.400 0.150 0.000 2.529 282 K HA 0.163 3.519 4.320 -1.606 0.000 0.215 282 K C -0.280 176.372 176.600 0.087 0.000 1.286 282 K CA -0.007 56.324 56.287 0.074 0.000 0.997 282 K CB 0.805 33.302 32.500 -0.004 0.000 1.063 282 K HN 0.516 nan 8.250 nan 0.000 0.590 283 Q N 0.808 120.753 119.800 0.242 0.000 2.397 283 Q HA 0.394 3.770 4.340 -1.606 0.000 0.275 283 Q C -2.745 173.486 176.000 0.384 0.000 1.090 283 Q CA -1.999 53.906 55.803 0.170 0.000 0.809 283 Q CB 2.485 31.244 28.738 0.035 0.000 1.362 283 Q HN -0.052 nan 8.270 nan 0.000 0.431 284 P HA 0.629 nan 4.420 nan 0.000 0.284 284 P C -0.133 177.353 177.300 0.310 0.000 1.292 284 P CA 0.075 63.371 63.100 0.327 0.000 0.800 284 P CB 1.189 33.042 31.700 0.255 0.000 1.188 285 G N -1.973 106.953 108.800 0.210 0.000 2.343 285 G HA2 0.034 3.030 3.960 -1.606 0.000 0.562 285 G HA3 0.034 3.030 3.960 -1.606 0.000 0.562 285 G C -1.544 173.420 174.900 0.108 0.000 1.269 285 G CA -0.648 44.512 45.100 0.100 0.000 1.011 285 G HN 0.419 nan 8.290 nan 0.000 0.498 286 V N 1.077 121.005 119.914 0.023 0.000 2.432 286 V HA 0.568 3.724 4.120 -1.606 0.000 0.275 286 V C -0.308 175.824 176.094 0.064 0.000 1.043 286 V CA -0.291 62.044 62.300 0.059 0.000 0.925 286 V CB 0.658 32.444 31.823 -0.061 0.000 0.985 286 V HN 0.571 nan 8.190 nan 0.000 0.466 287 Y N 2.309 122.685 120.300 0.128 0.000 2.419 287 Y HA 0.708 4.293 4.550 -1.608 0.000 0.328 287 Y C 0.491 176.539 175.900 0.248 0.000 1.162 287 Y CA -0.808 57.410 58.100 0.198 0.000 1.174 287 Y CB 1.584 40.216 38.460 0.286 0.000 1.228 287 Y HN 0.651 nan 8.280 nan 0.000 0.473 288 A N 2.152 125.224 122.820 0.419 0.000 2.288 288 A HA 0.493 3.850 4.320 -1.606 0.000 0.320 288 A C -1.937 175.883 177.584 0.395 0.000 1.217 288 A CA -0.536 51.767 52.037 0.444 0.000 0.840 288 A CB 0.021 19.262 19.000 0.402 0.000 1.179 288 A HN 0.656 nan 8.150 nan 0.000 0.504 289 Y N 4.394 124.840 120.300 0.243 0.000 2.353 289 Y HA 0.577 4.165 4.550 -1.604 0.000 0.340 289 Y C -0.862 175.189 175.900 0.253 0.000 0.972 289 Y CA -1.287 56.930 58.100 0.195 0.000 1.157 289 Y CB 0.900 39.478 38.460 0.197 0.000 1.157 289 Y HN 0.723 nan 8.280 nan 0.000 0.495 290 L N 3.042 124.137 121.223 -0.214 0.000 2.479 290 L HA 0.563 3.940 4.340 -1.606 0.000 0.255 290 L C -1.025 175.674 176.870 -0.285 0.000 1.026 290 L CA -1.332 53.380 54.840 -0.213 0.000 0.842 290 L CB 1.141 43.044 42.059 -0.261 0.000 1.444 290 L HN 0.523 nan 8.230 nan 0.000 0.409 291 N N 0.473 119.037 118.700 -0.227 0.000 2.420 291 N HA 0.023 3.799 4.740 -1.606 0.000 0.262 291 N C 0.224 175.574 175.510 -0.268 0.000 1.144 291 N CA 0.237 53.154 53.050 -0.222 0.000 0.952 291 N CB 0.165 38.553 38.487 -0.166 0.000 1.081 291 N HN 0.784 nan 8.380 nan 0.000 0.480 292 H N 3.025 121.935 119.070 -0.268 0.000 2.566 292 H HA 0.040 3.632 4.556 -1.608 0.000 0.280 292 H C -0.272 174.926 175.328 -0.217 0.000 1.042 292 H CA 0.114 56.002 56.048 -0.266 0.000 1.168 292 H CB -0.044 29.543 29.762 -0.291 0.000 1.340 292 H HN 0.523 nan 8.280 nan 0.000 0.597 293 N N 1.365 120.010 118.700 -0.092 0.000 2.415 293 N HA -0.015 3.761 4.740 -1.606 0.000 0.246 293 N C 0.974 176.348 175.510 -0.228 0.000 1.078 293 N CA -0.160 52.829 53.050 -0.101 0.000 0.942 293 N CB 0.539 38.982 38.487 -0.073 0.000 1.140 293 N HN 0.331 nan 8.380 nan 0.000 0.501 294 L N 3.912 124.992 121.223 -0.239 0.000 2.478 294 L HA -0.004 3.372 4.340 -1.606 0.000 0.223 294 L C 1.849 178.579 176.870 -0.232 0.000 1.140 294 L CA 0.467 55.079 54.840 -0.381 0.000 0.842 294 L CB -0.030 41.876 42.059 -0.255 0.000 0.953 294 L HN 0.581 nan 8.230 nan 0.000 0.452 295 I N -0.271 120.220 120.570 -0.131 0.000 2.193 295 I HA -0.224 2.982 4.170 -1.606 0.000 0.240 295 I C 2.337 178.375 176.117 -0.132 0.000 1.084 295 I CA 1.229 62.478 61.300 -0.085 0.000 1.365 295 I CB -0.301 37.665 38.000 -0.057 0.000 1.064 295 I HN 0.213 nan 8.210 nan 0.000 0.410 296 E N 1.223 121.328 120.200 -0.158 0.000 2.160 296 E HA -0.229 3.157 4.350 -1.606 0.000 0.195 296 E C 2.263 178.708 176.600 -0.259 0.000 0.991 296 E CA 1.371 57.665 56.400 -0.177 0.000 0.810 296 E CB -0.197 29.414 29.700 -0.148 0.000 0.742 296 E HN 0.558 nan 8.360 nan 0.000 0.466 297 A N 0.822 123.409 122.820 -0.389 0.000 1.843 297 A HA -0.078 3.278 4.320 -1.606 0.000 0.213 297 A C 1.798 179.138 177.584 -0.406 0.000 1.202 297 A CA 0.935 52.634 52.037 -0.563 0.000 0.607 297 A CB -0.469 17.977 19.000 -0.923 0.000 0.847 297 A HN 0.116 nan 8.150 nan 0.000 0.445 298 F N 0.144 120.002 119.950 -0.153 0.000 2.219 298 F HA 0.081 3.650 4.527 -1.598 0.000 0.294 298 F C 2.480 178.217 175.800 -0.105 0.000 1.086 298 F CA 0.957 58.885 58.000 -0.121 0.000 1.330 298 F CB -0.456 38.484 39.000 -0.099 0.000 1.047 298 F HN 0.168 nan 8.300 nan 0.000 0.495 299 E N 0.108 120.343 120.200 0.058 0.000 2.086 299 E HA 0.052 3.438 4.350 -1.606 0.000 0.190 299 E C 2.324 178.892 176.600 -0.054 0.000 0.975 299 E CA 0.795 57.197 56.400 0.003 0.000 0.813 299 E CB -0.249 29.442 29.700 -0.014 0.000 0.768 299 E HN 0.348 nan 8.360 nan 0.000 0.457 300 L N -1.226 119.939 121.223 -0.097 0.000 2.463 300 L HA 0.254 3.630 4.340 -1.606 0.000 0.219 300 L C 1.424 178.227 176.870 -0.112 0.000 1.088 300 L CA 0.660 55.420 54.840 -0.132 0.000 0.849 300 L CB 0.291 42.260 42.059 -0.151 0.000 1.012 300 L HN 0.253 nan 8.230 nan 0.000 0.468 301 G N -0.138 108.577 108.800 -0.143 0.000 2.227 301 G HA2 -0.144 2.852 3.960 -1.606 0.000 0.168 301 G HA3 -0.144 2.852 3.960 -1.606 0.000 0.168 301 G C 0.385 175.066 174.900 -0.365 0.000 1.006 301 G CA -0.167 44.831 45.100 -0.171 0.000 0.684 301 G HN 0.284 nan 8.290 nan 0.000 0.489 302 A N 0.241 122.772 122.820 -0.482 0.000 3.126 302 A HA 0.894 4.250 4.320 -1.606 0.000 0.268 302 A C 0.646 177.524 177.584 -1.177 0.000 1.605 302 A CA 1.120 52.609 52.037 -0.912 0.000 1.305 302 A CB -0.642 18.071 19.000 -0.478 0.000 1.160 302 A HN 2.060 nan 8.150 nan 0.000 0.609 303 A N -0.014 122.131 122.820 -1.125 0.000 2.547 303 A HA 0.844 4.200 4.320 -1.606 0.000 0.297 303 A C -0.112 177.271 177.584 -0.334 0.000 1.056 303 A CA 0.052 51.731 52.037 -0.596 0.000 0.688 303 A CB 1.077 19.908 19.000 -0.281 0.000 1.282 303 A HN 1.513 nan 8.150 nan 0.000 0.400 304 G N -0.253 108.548 108.800 0.002 0.000 2.725 304 G HA2 0.694 3.690 3.960 -1.606 0.000 0.288 304 G HA3 0.694 3.690 3.960 -1.606 0.000 0.288 304 G C -1.318 173.611 174.900 0.047 0.000 1.399 304 G CA -0.553 44.567 45.100 0.033 0.000 0.859 304 G HN 0.874 nan 8.290 nan 0.000 0.479 305 H N -1.478 117.706 119.070 0.191 0.000 2.731 305 H HA 0.659 4.251 4.556 -1.606 0.000 0.368 305 H C -0.693 174.713 175.328 0.130 0.000 1.168 305 H CA -0.823 55.329 56.048 0.173 0.000 1.181 305 H CB 2.814 32.652 29.762 0.126 0.000 1.743 305 H HN 0.229 nan 8.280 nan 0.000 0.547 306 I N 1.466 122.214 120.570 0.298 0.000 2.497 306 I HA 0.117 3.323 4.170 -1.606 0.000 0.284 306 I C -0.619 175.586 176.117 0.146 0.000 1.060 306 I CA -0.683 60.701 61.300 0.141 0.000 1.071 306 I CB 1.678 39.747 38.000 0.115 0.000 1.216 306 I HN 0.207 nan 8.210 nan 0.000 0.442 307 K N 5.266 125.708 120.400 0.071 0.000 2.310 307 K HA 0.428 3.785 4.320 -1.606 0.000 0.290 307 K C -0.632 175.964 176.600 -0.008 0.000 1.077 307 K CA -0.284 56.041 56.287 0.062 0.000 0.922 307 K CB 1.041 33.571 32.500 0.049 0.000 1.057 307 K HN 0.408 nan 8.250 nan 0.000 0.479 308 V N 5.402 125.336 119.914 0.032 0.000 2.357 308 V HA 0.342 3.499 4.120 -1.606 0.000 0.284 308 V C 0.104 176.219 176.094 0.035 0.000 1.018 308 V CA -0.833 61.422 62.300 -0.076 0.000 0.841 308 V CB 1.508 33.241 31.823 -0.151 0.000 0.991 308 V HN 0.785 nan 8.190 nan 0.000 0.437 309 E N 2.730 122.934 120.200 0.007 0.000 2.318 309 E HA 0.780 4.166 4.350 -1.606 0.000 0.265 309 E C 0.516 177.156 176.600 0.067 0.000 1.069 309 E CA 0.319 56.747 56.400 0.047 0.000 0.893 309 E CB 2.029 31.750 29.700 0.035 0.000 1.076 309 E HN 0.966 nan 8.360 nan 0.000 0.414 310 G N -0.750 108.102 108.800 0.086 0.000 2.315 310 G HA2 0.268 3.264 3.960 -1.606 0.000 0.296 310 G HA3 0.268 3.264 3.960 -1.606 0.000 0.296 310 G C -1.101 173.873 174.900 0.124 0.000 1.289 310 G CA -0.320 44.837 45.100 0.094 0.000 0.996 310 G HN 0.560 nan 8.290 nan 0.000 0.487 311 K N -0.172 120.298 120.400 0.117 0.000 2.234 311 K HA 0.562 3.918 4.320 -1.606 0.000 0.277 311 K C 0.226 176.930 176.600 0.172 0.000 1.038 311 K CA -0.180 56.191 56.287 0.140 0.000 0.888 311 K CB 0.863 33.421 32.500 0.097 0.000 1.091 311 K HN 1.255 nan 8.250 nan 0.000 0.467 312 W N 3.782 125.115 121.300 0.054 0.000 2.314 312 W HA -0.003 3.692 4.660 -1.607 0.000 0.339 312 W C -0.426 176.125 176.519 0.053 0.000 1.293 312 W CA 0.655 58.034 57.345 0.055 0.000 1.288 312 W CB 0.533 30.017 29.460 0.040 0.000 1.186 312 W HN 0.733 nan 8.180 nan 0.000 0.566 313 N N 4.346 122.570 118.700 -0.794 0.000 2.479 313 N HA 0.049 3.825 4.740 -1.606 0.000 0.261 313 N C 0.076 175.275 175.510 -0.519 0.000 0.979 313 N CA -0.212 52.551 53.050 -0.479 0.000 0.930 313 N CB 0.964 39.249 38.487 -0.336 0.000 1.172 313 N HN 0.309 nan 8.380 nan 0.000 0.499 314 D N 1.745 122.065 120.400 -0.133 0.000 2.317 314 D HA -0.085 3.591 4.640 -1.606 0.000 0.211 314 D C 0.939 177.241 176.300 0.003 0.000 0.966 314 D CA 0.637 54.665 54.000 0.046 0.000 0.876 314 D CB 0.377 41.257 40.800 0.133 0.000 0.927 314 D HN 0.680 nan 8.370 nan 0.000 0.519 315 D N -0.222 120.151 120.400 -0.046 0.000 2.091 315 D HA -0.060 3.616 4.640 -1.606 0.000 0.199 315 D C 2.195 178.469 176.300 -0.043 0.000 0.980 315 D CA 0.761 54.743 54.000 -0.030 0.000 0.831 315 D CB 0.011 40.791 40.800 -0.033 0.000 0.987 315 D HN 0.075 nan 8.370 nan 0.000 0.460 316 L N -0.905 120.260 121.223 -0.095 0.000 1.970 316 L HA -0.034 3.342 4.340 -1.606 0.000 0.212 316 L C 1.344 178.180 176.870 -0.058 0.000 1.071 316 L CA 0.735 55.521 54.840 -0.090 0.000 0.751 316 L CB -0.272 41.701 42.059 -0.142 0.000 0.889 316 L HN 0.229 nan 8.230 nan 0.000 0.432 317 M N -0.695 118.847 119.600 -0.097 0.000 2.378 317 M HA 0.370 3.886 4.480 -1.606 0.000 0.289 317 M C -1.437 175.011 176.300 0.246 0.000 1.136 317 M CA -0.510 54.830 55.300 0.067 0.000 0.917 317 M CB 2.356 35.027 32.600 0.119 0.000 1.669 317 M HN -0.172 nan 8.290 nan 0.000 0.461 318 K N 2.995 123.541 120.400 0.244 0.000 2.501 318 K HA 0.295 3.652 4.320 -1.606 0.000 0.252 318 K C -1.586 175.118 176.600 0.173 0.000 0.934 318 K CA -0.536 55.909 56.287 0.264 0.000 0.797 318 K CB 2.458 35.066 32.500 0.179 0.000 1.270 318 K HN 0.830 nan 8.250 nan 0.000 0.431 319 Q N 5.917 125.797 119.800 0.134 0.000 2.344 319 Q HA 0.114 3.490 4.340 -1.606 0.000 0.253 319 Q C 0.602 176.632 176.000 0.049 0.000 1.050 319 Q CA -0.322 55.519 55.803 0.063 0.000 0.912 319 Q CB 0.570 29.312 28.738 0.007 0.000 1.258 319 Q HN 0.635 nan 8.270 nan 0.000 0.443 320 I N 1.767 122.365 120.570 0.047 0.000 2.206 320 I HA -0.083 3.123 4.170 -1.606 0.000 0.239 320 I C 0.448 176.579 176.117 0.023 0.000 1.078 320 I CA 0.885 62.207 61.300 0.037 0.000 1.367 320 I CB -0.262 37.760 38.000 0.038 0.000 1.078 320 I HN 0.223 nan 8.210 nan 0.000 0.413 321 K N 1.134 121.545 120.400 0.018 0.000 2.394 321 K HA 0.684 4.040 4.320 -1.606 0.000 0.260 321 K C -0.068 176.534 176.600 0.003 0.000 0.967 321 K CA -0.534 55.758 56.287 0.009 0.000 0.855 321 K CB 1.543 34.048 32.500 0.008 0.000 1.101 321 K HN 0.330 nan 8.250 nan 0.000 0.433 322 A N 4.067 126.884 122.820 -0.005 0.000 2.492 322 A HA 0.358 3.714 4.320 -1.606 0.000 0.236 322 A C -1.899 175.679 177.584 -0.011 0.000 1.078 322 A CA -0.756 51.273 52.037 -0.013 0.000 0.773 322 A CB -0.683 18.304 19.000 -0.021 0.000 1.023 322 A HN 0.607 nan 8.150 nan 0.000 0.504 323 P HA 0.347 nan 4.420 nan 0.000 0.260 323 P C -0.559 176.734 177.300 -0.011 0.000 1.185 323 P CA 0.972 64.065 63.100 -0.012 0.000 0.763 323 P CB 0.420 32.110 31.700 -0.016 0.000 0.776 324 A N 4.310 127.126 122.820 -0.008 0.000 2.574 324 A HA 0.635 3.991 4.320 -1.606 0.000 0.297 324 A C -2.631 174.949 177.584 -0.006 0.000 1.062 324 A CA -1.336 50.697 52.037 -0.007 0.000 0.686 324 A CB -0.200 18.797 19.000 -0.006 0.000 1.285 324 A HN 0.340 nan 8.150 nan 0.000 0.403 325 P HA 0.105 nan 4.420 nan 0.000 0.267 325 P C -0.628 176.670 177.300 -0.003 0.000 1.175 325 P CA 0.410 63.507 63.100 -0.005 0.000 0.763 325 P CB 0.140 31.837 31.700 -0.005 0.000 0.795 326 I N 3.836 124.404 120.570 -0.003 0.000 2.363 326 I HA 0.094 3.300 4.170 -1.606 0.000 0.292 326 I C -0.927 175.190 176.117 -0.001 0.000 1.075 326 I CA -1.627 59.672 61.300 -0.002 0.000 1.333 326 I CB -0.415 37.584 38.000 -0.002 0.000 1.415 326 I HN 0.440 nan 8.210 nan 0.000 0.502 327 P HA 0.000 nan 4.420 nan 0.000 0.216 327 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 327 P CB 0.000 31.700 31.700 0.001 0.000 0.726