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 2pqg_1_B DATA FIRST_RESID 22 DATA SEQUENCE KFTEIFPVED ANYPYSAFIA SVRKDVIKHC TDHKGIFQPV LPPEKKVPEL DATA SEQUENCE WLYTELKTRT SSITLAIRMD NLYLVGFRTP GGVWWEFGKD GDTHLLGDNP DATA SEQUENCE RWLGFGGRYQ DLIGNKGLET VTMGRAEMTR AVNDLAKKKK MATLEEEXXX DATA SEQUENCE XXXXXXXXAD LAAAAAADPQ ADTKSKLVKL VVMVCEGLRF NTVSRTVDAG DATA SEQUENCE FNSQHGVTLT VTQGKQVQKW DRISKAAFEW ADHPTAVIPD MQKLGIKDKN DATA SEQUENCE EAARIVALVK NQTT 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.715 176.600 0.191 0.000 0.988 22 K CA 0.000 56.352 56.287 0.108 0.000 0.838 22 K CB 0.000 32.658 32.500 0.263 0.000 1.064 23 F N 2.397 122.375 119.950 0.046 0.000 2.507 23 F HA 0.727 5.252 4.527 -0.004 0.000 0.325 23 F C -0.302 175.573 175.800 0.125 0.000 1.116 23 F CA -0.946 57.099 58.000 0.074 0.000 0.930 23 F CB 1.265 40.329 39.000 0.108 0.000 1.146 23 F HN -0.282 nan 8.300 nan 0.000 0.447 24 T N 1.804 116.408 114.554 0.085 0.000 2.907 24 T HA 0.728 5.075 4.350 -0.006 0.000 0.284 24 T C -0.191 174.576 174.700 0.112 0.000 1.004 24 T CA -0.082 62.059 62.100 0.067 0.000 1.063 24 T CB 1.410 70.343 68.868 0.110 0.000 0.992 24 T HN 1.003 nan 8.240 nan 0.000 0.483 25 E N 1.676 121.954 120.200 0.129 0.000 2.314 25 E HA 0.713 5.060 4.350 -0.006 0.000 0.272 25 E C -1.119 175.676 176.600 0.325 0.000 0.884 25 E CA -0.874 55.659 56.400 0.221 0.000 0.753 25 E CB 1.227 31.017 29.700 0.149 0.000 1.213 25 E HN 0.736 nan 8.360 nan 0.000 0.432 26 I N 0.820 121.610 120.570 0.367 0.000 2.603 26 I HA 0.693 4.860 4.170 -0.006 0.000 0.300 26 I C -0.669 175.611 176.117 0.272 0.000 1.017 26 I CA -1.059 60.405 61.300 0.273 0.000 1.098 26 I CB 1.968 40.075 38.000 0.178 0.000 1.279 26 I HN 0.708 nan 8.210 nan 0.000 0.437 27 F N 6.799 126.592 119.950 -0.263 0.000 2.612 27 F HA 0.426 4.950 4.527 -0.006 0.000 0.332 27 F C -2.365 173.207 175.800 -0.379 0.000 1.167 27 F CA -2.031 55.575 58.000 -0.657 0.000 0.970 27 F CB 2.227 40.356 39.000 -1.451 0.000 1.234 27 F HN 0.185 nan 8.300 nan 0.000 0.453 28 P HA 0.030 nan 4.420 nan 0.000 0.263 28 P C 0.935 177.708 177.300 -0.878 0.000 1.601 28 P CA 0.200 62.983 63.100 -0.529 0.000 1.161 28 P CB 0.953 32.515 31.700 -0.230 0.000 1.730 29 V N 3.636 123.103 119.914 -0.746 0.000 2.278 29 V HA -0.260 3.857 4.120 -0.006 0.000 0.251 29 V C 2.200 178.093 176.094 -0.335 0.000 1.062 29 V CA 1.925 63.872 62.300 -0.588 0.000 1.038 29 V CB -1.090 30.597 31.823 -0.227 0.000 0.646 29 V HN 0.455 nan 8.190 nan 0.000 0.447 30 E N -0.349 119.709 120.200 -0.238 0.000 2.481 30 E HA -0.056 4.290 4.350 -0.006 0.000 0.195 30 E C 0.514 177.056 176.600 -0.097 0.000 1.047 30 E CA 0.074 56.394 56.400 -0.134 0.000 0.867 30 E CB -0.056 29.583 29.700 -0.103 0.000 0.858 30 E HN 0.558 nan 8.360 nan 0.000 0.513 31 D N 0.580 120.899 120.400 -0.135 0.000 2.359 31 D HA 0.085 4.722 4.640 -0.006 0.000 0.250 31 D C 0.834 177.157 176.300 0.039 0.000 1.264 31 D CA -0.039 53.938 54.000 -0.039 0.000 0.911 31 D CB 0.910 41.702 40.800 -0.013 0.000 1.056 31 D HN 0.025 nan 8.370 nan 0.000 0.499 32 A N 4.621 127.474 122.820 0.055 0.000 2.070 32 A HA -0.189 4.127 4.320 -0.006 0.000 0.220 32 A C 1.848 179.514 177.584 0.138 0.000 1.159 32 A CA 0.906 53.003 52.037 0.101 0.000 0.656 32 A CB -0.191 18.847 19.000 0.063 0.000 0.800 32 A HN 0.619 nan 8.150 nan 0.000 0.453 33 N N -1.635 117.139 118.700 0.123 0.000 2.463 33 N HA -0.035 4.701 4.740 -0.006 0.000 0.181 33 N C -0.434 175.189 175.510 0.188 0.000 1.078 33 N CA 0.410 53.535 53.050 0.124 0.000 0.902 33 N CB 0.008 38.540 38.487 0.075 0.000 0.970 33 N HN 0.497 nan 8.380 nan 0.000 0.451 34 Y N 4.368 124.726 120.300 0.097 0.000 2.594 34 Y HA 0.297 4.843 4.550 -0.006 0.000 0.342 34 Y C -2.211 173.840 175.900 0.251 0.000 1.010 34 Y CA -3.507 54.688 58.100 0.159 0.000 1.270 34 Y CB 0.290 38.835 38.460 0.142 0.000 1.125 34 Y HN -0.023 nan 8.280 nan 0.000 0.513 35 P HA -0.074 nan 4.420 nan 0.000 0.268 35 P C 0.499 177.969 177.300 0.285 0.000 1.205 35 P CA 0.146 63.456 63.100 0.351 0.000 0.771 35 P CB 0.989 32.823 31.700 0.222 0.000 0.858 36 Y N 3.471 123.645 120.300 -0.210 0.000 2.207 36 Y HA -0.284 4.263 4.550 -0.005 0.000 0.287 36 Y C 2.464 178.189 175.900 -0.292 0.000 1.156 36 Y CA 2.667 60.373 58.100 -0.656 0.000 1.182 36 Y CB -0.818 36.767 38.460 -1.459 0.000 0.979 36 Y HN 0.433 nan 8.280 nan 0.000 0.521 37 S N 0.376 115.984 115.700 -0.153 0.000 2.383 37 S HA -0.236 4.231 4.470 -0.006 0.000 0.229 37 S C 2.231 176.769 174.600 -0.104 0.000 1.030 37 S CA 1.094 59.203 58.200 -0.152 0.000 1.002 37 S CB -1.192 62.012 63.200 0.006 0.000 0.829 37 S HN 0.566 nan 8.310 nan 0.000 0.467 38 A N 0.661 123.516 122.820 0.057 0.000 1.972 38 A HA 0.108 4.425 4.320 -0.006 0.000 0.219 38 A C 1.916 179.613 177.584 0.190 0.000 1.169 38 A CA 1.273 53.401 52.037 0.151 0.000 0.635 38 A CB -0.941 18.207 19.000 0.246 0.000 0.810 38 A HN 0.594 nan 8.150 nan 0.000 0.446 39 F N 0.288 120.190 119.950 -0.079 0.000 2.259 39 F HA -0.034 4.490 4.527 -0.005 0.000 0.298 39 F C 1.862 177.463 175.800 -0.332 0.000 1.088 39 F CA 0.785 58.618 58.000 -0.278 0.000 1.358 39 F CB 0.050 38.513 39.000 -0.895 0.000 1.040 39 F HN 0.110 nan 8.300 nan 0.000 0.505 40 I N 0.338 120.626 120.570 -0.470 0.000 2.233 40 I HA -0.162 4.004 4.170 -0.006 0.000 0.243 40 I C 2.708 178.656 176.117 -0.282 0.000 1.093 40 I CA 1.389 62.419 61.300 -0.449 0.000 1.380 40 I CB -1.951 35.780 38.000 -0.449 0.000 1.067 40 I HN 0.171 nan 8.210 nan 0.000 0.413 41 A N -0.194 122.511 122.820 -0.191 0.000 1.933 41 A HA -0.204 4.112 4.320 -0.006 0.000 0.218 41 A C 2.627 180.151 177.584 -0.100 0.000 1.175 41 A CA 2.186 54.159 52.037 -0.107 0.000 0.628 41 A CB -0.726 18.238 19.000 -0.061 0.000 0.814 41 A HN 0.403 nan 8.150 nan 0.000 0.444 42 S N -0.895 114.734 115.700 -0.119 0.000 2.357 42 S HA -0.084 4.382 4.470 -0.006 0.000 0.221 42 S C 1.874 176.392 174.600 -0.137 0.000 1.031 42 S CA 1.430 59.579 58.200 -0.086 0.000 0.982 42 S CB -0.340 62.852 63.200 -0.014 0.000 0.853 42 S HN 0.281 nan 8.310 nan 0.000 0.458 43 V N 1.955 121.674 119.914 -0.325 0.000 2.548 43 V HA -0.014 4.102 4.120 -0.006 0.000 0.249 43 V C 2.581 178.613 176.094 -0.104 0.000 1.055 43 V CA 1.427 63.553 62.300 -0.290 0.000 1.065 43 V CB -0.638 30.807 31.823 -0.630 0.000 0.681 43 V HN 0.369 nan 8.190 nan 0.000 0.462 44 R N 0.024 120.452 120.500 -0.119 0.000 2.081 44 R HA -0.184 4.152 4.340 -0.006 0.000 0.235 44 R C 2.431 178.738 176.300 0.011 0.000 1.131 44 R CA 1.694 57.772 56.100 -0.036 0.000 0.960 44 R CB -0.270 30.002 30.300 -0.046 0.000 0.856 44 R HN 0.421 nan 8.270 nan 0.000 0.436 45 K N 0.683 121.079 120.400 -0.008 0.000 2.015 45 K HA -0.217 4.099 4.320 -0.006 0.000 0.216 45 K C 1.559 178.175 176.600 0.026 0.000 1.052 45 K CA 2.285 58.573 56.287 0.003 0.000 0.937 45 K CB -0.099 32.397 32.500 -0.007 0.000 0.719 45 K HN 0.075 nan 8.250 nan 0.000 0.446 46 D N -0.027 120.418 120.400 0.075 0.000 2.126 46 D HA -0.189 4.448 4.640 -0.006 0.000 0.190 46 D C 1.915 178.296 176.300 0.135 0.000 1.001 46 D CA 1.486 55.563 54.000 0.128 0.000 0.841 46 D CB -0.512 40.549 40.800 0.436 0.000 0.949 46 D HN 0.063 nan 8.370 nan 0.000 0.446 47 V N 1.049 121.108 119.914 0.241 0.000 2.407 47 V HA -0.210 3.906 4.120 -0.006 0.000 0.248 47 V C 2.480 178.672 176.094 0.163 0.000 1.055 47 V CA 1.135 63.592 62.300 0.262 0.000 1.049 47 V CB -0.404 31.545 31.823 0.210 0.000 0.662 47 V HN 0.221 nan 8.190 nan 0.000 0.455 48 I N -0.443 120.177 120.570 0.084 0.000 2.493 48 I HA -0.214 3.952 4.170 -0.006 0.000 0.254 48 I C 2.394 178.499 176.117 -0.020 0.000 1.160 48 I CA 1.304 62.630 61.300 0.044 0.000 1.445 48 I CB -0.405 37.611 38.000 0.027 0.000 1.086 48 I HN 0.274 nan 8.210 nan 0.000 0.433 49 K N -0.017 120.318 120.400 -0.108 0.000 2.281 49 K HA -0.143 4.173 4.320 -0.006 0.000 0.203 49 K C 1.348 177.714 176.600 -0.390 0.000 1.046 49 K CA 0.958 57.078 56.287 -0.277 0.000 0.938 49 K CB -0.113 32.128 32.500 -0.431 0.000 0.737 49 K HN 0.487 nan 8.250 nan 0.000 0.458 50 H N -1.511 117.512 119.070 -0.077 0.000 2.549 50 H HA 0.162 4.715 4.556 -0.004 0.000 0.279 50 H C 0.194 175.527 175.328 0.009 0.000 1.018 50 H CA -0.302 55.717 56.048 -0.050 0.000 1.175 50 H CB 0.123 29.842 29.762 -0.072 0.000 1.485 50 H HN 0.085 nan 8.280 nan 0.000 0.543 51 C N 1.525 120.880 119.300 0.091 0.000 2.349 51 C HA 0.486 4.942 4.460 -0.006 0.000 0.361 51 C C 1.053 176.092 174.990 0.081 0.000 1.189 51 C CA -0.466 58.616 59.018 0.106 0.000 2.155 51 C CB 1.686 29.491 27.740 0.108 0.000 2.336 51 C HN 0.515 nan 8.230 nan 0.000 0.540 52 T N -1.301 113.328 114.554 0.124 0.000 2.942 52 T HA 0.552 4.898 4.350 -0.006 0.000 0.289 52 T C -1.231 173.553 174.700 0.141 0.000 1.044 52 T CA -0.432 61.727 62.100 0.098 0.000 1.023 52 T CB 1.634 70.561 68.868 0.098 0.000 1.123 52 T HN 0.656 nan 8.240 nan 0.000 0.512 53 D N -0.216 120.208 120.400 0.040 0.000 2.308 53 D HA 0.269 4.905 4.640 -0.006 0.000 0.242 53 D C -0.871 175.409 176.300 -0.033 0.000 1.059 53 D CA -0.464 53.572 54.000 0.059 0.000 0.830 53 D CB 0.716 41.526 40.800 0.015 0.000 1.161 53 D HN 0.624 nan 8.370 nan 0.000 0.494 54 H N 2.573 121.604 119.070 -0.065 0.000 2.489 54 H HA 0.205 4.758 4.556 -0.004 0.000 0.343 54 H C 0.125 175.385 175.328 -0.114 0.000 1.086 54 H CA -0.904 55.080 56.048 -0.106 0.000 1.198 54 H CB 1.873 31.509 29.762 -0.209 0.000 1.490 54 H HN 0.238 nan 8.280 nan 0.000 0.504 55 K N 1.073 121.472 120.400 -0.001 0.000 2.484 55 K HA -0.032 4.284 4.320 -0.006 0.000 0.280 55 K C 0.898 177.455 176.600 -0.071 0.000 1.013 55 K CA 1.253 57.521 56.287 -0.032 0.000 1.029 55 K CB 0.323 32.801 32.500 -0.037 0.000 0.902 55 K HN 1.092 nan 8.250 nan 0.000 0.481 56 G N 3.445 112.179 108.800 -0.110 0.000 2.195 56 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.246 56 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.246 56 G C 0.139 174.872 174.900 -0.278 0.000 0.984 56 G CA 0.043 45.031 45.100 -0.187 0.000 0.633 56 G HN 0.587 nan 8.290 nan 0.000 0.525 57 I N 1.160 121.594 120.570 -0.226 0.000 2.411 57 I HA 0.404 4.571 4.170 -0.006 0.000 0.284 57 I C 1.187 177.266 176.117 -0.062 0.000 1.012 57 I CA -1.165 59.996 61.300 -0.233 0.000 1.119 57 I CB 0.930 38.738 38.000 -0.320 0.000 1.261 57 I HN -0.124 nan 8.210 nan 0.000 0.448 58 F N 2.979 122.905 119.950 -0.039 0.000 2.095 58 F HA -0.158 4.364 4.527 -0.008 0.000 0.298 58 F C 1.434 177.227 175.800 -0.011 0.000 1.104 58 F CA 0.971 58.958 58.000 -0.022 0.000 1.232 58 F CB -0.578 38.412 39.000 -0.017 0.000 0.987 58 F HN 0.461 nan 8.300 nan 0.000 0.475 59 Q N 0.485 120.408 119.800 0.205 0.000 2.299 59 Q HA 0.244 4.580 4.340 -0.006 0.000 0.246 59 Q C -2.248 173.804 176.000 0.086 0.000 0.935 59 Q CA -1.762 54.115 55.803 0.124 0.000 0.887 59 Q CB -0.055 28.749 28.738 0.110 0.000 1.223 59 Q HN -0.032 nan 8.270 nan 0.000 0.439 60 P HA 0.014 nan 4.420 nan 0.000 0.270 60 P C -1.063 176.299 177.300 0.104 0.000 1.223 60 P CA -0.175 62.983 63.100 0.097 0.000 0.785 60 P CB 0.604 32.358 31.700 0.090 0.000 0.923 61 V N 3.745 123.736 119.914 0.129 0.000 2.357 61 V HA 0.208 4.324 4.120 -0.006 0.000 0.284 61 V C 0.574 176.769 176.094 0.168 0.000 1.018 61 V CA -0.585 61.790 62.300 0.126 0.000 0.841 61 V CB 0.748 32.603 31.823 0.054 0.000 0.991 61 V HN 0.414 nan 8.190 nan 0.000 0.437 62 L N 6.412 127.740 121.223 0.176 0.000 2.492 62 L HA 0.180 4.517 4.340 -0.006 0.000 0.280 62 L C -1.968 174.992 176.870 0.149 0.000 1.240 62 L CA -1.233 53.714 54.840 0.178 0.000 0.831 62 L CB 0.183 42.380 42.059 0.231 0.000 1.100 62 L HN 0.399 nan 8.230 nan 0.000 0.505 63 P HA -0.001 nan 4.420 nan 0.000 0.267 63 P C -2.423 174.922 177.300 0.075 0.000 1.201 63 P CA -0.659 62.500 63.100 0.098 0.000 0.775 63 P CB -0.184 31.558 31.700 0.071 0.000 0.854 64 P HA 0.056 nan 4.420 nan 0.000 0.271 64 P C -0.233 177.073 177.300 0.010 0.000 1.216 64 P CA 0.148 63.264 63.100 0.027 0.000 0.776 64 P CB 0.524 32.239 31.700 0.026 0.000 0.881 65 E N 2.363 122.561 120.200 -0.004 0.000 2.383 65 E HA 0.104 4.451 4.350 -0.006 0.000 0.264 65 E C -0.263 176.329 176.600 -0.012 0.000 1.050 65 E CA -0.079 56.317 56.400 -0.006 0.000 0.896 65 E CB 0.446 30.142 29.700 -0.006 0.000 0.982 65 E HN 0.273 nan 8.360 nan 0.000 0.424 66 K N 2.859 123.250 120.400 -0.015 0.000 2.444 66 K HA 0.199 4.516 4.320 -0.006 0.000 0.252 66 K C 0.257 176.856 176.600 -0.003 0.000 0.993 66 K CA -0.838 55.443 56.287 -0.010 0.000 0.847 66 K CB 1.561 34.054 32.500 -0.013 0.000 1.340 66 K HN 0.288 nan 8.250 nan 0.000 0.446 67 K N 0.102 120.508 120.400 0.009 0.000 2.057 67 K HA 0.010 4.326 4.320 -0.006 0.000 0.206 67 K C 0.285 176.907 176.600 0.036 0.000 1.050 67 K CA 0.908 57.208 56.287 0.023 0.000 0.935 67 K CB 0.322 32.837 32.500 0.025 0.000 0.715 67 K HN 0.157 nan 8.250 nan 0.000 0.439 68 V N 3.707 123.641 119.914 0.033 0.000 2.304 68 V HA 0.208 4.325 4.120 -0.006 0.000 0.278 68 V C -2.325 173.776 176.094 0.011 0.000 1.018 68 V CA -2.066 60.267 62.300 0.054 0.000 0.814 68 V CB 1.233 33.101 31.823 0.076 0.000 1.021 68 V HN 0.242 nan 8.190 nan 0.000 0.440 69 P HA 0.004 nan 4.420 nan 0.000 0.266 69 P C 0.302 177.498 177.300 -0.173 0.000 1.193 69 P CA 0.345 63.316 63.100 -0.215 0.000 0.770 69 P CB 1.664 33.042 31.700 -0.537 0.000 0.836 70 E N 1.624 121.732 120.200 -0.153 0.000 2.079 70 E HA 0.026 4.372 4.350 -0.006 0.000 0.191 70 E C 0.053 176.615 176.600 -0.063 0.000 0.961 70 E CA 0.588 56.955 56.400 -0.055 0.000 0.823 70 E CB -0.058 29.631 29.700 -0.018 0.000 0.789 70 E HN 0.276 nan 8.360 nan 0.000 0.459 71 L N 0.513 121.647 121.223 -0.149 0.000 2.322 71 L HA 0.408 4.744 4.340 -0.006 0.000 0.279 71 L C -1.079 175.686 176.870 -0.175 0.000 1.036 71 L CA -0.159 54.639 54.840 -0.070 0.000 0.807 71 L CB 1.046 43.054 42.059 -0.086 0.000 1.226 71 L HN 0.124 nan 8.230 nan 0.000 0.433 72 W N 3.140 124.530 121.300 0.150 0.000 2.736 72 W HA 0.641 5.298 4.660 -0.006 0.000 0.335 72 W C -0.889 175.720 176.519 0.150 0.000 1.059 72 W CA -0.615 56.845 57.345 0.191 0.000 1.226 72 W CB 1.720 31.369 29.460 0.316 0.000 1.416 72 W HN 0.178 nan 8.180 nan 0.000 0.505 73 L N 4.195 125.604 121.223 0.311 0.000 2.280 73 L HA 0.473 4.810 4.340 -0.006 0.000 0.287 73 L C -1.588 175.379 176.870 0.161 0.000 1.023 73 L CA -1.133 53.670 54.840 -0.063 0.000 0.819 73 L CB -0.154 41.855 42.059 -0.084 0.000 1.212 73 L HN 0.300 nan 8.230 nan 0.000 0.420 74 Y N 2.938 123.144 120.300 -0.158 0.000 2.369 74 Y HA 0.491 5.037 4.550 -0.006 0.000 0.337 74 Y C 0.403 176.306 175.900 0.006 0.000 0.961 74 Y CA -0.885 57.219 58.100 0.006 0.000 1.186 74 Y CB 1.443 39.930 38.460 0.045 0.000 1.139 74 Y HN 0.641 nan 8.280 nan 0.000 0.494 75 T N 0.716 115.355 114.554 0.141 0.000 2.772 75 T HA 0.372 4.718 4.350 -0.006 0.000 0.288 75 T C -0.424 174.367 174.700 0.153 0.000 0.994 75 T CA -0.966 61.248 62.100 0.190 0.000 0.951 75 T CB 1.109 70.121 68.868 0.240 0.000 0.933 75 T HN 0.585 nan 8.240 nan 0.000 0.447 76 E N 3.436 123.729 120.200 0.156 0.000 2.200 76 E HA 0.327 4.674 4.350 -0.006 0.000 0.283 76 E C -0.728 175.899 176.600 0.046 0.000 1.015 76 E CA -0.606 55.847 56.400 0.089 0.000 0.819 76 E CB 0.699 30.452 29.700 0.089 0.000 1.081 76 E HN 0.674 nan 8.360 nan 0.000 0.397 77 L N 5.407 126.631 121.223 0.003 0.000 2.283 77 L HA 0.387 4.723 4.340 -0.006 0.000 0.281 77 L C 0.058 176.887 176.870 -0.069 0.000 1.033 77 L CA -0.466 54.353 54.840 -0.035 0.000 0.848 77 L CB 0.751 42.800 42.059 -0.018 0.000 1.226 77 L HN 0.210 nan 8.230 nan 0.000 0.429 78 K N 2.228 122.566 120.400 -0.104 0.000 2.185 78 K HA 0.493 4.809 4.320 -0.006 0.000 0.269 78 K C 0.292 176.809 176.600 -0.138 0.000 0.987 78 K CA -0.460 55.767 56.287 -0.101 0.000 0.865 78 K CB 2.218 34.673 32.500 -0.074 0.000 1.090 78 K HN 0.566 nan 8.250 nan 0.000 0.450 79 T N -0.553 113.937 114.554 -0.106 0.000 2.946 79 T HA 0.250 4.597 4.350 -0.006 0.000 0.295 79 T C 1.201 175.849 174.700 -0.087 0.000 1.143 79 T CA -0.628 61.408 62.100 -0.108 0.000 0.944 79 T CB 0.542 69.356 68.868 -0.089 0.000 1.800 79 T HN 0.488 nan 8.240 nan 0.000 0.590 80 R N -0.288 120.169 120.500 -0.072 0.000 2.246 80 R HA 0.152 4.489 4.340 -0.006 0.000 0.199 80 R C 1.696 177.969 176.300 -0.045 0.000 0.984 80 R CA 0.668 56.736 56.100 -0.054 0.000 1.015 80 R CB -0.127 30.144 30.300 -0.048 0.000 0.930 80 R HN 0.589 nan 8.270 nan 0.000 0.475 81 T N -1.044 113.481 114.554 -0.048 0.000 2.978 81 T HA 0.161 4.508 4.350 -0.006 0.000 0.248 81 T C 0.362 175.039 174.700 -0.039 0.000 1.018 81 T CA 0.196 62.271 62.100 -0.041 0.000 1.026 81 T CB 0.733 69.576 68.868 -0.042 0.000 1.032 81 T HN 0.009 nan 8.240 nan 0.000 0.485 82 S N -0.132 115.540 115.700 -0.046 0.000 2.694 82 S HA 0.654 5.120 4.470 -0.006 0.000 0.273 82 S C -1.866 172.703 174.600 -0.052 0.000 1.180 82 S CA -0.097 58.077 58.200 -0.044 0.000 0.864 82 S CB 1.242 64.415 63.200 -0.044 0.000 1.198 82 S HN 0.490 nan 8.310 nan 0.000 0.499 83 S N 0.154 115.824 115.700 -0.049 0.000 2.615 83 S HA 0.766 5.232 4.470 -0.006 0.000 0.268 83 S C -1.613 172.956 174.600 -0.051 0.000 1.146 83 S CA -0.531 57.637 58.200 -0.053 0.000 0.818 83 S CB 0.671 63.845 63.200 -0.042 0.000 1.111 83 S HN 1.598 nan 8.310 nan 0.000 0.465 84 I N -1.863 118.675 120.570 -0.053 0.000 2.913 84 I HA 0.790 4.956 4.170 -0.006 0.000 0.302 84 I C -1.309 174.785 176.117 -0.039 0.000 1.246 84 I CA -0.753 60.520 61.300 -0.047 0.000 1.010 84 I CB 2.232 40.188 38.000 -0.074 0.000 1.259 84 I HN 0.577 nan 8.210 nan 0.000 0.434 85 T N 5.573 120.088 114.554 -0.065 0.000 2.779 85 T HA 0.562 4.908 4.350 -0.006 0.000 0.280 85 T C -0.265 174.423 174.700 -0.020 0.000 0.987 85 T CA -0.458 61.617 62.100 -0.040 0.000 0.966 85 T CB 1.175 70.017 68.868 -0.044 0.000 0.933 85 T HN 0.371 nan 8.240 nan 0.000 0.442 86 L N 2.785 124.018 121.223 0.017 0.000 2.276 86 L HA 0.620 4.957 4.340 -0.006 0.000 0.286 86 L C 0.496 177.320 176.870 -0.076 0.000 1.061 86 L CA -0.998 53.862 54.840 0.034 0.000 0.807 86 L CB 0.960 43.044 42.059 0.042 0.000 1.177 86 L HN 0.667 nan 8.230 nan 0.000 0.429 87 A N 6.418 129.202 122.820 -0.060 0.000 2.294 87 A HA 0.660 4.977 4.320 -0.006 0.000 0.316 87 A C -0.338 177.331 177.584 0.140 0.000 1.359 87 A CA -0.334 51.549 52.037 -0.257 0.000 0.956 87 A CB -0.073 18.652 19.000 -0.458 0.000 1.155 87 A HN 0.680 nan 8.150 nan 0.000 0.544 88 I N 2.849 123.545 120.570 0.211 0.000 2.378 88 I HA 0.312 4.478 4.170 -0.006 0.000 0.291 88 I C 0.343 176.580 176.117 0.201 0.000 0.992 88 I CA -0.644 60.783 61.300 0.212 0.000 1.154 88 I CB 1.702 39.762 38.000 0.099 0.000 1.315 88 I HN 0.666 nan 8.210 nan 0.000 0.448 89 R N 5.128 125.650 120.500 0.037 0.000 2.590 89 R HA 0.177 4.513 4.340 -0.006 0.000 0.274 89 R C 0.799 177.048 176.300 -0.085 0.000 1.061 89 R CA -0.283 55.655 56.100 -0.270 0.000 1.081 89 R CB 0.655 30.824 30.300 -0.217 0.000 0.984 89 R HN 0.623 nan 8.270 nan 0.000 0.448 90 M N 2.048 121.575 119.600 -0.121 0.000 2.388 90 M HA -0.084 4.393 4.480 -0.006 0.000 0.265 90 M C 0.851 177.182 176.300 0.052 0.000 1.088 90 M CA 1.362 56.672 55.300 0.017 0.000 1.134 90 M CB -0.469 32.149 32.600 0.030 0.000 1.384 90 M HN 0.611 nan 8.290 nan 0.000 0.447 91 D N 0.339 120.744 120.400 0.010 0.000 2.178 91 D HA -0.154 4.482 4.640 -0.006 0.000 0.202 91 D C 1.122 177.530 176.300 0.180 0.000 0.974 91 D CA 1.320 55.362 54.000 0.071 0.000 0.841 91 D CB -0.677 40.133 40.800 0.017 0.000 0.953 91 D HN 0.435 nan 8.370 nan 0.000 0.478 92 N N -0.026 118.787 118.700 0.187 0.000 2.143 92 N HA 0.050 4.787 4.740 -0.006 0.000 0.222 92 N C 0.362 175.951 175.510 0.132 0.000 1.264 92 N CA -0.323 52.929 53.050 0.337 0.000 0.897 92 N CB -0.329 38.355 38.487 0.329 0.000 1.092 92 N HN 0.148 nan 8.380 nan 0.000 0.516 93 L N 0.034 121.314 121.223 0.095 0.000 3.737 93 L HA -0.290 4.046 4.340 -0.006 0.000 0.418 93 L C -1.060 175.872 176.870 0.102 0.000 1.216 93 L CA 0.550 55.414 54.840 0.041 0.000 0.915 93 L CB -1.749 40.274 42.059 -0.061 0.000 1.834 93 L HN 0.297 nan 8.230 nan 0.000 0.943 94 Y N -0.164 120.143 120.300 0.012 0.000 2.487 94 Y HA 0.599 5.145 4.550 -0.006 0.000 0.337 94 Y C 0.094 176.081 175.900 0.145 0.000 1.076 94 Y CA -1.274 56.863 58.100 0.061 0.000 1.115 94 Y CB 1.636 40.139 38.460 0.072 0.000 1.235 94 Y HN 0.025 nan 8.280 nan 0.000 0.468 95 L N 4.535 125.616 121.223 -0.238 0.000 2.462 95 L HA 0.180 4.517 4.340 -0.006 0.000 0.272 95 L C -0.136 176.911 176.870 0.295 0.000 1.166 95 L CA 0.591 55.444 54.840 0.021 0.000 0.880 95 L CB 0.648 42.693 42.059 -0.025 0.000 1.142 95 L HN 0.705 nan 8.230 nan 0.000 0.473 96 V N 4.023 124.096 119.914 0.265 0.000 3.212 96 V HA 0.574 4.691 4.120 -0.006 0.000 0.244 96 V C 0.917 177.036 176.094 0.041 0.000 1.151 96 V CA 0.679 63.165 62.300 0.311 0.000 1.119 96 V CB -0.083 31.995 31.823 0.425 0.000 0.838 96 V HN 0.983 nan 8.190 nan 0.000 0.470 97 G N 0.196 108.981 108.800 -0.026 0.000 2.342 97 G HA2 0.515 4.471 3.960 -0.006 0.000 0.297 97 G HA3 0.515 4.471 3.960 -0.006 0.000 0.297 97 G C -1.922 173.076 174.900 0.164 0.000 1.313 97 G CA -0.250 44.803 45.100 -0.079 0.000 0.830 97 G HN 0.250 nan 8.290 nan 0.000 0.506 98 F N -1.218 118.774 119.950 0.069 0.000 2.613 98 F HA 0.896 5.419 4.527 -0.006 0.000 0.310 98 F C -0.619 175.034 175.800 -0.246 0.000 1.085 98 F CA -1.496 56.477 58.000 -0.044 0.000 0.945 98 F CB 2.035 40.981 39.000 -0.090 0.000 1.298 98 F HN 0.606 nan 8.300 nan 0.000 0.455 99 R N 1.909 122.080 120.500 -0.547 0.000 2.387 99 R HA 0.532 4.869 4.340 -0.006 0.000 0.314 99 R C -0.575 175.541 176.300 -0.306 0.000 0.958 99 R CA -0.328 55.181 56.100 -0.985 0.000 0.846 99 R CB 1.571 30.687 30.300 -1.974 0.000 1.147 99 R HN 1.049 nan 8.270 nan 0.000 0.447 100 T N 1.460 115.917 114.554 -0.161 0.000 2.849 100 T HA 0.262 4.608 4.350 -0.006 0.000 0.284 100 T C -1.838 172.812 174.700 -0.084 0.000 1.004 100 T CA -1.587 60.516 62.100 0.005 0.000 1.021 100 T CB 1.277 70.217 68.868 0.120 0.000 1.013 100 T HN 0.385 nan 8.240 nan 0.000 0.527 101 P HA 0.049 nan 4.420 nan 0.000 0.219 101 P C 1.522 178.791 177.300 -0.052 0.000 1.146 101 P CA 0.946 64.016 63.100 -0.049 0.000 0.808 101 P CB -0.332 31.352 31.700 -0.027 0.000 0.779 102 G N -1.380 107.397 108.800 -0.039 0.000 2.956 102 G HA2 0.192 4.148 3.960 -0.006 0.000 0.207 102 G HA3 0.192 4.148 3.960 -0.006 0.000 0.207 102 G C 1.087 175.942 174.900 -0.074 0.000 1.162 102 G CA 0.371 45.448 45.100 -0.038 0.000 0.796 102 G HN 0.402 nan 8.290 nan 0.000 0.527 103 G N -1.257 107.467 108.800 -0.127 0.000 2.147 103 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.244 103 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.244 103 G C 0.135 174.893 174.900 -0.237 0.000 1.005 103 G CA 0.155 45.148 45.100 -0.179 0.000 0.713 103 G HN 0.699 nan 8.290 nan 0.000 0.515 104 V N 0.133 119.894 119.914 -0.255 0.000 2.407 104 V HA 0.570 4.687 4.120 -0.006 0.000 0.278 104 V C 0.285 176.087 176.094 -0.487 0.000 1.037 104 V CA -0.625 61.484 62.300 -0.318 0.000 0.900 104 V CB 0.881 32.557 31.823 -0.246 0.000 0.983 104 V HN 0.297 nan 8.190 nan 0.000 0.459 105 W N 4.039 125.045 121.300 -0.489 0.000 2.338 105 W HA 0.500 5.156 4.660 -0.006 0.000 0.307 105 W C -0.568 175.491 176.519 -0.766 0.000 1.167 105 W CA -0.258 56.780 57.345 -0.512 0.000 1.208 105 W CB 1.035 30.243 29.460 -0.420 0.000 1.228 105 W HN 0.540 nan 8.180 nan 0.000 0.499 106 W N 3.388 124.431 121.300 -0.428 0.000 2.475 106 W HA 0.406 5.062 4.660 -0.006 0.000 0.317 106 W C -0.105 176.166 176.519 -0.413 0.000 1.046 106 W CA -0.808 56.220 57.345 -0.530 0.000 1.215 106 W CB 1.212 30.079 29.460 -0.988 0.000 1.335 106 W HN 0.177 nan 8.180 nan 0.000 0.471 107 E N 2.693 122.876 120.200 -0.028 0.000 2.238 107 E HA 0.396 4.743 4.350 -0.006 0.000 0.267 107 E C -1.077 175.665 176.600 0.237 0.000 0.887 107 E CA -0.938 55.473 56.400 0.018 0.000 0.769 107 E CB 1.349 31.043 29.700 -0.010 0.000 1.187 107 E HN 0.305 nan 8.360 nan 0.000 0.416 108 F N 2.400 122.489 119.950 0.231 0.000 2.543 108 F HA 0.376 4.899 4.527 -0.006 0.000 0.375 108 F C 1.232 177.180 175.800 0.247 0.000 1.075 108 F CA 1.161 59.247 58.000 0.144 0.000 1.225 108 F CB 0.886 39.981 39.000 0.158 0.000 1.099 108 F HN 0.669 nan 8.300 nan 0.000 0.561 109 G N 3.228 112.168 108.800 0.233 0.000 2.357 109 G HA2 0.251 4.208 3.960 -0.006 0.000 0.289 109 G HA3 0.251 4.208 3.960 -0.006 0.000 0.289 109 G C -2.007 172.613 174.900 -0.467 0.000 1.302 109 G CA -1.116 43.837 45.100 -0.246 0.000 0.936 109 G HN 0.702 nan 8.290 nan 0.000 0.513 110 K N -0.524 119.282 120.400 -0.989 0.000 2.509 110 K HA 0.639 4.956 4.320 -0.006 0.000 0.266 110 K C -1.428 174.467 176.600 -1.174 0.000 0.987 110 K CA -1.002 54.835 56.287 -0.749 0.000 0.868 110 K CB 2.017 34.319 32.500 -0.330 0.000 1.421 110 K HN 0.334 nan 8.250 nan 0.000 0.444 111 D N 0.340 120.389 120.400 -0.584 0.000 2.525 111 D HA 0.149 4.786 4.640 -0.006 0.000 0.235 111 D C 1.189 177.330 176.300 -0.265 0.000 1.137 111 D CA 2.337 56.172 54.000 -0.276 0.000 0.868 111 D CB 0.683 41.485 40.800 0.003 0.000 1.180 111 D HN 0.887 nan 8.370 nan 0.000 0.465 112 G N 2.089 110.809 108.800 -0.132 0.000 2.259 112 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.217 112 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.217 112 G C 0.179 175.002 174.900 -0.129 0.000 1.001 112 G CA -0.116 44.927 45.100 -0.095 0.000 0.627 112 G HN 0.524 nan 8.290 nan 0.000 0.501 113 D N 0.740 120.938 120.400 -0.337 0.000 2.383 113 D HA 0.574 5.210 4.640 -0.006 0.000 0.248 113 D C 0.281 176.640 176.300 0.099 0.000 1.170 113 D CA 0.473 54.292 54.000 -0.303 0.000 0.977 113 D CB 0.806 41.106 40.800 -0.832 0.000 1.120 113 D HN 0.018 nan 8.370 nan 0.000 0.481 114 T N 0.546 115.205 114.554 0.175 0.000 2.753 114 T HA 0.189 4.536 4.350 -0.006 0.000 0.297 114 T C -0.366 174.552 174.700 0.362 0.000 0.981 114 T CA -0.382 61.876 62.100 0.264 0.000 0.956 114 T CB -0.130 68.828 68.868 0.151 0.000 0.936 114 T HN 0.214 nan 8.240 nan 0.000 0.463 115 H N 2.431 121.687 119.070 0.309 0.000 3.034 115 H HA 0.060 4.613 4.556 -0.006 0.000 0.324 115 H C 1.129 176.466 175.328 0.015 0.000 1.015 115 H CA 0.059 56.091 56.048 -0.026 0.000 1.429 115 H CB 0.584 30.138 29.762 -0.347 0.000 1.429 115 H HN 0.519 nan 8.280 nan 0.000 0.585 116 L N 3.341 124.666 121.223 0.170 0.000 2.463 116 L HA 0.141 4.477 4.340 -0.006 0.000 0.219 116 L C 0.166 177.046 176.870 0.017 0.000 1.088 116 L CA 0.251 55.194 54.840 0.173 0.000 0.849 116 L CB 0.192 42.436 42.059 0.308 0.000 1.012 116 L HN 0.427 nan 8.230 nan 0.000 0.468 117 L N -0.818 120.309 121.223 -0.161 0.000 2.399 117 L HA 0.490 4.826 4.340 -0.006 0.000 0.265 117 L C 0.696 177.289 176.870 -0.462 0.000 1.089 117 L CA -0.488 54.068 54.840 -0.472 0.000 0.802 117 L CB 1.209 42.895 42.059 -0.622 0.000 1.180 117 L HN -0.090 nan 8.230 nan 0.000 0.454 118 G N -1.166 107.299 108.800 -0.559 0.000 2.828 118 G HA2 0.391 4.347 3.960 -0.006 0.000 0.244 118 G HA3 0.391 4.347 3.960 -0.006 0.000 0.244 118 G C -0.799 173.832 174.900 -0.449 0.000 1.365 118 G CA -0.380 44.468 45.100 -0.421 0.000 1.041 118 G HN 0.689 nan 8.290 nan 0.000 0.560 119 D N -0.713 119.512 120.400 -0.292 0.000 2.718 119 D HA -0.166 4.470 4.640 -0.006 0.000 0.242 119 D C 0.095 176.276 176.300 -0.199 0.000 1.123 119 D CA 1.100 54.989 54.000 -0.186 0.000 0.690 119 D CB -1.669 39.086 40.800 -0.076 0.000 1.059 119 D HN 0.683 nan 8.370 nan 0.000 0.429 120 N N -1.387 117.152 118.700 -0.268 0.000 2.650 120 N HA -0.171 4.565 4.740 -0.006 0.000 0.272 120 N C -2.406 172.851 175.510 -0.421 0.000 1.058 120 N CA 0.662 53.520 53.050 -0.321 0.000 0.765 120 N CB -0.082 38.270 38.487 -0.224 0.000 0.902 120 N HN 0.344 nan 8.380 nan 0.000 0.551 121 P HA 0.200 nan 4.420 nan 0.000 0.277 121 P C -0.445 176.381 177.300 -0.791 0.000 1.240 121 P CA -0.100 62.603 63.100 -0.663 0.000 0.798 121 P CB 1.076 32.349 31.700 -0.711 0.000 0.979 122 R N 1.010 121.094 120.500 -0.693 0.000 2.604 122 R HA 0.370 4.707 4.340 -0.006 0.000 0.287 122 R C -0.552 175.621 176.300 -0.211 0.000 0.970 122 R CA -0.462 55.294 56.100 -0.573 0.000 0.946 122 R CB 1.132 30.814 30.300 -1.030 0.000 1.127 122 R HN 0.533 nan 8.270 nan 0.000 0.473 123 W N 2.861 124.220 121.300 0.099 0.000 2.322 123 W HA 0.167 4.823 4.660 -0.006 0.000 0.307 123 W C 1.012 177.645 176.519 0.189 0.000 1.220 123 W CA -0.640 56.774 57.345 0.116 0.000 1.210 123 W CB 0.671 30.157 29.460 0.044 0.000 1.223 123 W HN 0.493 nan 8.180 nan 0.000 0.511 124 L N 3.172 124.633 121.223 0.396 0.000 2.201 124 L HA -0.020 4.316 4.340 -0.006 0.000 0.212 124 L C 2.034 178.936 176.870 0.053 0.000 1.105 124 L CA 1.504 56.421 54.840 0.129 0.000 0.775 124 L CB -0.522 41.295 42.059 -0.402 0.000 0.913 124 L HN 0.970 nan 8.230 nan 0.000 0.440 125 G N -0.524 108.311 108.800 0.058 0.000 2.179 125 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.220 125 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.220 125 G C 0.095 175.110 174.900 0.191 0.000 0.990 125 G CA 0.035 45.218 45.100 0.137 0.000 0.646 125 G HN 0.318 nan 8.290 nan 0.000 0.517 126 F N -1.320 118.727 119.950 0.162 0.000 2.662 126 F HA 0.829 5.352 4.527 -0.006 0.000 0.312 126 F C 0.580 176.443 175.800 0.105 0.000 1.113 126 F CA -1.178 56.883 58.000 0.101 0.000 0.951 126 F CB 0.416 39.475 39.000 0.098 0.000 1.344 126 F HN 0.398 nan 8.300 nan 0.000 0.462 127 G N -0.445 108.484 108.800 0.216 0.000 2.611 127 G HA2 0.420 4.376 3.960 -0.006 0.000 0.273 127 G HA3 0.420 4.376 3.960 -0.006 0.000 0.273 127 G C 0.468 175.236 174.900 -0.220 0.000 1.305 127 G CA -0.480 44.631 45.100 0.018 0.000 1.010 127 G HN 1.287 nan 8.290 nan 0.000 0.509 128 G N -1.368 107.083 108.800 -0.582 0.000 3.192 128 G HA2 0.237 4.194 3.960 -0.006 0.000 0.239 128 G HA3 0.237 4.194 3.960 -0.006 0.000 0.239 128 G C 0.732 175.406 174.900 -0.377 0.000 1.084 128 G CA -0.343 44.039 45.100 -1.196 0.000 0.784 128 G HN 0.559 nan 8.290 nan 0.000 0.540 129 R N 0.130 120.501 120.500 -0.214 0.000 2.340 129 R HA 0.343 4.679 4.340 -0.006 0.000 0.300 129 R C 0.790 177.049 176.300 -0.069 0.000 1.069 129 R CA -0.611 55.404 56.100 -0.142 0.000 0.984 129 R CB 0.065 30.323 30.300 -0.070 0.000 1.003 129 R HN 0.183 nan 8.270 nan 0.000 0.459 130 Y N 2.572 122.890 120.300 0.030 0.000 2.219 130 Y HA -0.346 4.200 4.550 -0.006 0.000 0.283 130 Y C 2.591 178.495 175.900 0.007 0.000 1.191 130 Y CA 2.567 60.686 58.100 0.032 0.000 1.199 130 Y CB -0.819 37.664 38.460 0.038 0.000 0.972 130 Y HN 0.837 nan 8.280 nan 0.000 0.527 131 Q N 0.712 120.597 119.800 0.141 0.000 2.077 131 Q HA -0.223 4.114 4.340 -0.006 0.000 0.206 131 Q C 1.736 177.763 176.000 0.046 0.000 0.989 131 Q CA 2.042 57.890 55.803 0.076 0.000 0.853 131 Q CB -1.000 27.768 28.738 0.049 0.000 0.907 131 Q HN 0.634 nan 8.270 nan 0.000 0.418 132 D N -0.055 120.364 120.400 0.032 0.000 2.224 132 D HA -0.015 4.621 4.640 -0.006 0.000 0.205 132 D C 1.982 178.268 176.300 -0.024 0.000 0.965 132 D CA 1.052 55.070 54.000 0.030 0.000 0.852 132 D CB 0.140 40.992 40.800 0.086 0.000 0.947 132 D HN 0.516 nan 8.370 nan 0.000 0.494 133 L N 0.452 121.669 121.223 -0.010 0.000 2.071 133 L HA 0.088 4.424 4.340 -0.006 0.000 0.201 133 L C 2.110 178.964 176.870 -0.027 0.000 1.076 133 L CA 0.844 55.661 54.840 -0.037 0.000 0.755 133 L CB -0.165 41.915 42.059 0.035 0.000 0.915 133 L HN -0.004 nan 8.230 nan 0.000 0.445 134 I N -3.426 117.168 120.570 0.040 0.000 3.707 134 I HA 0.468 4.634 4.170 -0.006 0.000 0.330 134 I C 1.073 177.202 176.117 0.020 0.000 1.572 134 I CA -0.081 61.236 61.300 0.028 0.000 1.104 134 I CB 0.017 38.053 38.000 0.060 0.000 1.240 134 I HN 0.253 nan 8.210 nan 0.000 0.475 135 G N 3.161 111.969 108.800 0.014 0.000 2.665 135 G HA2 -0.412 3.544 3.960 -0.006 0.000 0.326 135 G HA3 -0.412 3.544 3.960 -0.006 0.000 0.326 135 G C 0.733 175.645 174.900 0.019 0.000 1.231 135 G CA 1.064 46.171 45.100 0.011 0.000 0.992 135 G HN 0.493 nan 8.290 nan 0.000 0.549 136 N N 1.681 120.385 118.700 0.007 0.000 2.392 136 N HA 0.061 4.797 4.740 -0.006 0.000 0.177 136 N C 0.893 176.400 175.510 -0.005 0.000 1.066 136 N CA 0.829 53.881 53.050 0.003 0.000 0.895 136 N CB 0.035 38.521 38.487 -0.002 0.000 0.988 136 N HN 0.663 nan 8.380 nan 0.000 0.457 137 K N 0.722 121.117 120.400 -0.007 0.000 2.397 137 K HA 0.165 4.481 4.320 -0.006 0.000 0.265 137 K C 0.891 177.471 176.600 -0.034 0.000 0.982 137 K CA 0.078 56.354 56.287 -0.018 0.000 0.931 137 K CB 0.372 32.864 32.500 -0.015 0.000 0.943 137 K HN -0.029 nan 8.250 nan 0.000 0.501 138 G N 0.506 109.277 108.800 -0.049 0.000 2.528 138 G HA2 0.227 4.183 3.960 -0.006 0.000 0.289 138 G HA3 0.227 4.183 3.960 -0.006 0.000 0.289 138 G C 0.590 175.425 174.900 -0.107 0.000 1.192 138 G CA -0.712 44.338 45.100 -0.083 0.000 0.921 138 G HN 0.406 nan 8.290 nan 0.000 0.512 139 L N 0.457 121.575 121.223 -0.175 0.000 2.275 139 L HA -0.016 4.321 4.340 -0.006 0.000 0.215 139 L C 2.887 179.696 176.870 -0.103 0.000 1.119 139 L CA 1.347 56.072 54.840 -0.191 0.000 0.790 139 L CB -0.264 41.613 42.059 -0.303 0.000 0.919 139 L HN 0.777 nan 8.230 nan 0.000 0.443 140 E N -0.793 119.356 120.200 -0.085 0.000 2.472 140 E HA -0.178 4.168 4.350 -0.006 0.000 0.200 140 E C 1.448 178.025 176.600 -0.039 0.000 1.046 140 E CA 1.436 57.802 56.400 -0.056 0.000 0.871 140 E CB -0.604 29.067 29.700 -0.049 0.000 0.806 140 E HN 0.566 nan 8.360 nan 0.000 0.533 141 T N -1.597 112.934 114.554 -0.038 0.000 3.107 141 T HA 0.196 4.543 4.350 -0.006 0.000 0.249 141 T C 0.755 175.445 174.700 -0.017 0.000 1.096 141 T CA -0.251 61.833 62.100 -0.026 0.000 1.012 141 T CB 0.036 68.890 68.868 -0.024 0.000 0.977 141 T HN -0.040 nan 8.240 nan 0.000 0.527 142 V N 3.166 123.071 119.914 -0.015 0.000 2.353 142 V HA 0.277 4.393 4.120 -0.006 0.000 0.264 142 V C 0.373 176.460 176.094 -0.011 0.000 1.049 142 V CA -0.562 61.737 62.300 -0.002 0.000 0.896 142 V CB 0.299 32.136 31.823 0.023 0.000 1.025 142 V HN 0.384 nan 8.190 nan 0.000 0.475 143 T N 8.075 122.619 114.554 -0.017 0.000 2.794 143 T HA 0.567 4.914 4.350 -0.006 0.000 0.296 143 T C 0.059 174.734 174.700 -0.041 0.000 0.949 143 T CA 0.078 62.162 62.100 -0.027 0.000 1.101 143 T CB 0.452 69.304 68.868 -0.027 0.000 0.905 143 T HN 0.513 nan 8.240 nan 0.000 0.516 144 M N 1.688 121.256 119.600 -0.053 0.000 2.819 144 M HA 0.799 5.276 4.480 -0.006 0.000 0.300 144 M C 0.482 176.691 176.300 -0.151 0.000 1.237 144 M CA -0.758 54.494 55.300 -0.080 0.000 0.813 144 M CB 2.391 34.963 32.600 -0.047 0.000 1.755 144 M HN 0.848 nan 8.290 nan 0.000 0.484 145 G N -0.039 108.605 108.800 -0.260 0.000 2.361 145 G HA2 -0.000 3.956 3.960 -0.006 0.000 0.331 145 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.331 145 G C -0.540 173.793 174.900 -0.945 0.000 1.324 145 G CA -0.477 44.281 45.100 -0.570 0.000 0.984 145 G HN 0.784 nan 8.290 nan 0.000 0.586 146 R N -0.205 119.409 120.500 -1.477 0.000 2.066 146 R HA 0.067 4.403 4.340 -0.006 0.000 0.232 146 R C 2.967 179.014 176.300 -0.421 0.000 1.131 146 R CA 2.468 57.934 56.100 -1.057 0.000 0.955 146 R CB -0.524 29.347 30.300 -0.715 0.000 0.851 146 R HN 0.895 nan 8.270 nan 0.000 0.432 147 A N 1.167 123.782 122.820 -0.341 0.000 1.933 147 A HA -0.154 4.162 4.320 -0.006 0.000 0.218 147 A C 1.918 179.396 177.584 -0.177 0.000 1.175 147 A CA 1.388 53.299 52.037 -0.209 0.000 0.628 147 A CB -0.348 18.544 19.000 -0.180 0.000 0.814 147 A HN 0.356 nan 8.150 nan 0.000 0.444 148 E N -0.640 119.441 120.200 -0.199 0.000 2.031 148 E HA -0.211 4.135 4.350 -0.006 0.000 0.193 148 E C 2.054 178.584 176.600 -0.116 0.000 0.994 148 E CA 1.378 57.693 56.400 -0.142 0.000 0.800 148 E CB -0.489 29.130 29.700 -0.135 0.000 0.752 148 E HN 0.731 nan 8.360 nan 0.000 0.447 149 M N 0.729 120.257 119.600 -0.121 0.000 2.202 149 M HA -0.160 4.316 4.480 -0.006 0.000 0.262 149 M C 1.992 178.256 176.300 -0.060 0.000 1.063 149 M CA 1.398 56.671 55.300 -0.045 0.000 1.097 149 M CB -0.100 32.540 32.600 0.067 0.000 1.382 149 M HN 0.008 nan 8.290 nan 0.000 0.413 150 T N 0.435 114.934 114.554 -0.090 0.000 2.708 150 T HA -0.121 4.225 4.350 -0.006 0.000 0.266 150 T C 1.733 176.380 174.700 -0.089 0.000 1.037 150 T CA 1.354 63.400 62.100 -0.091 0.000 1.146 150 T CB -0.226 68.580 68.868 -0.103 0.000 0.865 150 T HN 0.486 nan 8.240 nan 0.000 0.435 151 R N 0.767 121.212 120.500 -0.090 0.000 2.115 151 R HA 0.124 4.461 4.340 -0.006 0.000 0.226 151 R C 2.758 179.005 176.300 -0.088 0.000 1.100 151 R CA 1.043 57.093 56.100 -0.083 0.000 0.980 151 R CB -0.349 29.904 30.300 -0.079 0.000 0.875 151 R HN 0.337 nan 8.270 nan 0.000 0.445 152 A N 0.736 123.500 122.820 -0.093 0.000 1.898 152 A HA -0.086 4.230 4.320 -0.006 0.000 0.216 152 A C 2.322 179.819 177.584 -0.145 0.000 1.181 152 A CA 1.138 53.109 52.037 -0.111 0.000 0.620 152 A CB -0.406 18.536 19.000 -0.097 0.000 0.819 152 A HN 0.090 nan 8.150 nan 0.000 0.442 153 V N 0.779 120.617 119.914 -0.125 0.000 2.358 153 V HA -0.280 3.836 4.120 -0.006 0.000 0.246 153 V C 2.143 178.164 176.094 -0.121 0.000 1.047 153 V CA 2.289 64.508 62.300 -0.136 0.000 1.035 153 V CB -1.071 30.691 31.823 -0.101 0.000 0.658 153 V HN 0.650 nan 8.190 nan 0.000 0.452 154 N N -0.400 118.242 118.700 -0.097 0.000 2.188 154 N HA -0.184 4.553 4.740 -0.006 0.000 0.184 154 N C 1.748 177.211 175.510 -0.078 0.000 1.018 154 N CA 1.129 54.132 53.050 -0.078 0.000 0.858 154 N CB -0.094 38.352 38.487 -0.068 0.000 0.989 154 N HN 0.494 nan 8.380 nan 0.000 0.426 155 D N 1.304 121.649 120.400 -0.091 0.000 2.097 155 D HA -0.088 4.548 4.640 -0.006 0.000 0.197 155 D C 1.952 178.189 176.300 -0.105 0.000 0.984 155 D CA 0.835 54.783 54.000 -0.088 0.000 0.826 155 D CB 0.131 40.877 40.800 -0.090 0.000 0.973 155 D HN 0.202 nan 8.370 nan 0.000 0.460 156 L N 0.668 121.792 121.223 -0.165 0.000 2.201 156 L HA -0.094 4.242 4.340 -0.006 0.000 0.212 156 L C 2.600 179.424 176.870 -0.077 0.000 1.105 156 L CA 0.820 55.527 54.840 -0.223 0.000 0.775 156 L CB -0.319 41.401 42.059 -0.564 0.000 0.913 156 L HN -0.009 nan 8.230 nan 0.000 0.440 157 A N -0.096 122.684 122.820 -0.066 0.000 2.172 157 A HA -0.148 4.169 4.320 -0.006 0.000 0.216 157 A C 2.129 179.725 177.584 0.020 0.000 1.154 157 A CA 1.240 53.276 52.037 -0.001 0.000 0.701 157 A CB -0.228 18.754 19.000 -0.031 0.000 0.789 157 A HN 0.346 nan 8.150 nan 0.000 0.465 158 K N -0.553 119.847 120.400 -0.001 0.000 2.353 158 K HA 0.078 4.394 4.320 -0.006 0.000 0.195 158 K C 0.512 177.120 176.600 0.014 0.000 1.031 158 K CA -0.115 56.176 56.287 0.006 0.000 1.079 158 K CB 0.245 32.737 32.500 -0.014 0.000 0.857 158 K HN 0.277 nan 8.250 nan 0.000 0.535 159 K N 3.069 123.464 120.400 -0.008 0.000 2.504 159 K HA -0.140 4.176 4.320 -0.006 0.000 0.278 159 K C -0.348 176.254 176.600 0.004 0.000 1.025 159 K CA 0.874 57.100 56.287 -0.102 0.000 1.093 159 K CB 0.182 32.517 32.500 -0.275 0.000 0.873 159 K HN 0.114 nan 8.250 nan 0.000 0.483 160 K N 2.106 122.508 120.400 0.003 0.000 2.210 160 K HA 0.379 4.695 4.320 -0.006 0.000 0.256 160 K C -1.046 175.655 176.600 0.168 0.000 0.854 160 K CA -1.228 55.176 56.287 0.196 0.000 0.706 160 K CB 0.465 33.043 32.500 0.131 0.000 1.474 160 K HN 0.213 nan 8.250 nan 0.000 0.371 161 K N 0.292 120.801 120.400 0.182 0.000 2.185 161 K HA 0.615 4.932 4.320 -0.006 0.000 0.269 161 K C -0.260 176.392 176.600 0.086 0.000 0.987 161 K CA -0.257 56.118 56.287 0.146 0.000 0.865 161 K CB 1.559 34.152 32.500 0.155 0.000 1.090 161 K HN 0.575 nan 8.250 nan 0.000 0.450 162 M N 0.639 120.280 119.600 0.069 0.000 2.660 162 M HA 0.824 5.301 4.480 -0.006 0.000 0.276 162 M C -0.991 175.330 176.300 0.034 0.000 1.044 162 M CA -0.685 54.640 55.300 0.042 0.000 0.901 162 M CB 0.591 33.210 32.600 0.032 0.000 1.648 162 M HN 0.685 nan 8.290 nan 0.000 0.520 163 A N 0.398 123.232 122.820 0.023 0.000 2.303 163 A HA 0.912 5.229 4.320 -0.006 0.000 0.320 163 A C -0.106 177.487 177.584 0.015 0.000 1.192 163 A CA 0.057 52.104 52.037 0.016 0.000 0.821 163 A CB -0.050 18.955 19.000 0.007 0.000 1.188 163 A HN 2.584 nan 8.150 nan 0.000 0.492 164 T N 0.098 114.661 114.554 0.015 0.000 3.172 164 T HA 0.784 5.131 4.350 -0.006 0.000 0.320 164 T C -0.435 174.271 174.700 0.011 0.000 1.085 164 T CA 0.238 62.346 62.100 0.013 0.000 1.052 164 T CB 0.092 nan 68.868 nan 0.000 1.107 164 T HN 2.211 nan 8.240 nan 0.000 0.458 165 L N 0.302 121.529 121.223 0.008 0.000 2.171 165 L HA 1.171 5.507 4.340 -0.006 0.000 0.253 165 L C 0.270 177.143 176.870 0.005 0.000 1.054 165 L CA -0.397 54.447 54.840 0.006 0.000 0.927 165 L CB 0.009 nan 42.059 nan 0.000 1.513 165 L HN 1.326 nan 8.230 nan 0.000 0.471 166 E N 0.020 120.222 120.200 0.004 0.000 2.376 166 E HA 0.657 5.003 4.350 -0.006 0.000 0.236 166 E C -0.321 176.280 176.600 0.002 0.000 0.962 166 E CA 0.277 56.679 56.400 0.004 0.000 0.768 166 E CB 0.268 nan 29.700 nan 0.000 1.236 166 E HN 1.982 nan 8.360 nan 0.000 0.431 167 E N -0.444 119.757 120.200 0.001 0.000 2.410 167 E HA 0.890 5.236 4.350 -0.006 0.000 0.269 167 E C 0.005 176.605 176.600 0.000 0.000 0.937 167 E CA -0.137 56.263 56.400 0.000 0.000 0.793 167 E CB 0.969 30.668 29.700 -0.001 0.000 1.314 167 E HN 1.163 nan 8.360 nan 0.000 0.447 181 D N 1.946 122.346 120.400 -0.001 0.000 2.363 181 D HA 0.110 4.746 4.640 -0.006 0.000 0.214 181 D C 0.400 176.700 176.300 -0.001 0.000 1.093 181 D CA 0.187 54.186 54.000 -0.000 0.000 0.837 181 D CB -0.110 40.690 40.800 -0.001 0.000 0.948 181 D HN 0.465 nan 8.370 nan 0.000 0.507 182 L N -0.311 120.911 121.223 -0.002 0.000 3.029 182 L HA 0.643 4.980 4.340 -0.006 0.000 0.231 182 L C 1.177 178.046 176.870 -0.001 0.000 1.327 182 L CA -0.490 54.349 54.840 -0.002 0.000 1.166 182 L CB 0.762 42.819 42.059 -0.004 0.000 1.532 182 L HN -0.064 nan 8.230 nan 0.000 0.473 183 A N -0.037 122.784 122.820 0.001 0.000 2.287 183 A HA 0.545 4.862 4.320 -0.006 0.000 0.214 183 A C 2.264 179.851 177.584 0.005 0.000 1.228 183 A CA 0.721 52.760 52.037 0.003 0.000 0.939 183 A CB 0.180 19.183 19.000 0.005 0.000 0.992 183 A HN 0.447 nan 8.150 nan 0.000 0.502 184 A N 0.256 123.079 122.820 0.004 0.000 2.015 184 A HA 0.260 4.576 4.320 -0.006 0.000 0.219 184 A C 2.299 179.885 177.584 0.003 0.000 1.163 184 A CA 1.722 53.762 52.037 0.005 0.000 0.646 184 A CB -0.627 18.375 19.000 0.003 0.000 0.806 184 A HN 0.950 nan 8.150 nan 0.000 0.448 185 A N -0.072 122.748 122.820 0.000 0.000 1.898 185 A HA 0.227 4.543 4.320 -0.006 0.000 0.216 185 A C 2.442 180.026 177.584 -0.001 0.000 1.181 185 A CA 1.750 53.785 52.037 -0.003 0.000 0.620 185 A CB -0.868 18.128 19.000 -0.006 0.000 0.819 185 A HN 0.987 nan 8.150 nan 0.000 0.442 186 A N -0.373 122.448 122.820 0.002 0.000 2.015 186 A HA 0.252 4.568 4.320 -0.006 0.000 0.219 186 A C 2.355 179.947 177.584 0.012 0.000 1.163 186 A CA 1.777 53.816 52.037 0.005 0.000 0.646 186 A CB -0.670 18.334 19.000 0.006 0.000 0.806 186 A HN 0.941 nan 8.150 nan 0.000 0.448 187 A N -0.617 122.211 122.820 0.013 0.000 1.975 187 A HA 0.392 4.708 4.320 -0.006 0.000 0.215 187 A C 2.327 179.923 177.584 0.021 0.000 1.170 187 A CA 1.469 53.517 52.037 0.019 0.000 0.656 187 A CB -0.573 18.438 19.000 0.017 0.000 0.821 187 A HN 0.871 nan 8.150 nan 0.000 0.449 188 A N -1.235 121.593 122.820 0.013 0.000 1.984 188 A HA 0.166 4.482 4.320 -0.006 0.000 0.214 188 A C 0.761 178.350 177.584 0.009 0.000 1.173 188 A CA 1.391 53.435 52.037 0.012 0.000 0.673 188 A CB 0.010 19.014 19.000 0.006 0.000 0.830 188 A HN 0.324 nan 8.150 nan 0.000 0.453 189 D N -1.570 118.830 120.400 0.001 0.000 2.772 189 D HA 0.240 4.877 4.640 -0.006 0.000 0.326 189 D C -1.820 174.473 176.300 -0.013 0.000 1.207 189 D CA -1.111 52.880 54.000 -0.015 0.000 0.777 189 D CB 1.053 41.833 40.800 -0.033 0.000 1.169 189 D HN 0.117 nan 8.370 nan 0.000 0.506 190 P HA -0.123 nan 4.420 nan 0.000 0.219 190 P C 0.767 178.071 177.300 0.006 0.000 1.150 190 P CA 0.652 63.761 63.100 0.015 0.000 0.814 190 P CB 0.470 32.194 31.700 0.040 0.000 0.787 191 Q N -0.421 119.381 119.800 0.004 0.000 2.239 191 Q HA 0.237 4.573 4.340 -0.006 0.000 0.219 191 Q C 1.745 177.666 176.000 -0.131 0.000 0.901 191 Q CA -0.054 55.736 55.803 -0.022 0.000 0.949 191 Q CB -0.390 28.378 28.738 0.051 0.000 1.038 191 Q HN 0.222 nan 8.270 nan 0.000 0.458 192 A N 0.577 123.341 122.820 -0.093 0.000 1.877 192 A HA -0.236 4.081 4.320 -0.006 0.000 0.216 192 A C 1.890 179.419 177.584 -0.091 0.000 1.186 192 A CA 1.926 53.902 52.037 -0.102 0.000 0.620 192 A CB -0.305 18.657 19.000 -0.064 0.000 0.822 192 A HN 0.365 nan 8.150 nan 0.000 0.443 193 D N -1.154 119.208 120.400 -0.063 0.000 2.078 193 D HA -0.114 4.523 4.640 -0.006 0.000 0.193 193 D C 2.044 178.312 176.300 -0.052 0.000 0.990 193 D CA 2.095 56.063 54.000 -0.053 0.000 0.827 193 D CB -0.265 40.509 40.800 -0.044 0.000 0.975 193 D HN 0.339 nan 8.370 nan 0.000 0.451 194 T N 0.245 114.778 114.554 -0.035 0.000 2.635 194 T HA -0.197 4.149 4.350 -0.006 0.000 0.267 194 T C 1.875 176.595 174.700 0.034 0.000 1.040 194 T CA 1.638 63.748 62.100 0.017 0.000 1.156 194 T CB -0.301 68.640 68.868 0.121 0.000 0.863 194 T HN 0.192 nan 8.240 nan 0.000 0.430 195 K N 0.797 121.141 120.400 -0.094 0.000 2.059 195 K HA -0.141 4.175 4.320 -0.006 0.000 0.212 195 K C 2.759 179.335 176.600 -0.040 0.000 1.050 195 K CA 1.620 57.806 56.287 -0.169 0.000 0.927 195 K CB -0.409 31.848 32.500 -0.405 0.000 0.714 195 K HN 0.204 nan 8.250 nan 0.000 0.447 196 S N 0.557 116.223 115.700 -0.057 0.000 2.368 196 S HA -0.123 4.343 4.470 -0.006 0.000 0.225 196 S C 1.774 176.363 174.600 -0.018 0.000 1.030 196 S CA 1.289 59.470 58.200 -0.031 0.000 0.999 196 S CB 0.035 63.209 63.200 -0.042 0.000 0.844 196 S HN 0.135 nan 8.310 nan 0.000 0.459 197 K N 0.983 121.365 120.400 -0.031 0.000 2.116 197 K HA 0.166 4.482 4.320 -0.006 0.000 0.203 197 K C 2.091 178.669 176.600 -0.037 0.000 1.052 197 K CA 0.609 56.864 56.287 -0.052 0.000 0.952 197 K CB -0.753 31.690 32.500 -0.095 0.000 0.729 197 K HN 0.406 nan 8.250 nan 0.000 0.446 198 L N 0.375 121.608 121.223 0.016 0.000 2.056 198 L HA -0.125 4.212 4.340 -0.006 0.000 0.207 198 L C 2.413 179.348 176.870 0.109 0.000 1.078 198 L CA 0.707 55.599 54.840 0.086 0.000 0.749 198 L CB -0.477 41.765 42.059 0.305 0.000 0.901 198 L HN -0.069 nan 8.230 nan 0.000 0.433 199 V N -0.018 119.960 119.914 0.107 0.000 2.490 199 V HA -0.293 3.823 4.120 -0.006 0.000 0.250 199 V C 2.467 178.623 176.094 0.103 0.000 1.061 199 V CA 1.799 64.171 62.300 0.119 0.000 1.064 199 V CB -0.256 31.648 31.823 0.135 0.000 0.670 199 V HN 0.423 nan 8.190 nan 0.000 0.461 200 K N -0.409 120.025 120.400 0.056 0.000 2.057 200 K HA -0.110 4.206 4.320 -0.006 0.000 0.207 200 K C 1.966 178.595 176.600 0.048 0.000 1.049 200 K CA 1.718 58.028 56.287 0.038 0.000 0.931 200 K CB -0.233 32.267 32.500 -0.001 0.000 0.714 200 K HN 0.447 nan 8.250 nan 0.000 0.440 201 L N 0.301 121.546 121.223 0.036 0.000 2.240 201 L HA -0.090 4.246 4.340 -0.006 0.000 0.211 201 L C 2.227 179.129 176.870 0.054 0.000 1.106 201 L CA 0.353 55.217 54.840 0.040 0.000 0.793 201 L CB -0.259 41.796 42.059 -0.007 0.000 0.927 201 L HN -0.033 nan 8.230 nan 0.000 0.446 202 V N -0.419 119.525 119.914 0.050 0.000 2.358 202 V HA -0.214 3.903 4.120 -0.006 0.000 0.246 202 V C 2.380 178.527 176.094 0.089 0.000 1.047 202 V CA 1.435 63.738 62.300 0.006 0.000 1.035 202 V CB -0.018 31.780 31.823 -0.043 0.000 0.658 202 V HN 0.192 nan 8.190 nan 0.000 0.452 203 V N -0.903 119.100 119.914 0.148 0.000 2.407 203 V HA -0.231 3.886 4.120 -0.006 0.000 0.245 203 V C 2.288 178.469 176.094 0.145 0.000 1.041 203 V CA 1.964 64.365 62.300 0.168 0.000 1.040 203 V CB -0.495 31.416 31.823 0.147 0.000 0.671 203 V HN 0.424 nan 8.190 nan 0.000 0.455 204 M N -0.672 119.006 119.600 0.130 0.000 2.175 204 M HA -0.117 4.359 4.480 -0.006 0.000 0.264 204 M C 2.019 178.482 176.300 0.272 0.000 1.063 204 M CA 1.562 56.964 55.300 0.169 0.000 1.119 204 M CB -0.206 32.472 32.600 0.131 0.000 1.377 204 M HN 0.255 nan 8.290 nan 0.000 0.415 205 V N -1.367 118.662 119.914 0.193 0.000 2.391 205 V HA -0.150 3.966 4.120 -0.006 0.000 0.237 205 V C 2.226 178.386 176.094 0.109 0.000 1.046 205 V CA 1.089 63.494 62.300 0.175 0.000 1.053 205 V CB -0.388 31.524 31.823 0.149 0.000 0.704 205 V HN 0.495 nan 8.190 nan 0.000 0.475 206 C N 0.368 119.706 119.300 0.064 0.000 2.442 206 C HA -0.102 4.354 4.460 -0.006 0.000 0.279 206 C C 2.787 177.815 174.990 0.064 0.000 1.237 206 C CA 0.726 59.761 59.018 0.028 0.000 1.722 206 C CB -0.951 26.759 27.740 -0.050 0.000 2.056 206 C HN 0.564 nan 8.230 nan 0.000 0.469 207 E N 0.692 120.978 120.200 0.144 0.000 2.204 207 E HA -0.069 4.277 4.350 -0.006 0.000 0.194 207 E C 2.329 179.082 176.600 0.255 0.000 0.989 207 E CA 1.378 57.921 56.400 0.238 0.000 0.824 207 E CB -0.750 29.089 29.700 0.231 0.000 0.756 207 E HN 0.745 nan 8.360 nan 0.000 0.477 208 G N 1.044 109.965 108.800 0.201 0.000 2.432 208 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.219 208 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.219 208 G C 1.691 176.664 174.900 0.123 0.000 1.135 208 G CA 0.307 45.538 45.100 0.218 0.000 0.767 208 G HN 0.173 nan 8.290 nan 0.000 0.550 209 L N -0.645 120.615 121.223 0.062 0.000 2.131 209 L HA 0.108 4.444 4.340 -0.006 0.000 0.206 209 L C 3.117 179.976 176.870 -0.018 0.000 1.087 209 L CA 0.540 55.378 54.840 -0.003 0.000 0.767 209 L CB -0.215 41.829 42.059 -0.026 0.000 0.917 209 L HN 0.113 nan 8.230 nan 0.000 0.441 210 R N -0.499 119.960 120.500 -0.069 0.000 2.073 210 R HA 0.009 4.346 4.340 -0.006 0.000 0.229 210 R C -0.148 175.996 176.300 -0.260 0.000 1.120 210 R CA 0.840 56.776 56.100 -0.274 0.000 0.967 210 R CB -0.027 29.821 30.300 -0.754 0.000 0.862 210 R HN 0.061 nan 8.270 nan 0.000 0.436 211 F N 1.060 121.034 119.950 0.040 0.000 2.426 211 F HA 0.213 4.737 4.527 -0.005 0.000 0.348 211 F C 0.920 176.771 175.800 0.086 0.000 1.124 211 F CA -1.171 56.887 58.000 0.097 0.000 1.008 211 F CB 1.282 40.343 39.000 0.102 0.000 1.139 211 F HN 0.062 nan 8.300 nan 0.000 0.452 212 N N -0.510 118.331 118.700 0.235 0.000 2.457 212 N HA -0.140 4.596 4.740 -0.006 0.000 0.180 212 N C 1.613 177.231 175.510 0.180 0.000 1.050 212 N CA 0.827 53.976 53.050 0.164 0.000 0.906 212 N CB -0.036 38.515 38.487 0.106 0.000 0.968 212 N HN 0.624 nan 8.380 nan 0.000 0.445 213 T N -0.097 114.597 114.554 0.233 0.000 2.904 213 T HA 0.011 4.357 4.350 -0.006 0.000 0.267 213 T C 1.754 176.538 174.700 0.140 0.000 1.059 213 T CA 0.652 62.856 62.100 0.173 0.000 1.137 213 T CB -0.184 68.790 68.868 0.177 0.000 0.879 213 T HN 0.098 nan 8.240 nan 0.000 0.467 214 V N 1.878 121.896 119.914 0.174 0.000 2.407 214 V HA -0.058 4.059 4.120 -0.006 0.000 0.245 214 V C 2.861 179.062 176.094 0.179 0.000 1.041 214 V CA 1.921 64.300 62.300 0.132 0.000 1.040 214 V CB -0.488 31.417 31.823 0.135 0.000 0.671 214 V HN 0.698 nan 8.190 nan 0.000 0.455 215 S N 0.100 115.932 115.700 0.220 0.000 2.423 215 S HA -0.149 4.317 4.470 -0.006 0.000 0.231 215 S C 2.016 176.758 174.600 0.236 0.000 1.014 215 S CA 0.918 59.285 58.200 0.278 0.000 0.965 215 S CB -0.380 62.919 63.200 0.165 0.000 0.785 215 S HN 0.540 nan 8.310 nan 0.000 0.495 216 R N 0.710 121.305 120.500 0.159 0.000 2.073 216 R HA 0.022 4.358 4.340 -0.006 0.000 0.229 216 R C 2.470 178.844 176.300 0.122 0.000 1.120 216 R CA 1.670 57.847 56.100 0.127 0.000 0.967 216 R CB -0.889 29.470 30.300 0.097 0.000 0.862 216 R HN 0.424 nan 8.270 nan 0.000 0.436 217 T N 0.854 115.473 114.554 0.107 0.000 2.737 217 T HA -0.082 4.264 4.350 -0.006 0.000 0.265 217 T C 1.966 176.713 174.700 0.079 0.000 1.038 217 T CA 1.194 63.342 62.100 0.080 0.000 1.144 217 T CB -0.101 68.801 68.868 0.056 0.000 0.866 217 T HN -0.023 nan 8.240 nan 0.000 0.434 218 V N 1.639 121.600 119.914 0.079 0.000 2.407 218 V HA -0.161 3.956 4.120 -0.006 0.000 0.248 218 V C 2.291 178.400 176.094 0.025 0.000 1.055 218 V CA 1.951 64.249 62.300 -0.002 0.000 1.049 218 V CB -0.547 31.187 31.823 -0.148 0.000 0.662 218 V HN 0.500 nan 8.190 nan 0.000 0.455 219 D N 0.280 120.778 120.400 0.163 0.000 2.091 219 D HA -0.104 4.532 4.640 -0.006 0.000 0.199 219 D C 2.177 178.596 176.300 0.198 0.000 0.980 219 D CA 1.392 55.542 54.000 0.251 0.000 0.831 219 D CB -0.215 40.757 40.800 0.285 0.000 0.987 219 D HN 0.311 nan 8.370 nan 0.000 0.460 220 A N -0.196 122.712 122.820 0.146 0.000 1.958 220 A HA -0.039 4.277 4.320 -0.006 0.000 0.221 220 A C 2.096 179.747 177.584 0.112 0.000 1.178 220 A CA 1.991 54.097 52.037 0.115 0.000 0.642 220 A CB -0.942 18.110 19.000 0.087 0.000 0.816 220 A HN 0.378 nan 8.150 nan 0.000 0.453 221 G N -3.163 105.703 108.800 0.109 0.000 3.774 221 G HA2 0.319 4.275 3.960 -0.006 0.000 0.287 221 G HA3 0.319 4.275 3.960 -0.006 0.000 0.287 221 G C 0.726 175.674 174.900 0.080 0.000 1.030 221 G CA 0.173 45.321 45.100 0.079 0.000 0.824 221 G HN 0.354 nan 8.290 nan 0.000 0.518 222 F N 1.186 121.121 119.950 -0.026 0.000 2.171 222 F HA -0.044 4.480 4.527 -0.005 0.000 0.300 222 F C 1.848 177.640 175.800 -0.014 0.000 1.090 222 F CA 1.182 59.151 58.000 -0.051 0.000 1.293 222 F CB 0.443 39.430 39.000 -0.021 0.000 1.013 222 F HN 0.126 nan 8.300 nan 0.000 0.486 223 N N 0.152 118.902 118.700 0.083 0.000 2.235 223 N HA 0.038 4.775 4.740 -0.006 0.000 0.209 223 N C 0.042 175.533 175.510 -0.031 0.000 1.122 223 N CA 0.497 53.549 53.050 0.004 0.000 0.845 223 N CB 0.049 38.593 38.487 0.095 0.000 1.004 223 N HN 0.136 nan 8.380 nan 0.000 0.499 224 S N -0.147 115.533 115.700 -0.033 0.000 2.572 224 S HA 0.013 4.480 4.470 -0.006 0.000 0.279 224 S C 1.240 175.785 174.600 -0.092 0.000 1.341 224 S CA -0.421 57.764 58.200 -0.026 0.000 1.043 224 S CB 1.975 65.181 63.200 0.011 0.000 0.887 224 S HN 0.254 nan 8.310 nan 0.000 0.516 225 Q N 0.762 120.488 119.800 -0.123 0.000 2.167 225 Q HA -0.156 4.181 4.340 -0.006 0.000 0.202 225 Q C 0.553 176.257 176.000 -0.494 0.000 0.970 225 Q CA 1.544 57.156 55.803 -0.320 0.000 0.855 225 Q CB -0.119 28.368 28.738 -0.419 0.000 0.911 225 Q HN 0.982 nan 8.270 nan 0.000 0.438 226 H N -1.151 117.892 119.070 -0.046 0.000 2.505 226 H HA 0.393 4.946 4.556 -0.006 0.000 0.286 226 H C 0.291 175.585 175.328 -0.057 0.000 1.072 226 H CA 0.179 56.199 56.048 -0.047 0.000 1.141 226 H CB 0.858 30.600 29.762 -0.034 0.000 1.550 226 H HN 0.426 nan 8.280 nan 0.000 0.547 227 G N 0.263 109.047 108.800 -0.027 0.000 2.828 227 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.463 227 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.463 227 G C -0.994 173.895 174.900 -0.019 0.000 1.394 227 G CA -0.277 44.790 45.100 -0.054 0.000 0.862 227 G HN 0.467 nan 8.290 nan 0.000 0.540 228 V N 0.214 120.107 119.914 -0.036 0.000 3.007 228 V HA 0.989 5.106 4.120 -0.006 0.000 0.311 228 V C 0.374 176.458 176.094 -0.017 0.000 1.120 228 V CA 1.149 63.441 62.300 -0.014 0.000 0.980 228 V CB 2.342 34.163 31.823 -0.005 0.000 1.033 228 V HN 2.464 nan 8.190 nan 0.000 0.429 229 T N 3.313 117.861 114.554 -0.010 0.000 2.864 229 T HA 0.659 5.006 4.350 -0.006 0.000 0.299 229 T C -0.639 174.053 174.700 -0.014 0.000 1.166 229 T CA -0.802 61.290 62.100 -0.015 0.000 1.007 229 T CB 1.421 70.278 68.868 -0.018 0.000 1.219 229 T HN 0.677 nan 8.240 nan 0.000 0.506 230 L N 1.894 123.102 121.223 -0.024 0.000 2.456 230 L HA 0.531 4.867 4.340 -0.006 0.000 0.257 230 L C 1.367 178.217 176.870 -0.033 0.000 1.162 230 L CA -1.004 53.818 54.840 -0.031 0.000 0.808 230 L CB 1.048 43.072 42.059 -0.058 0.000 1.136 230 L HN 1.032 nan 8.230 nan 0.000 0.466 231 T N -2.403 112.133 114.554 -0.031 0.000 2.847 231 T HA 0.239 4.586 4.350 -0.006 0.000 0.279 231 T C 1.196 175.872 174.700 -0.040 0.000 0.984 231 T CA -0.888 61.196 62.100 -0.027 0.000 0.988 231 T CB 1.458 70.317 68.868 -0.015 0.000 1.040 231 T HN 0.238 nan 8.240 nan 0.000 0.528 232 V N 1.518 121.412 119.914 -0.034 0.000 2.282 232 V HA -0.212 3.904 4.120 -0.006 0.000 0.249 232 V C 3.025 179.094 176.094 -0.041 0.000 1.057 232 V CA 2.666 64.942 62.300 -0.040 0.000 1.032 232 V CB -1.458 30.348 31.823 -0.028 0.000 0.645 232 V HN 1.113 nan 8.190 nan 0.000 0.447 233 T N -0.762 113.777 114.554 -0.026 0.000 2.720 233 T HA -0.274 4.073 4.350 -0.006 0.000 0.268 233 T C 1.910 176.591 174.700 -0.032 0.000 1.037 233 T CA 1.710 63.799 62.100 -0.017 0.000 1.144 233 T CB -0.284 68.585 68.868 0.001 0.000 0.864 233 T HN 0.547 nan 8.240 nan 0.000 0.444 234 Q N 0.245 120.018 119.800 -0.045 0.000 2.050 234 Q HA -0.061 4.276 4.340 -0.006 0.000 0.202 234 Q C 2.804 178.718 176.000 -0.144 0.000 0.980 234 Q CA 1.428 57.184 55.803 -0.079 0.000 0.840 234 Q CB -0.522 28.176 28.738 -0.066 0.000 0.898 234 Q HN 0.617 nan 8.270 nan 0.000 0.424 235 G N 1.294 110.015 108.800 -0.132 0.000 2.422 235 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.218 235 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.218 235 G C 1.359 176.157 174.900 -0.169 0.000 1.146 235 G CA 0.512 45.505 45.100 -0.179 0.000 0.769 235 G HN 0.167 nan 8.290 nan 0.000 0.547 236 K N 0.025 120.364 120.400 -0.103 0.000 2.217 236 K HA -0.017 4.299 4.320 -0.006 0.000 0.202 236 K C 2.609 179.190 176.600 -0.031 0.000 1.051 236 K CA 0.829 57.080 56.287 -0.061 0.000 0.952 236 K CB -0.064 32.419 32.500 -0.028 0.000 0.736 236 K HN 0.429 nan 8.250 nan 0.000 0.453 237 Q N 0.335 120.106 119.800 -0.049 0.000 2.096 237 Q HA -0.047 4.289 4.340 -0.006 0.000 0.197 237 Q C 2.184 178.156 176.000 -0.048 0.000 0.964 237 Q CA 0.759 56.571 55.803 0.015 0.000 0.838 237 Q CB 0.005 28.765 28.738 0.037 0.000 0.906 237 Q HN 0.009 nan 8.270 nan 0.000 0.444 238 V N 1.384 121.073 119.914 -0.376 0.000 2.392 238 V HA -0.287 3.829 4.120 -0.006 0.000 0.249 238 V C 1.961 178.061 176.094 0.011 0.000 1.059 238 V CA 1.845 63.773 62.300 -0.620 0.000 1.051 238 V CB -0.432 31.052 31.823 -0.566 0.000 0.658 238 V HN 0.393 nan 8.190 nan 0.000 0.455 239 Q N -0.708 119.087 119.800 -0.007 0.000 2.488 239 Q HA -0.052 4.285 4.340 -0.006 0.000 0.211 239 Q C 0.995 177.106 176.000 0.185 0.000 0.967 239 Q CA 0.542 56.403 55.803 0.097 0.000 0.926 239 Q CB 0.152 28.877 28.738 -0.021 0.000 0.992 239 Q HN 0.411 nan 8.270 nan 0.000 0.506 240 K N -0.981 119.556 120.400 0.229 0.000 2.726 240 K HA 0.006 4.322 4.320 -0.006 0.000 0.209 240 K C 0.260 177.069 176.600 0.349 0.000 1.082 240 K CA -0.247 56.176 56.287 0.227 0.000 1.081 240 K CB 0.072 32.663 32.500 0.150 0.000 0.830 240 K HN 0.253 nan 8.250 nan 0.000 0.470 241 W N 2.358 123.844 121.300 0.310 0.000 2.338 241 W HA -0.207 4.449 4.660 -0.007 0.000 0.304 241 W C 0.928 177.517 176.519 0.117 0.000 1.212 241 W CA 1.847 59.370 57.345 0.297 0.000 1.264 241 W CB 0.128 29.778 29.460 0.317 0.000 1.142 241 W HN 0.166 nan 8.180 nan 0.000 0.512 242 D N -0.648 119.774 120.400 0.036 0.000 2.104 242 D HA -0.193 4.444 4.640 -0.006 0.000 0.194 242 D C 2.285 178.472 176.300 -0.189 0.000 0.994 242 D CA 1.898 55.774 54.000 -0.207 0.000 0.830 242 D CB -0.382 40.380 40.800 -0.064 0.000 0.959 242 D HN 0.184 nan 8.370 nan 0.000 0.452 243 R N -0.011 120.453 120.500 -0.061 0.000 2.073 243 R HA -0.072 4.264 4.340 -0.006 0.000 0.234 243 R C 2.487 178.745 176.300 -0.069 0.000 1.134 243 R CA 1.282 57.347 56.100 -0.058 0.000 0.952 243 R CB -0.534 29.764 30.300 -0.004 0.000 0.850 243 R HN 0.344 nan 8.270 nan 0.000 0.433 244 I N -0.965 119.599 120.570 -0.010 0.000 3.111 244 I HA -0.017 4.150 4.170 -0.006 0.000 0.272 244 I C 1.539 177.632 176.117 -0.039 0.000 1.268 244 I CA 1.321 62.636 61.300 0.025 0.000 1.467 244 I CB 0.209 38.309 38.000 0.167 0.000 1.087 244 I HN -0.135 nan 8.210 nan 0.000 0.467 245 S N 0.828 116.413 115.700 -0.191 0.000 2.414 245 S HA -0.014 4.452 4.470 -0.006 0.000 0.227 245 S C 1.891 176.460 174.600 -0.053 0.000 1.022 245 S CA 0.942 59.008 58.200 -0.224 0.000 0.958 245 S CB -0.174 62.672 63.200 -0.591 0.000 0.797 245 S HN 0.507 nan 8.310 nan 0.000 0.493 246 K N 1.233 121.553 120.400 -0.133 0.000 2.103 246 K HA 0.121 4.437 4.320 -0.006 0.000 0.204 246 K C 2.309 178.857 176.600 -0.087 0.000 1.052 246 K CA 0.928 57.144 56.287 -0.119 0.000 0.945 246 K CB -0.203 32.195 32.500 -0.169 0.000 0.722 246 K HN 0.293 nan 8.250 nan 0.000 0.443 247 A N 1.396 124.117 122.820 -0.165 0.000 1.930 247 A HA -0.087 4.229 4.320 -0.006 0.000 0.217 247 A C 2.313 179.770 177.584 -0.213 0.000 1.175 247 A CA 1.704 53.505 52.037 -0.395 0.000 0.627 247 A CB -0.550 18.135 19.000 -0.525 0.000 0.815 247 A HN 0.318 nan 8.150 nan 0.000 0.443 248 A N -1.118 121.741 122.820 0.064 0.000 1.933 248 A HA -0.015 4.301 4.320 -0.006 0.000 0.218 248 A C 1.932 179.543 177.584 0.044 0.000 1.175 248 A CA 1.542 53.676 52.037 0.162 0.000 0.628 248 A CB -0.690 18.363 19.000 0.088 0.000 0.814 248 A HN 0.448 nan 8.150 nan 0.000 0.444 249 F N -0.145 119.752 119.950 -0.088 0.000 2.113 249 F HA -0.083 4.441 4.527 -0.005 0.000 0.297 249 F C 2.371 178.134 175.800 -0.062 0.000 1.103 249 F CA 1.642 59.587 58.000 -0.092 0.000 1.248 249 F CB -0.422 38.501 39.000 -0.128 0.000 0.999 249 F HN 0.436 nan 8.300 nan 0.000 0.475 250 E N -0.613 119.626 120.200 0.066 0.000 2.118 250 E HA -0.256 4.090 4.350 -0.006 0.000 0.195 250 E C 1.988 178.611 176.600 0.039 0.000 0.992 250 E CA 1.496 57.892 56.400 -0.007 0.000 0.804 250 E CB -0.335 29.250 29.700 -0.191 0.000 0.741 250 E HN 0.406 nan 8.360 nan 0.000 0.458 251 W N 0.176 121.481 121.300 0.009 0.000 2.699 251 W HA 0.151 4.807 4.660 -0.007 0.000 0.249 251 W C 2.116 178.572 176.519 -0.106 0.000 1.280 251 W CA 0.747 58.069 57.345 -0.037 0.000 1.345 251 W CB -0.369 29.051 29.460 -0.066 0.000 1.128 251 W HN 0.250 nan 8.180 nan 0.000 0.642 252 A N 0.009 122.866 122.820 0.061 0.000 1.897 252 A HA -0.149 4.167 4.320 -0.006 0.000 0.215 252 A C 1.810 179.345 177.584 -0.081 0.000 1.181 252 A CA 1.785 53.783 52.037 -0.065 0.000 0.620 252 A CB -0.447 18.466 19.000 -0.144 0.000 0.821 252 A HN 0.013 nan 8.150 nan 0.000 0.443 253 D N -0.766 119.576 120.400 -0.098 0.000 2.149 253 D HA 0.036 4.672 4.640 -0.006 0.000 0.206 253 D C -0.121 175.851 176.300 -0.547 0.000 0.967 253 D CA 1.070 54.869 54.000 -0.334 0.000 0.848 253 D CB -0.194 40.381 40.800 -0.375 0.000 0.998 253 D HN 0.627 nan 8.370 nan 0.000 0.474 254 H N -0.112 118.996 119.070 0.063 0.000 2.541 254 H HA 0.210 4.763 4.556 -0.005 0.000 0.246 254 H C -1.748 173.701 175.328 0.202 0.000 1.341 254 H CA -1.434 54.667 56.048 0.089 0.000 1.469 254 H CB 1.558 31.356 29.762 0.059 0.000 1.472 254 H HN -0.031 nan 8.280 nan 0.000 0.503 255 P HA -0.194 nan 4.420 nan 0.000 0.221 255 P C 1.217 178.619 177.300 0.170 0.000 1.145 255 P CA 1.389 64.594 63.100 0.176 0.000 0.795 255 P CB 0.351 32.053 31.700 0.004 0.000 0.775 256 T N -3.687 110.985 114.554 0.196 0.000 3.057 256 T HA 0.349 4.695 4.350 -0.006 0.000 0.254 256 T C 1.143 175.983 174.700 0.232 0.000 1.094 256 T CA 0.092 62.285 62.100 0.154 0.000 1.088 256 T CB -0.706 68.221 68.868 0.099 0.000 0.934 256 T HN 0.117 nan 8.240 nan 0.000 0.497 257 A N 1.776 124.779 122.820 0.305 0.000 2.580 257 A HA 0.388 4.705 4.320 -0.006 0.000 0.244 257 A C 0.404 178.170 177.584 0.303 0.000 1.045 257 A CA -0.241 51.931 52.037 0.225 0.000 0.761 257 A CB -0.255 18.810 19.000 0.109 0.000 0.962 257 A HN 0.503 nan 8.150 nan 0.000 0.512 258 V N 5.905 125.921 119.914 0.169 0.000 2.389 258 V HA 0.366 4.483 4.120 -0.006 0.000 0.264 258 V C -0.010 176.134 176.094 0.083 0.000 1.049 258 V CA -0.318 62.082 62.300 0.167 0.000 0.932 258 V CB 0.125 32.011 31.823 0.105 0.000 1.011 258 V HN 0.586 nan 8.190 nan 0.000 0.475 259 I N 10.446 131.070 120.570 0.089 0.000 2.306 259 I HA 0.349 4.516 4.170 -0.006 0.000 0.288 259 I C -1.025 175.092 176.117 -0.000 0.000 1.036 259 I CA -1.810 59.460 61.300 -0.051 0.000 1.221 259 I CB 1.692 39.529 38.000 -0.272 0.000 1.385 259 I HN 0.489 nan 8.210 nan 0.000 0.472 260 P HA -0.220 nan 4.420 nan 0.000 0.215 260 P C 0.767 178.070 177.300 0.005 0.000 1.157 260 P CA 1.566 64.669 63.100 0.004 0.000 0.874 260 P CB 0.331 32.025 31.700 -0.010 0.000 0.790 261 D N -1.462 118.925 120.400 -0.021 0.000 2.265 261 D HA -0.102 4.535 4.640 -0.006 0.000 0.208 261 D C 1.969 178.278 176.300 0.014 0.000 0.977 261 D CA 1.019 55.011 54.000 -0.014 0.000 0.871 261 D CB -0.308 40.467 40.800 -0.042 0.000 0.925 261 D HN 0.113 nan 8.370 nan 0.000 0.485 262 M N -0.009 119.606 119.600 0.025 0.000 2.299 262 M HA -0.038 4.439 4.480 -0.006 0.000 0.264 262 M C 2.114 178.491 176.300 0.128 0.000 1.095 262 M CA 0.911 56.273 55.300 0.103 0.000 1.165 262 M CB -1.037 31.673 32.600 0.184 0.000 1.349 262 M HN 0.126 nan 8.290 nan 0.000 0.446 263 Q N -0.260 119.610 119.800 0.116 0.000 2.364 263 Q HA -0.154 4.183 4.340 -0.006 0.000 0.209 263 Q C 1.676 177.718 176.000 0.070 0.000 0.977 263 Q CA 1.259 57.122 55.803 0.100 0.000 0.885 263 Q CB -0.466 28.327 28.738 0.090 0.000 0.941 263 Q HN 0.400 nan 8.270 nan 0.000 0.464 264 K N 0.507 120.941 120.400 0.057 0.000 2.365 264 K HA 0.059 4.375 4.320 -0.006 0.000 0.199 264 K C 1.550 178.177 176.600 0.046 0.000 1.045 264 K CA 0.483 56.794 56.287 0.041 0.000 0.962 264 K CB 0.210 32.728 32.500 0.030 0.000 0.759 264 K HN 0.277 nan 8.250 nan 0.000 0.469 265 L N -1.161 120.100 121.223 0.064 0.000 2.554 265 L HA 0.181 4.517 4.340 -0.006 0.000 0.225 265 L C 0.780 177.694 176.870 0.074 0.000 1.104 265 L CA 0.330 55.211 54.840 0.069 0.000 0.866 265 L CB 0.698 42.812 42.059 0.092 0.000 1.047 265 L HN 0.352 nan 8.230 nan 0.000 0.468 266 G N 1.476 110.323 108.800 0.078 0.000 2.164 266 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.212 266 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.212 266 G C -0.182 174.774 174.900 0.094 0.000 1.031 266 G CA -0.319 44.825 45.100 0.073 0.000 0.730 266 G HN 0.259 nan 8.290 nan 0.000 0.501 267 I N -0.164 120.483 120.570 0.128 0.000 2.503 267 I HA 0.301 4.468 4.170 -0.006 0.000 0.282 267 I C 0.957 177.197 176.117 0.203 0.000 1.059 267 I CA -1.038 60.357 61.300 0.158 0.000 1.081 267 I CB 1.562 39.690 38.000 0.212 0.000 1.210 267 I HN 0.157 nan 8.210 nan 0.000 0.450 268 K N 3.054 123.530 120.400 0.126 0.000 2.067 268 K HA 0.136 4.452 4.320 -0.006 0.000 0.203 268 K C -0.225 176.447 176.600 0.120 0.000 1.048 268 K CA 0.588 56.958 56.287 0.137 0.000 0.954 268 K CB -0.140 32.396 32.500 0.062 0.000 0.737 268 K HN 0.669 nan 8.250 nan 0.000 0.444 269 D N -0.417 119.855 120.400 -0.214 0.000 2.552 269 D HA 0.102 4.738 4.640 -0.006 0.000 0.239 269 D C 0.149 175.765 176.300 -1.140 0.000 1.139 269 D CA -1.130 52.408 54.000 -0.769 0.000 0.914 269 D CB 1.307 41.852 40.800 -0.425 0.000 1.461 269 D HN 0.062 nan 8.370 nan 0.000 0.462 270 K N 0.458 119.895 120.400 -1.604 0.000 2.160 270 K HA -0.259 4.058 4.320 -0.006 0.000 0.206 270 K C 0.857 177.291 176.600 -0.277 0.000 1.047 270 K CA 1.502 57.272 56.287 -0.862 0.000 0.930 270 K CB -0.425 31.697 32.500 -0.629 0.000 0.720 270 K HN 0.233 nan 8.250 nan 0.000 0.450 271 N N 1.124 119.695 118.700 -0.215 0.000 2.084 271 N HA -0.125 4.612 4.740 -0.006 0.000 0.190 271 N C 1.475 176.983 175.510 -0.003 0.000 1.030 271 N CA 1.700 54.745 53.050 -0.008 0.000 0.849 271 N CB -0.081 38.392 38.487 -0.023 0.000 1.012 271 N HN 0.394 nan 8.380 nan 0.000 0.423 272 E N 0.045 120.214 120.200 -0.051 0.000 2.153 272 E HA -0.089 4.258 4.350 -0.006 0.000 0.194 272 E C 1.763 178.401 176.600 0.064 0.000 0.988 272 E CA 0.901 57.308 56.400 0.011 0.000 0.811 272 E CB -0.096 29.612 29.700 0.013 0.000 0.746 272 E HN 0.408 nan 8.360 nan 0.000 0.466 273 A N 1.425 124.281 122.820 0.060 0.000 1.968 273 A HA 0.003 4.319 4.320 -0.006 0.000 0.217 273 A C 2.374 180.055 177.584 0.161 0.000 1.169 273 A CA 1.266 53.397 52.037 0.157 0.000 0.638 273 A CB -0.363 18.776 19.000 0.231 0.000 0.812 273 A HN 0.270 nan 8.150 nan 0.000 0.446 274 A N -0.170 122.740 122.820 0.150 0.000 1.972 274 A HA -0.140 4.176 4.320 -0.006 0.000 0.219 274 A C 2.157 179.805 177.584 0.105 0.000 1.169 274 A CA 1.291 53.430 52.037 0.170 0.000 0.635 274 A CB -0.390 18.736 19.000 0.210 0.000 0.810 274 A HN 0.492 nan 8.150 nan 0.000 0.446 275 R N -1.000 119.556 120.500 0.094 0.000 2.299 275 R HA 0.217 4.553 4.340 -0.006 0.000 0.197 275 R C 1.228 177.607 176.300 0.133 0.000 0.971 275 R CA 0.737 56.889 56.100 0.087 0.000 1.030 275 R CB -0.094 30.246 30.300 0.067 0.000 0.932 275 R HN 0.607 nan 8.270 nan 0.000 0.477 276 I N -0.018 120.659 120.570 0.177 0.000 3.194 276 I HA 0.006 4.173 4.170 -0.006 0.000 0.271 276 I C 0.543 176.861 176.117 0.335 0.000 1.150 276 I CA 0.194 61.658 61.300 0.273 0.000 1.440 276 I CB 0.537 38.717 38.000 0.300 0.000 1.276 276 I HN -0.204 nan 8.210 nan 0.000 0.457 277 V N -0.633 119.403 119.914 0.203 0.000 2.472 277 V HA 0.719 4.836 4.120 -0.006 0.000 0.290 277 V C 0.631 176.766 176.094 0.067 0.000 1.037 277 V CA -0.418 61.903 62.300 0.034 0.000 0.908 277 V CB 1.239 33.071 31.823 0.015 0.000 0.985 277 V HN 0.157 nan 8.190 nan 0.000 0.454 278 A N 4.554 127.393 122.820 0.032 0.000 1.920 278 A HA 0.560 4.876 4.320 -0.006 0.000 0.209 278 A C 0.733 178.365 177.584 0.080 0.000 1.229 278 A CA 0.462 52.535 52.037 0.059 0.000 0.671 278 A CB -0.068 18.960 19.000 0.047 0.000 0.886 278 A HN 0.753 nan 8.150 nan 0.000 0.461 279 L N 1.065 122.349 121.223 0.102 0.000 2.362 279 L HA 0.563 4.900 4.340 -0.006 0.000 0.275 279 L C -0.684 176.397 176.870 0.351 0.000 0.998 279 L CA -1.152 53.798 54.840 0.183 0.000 0.820 279 L CB 2.087 44.245 42.059 0.165 0.000 1.270 279 L HN 0.198 nan 8.230 nan 0.000 0.415 280 V N -0.287 119.771 119.914 0.241 0.000 2.630 280 V HA 0.503 4.620 4.120 -0.006 0.000 0.305 280 V C -0.136 175.977 176.094 0.032 0.000 1.046 280 V CA -1.034 61.323 62.300 0.095 0.000 0.934 280 V CB 1.647 33.475 31.823 0.009 0.000 1.003 280 V HN 0.743 nan 8.190 nan 0.000 0.451 281 K N 3.030 123.147 120.400 -0.471 0.000 2.368 281 K HA 0.144 4.460 4.320 -0.006 0.000 0.282 281 K C 0.171 176.663 176.600 -0.180 0.000 1.035 281 K CA -0.284 55.748 56.287 -0.424 0.000 0.973 281 K CB 0.384 32.315 32.500 -0.950 0.000 0.957 281 K HN 0.900 nan 8.250 nan 0.000 0.474 282 N N 2.947 121.603 118.700 -0.073 0.000 2.497 282 N HA -0.037 4.700 4.740 -0.006 0.000 0.268 282 N C 0.038 175.338 175.510 -0.351 0.000 1.171 282 N CA 0.225 53.225 53.050 -0.083 0.000 0.948 282 N CB 1.078 39.582 38.487 0.027 0.000 1.069 282 N HN 0.528 nan 8.380 nan 0.000 0.460 283 Q N 1.173 120.497 119.800 -0.793 0.000 2.319 283 Q HA 0.133 4.469 4.340 -0.006 0.000 0.202 283 Q C 0.143 175.887 176.000 -0.428 0.000 0.896 283 Q CA 0.225 55.558 55.803 -0.783 0.000 0.942 283 Q CB 0.279 28.186 28.738 -1.386 0.000 1.083 283 Q HN 0.514 nan 8.270 nan 0.000 0.510 284 T N -0.092 114.315 114.554 -0.245 0.000 2.919 284 T HA 0.715 5.061 4.350 -0.006 0.000 0.282 284 T C -0.061 174.616 174.700 -0.038 0.000 1.020 284 T CA 0.217 62.270 62.100 -0.079 0.000 0.994 284 T CB 1.622 70.531 68.868 0.069 0.000 1.180 284 T HN 0.298 nan 8.240 nan 0.000 0.566 285 T N 0.000 114.551 114.554 -0.004 0.000 3.816 285 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 285 T CA 0.000 62.107 62.100 0.012 0.000 1.349 285 T CB 0.000 68.868 68.868 0.000 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658