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 2awp_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIILPKLKYA LNALSPHISE ETLNFHYNKH HAGYVNKLNG LIKDTPFATK DATA SEQUENCE SLVEIMKEST GAIFNNAAQI WNHSFYWDSM GPNCGGEPHG EIKEKIQEDF DATA SEQUENCE GSFNNFKNEF SNVLCGHFGS GWGWLVLNNN NKLVILQTHD AGNPIKDNTG DATA SEQUENCE IPILTCDIWE HAYYIDYRND RPSYVKAWWN LVNWNFANEN LKKAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 I N 2.408 123.002 120.570 0.040 0.000 2.752 3 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 3 I C -0.313 175.821 176.117 0.027 0.000 1.197 3 I CA 0.984 62.312 61.300 0.046 0.000 1.432 3 I CB -0.340 37.695 38.000 0.058 0.000 1.359 3 I HN 0.315 nan 8.210 nan 0.000 0.571 4 I N 6.359 126.946 120.570 0.028 0.000 2.441 4 I HA 0.202 4.372 4.170 -0.000 0.000 0.295 4 I C -0.141 175.970 176.117 -0.009 0.000 0.994 4 I CA -1.053 60.249 61.300 0.004 0.000 1.144 4 I CB 2.048 40.054 38.000 0.009 0.000 1.314 4 I HN 0.311 nan 8.210 nan 0.000 0.445 5 L N 9.113 130.298 121.223 -0.063 0.000 2.433 5 L HA 0.360 4.700 4.340 -0.000 0.000 0.275 5 L C -2.245 174.593 176.870 -0.054 0.000 1.128 5 L CA -0.976 53.782 54.840 -0.136 0.000 0.875 5 L CB -0.293 41.595 42.059 -0.285 0.000 1.171 5 L HN 0.310 nan 8.230 nan 0.000 0.463 6 P HA 0.108 nan 4.420 nan 0.000 0.268 6 P C -0.902 176.437 177.300 0.065 0.000 1.205 6 P CA -0.295 62.831 63.100 0.043 0.000 0.771 6 P CB 0.360 32.106 31.700 0.077 0.000 0.858 7 K N 2.302 122.702 120.400 0.000 0.000 2.436 7 K HA 0.129 4.449 4.320 -0.000 0.000 0.275 7 K C 0.457 176.915 176.600 -0.237 0.000 0.999 7 K CA 0.075 56.312 56.287 -0.083 0.000 0.980 7 K CB 0.031 32.469 32.500 -0.104 0.000 0.919 7 K HN 0.462 nan 8.250 nan 0.000 0.484 8 L N 2.913 123.812 121.223 -0.541 0.000 2.483 8 L HA -0.033 4.307 4.340 -0.000 0.000 0.275 8 L C 1.542 178.042 176.870 -0.616 0.000 1.220 8 L CA 0.410 54.768 54.840 -0.804 0.000 0.833 8 L CB 0.121 41.444 42.059 -1.228 0.000 1.102 8 L HN 0.467 nan 8.230 nan 0.000 0.490 9 K N 1.944 121.932 120.400 -0.688 0.000 2.444 9 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 9 K C -0.951 175.498 176.600 -0.251 0.000 1.024 9 K CA 0.259 56.327 56.287 -0.365 0.000 1.077 9 K CB 0.056 32.445 32.500 -0.186 0.000 0.833 9 K HN 0.481 nan 8.250 nan 0.000 0.517 10 Y N -2.938 117.244 120.300 -0.196 0.000 2.705 10 Y HA 0.612 5.162 4.550 -0.000 0.000 0.332 10 Y C -0.720 175.053 175.900 -0.211 0.000 1.221 10 Y CA -2.168 55.830 58.100 -0.170 0.000 1.059 10 Y CB 0.396 38.768 38.460 -0.146 0.000 1.298 10 Y HN -0.188 nan 8.280 nan 0.000 0.459 11 A N 1.411 124.278 122.820 0.078 0.000 2.313 11 A HA 0.416 4.736 4.320 -0.000 0.000 0.261 11 A C 0.856 178.450 177.584 0.015 0.000 1.090 11 A CA -0.572 51.455 52.037 -0.017 0.000 0.807 11 A CB -0.021 18.974 19.000 -0.009 0.000 1.055 11 A HN 0.982 nan 8.150 nan 0.000 0.492 12 L N 0.669 121.853 121.223 -0.066 0.000 2.191 12 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 12 L C 2.003 178.880 176.870 0.010 0.000 1.103 12 L CA 1.553 56.359 54.840 -0.057 0.000 0.769 12 L CB -0.562 41.458 42.059 -0.065 0.000 0.908 12 L HN 0.950 nan 8.230 nan 0.000 0.438 13 N N 0.443 119.149 118.700 0.010 0.000 2.336 13 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 13 N C 1.565 177.074 175.510 -0.000 0.000 1.113 13 N CA 0.796 53.853 53.050 0.012 0.000 0.858 13 N CB 0.182 38.669 38.487 0.000 0.000 0.970 13 N HN 0.166 nan 8.380 nan 0.000 0.471 14 A N 1.199 124.017 122.820 -0.005 0.000 2.070 14 A HA 0.034 4.354 4.320 -0.000 0.000 0.220 14 A C 2.083 179.583 177.584 -0.140 0.000 1.159 14 A CA 0.636 52.626 52.037 -0.078 0.000 0.656 14 A CB -0.425 18.516 19.000 -0.098 0.000 0.800 14 A HN 0.318 nan 8.150 nan 0.000 0.453 15 L N 0.469 121.636 121.223 -0.092 0.000 2.607 15 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 15 L C 0.885 177.803 176.870 0.080 0.000 1.123 15 L CA 0.106 54.929 54.840 -0.027 0.000 0.890 15 L CB -0.312 41.752 42.059 0.008 0.000 1.103 15 L HN 0.407 nan 8.230 nan 0.000 0.468 16 S N 0.284 115.994 115.700 0.018 0.000 2.592 16 S HA 0.258 4.728 4.470 -0.000 0.000 0.271 16 S C -1.402 173.085 174.600 -0.189 0.000 1.326 16 S CA -0.984 57.194 58.200 -0.037 0.000 1.024 16 S CB 0.719 63.909 63.200 -0.017 0.000 0.921 16 S HN 0.020 nan 8.310 nan 0.000 0.527 17 P HA 0.088 nan 4.420 nan 0.000 0.253 17 P C 0.682 177.910 177.300 -0.121 0.000 1.260 17 P CA 0.319 63.298 63.100 -0.202 0.000 0.800 17 P CB -0.143 31.448 31.700 -0.181 0.000 1.162 18 H N 0.385 119.539 119.070 0.140 0.000 2.357 18 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 18 H C 1.004 176.545 175.328 0.355 0.000 1.082 18 H CA 0.879 57.062 56.048 0.225 0.000 1.342 18 H CB 0.128 29.959 29.762 0.115 0.000 1.389 18 H HN 0.232 nan 8.280 nan 0.000 0.511 19 I N 1.609 122.403 120.570 0.373 0.000 2.499 19 I HA 0.079 4.249 4.170 -0.000 0.000 0.288 19 I C 0.177 176.445 176.117 0.252 0.000 1.048 19 I CA -0.714 60.831 61.300 0.408 0.000 1.062 19 I CB 2.123 40.421 38.000 0.496 0.000 1.238 19 I HN 0.053 nan 8.210 nan 0.000 0.426 20 S N 3.555 119.379 115.700 0.208 0.000 2.589 20 S HA 0.087 4.557 4.470 -0.000 0.000 0.265 20 S C 1.019 175.712 174.600 0.155 0.000 1.342 20 S CA -0.227 58.052 58.200 0.132 0.000 1.005 20 S CB 1.414 64.666 63.200 0.088 0.000 0.909 20 S HN 0.819 nan 8.310 nan 0.000 0.555 21 E N 0.511 120.773 120.200 0.104 0.000 2.110 21 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 21 E C 1.888 178.567 176.600 0.132 0.000 0.988 21 E CA 1.392 57.848 56.400 0.094 0.000 0.804 21 E CB -0.169 29.561 29.700 0.050 0.000 0.745 21 E HN 0.888 nan 8.360 nan 0.000 0.458 22 E N -0.455 119.840 120.200 0.158 0.000 2.051 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 22 E C 1.873 178.697 176.600 0.374 0.000 0.991 22 E CA 1.700 58.246 56.400 0.245 0.000 0.799 22 E CB 0.013 29.853 29.700 0.235 0.000 0.748 22 E HN 0.193 nan 8.360 nan 0.000 0.449 23 T N 1.273 116.019 114.554 0.318 0.000 2.635 23 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 23 T C 1.774 176.770 174.700 0.494 0.000 1.040 23 T CA 1.312 63.649 62.100 0.396 0.000 1.156 23 T CB -0.250 68.841 68.868 0.370 0.000 0.863 23 T HN 0.072 nan 8.240 nan 0.000 0.430 24 L N 1.665 123.122 121.223 0.390 0.000 2.083 24 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 24 L C 2.399 179.408 176.870 0.231 0.000 1.083 24 L CA 1.299 56.316 54.840 0.295 0.000 0.752 24 L CB -0.788 41.318 42.059 0.079 0.000 0.899 24 L HN 0.205 nan 8.230 nan 0.000 0.433 25 N N -0.404 118.402 118.700 0.176 0.000 2.025 25 N HA -0.223 4.517 4.740 -0.000 0.000 0.194 25 N C 1.926 177.453 175.510 0.027 0.000 1.044 25 N CA 1.723 54.801 53.050 0.047 0.000 0.851 25 N CB -0.279 38.170 38.487 -0.062 0.000 1.036 25 N HN 0.250 nan 8.380 nan 0.000 0.422 26 F N 0.247 120.288 119.950 0.152 0.000 2.113 26 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 26 F C 2.639 178.577 175.800 0.230 0.000 1.103 26 F CA 1.340 59.408 58.000 0.112 0.000 1.248 26 F CB -0.701 38.359 39.000 0.101 0.000 0.999 26 F HN 0.322 nan 8.300 nan 0.000 0.475 27 H N -2.275 117.102 119.070 0.512 0.000 2.353 27 H HA -0.240 4.316 4.556 -0.000 0.000 0.300 27 H C 2.140 177.833 175.328 0.608 0.000 1.090 27 H CA 1.628 58.043 56.048 0.612 0.000 1.327 27 H CB -0.058 30.195 29.762 0.819 0.000 1.383 27 H HN 0.300 nan 8.280 nan 0.000 0.508 28 Y N 0.910 121.476 120.300 0.444 0.000 2.201 28 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 28 Y C 2.101 178.052 175.900 0.085 0.000 1.119 28 Y CA 1.119 59.359 58.100 0.234 0.000 1.127 28 Y CB -0.137 38.211 38.460 -0.187 0.000 1.019 28 Y HN 0.170 nan 8.280 nan 0.000 0.514 29 N N -0.058 118.627 118.700 -0.025 0.000 2.409 29 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 29 N C 1.369 176.751 175.510 -0.213 0.000 1.032 29 N CA 0.841 53.774 53.050 -0.196 0.000 0.898 29 N CB 0.084 38.493 38.487 -0.130 0.000 0.971 29 N HN 0.329 nan 8.380 nan 0.000 0.441 30 K N 0.210 120.502 120.400 -0.179 0.000 2.157 30 K HA 0.124 4.443 4.320 -0.000 0.000 0.207 30 K C 1.837 178.221 176.600 -0.360 0.000 1.030 30 K CA 0.585 56.706 56.287 -0.277 0.000 0.965 30 K CB -0.790 31.529 32.500 -0.301 0.000 0.877 30 K HN 0.215 nan 8.250 nan 0.000 0.460 31 H N 0.364 119.327 119.070 -0.179 0.000 2.256 31 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 31 H C 2.266 177.308 175.328 -0.478 0.000 1.071 31 H CA 1.761 57.550 56.048 -0.431 0.000 1.280 31 H CB -0.439 29.062 29.762 -0.435 0.000 1.370 31 H HN 0.436 nan 8.280 nan 0.000 0.490 32 H N 0.275 119.267 119.070 -0.130 0.000 2.326 32 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 32 H C 2.286 177.541 175.328 -0.121 0.000 1.081 32 H CA 0.894 56.917 56.048 -0.043 0.000 1.334 32 H CB 0.239 30.088 29.762 0.145 0.000 1.385 32 H HN 0.334 nan 8.280 nan 0.000 0.504 33 A N 0.453 123.147 122.820 -0.209 0.000 1.908 33 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 33 A C 2.619 180.097 177.584 -0.177 0.000 1.181 33 A CA 1.620 53.493 52.037 -0.273 0.000 0.627 33 A CB -1.389 17.411 19.000 -0.334 0.000 0.818 33 A HN 0.628 nan 8.150 nan 0.000 0.445 34 G N -1.549 107.115 108.800 -0.227 0.000 2.440 34 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 34 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 34 G C 1.415 176.216 174.900 -0.165 0.000 1.154 34 G CA 1.243 46.202 45.100 -0.235 0.000 0.767 34 G HN 0.532 nan 8.290 nan 0.000 0.552 35 Y N 0.702 120.981 120.300 -0.034 0.000 2.128 35 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 35 Y C 3.064 178.962 175.900 -0.004 0.000 1.154 35 Y CA 0.760 58.854 58.100 -0.009 0.000 1.149 35 Y CB -1.022 37.445 38.460 0.011 0.000 0.976 35 Y HN 0.045 nan 8.280 nan 0.000 0.505 36 V N 0.635 120.632 119.914 0.139 0.000 2.287 36 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 36 V C 2.032 178.138 176.094 0.021 0.000 1.053 36 V CA 2.155 64.490 62.300 0.058 0.000 1.027 36 V CB -0.661 31.154 31.823 -0.013 0.000 0.646 36 V HN 0.442 nan 8.190 nan 0.000 0.447 37 N N 0.281 118.973 118.700 -0.014 0.000 2.084 37 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 37 N C 1.830 177.338 175.510 -0.002 0.000 1.030 37 N CA 1.590 54.627 53.050 -0.023 0.000 0.849 37 N CB -0.406 38.049 38.487 -0.053 0.000 1.012 37 N HN 0.500 nan 8.380 nan 0.000 0.423 38 K N 0.504 120.909 120.400 0.007 0.000 2.057 38 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 38 K C 1.963 178.585 176.600 0.037 0.000 1.049 38 K CA 0.706 57.008 56.287 0.025 0.000 0.931 38 K CB -0.228 32.296 32.500 0.040 0.000 0.714 38 K HN 0.009 nan 8.250 nan 0.000 0.440 39 L N 1.698 122.950 121.223 0.049 0.000 2.046 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 39 L C 1.634 178.522 176.870 0.030 0.000 1.077 39 L CA 1.777 56.637 54.840 0.034 0.000 0.747 39 L CB -0.668 41.412 42.059 0.035 0.000 0.896 39 L HN 0.256 nan 8.230 nan 0.000 0.432 40 N N 0.101 118.819 118.700 0.031 0.000 2.104 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 40 N C 1.772 177.301 175.510 0.032 0.000 1.024 40 N CA 1.530 54.599 53.050 0.031 0.000 0.853 40 N CB -0.759 37.741 38.487 0.021 0.000 1.008 40 N HN 0.559 nan 8.380 nan 0.000 0.424 41 G N 1.327 110.142 108.800 0.025 0.000 2.418 41 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 41 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 41 G C 1.736 176.657 174.900 0.034 0.000 1.158 41 G CA 0.316 45.431 45.100 0.025 0.000 0.771 41 G HN 0.228 nan 8.290 nan 0.000 0.545 42 L N 0.638 121.882 121.223 0.035 0.000 2.093 42 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 42 L C 2.710 179.617 176.870 0.061 0.000 1.085 42 L CA 1.008 55.872 54.840 0.039 0.000 0.755 42 L CB -0.245 41.828 42.059 0.022 0.000 0.904 42 L HN 0.451 nan 8.230 nan 0.000 0.435 43 I N -3.266 117.345 120.570 0.069 0.000 3.603 43 I HA 0.032 4.202 4.170 -0.000 0.000 0.297 43 I C 1.200 177.388 176.117 0.119 0.000 1.269 43 I CA -0.195 61.181 61.300 0.126 0.000 1.361 43 I CB -0.163 37.922 38.000 0.142 0.000 1.063 43 I HN -0.003 nan 8.210 nan 0.000 0.448 44 K N 3.062 123.509 120.400 0.079 0.000 2.511 44 K HA -0.130 4.190 4.320 -0.000 0.000 0.280 44 K C -0.192 176.448 176.600 0.065 0.000 1.008 44 K CA 1.045 57.370 56.287 0.062 0.000 1.050 44 K CB 0.144 32.670 32.500 0.044 0.000 0.889 44 K HN 0.387 nan 8.250 nan 0.000 0.484 45 D N 1.030 121.464 120.400 0.056 0.000 3.099 45 D HA -0.146 4.494 4.640 -0.000 0.000 0.213 45 D C -0.175 176.159 176.300 0.057 0.000 1.121 45 D CA 1.671 55.700 54.000 0.047 0.000 0.951 45 D CB -1.489 39.336 40.800 0.041 0.000 1.102 45 D HN 0.803 nan 8.370 nan 0.000 0.423 46 T N -4.251 110.352 114.554 0.081 0.000 2.926 46 T HA 0.617 4.967 4.350 -0.000 0.000 0.289 46 T C -2.250 172.458 174.700 0.014 0.000 1.054 46 T CA -1.522 60.628 62.100 0.083 0.000 1.015 46 T CB 2.833 71.838 68.868 0.230 0.000 1.167 46 T HN -0.388 nan 8.240 nan 0.000 0.526 47 P HA 0.122 nan 4.420 nan 0.000 0.231 47 P C 0.635 177.809 177.300 -0.211 0.000 1.158 47 P CA 0.491 63.475 63.100 -0.193 0.000 0.763 47 P CB -0.231 31.285 31.700 -0.306 0.000 0.805 48 F N 0.035 120.001 119.950 0.026 0.000 2.456 48 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 48 F C 2.354 178.172 175.800 0.030 0.000 1.104 48 F CA 0.632 58.650 58.000 0.030 0.000 1.435 48 F CB -1.305 37.717 39.000 0.037 0.000 1.078 48 F HN -0.098 nan 8.300 nan 0.000 0.546 49 A N -0.198 122.727 122.820 0.175 0.000 2.076 49 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 49 A C 2.004 179.637 177.584 0.083 0.000 1.160 49 A CA 2.125 54.230 52.037 0.114 0.000 0.653 49 A CB -1.216 17.831 19.000 0.079 0.000 0.801 49 A HN 0.389 nan 8.150 nan 0.000 0.455 50 T N -3.760 110.835 114.554 0.068 0.000 3.084 50 T HA 0.337 4.687 4.350 -0.000 0.000 0.270 50 T C 0.406 175.140 174.700 0.056 0.000 1.008 50 T CA -0.390 61.739 62.100 0.049 0.000 0.900 50 T CB 0.114 68.996 68.868 0.024 0.000 1.084 50 T HN 0.337 nan 8.240 nan 0.000 0.538 51 K N 2.159 122.611 120.400 0.087 0.000 2.095 51 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 51 K C 0.383 177.046 176.600 0.105 0.000 0.977 51 K CA -0.635 55.711 56.287 0.098 0.000 0.900 51 K CB 1.325 33.912 32.500 0.144 0.000 1.060 51 K HN 0.337 nan 8.250 nan 0.000 0.449 52 S N 0.747 116.503 115.700 0.094 0.000 2.624 52 S HA 0.046 4.516 4.470 -0.000 0.000 0.263 52 S C 1.150 175.813 174.600 0.105 0.000 1.287 52 S CA -0.649 57.608 58.200 0.095 0.000 0.990 52 S CB 0.625 63.877 63.200 0.087 0.000 0.950 52 S HN 0.600 nan 8.310 nan 0.000 0.561 53 L N 2.034 123.326 121.223 0.116 0.000 2.013 53 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 53 L C 2.423 179.337 176.870 0.074 0.000 1.073 53 L CA 1.746 56.657 54.840 0.118 0.000 0.753 53 L CB -0.967 41.205 42.059 0.187 0.000 0.890 53 L HN 0.721 nan 8.230 nan 0.000 0.432 54 V N -0.457 119.496 119.914 0.064 0.000 2.343 54 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 54 V C 2.494 178.578 176.094 -0.017 0.000 1.051 54 V CA 2.080 64.353 62.300 -0.046 0.000 1.036 54 V CB -0.587 31.220 31.823 -0.028 0.000 0.654 54 V HN 0.514 nan 8.190 nan 0.000 0.451 55 E N -0.102 120.124 120.200 0.042 0.000 2.051 55 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 55 E C 2.173 178.855 176.600 0.138 0.000 0.991 55 E CA 1.614 58.059 56.400 0.075 0.000 0.799 55 E CB -0.241 29.509 29.700 0.084 0.000 0.748 55 E HN 0.550 nan 8.360 nan 0.000 0.449 56 I N 0.839 121.506 120.570 0.161 0.000 2.118 56 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 56 I C 2.715 178.868 176.117 0.060 0.000 1.070 56 I CA 1.250 62.642 61.300 0.154 0.000 1.327 56 I CB -0.264 37.773 38.000 0.062 0.000 1.034 56 I HN 0.208 nan 8.210 nan 0.000 0.405 57 M N 0.717 120.334 119.600 0.028 0.000 2.082 57 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 57 M C 2.254 178.657 176.300 0.170 0.000 1.069 57 M CA 2.005 57.336 55.300 0.051 0.000 1.102 57 M CB -0.105 32.432 32.600 -0.106 0.000 1.336 57 M HN 0.027 nan 8.290 nan 0.000 0.404 58 K N -0.440 120.000 120.400 0.066 0.000 2.155 58 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 58 K C 1.353 177.993 176.600 0.067 0.000 1.052 58 K CA 1.381 57.689 56.287 0.035 0.000 0.948 58 K CB 0.069 32.562 32.500 -0.012 0.000 0.728 58 K HN 0.512 nan 8.250 nan 0.000 0.448 59 E N 0.098 120.389 120.200 0.151 0.000 2.481 59 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 59 E C -0.079 176.697 176.600 0.294 0.000 1.027 59 E CA -0.172 56.361 56.400 0.222 0.000 0.900 59 E CB 0.871 30.753 29.700 0.302 0.000 0.993 59 E HN 0.159 nan 8.360 nan 0.000 0.482 60 S N 0.192 115.992 115.700 0.167 0.000 2.718 60 S HA 0.598 5.068 4.470 -0.000 0.000 0.300 60 S C 0.239 174.872 174.600 0.055 0.000 1.117 60 S CA -0.611 57.614 58.200 0.043 0.000 1.002 60 S CB 1.891 64.931 63.200 -0.266 0.000 1.092 60 S HN 0.074 nan 8.310 nan 0.000 0.542 61 T N -3.259 111.325 114.554 0.049 0.000 2.716 61 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 61 T C 0.873 175.637 174.700 0.107 0.000 1.052 61 T CA -0.141 61.977 62.100 0.030 0.000 1.024 61 T CB 0.583 69.449 68.868 -0.003 0.000 1.349 61 T HN 2.106 nan 8.240 nan 0.000 0.525 62 G N 0.835 109.700 108.800 0.109 0.000 2.594 62 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.297 62 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.297 62 G C 1.268 176.254 174.900 0.144 0.000 1.273 62 G CA 1.352 46.523 45.100 0.118 0.000 0.974 62 G HN 1.828 nan 8.290 nan 0.000 0.552 63 A N -0.718 122.160 122.820 0.097 0.000 1.883 63 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 63 A C 2.650 180.261 177.584 0.045 0.000 1.186 63 A CA 2.630 54.717 52.037 0.083 0.000 0.624 63 A CB -0.477 18.564 19.000 0.067 0.000 0.822 63 A HN 0.957 nan 8.150 nan 0.000 0.444 64 I N -1.905 118.662 120.570 -0.005 0.000 2.163 64 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 64 I C 2.379 178.444 176.117 -0.088 0.000 1.085 64 I CA 1.874 63.112 61.300 -0.103 0.000 1.347 64 I CB -0.410 37.411 38.000 -0.298 0.000 1.044 64 I HN 0.470 nan 8.210 nan 0.000 0.408 65 F N 2.376 122.250 119.950 -0.126 0.000 2.075 65 F HA -0.245 4.282 4.527 -0.000 0.000 0.297 65 F C 2.359 178.135 175.800 -0.039 0.000 1.113 65 F CA 1.773 59.718 58.000 -0.090 0.000 1.218 65 F CB -0.539 38.425 39.000 -0.060 0.000 0.984 65 F HN 0.051 nan 8.300 nan 0.000 0.472 66 N N 1.110 119.791 118.700 -0.032 0.000 2.060 66 N HA -0.245 4.494 4.740 -0.000 0.000 0.195 66 N C 1.594 176.978 175.510 -0.211 0.000 1.028 66 N CA 1.768 54.769 53.050 -0.081 0.000 0.861 66 N CB -0.895 37.672 38.487 0.132 0.000 1.029 66 N HN 0.449 nan 8.380 nan 0.000 0.428 67 N N 0.734 119.374 118.700 -0.100 0.000 2.106 67 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 67 N C 1.726 177.152 175.510 -0.140 0.000 1.029 67 N CA 1.182 54.203 53.050 -0.048 0.000 0.848 67 N CB -0.278 38.257 38.487 0.081 0.000 1.007 67 N HN 0.222 nan 8.380 nan 0.000 0.423 68 A N 1.434 124.149 122.820 -0.174 0.000 1.883 68 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 68 A C 2.399 179.860 177.584 -0.205 0.000 1.186 68 A CA 2.136 54.084 52.037 -0.148 0.000 0.624 68 A CB -0.864 18.041 19.000 -0.158 0.000 0.822 68 A HN 0.348 nan 8.150 nan 0.000 0.444 69 A N -1.577 120.944 122.820 -0.500 0.000 1.930 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 69 A C 2.112 179.528 177.584 -0.279 0.000 1.175 69 A CA 1.574 53.309 52.037 -0.503 0.000 0.627 69 A CB -0.426 17.922 19.000 -1.086 0.000 0.815 69 A HN 0.495 nan 8.150 nan 0.000 0.443 70 Q N -0.267 119.308 119.800 -0.375 0.000 2.167 70 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 70 Q C 2.082 178.013 176.000 -0.115 0.000 0.970 70 Q CA 1.214 56.778 55.803 -0.399 0.000 0.855 70 Q CB -0.392 27.605 28.738 -1.236 0.000 0.911 70 Q HN 0.795 nan 8.270 nan 0.000 0.438 71 I N -0.997 119.561 120.570 -0.021 0.000 2.142 71 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 71 I C 2.221 178.515 176.117 0.295 0.000 1.078 71 I CA 1.396 62.856 61.300 0.267 0.000 1.343 71 I CB -0.425 37.727 38.000 0.253 0.000 1.046 71 I HN 0.253 nan 8.210 nan 0.000 0.405 72 W N 2.330 123.652 121.300 0.036 0.000 2.355 72 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 72 W C 2.462 178.987 176.519 0.011 0.000 1.206 72 W CA 1.615 58.990 57.345 0.049 0.000 1.284 72 W CB -0.214 29.227 29.460 -0.031 0.000 1.145 72 W HN 0.079 nan 8.180 nan 0.000 0.502 73 N N -0.550 118.236 118.700 0.143 0.000 2.104 73 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 73 N C 1.279 176.512 175.510 -0.462 0.000 1.024 73 N CA 2.120 54.978 53.050 -0.319 0.000 0.853 73 N CB -1.086 36.751 38.487 -1.084 0.000 1.008 73 N HN 0.344 nan 8.380 nan 0.000 0.424 74 H N -0.073 118.800 119.070 -0.329 0.000 2.389 74 H HA 0.145 4.701 4.556 -0.000 0.000 0.299 74 H C 2.135 177.261 175.328 -0.337 0.000 1.081 74 H CA 1.357 57.135 56.048 -0.450 0.000 1.345 74 H CB -0.069 29.115 29.762 -0.964 0.000 1.393 74 H HN 0.109 nan 8.280 nan 0.000 0.520 75 S N -0.047 115.713 115.700 0.100 0.000 2.368 75 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 75 S C 1.821 176.405 174.600 -0.027 0.000 1.030 75 S CA 1.026 59.367 58.200 0.235 0.000 0.999 75 S CB -0.366 62.934 63.200 0.167 0.000 0.844 75 S HN 0.324 nan 8.310 nan 0.000 0.459 76 F N 0.936 120.685 119.950 -0.334 0.000 2.171 76 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 76 F C 2.108 177.866 175.800 -0.070 0.000 1.090 76 F CA 1.071 58.921 58.000 -0.251 0.000 1.293 76 F CB -0.415 38.319 39.000 -0.444 0.000 1.013 76 F HN 0.243 nan 8.300 nan 0.000 0.486 77 Y N -0.694 119.504 120.300 -0.170 0.000 2.114 77 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 77 Y C 1.981 177.769 175.900 -0.188 0.000 1.143 77 Y CA 1.707 59.685 58.100 -0.204 0.000 1.135 77 Y CB -1.182 37.072 38.460 -0.345 0.000 0.980 77 Y HN 0.140 nan 8.280 nan 0.000 0.499 78 W N 0.802 122.040 121.300 -0.103 0.000 2.338 78 W HA -0.208 4.452 4.660 -0.000 0.000 0.304 78 W C 2.007 178.365 176.519 -0.269 0.000 1.212 78 W CA 0.786 58.010 57.345 -0.202 0.000 1.264 78 W CB -0.342 29.029 29.460 -0.148 0.000 1.142 78 W HN 0.055 nan 8.180 nan 0.000 0.512 79 D N -0.306 119.913 120.400 -0.302 0.000 2.264 79 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 79 D C 1.907 177.590 176.300 -1.027 0.000 0.966 79 D CA 1.157 54.637 54.000 -0.868 0.000 0.864 79 D CB -0.565 39.289 40.800 -1.576 0.000 0.933 79 D HN -0.003 nan 8.370 nan 0.000 0.499 80 S N -0.332 115.020 115.700 -0.581 0.000 2.603 80 S HA 0.076 4.546 4.470 -0.000 0.000 0.229 80 S C 0.941 175.417 174.600 -0.206 0.000 0.972 80 S CA 0.396 58.495 58.200 -0.169 0.000 0.935 80 S CB 0.159 63.404 63.200 0.074 0.000 0.769 80 S HN 0.229 nan 8.310 nan 0.000 0.536 81 M N -0.470 118.993 119.600 -0.227 0.000 2.727 81 M HA 0.657 5.137 4.480 -0.000 0.000 0.300 81 M C -0.010 176.121 176.300 -0.283 0.000 1.246 81 M CA -0.660 54.455 55.300 -0.309 0.000 0.835 81 M CB 2.472 34.910 32.600 -0.270 0.000 1.755 81 M HN 0.130 nan 8.290 nan 0.000 0.473 82 G N 0.534 109.073 108.800 -0.434 0.000 2.489 82 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 82 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 82 G C -3.422 171.212 174.900 -0.443 0.000 1.487 82 G CA -0.759 44.019 45.100 -0.537 0.000 0.795 82 G HN 0.355 nan 8.290 nan 0.000 0.513 83 P HA 0.154 nan 4.420 nan 0.000 0.272 83 P C -0.118 177.105 177.300 -0.130 0.000 1.240 83 P CA 0.064 63.036 63.100 -0.213 0.000 0.791 83 P CB 0.524 32.132 31.700 -0.153 0.000 0.978 84 N N -2.679 115.975 118.700 -0.077 0.000 2.741 84 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 84 N C 0.070 175.561 175.510 -0.032 0.000 1.112 84 N CA 0.759 53.785 53.050 -0.041 0.000 0.750 84 N CB -2.349 36.121 38.487 -0.029 0.000 1.119 84 N HN 0.419 nan 8.380 nan 0.000 0.561 85 C N -1.100 118.155 119.300 -0.073 0.000 3.319 85 C HA 0.895 5.355 4.460 -0.000 0.000 0.344 85 C C 1.665 176.614 174.990 -0.067 0.000 3.068 85 C CA 0.526 59.503 59.018 -0.068 0.000 1.790 85 C CB 0.686 28.311 27.740 -0.191 0.000 3.186 85 C HN 0.835 nan 8.230 nan 0.000 0.483 86 G N -0.442 108.266 108.800 -0.152 0.000 2.693 86 G HA2 0.376 4.336 3.960 -0.000 0.000 0.226 86 G HA3 0.376 4.336 3.960 -0.000 0.000 0.226 86 G C 0.471 175.515 174.900 0.240 0.000 1.354 86 G CA 0.061 45.115 45.100 -0.076 0.000 0.873 86 G HN 2.614 nan 8.290 nan 0.000 0.562 87 G N -1.005 107.943 108.800 0.246 0.000 2.581 87 G HA2 0.008 3.968 3.960 -0.000 0.000 0.291 87 G HA3 0.008 3.968 3.960 -0.000 0.000 0.291 87 G C 0.226 175.252 174.900 0.211 0.000 1.277 87 G CA 0.950 46.197 45.100 0.246 0.000 0.959 87 G HN 1.628 nan 8.290 nan 0.000 0.554 88 E N 2.625 122.799 120.200 -0.044 0.000 2.414 88 E HA 0.244 4.594 4.350 -0.000 0.000 0.263 88 E C -1.567 174.581 176.600 -0.753 0.000 1.000 88 E CA -0.821 55.304 56.400 -0.458 0.000 0.914 88 E CB 0.529 30.081 29.700 -0.248 0.000 0.948 88 E HN 0.412 nan 8.360 nan 0.000 0.444 89 P HA 0.056 nan 4.420 nan 0.000 0.272 89 P C -0.687 176.076 177.300 -0.896 0.000 1.230 89 P CA 0.173 62.028 63.100 -2.074 0.000 0.788 89 P CB 0.485 31.020 31.700 -1.942 0.000 0.949 90 H N -2.356 116.366 119.070 -0.580 0.000 3.016 90 H HA 0.667 5.223 4.556 -0.000 0.000 0.362 90 H C 0.414 175.648 175.328 -0.156 0.000 1.233 90 H CA -0.395 55.490 56.048 -0.271 0.000 1.124 90 H CB 0.780 30.449 29.762 -0.155 0.000 1.850 90 H HN 0.836 nan 8.280 nan 0.000 0.549 91 G N 0.904 109.724 108.800 0.034 0.000 2.562 91 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.250 91 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.250 91 G C 0.701 175.574 174.900 -0.046 0.000 1.269 91 G CA 0.359 45.474 45.100 0.026 0.000 0.919 91 G HN 0.695 nan 8.290 nan 0.000 0.574 92 E N -0.682 119.503 120.200 -0.025 0.000 2.118 92 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 92 E C 2.599 179.165 176.600 -0.058 0.000 0.992 92 E CA 1.463 57.844 56.400 -0.031 0.000 0.804 92 E CB -0.136 29.558 29.700 -0.009 0.000 0.741 92 E HN 0.498 nan 8.360 nan 0.000 0.458 93 I N 1.705 122.228 120.570 -0.079 0.000 2.361 93 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 93 I C 2.296 178.301 176.117 -0.188 0.000 1.133 93 I CA 1.363 62.608 61.300 -0.092 0.000 1.413 93 I CB -0.173 37.813 38.000 -0.022 0.000 1.073 93 I HN -0.036 nan 8.210 nan 0.000 0.424 94 K N 0.220 120.459 120.400 -0.268 0.000 2.002 94 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 94 K C 1.949 178.465 176.600 -0.141 0.000 1.048 94 K CA 1.600 57.713 56.287 -0.290 0.000 0.930 94 K CB -0.132 32.193 32.500 -0.292 0.000 0.714 94 K HN 0.212 nan 8.250 nan 0.000 0.438 95 E N 1.056 121.198 120.200 -0.096 0.000 2.058 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 95 E C 1.972 178.551 176.600 -0.034 0.000 0.997 95 E CA 1.306 57.675 56.400 -0.052 0.000 0.801 95 E CB -0.184 29.492 29.700 -0.040 0.000 0.746 95 E HN 0.210 nan 8.360 nan 0.000 0.450 96 K N 0.825 121.202 120.400 -0.038 0.000 2.057 96 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 96 K C 2.141 178.745 176.600 0.007 0.000 1.050 96 K CA 0.674 56.948 56.287 -0.022 0.000 0.935 96 K CB -0.351 32.138 32.500 -0.018 0.000 0.715 96 K HN 0.052 nan 8.250 nan 0.000 0.439 97 I N 0.652 121.234 120.570 0.020 0.000 2.208 97 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 97 I C 2.322 178.548 176.117 0.182 0.000 1.097 97 I CA 1.407 62.797 61.300 0.150 0.000 1.363 97 I CB -0.216 37.786 38.000 0.004 0.000 1.051 97 I HN 0.317 nan 8.210 nan 0.000 0.413 98 Q N 0.095 119.942 119.800 0.078 0.000 2.124 98 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 98 Q C 2.169 178.198 176.000 0.049 0.000 0.977 98 Q CA 1.676 57.523 55.803 0.073 0.000 0.850 98 Q CB -0.144 28.613 28.738 0.030 0.000 0.901 98 Q HN 0.494 nan 8.270 nan 0.000 0.429 99 E N 0.379 120.585 120.200 0.011 0.000 2.047 99 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 99 E C 0.917 177.479 176.600 -0.063 0.000 0.987 99 E CA 1.303 57.690 56.400 -0.022 0.000 0.799 99 E CB 0.241 29.921 29.700 -0.034 0.000 0.752 99 E HN 0.298 nan 8.360 nan 0.000 0.449 100 D N -1.226 119.099 120.400 -0.124 0.000 2.327 100 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 100 D C 0.884 176.862 176.300 -0.536 0.000 0.989 100 D CA 0.555 54.339 54.000 -0.361 0.000 0.873 100 D CB 0.171 40.659 40.800 -0.519 0.000 0.955 100 D HN 0.214 nan 8.370 nan 0.000 0.515 101 F N -0.772 119.215 119.950 0.061 0.000 2.706 101 F HA 0.330 4.857 4.527 -0.000 0.000 0.308 101 F C 1.976 177.825 175.800 0.082 0.000 1.095 101 F CA 0.238 58.301 58.000 0.106 0.000 1.244 101 F CB 0.915 40.032 39.000 0.194 0.000 1.063 101 F HN 0.028 nan 8.300 nan 0.000 0.582 102 G N 0.521 109.426 108.800 0.175 0.000 2.579 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 102 G C 0.373 175.347 174.900 0.123 0.000 1.201 102 G CA 0.281 45.451 45.100 0.117 0.000 0.710 102 G HN 0.740 nan 8.290 nan 0.000 0.516 103 S N -1.239 114.563 115.700 0.170 0.000 2.625 103 S HA 0.653 5.123 4.470 -0.000 0.000 0.271 103 S C 0.319 175.048 174.600 0.216 0.000 1.161 103 S CA 0.338 58.630 58.200 0.153 0.000 0.820 103 S CB 1.324 64.582 63.200 0.096 0.000 1.137 103 S HN 1.297 nan 8.310 nan 0.000 0.470 104 F N 2.226 122.205 119.950 0.048 0.000 2.134 104 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 104 F C 2.239 178.057 175.800 0.030 0.000 1.097 104 F CA 2.265 60.298 58.000 0.055 0.000 1.264 104 F CB -0.587 38.393 39.000 -0.034 0.000 1.001 104 F HN 0.855 nan 8.300 nan 0.000 0.479 105 N N 0.321 118.903 118.700 -0.197 0.000 2.104 105 N HA -0.250 4.490 4.740 -0.000 0.000 0.190 105 N C 1.520 176.866 175.510 -0.274 0.000 1.024 105 N CA 1.606 54.458 53.050 -0.330 0.000 0.853 105 N CB -0.297 38.106 38.487 -0.141 0.000 1.008 105 N HN 0.295 nan 8.380 nan 0.000 0.424 106 N N 0.668 119.314 118.700 -0.090 0.000 2.043 106 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 106 N C 1.551 177.036 175.510 -0.042 0.000 1.037 106 N CA 0.859 53.903 53.050 -0.010 0.000 0.851 106 N CB -0.983 37.574 38.487 0.116 0.000 1.027 106 N HN 0.293 nan 8.380 nan 0.000 0.422 107 F N 2.276 122.108 119.950 -0.197 0.000 2.043 107 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 107 F C 2.327 177.935 175.800 -0.319 0.000 1.121 107 F CA 1.835 59.575 58.000 -0.435 0.000 1.199 107 F CB -0.535 38.170 39.000 -0.491 0.000 0.968 107 F HN -0.029 nan 8.300 nan 0.000 0.478 108 K N 0.164 120.057 120.400 -0.846 0.000 2.020 108 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 108 K C 1.948 178.140 176.600 -0.681 0.000 1.050 108 K CA 2.036 57.593 56.287 -1.216 0.000 0.929 108 K CB -0.350 31.121 32.500 -1.716 0.000 0.714 108 K HN 0.293 nan 8.250 nan 0.000 0.443 109 N N 0.866 119.280 118.700 -0.478 0.000 2.084 109 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 109 N C 1.757 177.179 175.510 -0.147 0.000 1.030 109 N CA 1.483 54.378 53.050 -0.259 0.000 0.849 109 N CB -0.373 38.003 38.487 -0.186 0.000 1.012 109 N HN 0.333 nan 8.380 nan 0.000 0.423 110 E N 0.357 120.480 120.200 -0.129 0.000 2.072 110 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 110 E C 1.715 178.327 176.600 0.019 0.000 0.985 110 E CA 0.645 57.032 56.400 -0.022 0.000 0.801 110 E CB -0.478 29.258 29.700 0.060 0.000 0.750 110 E HN 0.211 nan 8.360 nan 0.000 0.452 111 F N 0.891 120.666 119.950 -0.292 0.000 2.126 111 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 111 F C 2.364 178.144 175.800 -0.034 0.000 1.096 111 F CA 1.629 59.512 58.000 -0.195 0.000 1.255 111 F CB -0.756 38.019 39.000 -0.376 0.000 0.997 111 F HN -0.009 nan 8.300 nan 0.000 0.479 112 S N 0.444 116.183 115.700 0.065 0.000 2.370 112 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 112 S C 1.770 176.316 174.600 -0.090 0.000 1.033 112 S CA 1.417 59.622 58.200 0.009 0.000 1.011 112 S CB -0.495 62.749 63.200 0.073 0.000 0.852 112 S HN 0.416 nan 8.310 nan 0.000 0.457 113 N N 1.274 119.938 118.700 -0.061 0.000 2.069 113 N HA -0.067 4.673 4.740 -0.000 0.000 0.191 113 N C 1.742 177.220 175.510 -0.054 0.000 1.031 113 N CA 1.007 54.030 53.050 -0.046 0.000 0.852 113 N CB -0.903 37.574 38.487 -0.016 0.000 1.018 113 N HN 0.193 nan 8.380 nan 0.000 0.423 114 V N 1.543 121.422 119.914 -0.058 0.000 2.255 114 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 114 V C 2.378 178.395 176.094 -0.128 0.000 1.051 114 V CA 1.283 63.557 62.300 -0.043 0.000 1.018 114 V CB -0.583 31.256 31.823 0.027 0.000 0.641 114 V HN 0.247 nan 8.190 nan 0.000 0.445 115 L N -0.816 120.211 121.223 -0.327 0.000 2.079 115 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 115 L C 2.511 179.257 176.870 -0.207 0.000 1.081 115 L CA 1.627 56.239 54.840 -0.380 0.000 0.752 115 L CB -0.658 41.029 42.059 -0.620 0.000 0.896 115 L HN 0.407 nan 8.230 nan 0.000 0.433 116 C N -0.498 118.708 119.300 -0.157 0.000 2.464 116 C HA 0.038 4.498 4.460 -0.000 0.000 0.278 116 C C 2.627 177.594 174.990 -0.038 0.000 1.375 116 C CA 0.609 59.564 59.018 -0.105 0.000 1.761 116 C CB -1.302 26.383 27.740 -0.091 0.000 1.944 116 C HN 0.678 nan 8.230 nan 0.000 0.509 117 G N -1.458 107.335 108.800 -0.012 0.000 2.777 117 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.211 117 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.211 117 G C 0.256 175.196 174.900 0.066 0.000 1.149 117 G CA 0.046 45.160 45.100 0.023 0.000 0.785 117 G HN 0.675 nan 8.290 nan 0.000 0.536 118 H N -0.229 118.838 119.070 -0.006 0.000 2.767 118 H HA 0.369 4.925 4.556 -0.000 0.000 0.316 118 H C -0.882 174.487 175.328 0.069 0.000 1.059 118 H CA -0.803 55.266 56.048 0.035 0.000 1.461 118 H CB 0.335 30.096 29.762 -0.002 0.000 1.475 118 H HN -0.018 nan 8.280 nan 0.000 0.531 119 F N 5.736 125.469 119.950 -0.361 0.000 2.420 119 F HA 0.413 4.940 4.527 -0.000 0.000 0.352 119 F C 0.925 176.675 175.800 -0.082 0.000 1.108 119 F CA 1.026 58.911 58.000 -0.192 0.000 1.162 119 F CB 0.015 38.895 39.000 -0.201 0.000 1.118 119 F HN 0.929 nan 8.300 nan 0.000 0.510 120 G N 3.402 111.744 108.800 -0.764 0.000 2.593 120 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.237 120 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.237 120 G C -0.811 173.860 174.900 -0.383 0.000 1.312 120 G CA -0.473 44.284 45.100 -0.571 0.000 0.896 120 G HN 0.865 nan 8.290 nan 0.000 0.574 121 S N 0.588 115.886 115.700 -0.669 0.000 2.545 121 S HA 0.742 5.212 4.470 -0.000 0.000 0.275 121 S C 0.823 174.939 174.600 -0.808 0.000 1.299 121 S CA 0.877 58.374 58.200 -1.171 0.000 1.048 121 S CB 1.132 62.986 63.200 -2.245 0.000 0.938 121 S HN 2.154 nan 8.310 nan 0.000 0.496 122 G N 1.085 109.463 108.800 -0.703 0.000 2.364 122 G HA2 0.498 4.458 3.960 -0.000 0.000 0.286 122 G HA3 0.498 4.458 3.960 -0.000 0.000 0.286 122 G C -2.577 171.987 174.900 -0.560 0.000 1.241 122 G CA -0.839 44.029 45.100 -0.386 0.000 0.887 122 G HN 0.578 nan 8.290 nan 0.000 0.484 123 W N -0.498 120.593 121.300 -0.348 0.000 3.256 123 W HA 0.624 5.284 4.660 -0.000 0.000 0.324 123 W C 0.213 176.481 176.519 -0.418 0.000 1.196 123 W CA -0.246 56.859 57.345 -0.400 0.000 1.206 123 W CB 2.165 31.410 29.460 -0.359 0.000 1.385 123 W HN 0.891 nan 8.180 nan 0.000 0.522 124 G N 0.983 109.599 108.800 -0.308 0.000 2.389 124 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 124 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 124 G C -1.965 172.914 174.900 -0.035 0.000 1.137 124 G CA -0.478 44.524 45.100 -0.163 0.000 0.870 124 G HN 0.436 nan 8.290 nan 0.000 0.496 125 W N 0.755 122.380 121.300 0.542 0.000 2.915 125 W HA 0.530 5.190 4.660 -0.000 0.000 0.337 125 W C -0.794 175.953 176.519 0.380 0.000 1.102 125 W CA -0.914 56.706 57.345 0.458 0.000 1.224 125 W CB 2.233 31.863 29.460 0.284 0.000 1.416 125 W HN 0.414 nan 8.180 nan 0.000 0.503 126 L N 5.011 126.508 121.223 0.457 0.000 2.272 126 L HA 0.798 5.138 4.340 -0.000 0.000 0.289 126 L C -0.451 176.639 176.870 0.367 0.000 1.032 126 L CA -0.829 54.203 54.840 0.319 0.000 0.810 126 L CB 0.631 42.786 42.059 0.160 0.000 1.205 126 L HN 0.332 nan 8.230 nan 0.000 0.422 127 V N 3.368 123.461 119.914 0.298 0.000 3.040 127 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 127 V C -1.328 174.854 176.094 0.147 0.000 1.115 127 V CA -1.025 61.398 62.300 0.204 0.000 0.998 127 V CB 1.991 33.890 31.823 0.126 0.000 1.042 127 V HN 0.749 nan 8.190 nan 0.000 0.433 128 L N 4.262 125.542 121.223 0.095 0.000 2.287 128 L HA 0.615 4.955 4.340 -0.000 0.000 0.287 128 L C 0.082 176.972 176.870 0.034 0.000 1.022 128 L CA 0.048 54.923 54.840 0.060 0.000 0.814 128 L CB 1.106 43.193 42.059 0.046 0.000 1.217 128 L HN 1.105 nan 8.230 nan 0.000 0.420 129 N N 2.487 121.202 118.700 0.025 0.000 2.418 129 N HA 0.088 4.828 4.740 -0.000 0.000 0.283 129 N C 0.568 176.078 175.510 -0.001 0.000 1.267 129 N CA 0.264 53.319 53.050 0.009 0.000 0.975 129 N CB -0.049 38.445 38.487 0.012 0.000 1.167 129 N HN 0.660 nan 8.380 nan 0.000 0.581 130 N N -1.235 117.460 118.700 -0.007 0.000 2.381 130 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 130 N C -0.086 175.419 175.510 -0.008 0.000 1.025 130 N CA 0.920 53.964 53.050 -0.009 0.000 0.888 130 N CB -0.542 37.937 38.487 -0.013 0.000 0.965 130 N HN 0.609 nan 8.380 nan 0.000 0.438 131 N N 0.238 118.933 118.700 -0.009 0.000 2.362 131 N HA 0.074 4.814 4.740 -0.000 0.000 0.204 131 N C -0.583 174.919 175.510 -0.014 0.000 1.166 131 N CA -0.235 52.808 53.050 -0.012 0.000 0.831 131 N CB 0.016 38.495 38.487 -0.014 0.000 1.008 131 N HN 0.146 nan 8.380 nan 0.000 0.472 132 N N 0.883 119.577 118.700 -0.010 0.000 2.721 132 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 132 N C -0.678 174.820 175.510 -0.019 0.000 1.072 132 N CA 1.061 54.105 53.050 -0.009 0.000 0.710 132 N CB -0.821 37.660 38.487 -0.009 0.000 0.993 132 N HN 0.521 nan 8.380 nan 0.000 0.547 133 K N 0.643 121.029 120.400 -0.024 0.000 2.244 133 K HA 0.404 4.724 4.320 -0.000 0.000 0.260 133 K C 0.068 176.648 176.600 -0.033 0.000 0.951 133 K CA -0.622 55.635 56.287 -0.050 0.000 0.826 133 K CB 0.969 33.430 32.500 -0.064 0.000 1.108 133 K HN 0.070 nan 8.250 nan 0.000 0.433 134 L N 4.465 125.655 121.223 -0.055 0.000 2.453 134 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 134 L C -0.005 176.877 176.870 0.019 0.000 1.182 134 L CA -0.284 54.571 54.840 0.025 0.000 0.858 134 L CB 0.730 42.846 42.059 0.096 0.000 1.120 134 L HN 0.437 nan 8.230 nan 0.000 0.474 135 V N 1.488 121.532 119.914 0.218 0.000 3.049 135 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 135 V C -0.499 175.867 176.094 0.454 0.000 1.148 135 V CA -0.864 61.618 62.300 0.303 0.000 0.990 135 V CB 2.127 34.053 31.823 0.172 0.000 1.039 135 V HN 0.512 nan 8.190 nan 0.000 0.430 136 I N 3.870 124.753 120.570 0.522 0.000 2.342 136 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 136 I C -0.336 176.034 176.117 0.422 0.000 1.010 136 I CA -0.178 61.431 61.300 0.515 0.000 1.308 136 I CB 1.166 39.503 38.000 0.561 0.000 1.400 136 I HN 0.487 nan 8.210 nan 0.000 0.488 137 L N 6.514 128.016 121.223 0.464 0.000 2.319 137 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 137 L C -0.493 176.676 176.870 0.499 0.000 1.011 137 L CA -0.823 54.260 54.840 0.405 0.000 0.818 137 L CB 1.821 44.059 42.059 0.299 0.000 1.316 137 L HN 0.565 nan 8.230 nan 0.000 0.432 138 Q N 0.118 120.161 119.800 0.405 0.000 2.394 138 Q HA 0.748 5.088 4.340 -0.000 0.000 0.273 138 Q C -1.172 175.078 176.000 0.416 0.000 1.089 138 Q CA -0.779 55.266 55.803 0.403 0.000 0.812 138 Q CB 2.481 31.410 28.738 0.319 0.000 1.353 138 Q HN 0.680 nan 8.270 nan 0.000 0.438 139 T N -1.717 113.110 114.554 0.455 0.000 2.901 139 T HA 0.449 4.799 4.350 -0.000 0.000 0.293 139 T C -1.141 173.816 174.700 0.427 0.000 1.084 139 T CA -0.689 61.679 62.100 0.447 0.000 1.008 139 T CB 1.607 70.758 68.868 0.472 0.000 1.170 139 T HN 0.703 nan 8.240 nan 0.000 0.509 140 H N 0.533 119.813 119.070 0.350 0.000 2.499 140 H HA 0.495 5.051 4.556 -0.000 0.000 0.340 140 H C 0.459 175.994 175.328 0.346 0.000 1.148 140 H CA 0.608 56.865 56.048 0.348 0.000 1.215 140 H CB 0.649 30.592 29.762 0.302 0.000 1.529 140 H HN 0.914 nan 8.280 nan 0.000 0.510 141 D N 2.014 122.344 120.400 -0.116 0.000 3.996 141 D HA -0.313 4.327 4.640 -0.000 0.000 0.140 141 D C 0.799 177.502 176.300 0.672 0.000 0.829 141 D CA 2.238 56.316 54.000 0.131 0.000 1.111 141 D CB -1.246 39.590 40.800 0.059 0.000 0.516 141 D HN 0.605 nan 8.370 nan 0.000 0.517 142 A N 1.566 124.695 122.820 0.515 0.000 2.308 142 A HA 0.487 4.807 4.320 -0.000 0.000 0.217 142 A C 1.247 179.000 177.584 0.282 0.000 1.216 142 A CA 1.117 53.358 52.037 0.341 0.000 0.864 142 A CB -0.262 18.765 19.000 0.044 0.000 0.902 142 A HN 0.561 nan 8.150 nan 0.000 0.499 143 G N 0.958 110.019 108.800 0.435 0.000 2.474 143 G HA2 0.327 4.287 3.960 -0.000 0.000 0.233 143 G HA3 0.327 4.287 3.960 -0.000 0.000 0.233 143 G C -0.212 174.798 174.900 0.183 0.000 1.278 143 G CA 0.491 45.810 45.100 0.364 0.000 0.861 143 G HN 0.803 nan 8.290 nan 0.000 0.567 144 N N 0.231 118.918 118.700 -0.021 0.000 2.823 144 N HA 0.411 5.151 4.740 -0.000 0.000 0.251 144 N C -2.696 172.466 175.510 -0.580 0.000 1.392 144 N CA -1.823 50.940 53.050 -0.478 0.000 0.864 144 N CB 1.495 39.636 38.487 -0.578 0.000 1.481 144 N HN 0.048 nan 8.380 nan 0.000 0.508 145 P HA 0.091 nan 4.420 nan 0.000 0.222 145 P C 0.930 177.973 177.300 -0.429 0.000 1.147 145 P CA 0.869 63.628 63.100 -0.568 0.000 0.790 145 P CB 0.234 31.581 31.700 -0.587 0.000 0.780 146 I N -0.571 119.680 120.570 -0.532 0.000 2.202 146 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 146 I C 2.375 178.312 176.117 -0.300 0.000 1.091 146 I CA 1.315 62.352 61.300 -0.439 0.000 1.368 146 I CB -0.465 37.142 38.000 -0.654 0.000 1.058 146 I HN -0.128 nan 8.210 nan 0.000 0.410 147 K N 1.324 121.566 120.400 -0.262 0.000 2.063 147 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 147 K C 1.416 177.919 176.600 -0.162 0.000 1.048 147 K CA 1.794 57.993 56.287 -0.147 0.000 0.928 147 K CB -0.255 32.230 32.500 -0.026 0.000 0.713 147 K HN 0.228 nan 8.250 nan 0.000 0.442 148 D N 0.232 120.526 120.400 -0.176 0.000 2.348 148 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 148 D C -0.317 175.909 176.300 -0.122 0.000 0.998 148 D CA 0.321 54.238 54.000 -0.138 0.000 0.873 148 D CB 0.024 40.749 40.800 -0.126 0.000 0.925 148 D HN 0.245 nan 8.370 nan 0.000 0.524 149 N N 0.279 118.893 118.700 -0.143 0.000 2.754 149 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 149 N C 0.488 175.941 175.510 -0.095 0.000 1.093 149 N CA 1.172 54.154 53.050 -0.115 0.000 0.699 149 N CB -2.079 36.357 38.487 -0.086 0.000 1.016 149 N HN 0.355 nan 8.380 nan 0.000 0.552 150 T N -3.077 111.409 114.554 -0.114 0.000 3.069 150 T HA 0.506 4.856 4.350 -0.000 0.000 0.252 150 T C 0.973 175.634 174.700 -0.065 0.000 1.053 150 T CA 0.461 62.515 62.100 -0.077 0.000 0.964 150 T CB 1.230 70.056 68.868 -0.069 0.000 1.005 150 T HN 0.775 nan 8.240 nan 0.000 0.532 151 G N 0.820 109.566 108.800 -0.090 0.000 2.359 151 G HA2 0.306 4.266 3.960 -0.000 0.000 0.314 151 G HA3 0.306 4.266 3.960 -0.000 0.000 0.314 151 G C -1.697 173.154 174.900 -0.082 0.000 1.364 151 G CA -1.201 43.864 45.100 -0.057 0.000 0.978 151 G HN 0.331 nan 8.290 nan 0.000 0.615 152 I N 2.153 122.703 120.570 -0.032 0.000 2.312 152 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 152 I C -1.988 174.148 176.117 0.030 0.000 1.031 152 I CA -1.862 59.425 61.300 -0.021 0.000 1.293 152 I CB 1.858 39.866 38.000 0.012 0.000 1.403 152 I HN 0.118 nan 8.210 nan 0.000 0.484 153 P HA 0.047 nan 4.420 nan 0.000 0.266 153 P C 0.190 177.704 177.300 0.357 0.000 1.195 153 P CA 0.131 63.300 63.100 0.116 0.000 0.768 153 P CB 0.933 32.506 31.700 -0.212 0.000 0.838 154 I N 1.510 122.379 120.570 0.498 0.000 3.673 154 I HA 0.244 4.414 4.170 -0.000 0.000 0.281 154 I C 0.754 177.133 176.117 0.437 0.000 1.182 154 I CA 0.814 62.343 61.300 0.382 0.000 1.391 154 I CB -0.397 37.737 38.000 0.223 0.000 1.383 154 I HN 0.259 nan 8.210 nan 0.000 0.456 155 L N -0.689 120.877 121.223 0.572 0.000 2.415 155 L HA 0.542 4.882 4.340 -0.000 0.000 0.256 155 L C -0.383 176.884 176.870 0.661 0.000 1.010 155 L CA -0.215 54.945 54.840 0.534 0.000 0.826 155 L CB 2.622 44.893 42.059 0.352 0.000 1.405 155 L HN -0.122 nan 8.230 nan 0.000 0.410 156 T N -0.322 114.533 114.554 0.501 0.000 2.896 156 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 156 T C -1.901 172.863 174.700 0.108 0.000 1.108 156 T CA -0.363 61.819 62.100 0.137 0.000 1.004 156 T CB 1.682 70.310 68.868 -0.400 0.000 1.159 156 T HN 0.680 nan 8.240 nan 0.000 0.499 157 C N 3.466 122.638 119.300 -0.213 0.000 2.446 157 C HA 0.626 5.086 4.460 -0.000 0.000 0.329 157 C C -0.678 174.000 174.990 -0.521 0.000 1.166 157 C CA -0.793 57.929 59.018 -0.493 0.000 1.341 157 C CB 0.480 27.364 27.740 -1.427 0.000 1.970 157 C HN 0.971 nan 8.230 nan 0.000 0.452 158 D N 3.468 123.377 120.400 -0.817 0.000 2.383 158 D HA 0.302 4.942 4.640 -0.000 0.000 0.252 158 D C 0.692 176.562 176.300 -0.715 0.000 1.166 158 D CA -0.126 53.042 54.000 -1.386 0.000 0.879 158 D CB 0.737 40.301 40.800 -2.060 0.000 1.164 158 D HN 0.576 nan 8.370 nan 0.000 0.462 159 I N 0.345 120.527 120.570 -0.647 0.000 4.009 159 I HA 0.389 4.559 4.170 -0.000 0.000 0.331 159 I C -0.184 175.788 176.117 -0.242 0.000 1.462 159 I CA -0.981 60.141 61.300 -0.296 0.000 1.117 159 I CB -0.643 37.215 38.000 -0.237 0.000 1.091 159 I HN 0.107 nan 8.210 nan 0.000 0.410 160 W N 2.838 123.683 121.300 -0.757 0.000 2.293 160 W HA 0.075 4.735 4.660 0.000 0.000 0.342 160 W C 1.663 177.671 176.519 -0.853 0.000 1.274 160 W CA 0.413 57.275 57.345 -0.804 0.000 1.290 160 W CB 0.317 29.074 29.460 -1.171 0.000 1.176 160 W HN 0.239 nan 8.180 nan 0.000 0.570 161 E N 0.678 120.520 120.200 -0.596 0.000 2.118 161 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 161 E C 2.061 178.172 176.600 -0.816 0.000 0.992 161 E CA 1.778 57.652 56.400 -0.876 0.000 0.804 161 E CB -0.366 28.977 29.700 -0.595 0.000 0.741 161 E HN 0.671 nan 8.360 nan 0.000 0.458 162 H N -0.299 118.501 119.070 -0.450 0.000 2.489 162 H HA 0.043 4.599 4.556 -0.000 0.000 0.295 162 H C 1.895 176.915 175.328 -0.513 0.000 1.082 162 H CA 0.871 56.660 56.048 -0.431 0.000 1.295 162 H CB -0.112 29.336 29.762 -0.523 0.000 1.380 162 H HN 0.127 nan 8.280 nan 0.000 0.548 163 A N 1.285 123.745 122.820 -0.601 0.000 2.019 163 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 163 A C 1.738 179.204 177.584 -0.196 0.000 1.164 163 A CA 1.540 53.363 52.037 -0.357 0.000 0.644 163 A CB -0.731 18.055 19.000 -0.356 0.000 0.805 163 A HN 0.799 nan 8.150 nan 0.000 0.449 164 Y N -7.355 112.742 120.300 -0.338 0.000 2.476 164 Y HA 0.383 4.933 4.550 -0.000 0.000 0.261 164 Y C 1.618 177.533 175.900 0.025 0.000 1.077 164 Y CA -0.450 57.525 58.100 -0.208 0.000 1.240 164 Y CB -0.240 37.843 38.460 -0.630 0.000 1.317 164 Y HN 0.030 nan 8.280 nan 0.000 0.540 165 Y N 1.691 121.774 120.300 -0.363 0.000 2.274 165 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 165 Y C 1.982 177.840 175.900 -0.069 0.000 1.145 165 Y CA 1.901 59.869 58.100 -0.220 0.000 1.203 165 Y CB -0.158 38.110 38.460 -0.319 0.000 0.984 165 Y HN 0.216 nan 8.280 nan 0.000 0.533 166 I N -0.493 120.084 120.570 0.012 0.000 2.315 166 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 166 I C 1.511 177.578 176.117 -0.082 0.000 1.117 166 I CA 1.524 62.807 61.300 -0.028 0.000 1.404 166 I CB -0.201 37.795 38.000 -0.007 0.000 1.071 166 I HN 0.154 nan 8.210 nan 0.000 0.419 167 D N -0.803 119.546 120.400 -0.084 0.000 2.324 167 D HA -0.025 4.615 4.640 -0.000 0.000 0.212 167 D C 1.204 177.177 176.300 -0.546 0.000 0.984 167 D CA 1.198 55.008 54.000 -0.317 0.000 0.885 167 D CB 0.266 40.853 40.800 -0.355 0.000 0.996 167 D HN 0.368 nan 8.370 nan 0.000 0.505 168 Y N -0.020 120.285 120.300 0.009 0.000 2.563 168 Y HA 0.229 4.779 4.550 -0.000 0.000 0.250 168 Y C 1.102 176.918 175.900 -0.140 0.000 1.126 168 Y CA -0.542 57.560 58.100 0.003 0.000 1.231 168 Y CB 0.671 39.196 38.460 0.108 0.000 1.288 168 Y HN -0.313 nan 8.280 nan 0.000 0.537 169 R N 0.900 121.210 120.500 -0.317 0.000 3.793 169 R HA -0.327 4.013 4.340 -0.000 0.000 0.464 169 R C 1.185 177.080 176.300 -0.676 0.000 0.241 169 R CA 1.802 57.308 56.100 -0.990 0.000 1.464 169 R CB -1.694 28.274 30.300 -0.553 0.000 0.954 169 R HN 0.543 nan 8.270 nan 0.000 0.583 170 N N 2.198 120.747 118.700 -0.252 0.000 2.515 170 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 170 N C 0.219 175.809 175.510 0.132 0.000 1.109 170 N CA 0.844 53.975 53.050 0.135 0.000 0.903 170 N CB -0.170 38.398 38.487 0.136 0.000 0.969 170 N HN 0.349 nan 8.380 nan 0.000 0.450 171 D N 1.674 122.122 120.400 0.079 0.000 2.713 171 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 171 D C 1.283 177.530 176.300 -0.088 0.000 1.136 171 D CA -0.323 53.698 54.000 0.035 0.000 1.010 171 D CB -0.038 40.813 40.800 0.084 0.000 1.084 171 D HN 0.138 nan 8.370 nan 0.000 0.495 172 R N 1.616 121.966 120.500 -0.250 0.000 2.117 172 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 172 R C -0.905 175.177 176.300 -0.362 0.000 1.143 172 R CA 1.293 57.002 56.100 -0.652 0.000 0.968 172 R CB -0.592 29.315 30.300 -0.656 0.000 0.863 172 R HN 0.299 nan 8.270 nan 0.000 0.444 173 P HA -0.039 nan 4.420 nan 0.000 0.218 173 P C 0.898 178.106 177.300 -0.153 0.000 1.148 173 P CA 1.331 64.342 63.100 -0.147 0.000 0.822 173 P CB 0.070 31.721 31.700 -0.081 0.000 0.784 174 S N -1.723 113.874 115.700 -0.172 0.000 2.402 174 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 174 S C 1.750 176.001 174.600 -0.581 0.000 1.021 174 S CA 0.701 58.772 58.200 -0.215 0.000 0.974 174 S CB -1.072 62.119 63.200 -0.016 0.000 0.800 174 S HN 0.216 nan 8.310 nan 0.000 0.484 175 Y N 2.639 122.343 120.300 -0.994 0.000 2.145 175 Y HA -0.142 4.408 4.550 -0.000 0.000 0.286 175 Y C 2.120 177.792 175.900 -0.380 0.000 1.145 175 Y CA 1.111 58.625 58.100 -0.976 0.000 1.148 175 Y CB -0.776 37.259 38.460 -0.709 0.000 0.981 175 Y HN 0.015 nan 8.280 nan 0.000 0.507 176 V N 1.445 121.072 119.914 -0.478 0.000 2.287 176 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 176 V C 2.509 178.554 176.094 -0.082 0.000 1.053 176 V CA 2.416 64.475 62.300 -0.402 0.000 1.027 176 V CB -0.841 30.829 31.823 -0.254 0.000 0.646 176 V HN 0.424 nan 8.190 nan 0.000 0.447 177 K N 0.343 120.749 120.400 0.010 0.000 2.044 177 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 177 K C 2.152 178.857 176.600 0.174 0.000 1.049 177 K CA 1.846 58.243 56.287 0.185 0.000 0.927 177 K CB -0.392 32.154 32.500 0.075 0.000 0.713 177 K HN 0.430 nan 8.250 nan 0.000 0.443 178 A N 0.213 123.044 122.820 0.019 0.000 1.933 178 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 178 A C 1.877 179.438 177.584 -0.038 0.000 1.175 178 A CA 1.332 53.412 52.037 0.072 0.000 0.628 178 A CB -1.052 18.065 19.000 0.195 0.000 0.814 178 A HN 0.741 nan 8.150 nan 0.000 0.444 179 W N -0.398 120.675 121.300 -0.378 0.000 2.364 179 W HA -0.196 4.464 4.660 0.000 0.000 0.281 179 W C 1.513 177.754 176.519 -0.464 0.000 1.219 179 W CA 1.621 58.659 57.345 -0.511 0.000 1.220 179 W CB -0.391 28.585 29.460 -0.807 0.000 1.127 179 W HN 0.482 nan 8.180 nan 0.000 0.556 180 W N 0.223 121.459 121.300 -0.106 0.000 2.468 180 W HA -0.115 4.545 4.660 -0.000 0.000 0.262 180 W C 1.687 178.046 176.519 -0.267 0.000 1.241 180 W CA 1.326 58.579 57.345 -0.153 0.000 1.232 180 W CB -0.892 28.619 29.460 0.086 0.000 1.124 180 W HN -0.068 nan 8.180 nan 0.000 0.597 181 N N -0.147 118.418 118.700 -0.224 0.000 2.467 181 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 181 N C 1.303 176.532 175.510 -0.470 0.000 1.106 181 N CA 0.587 53.404 53.050 -0.388 0.000 0.892 181 N CB -0.077 37.895 38.487 -0.859 0.000 0.969 181 N HN 0.171 nan 8.380 nan 0.000 0.454 182 L N -0.551 120.315 121.223 -0.595 0.000 2.749 182 L HA 0.257 4.597 4.340 -0.000 0.000 0.242 182 L C 0.424 176.823 176.870 -0.786 0.000 1.103 182 L CA -0.139 54.331 54.840 -0.616 0.000 0.906 182 L CB 0.408 42.122 42.059 -0.574 0.000 1.228 182 L HN 0.009 nan 8.230 nan 0.000 0.517 183 V N 2.443 121.694 119.914 -1.106 0.000 2.557 183 V HA -0.038 4.082 4.120 -0.000 0.000 0.301 183 V C 0.139 175.643 176.094 -0.984 0.000 1.026 183 V CA 0.222 61.751 62.300 -1.285 0.000 1.137 183 V CB 0.521 31.370 31.823 -1.623 0.000 0.917 183 V HN 0.313 nan 8.190 nan 0.000 0.484 184 N N 6.703 124.995 118.700 -0.680 0.000 2.645 184 N HA 0.200 4.940 4.740 -0.000 0.000 0.233 184 N C 0.452 175.800 175.510 -0.271 0.000 1.058 184 N CA -0.232 52.599 53.050 -0.366 0.000 0.942 184 N CB 0.298 38.678 38.487 -0.179 0.000 1.210 184 N HN 0.826 nan 8.380 nan 0.000 0.512 185 W N 2.162 123.410 121.300 -0.086 0.000 2.374 185 W HA -0.079 4.581 4.660 -0.000 0.000 0.288 185 W C 1.754 178.187 176.519 -0.144 0.000 1.218 185 W CA -0.150 57.072 57.345 -0.205 0.000 1.245 185 W CB 0.008 29.137 29.460 -0.552 0.000 1.126 185 W HN 0.448 nan 8.180 nan 0.000 0.545 186 N N 0.389 119.201 118.700 0.187 0.000 2.069 186 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 186 N C 1.499 177.116 175.510 0.179 0.000 1.031 186 N CA 1.639 54.805 53.050 0.193 0.000 0.852 186 N CB -1.220 37.385 38.487 0.197 0.000 1.018 186 N HN 0.118 nan 8.380 nan 0.000 0.423 187 F N 1.875 121.823 119.950 -0.005 0.000 2.134 187 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 187 F C 2.291 178.092 175.800 0.001 0.000 1.097 187 F CA 1.092 59.069 58.000 -0.038 0.000 1.264 187 F CB -0.595 38.328 39.000 -0.129 0.000 1.001 187 F HN 0.037 nan 8.300 nan 0.000 0.479 188 A N 0.405 123.242 122.820 0.029 0.000 1.908 188 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 188 A C 2.148 179.738 177.584 0.009 0.000 1.181 188 A CA 2.016 54.065 52.037 0.020 0.000 0.627 188 A CB -0.920 18.199 19.000 0.197 0.000 0.818 188 A HN 0.498 nan 8.150 nan 0.000 0.445 189 N N -0.157 118.567 118.700 0.040 0.000 2.142 189 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 189 N C 1.675 177.189 175.510 0.007 0.000 1.023 189 N CA 1.545 54.612 53.050 0.028 0.000 0.852 189 N CB -0.445 38.071 38.487 0.048 0.000 0.998 189 N HN 0.677 nan 8.380 nan 0.000 0.424 190 E N 0.752 120.951 120.200 -0.002 0.000 2.058 190 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 190 E C 1.503 178.068 176.600 -0.059 0.000 0.997 190 E CA 0.968 57.360 56.400 -0.013 0.000 0.801 190 E CB -0.078 29.629 29.700 0.010 0.000 0.746 190 E HN 0.339 nan 8.360 nan 0.000 0.450 191 N N 0.756 119.359 118.700 -0.162 0.000 2.120 191 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 191 N C 1.864 177.362 175.510 -0.019 0.000 1.024 191 N CA 0.715 53.695 53.050 -0.118 0.000 0.852 191 N CB -0.360 38.011 38.487 -0.194 0.000 1.003 191 N HN 0.077 nan 8.380 nan 0.000 0.424 192 L N 1.910 123.126 121.223 -0.011 0.000 2.046 192 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 192 L C 2.272 179.150 176.870 0.012 0.000 1.077 192 L CA 1.732 56.581 54.840 0.014 0.000 0.747 192 L CB -0.630 41.439 42.059 0.017 0.000 0.896 192 L HN 0.096 nan 8.230 nan 0.000 0.432 193 K N -0.387 120.019 120.400 0.010 0.000 2.044 193 K HA -0.239 4.080 4.320 -0.000 0.000 0.210 193 K C 2.063 178.673 176.600 0.018 0.000 1.049 193 K CA 1.920 58.216 56.287 0.014 0.000 0.927 193 K CB -0.118 32.393 32.500 0.018 0.000 0.713 193 K HN 0.332 nan 8.250 nan 0.000 0.443 194 K N -0.158 120.253 120.400 0.020 0.000 2.057 194 K HA -0.066 4.253 4.320 -0.000 0.000 0.206 194 K C 2.222 178.839 176.600 0.027 0.000 1.050 194 K CA 1.148 57.452 56.287 0.028 0.000 0.935 194 K CB -0.109 32.414 32.500 0.038 0.000 0.715 194 K HN 0.249 nan 8.250 nan 0.000 0.439 195 A N 1.432 124.268 122.820 0.027 0.000 1.968 195 A HA 0.014 4.333 4.320 -0.000 0.000 0.217 195 A C 1.338 178.932 177.584 0.017 0.000 1.169 195 A CA 0.660 52.713 52.037 0.026 0.000 0.638 195 A CB -0.293 18.727 19.000 0.034 0.000 0.812 195 A HN 0.079 nan 8.150 nan 0.000 0.446 196 L N 0.000 121.232 121.223 0.015 0.000 2.949 196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 196 L CA 0.000 54.846 54.840 0.010 0.000 0.813 196 L CB 0.000 42.063 42.059 0.008 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502