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 3p4r_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEMKNLKIEV VRYNPEVDTA PHSAFYEVPY DATTSLLDAL GYIKDNLAPD DATA SEQUENCE LSYRWSCRMA ICGSCGMMVN NVPKLACKTF LRDYTDGMKV EALANFPIER DATA SEQUENCE DLVVDMTHFI ESLEAIKPYI IGNSRTADQG TNIQTPAQMA KYHQFSGCIN DATA SEQUENCE CGLCYAACPQ FGLNPEFIGP AAITLAHRYN EDSRDHGKKE RMAQLNSQNG DATA SEQUENCE VWSCTFVGYC SEVCPKHVDP AAAIQQGKVE SSKDFLIATL KPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 2 E N 0.909 121.086 120.200 -0.038 0.000 2.129 2 E HA 0.637 4.983 4.350 -0.006 0.000 0.268 2 E C -0.816 175.739 176.600 -0.074 0.000 0.900 2 E CA -0.202 56.171 56.400 -0.045 0.000 0.755 2 E CB 0.649 30.328 29.700 -0.034 0.000 1.117 2 E HN 0.490 nan 8.360 nan 0.000 0.410 3 M N 3.520 123.068 119.600 -0.086 0.000 2.185 3 M HA 0.239 4.715 4.480 -0.006 0.000 0.357 3 M C 0.296 176.495 176.300 -0.168 0.000 1.260 3 M CA -0.161 55.051 55.300 -0.146 0.000 1.124 3 M CB 0.768 33.288 32.600 -0.133 0.000 1.600 3 M HN 0.150 nan 8.290 nan 0.000 0.467 4 K N 2.185 122.416 120.400 -0.281 0.000 2.295 4 K HA 0.210 4.526 4.320 -0.006 0.000 0.270 4 K C -0.604 175.889 176.600 -0.178 0.000 1.011 4 K CA -0.343 55.800 56.287 -0.240 0.000 0.953 4 K CB 0.456 32.772 32.500 -0.308 0.000 0.956 4 K HN 0.477 nan 8.250 nan 0.000 0.477 5 N N 0.742 119.455 118.700 0.022 0.000 2.459 5 N HA 0.544 5.280 4.740 -0.006 0.000 0.288 5 N C -1.563 174.103 175.510 0.260 0.000 1.186 5 N CA -0.699 52.430 53.050 0.131 0.000 0.917 5 N CB 0.937 39.463 38.487 0.065 0.000 1.219 5 N HN 0.258 nan 8.380 nan 0.000 0.525 6 L N 0.086 121.435 121.223 0.209 0.000 2.470 6 L HA 0.402 4.738 4.340 -0.006 0.000 0.268 6 L C -0.801 176.124 176.870 0.091 0.000 0.964 6 L CA -0.586 54.331 54.840 0.128 0.000 0.839 6 L CB 1.526 43.572 42.059 -0.023 0.000 1.276 6 L HN 0.423 nan 8.230 nan 0.000 0.403 7 K N 5.795 126.251 120.400 0.094 0.000 2.262 7 K HA 0.429 4.745 4.320 -0.006 0.000 0.288 7 K C -0.997 175.688 176.600 0.142 0.000 1.090 7 K CA -0.072 56.288 56.287 0.122 0.000 0.918 7 K CB 0.053 32.614 32.500 0.101 0.000 1.139 7 K HN 0.645 nan 8.250 nan 0.000 0.462 8 I N 3.923 124.584 120.570 0.151 0.000 2.312 8 I HA 0.118 4.285 4.170 -0.006 0.000 0.290 8 I C 0.164 176.352 176.117 0.118 0.000 1.008 8 I CA -0.568 60.796 61.300 0.108 0.000 1.226 8 I CB 1.461 39.490 38.000 0.049 0.000 1.371 8 I HN 0.590 nan 8.210 nan 0.000 0.468 9 E N 6.196 126.412 120.200 0.027 0.000 2.259 9 E HA 0.421 4.767 4.350 -0.006 0.000 0.281 9 E C -1.439 175.058 176.600 -0.173 0.000 1.037 9 E CA -0.415 55.843 56.400 -0.238 0.000 0.854 9 E CB 1.258 30.788 29.700 -0.283 0.000 1.051 9 E HN 0.333 nan 8.360 nan 0.000 0.409 10 V N 5.264 125.070 119.914 -0.180 0.000 2.577 10 V HA 0.158 4.274 4.120 -0.006 0.000 0.303 10 V C -0.434 175.577 176.094 -0.138 0.000 1.042 10 V CA -0.911 61.339 62.300 -0.083 0.000 0.872 10 V CB 1.993 33.847 31.823 0.052 0.000 0.998 10 V HN 0.521 nan 8.190 nan 0.000 0.423 11 V N 6.497 126.334 119.914 -0.128 0.000 2.370 11 V HA 0.315 4.432 4.120 -0.006 0.000 0.257 11 V C 0.624 176.648 176.094 -0.116 0.000 1.064 11 V CA -0.548 61.666 62.300 -0.143 0.000 0.975 11 V CB 0.213 31.979 31.823 -0.097 0.000 1.067 11 V HN 0.693 nan 8.190 nan 0.000 0.485 12 R N 3.649 124.008 120.500 -0.235 0.000 2.539 12 R HA 0.427 4.764 4.340 -0.006 0.000 0.275 12 R C -0.842 175.417 176.300 -0.068 0.000 1.077 12 R CA -0.438 55.546 56.100 -0.194 0.000 1.097 12 R CB 1.009 31.107 30.300 -0.337 0.000 1.018 12 R HN 0.676 nan 8.270 nan 0.000 0.483 13 Y N 1.421 121.678 120.300 -0.071 0.000 2.348 13 Y HA 0.216 4.762 4.550 -0.006 0.000 0.321 13 Y C -1.512 174.411 175.900 0.039 0.000 1.163 13 Y CA -1.062 57.044 58.100 0.010 0.000 1.070 13 Y CB 1.486 39.953 38.460 0.012 0.000 1.250 13 Y HN 0.552 nan 8.280 nan 0.000 0.425 14 N N 8.400 126.771 118.700 -0.550 0.000 2.483 14 N HA 0.421 5.157 4.740 -0.006 0.000 0.267 14 N C -2.361 172.739 175.510 -0.683 0.000 0.998 14 N CA -2.602 50.163 53.050 -0.475 0.000 0.918 14 N CB 2.511 40.897 38.487 -0.170 0.000 1.215 14 N HN 0.388 nan 8.380 nan 0.000 0.500 15 P HA -0.095 nan 4.420 nan 0.000 0.220 15 P C 0.442 177.643 177.300 -0.165 0.000 1.148 15 P CA 1.200 64.068 63.100 -0.387 0.000 0.803 15 P CB 0.681 32.290 31.700 -0.151 0.000 0.782 16 E N -0.488 119.628 120.200 -0.140 0.000 2.107 16 E HA -0.044 4.302 4.350 -0.006 0.000 0.191 16 E C 1.910 178.477 176.600 -0.055 0.000 0.982 16 E CA 0.981 57.338 56.400 -0.071 0.000 0.809 16 E CB -0.098 29.568 29.700 -0.057 0.000 0.756 16 E HN 0.146 nan 8.360 nan 0.000 0.459 17 V N 0.902 120.772 119.914 -0.073 0.000 2.908 17 V HA -0.004 4.113 4.120 -0.006 0.000 0.240 17 V C 0.491 176.573 176.094 -0.021 0.000 1.117 17 V CA 0.506 62.783 62.300 -0.038 0.000 1.133 17 V CB 0.149 31.955 31.823 -0.028 0.000 0.857 17 V HN 0.071 nan 8.190 nan 0.000 0.478 18 D N 0.437 120.814 120.400 -0.038 0.000 2.304 18 D HA 0.210 4.847 4.640 -0.006 0.000 0.247 18 D C 1.088 177.474 176.300 0.143 0.000 1.089 18 D CA 0.629 54.665 54.000 0.061 0.000 0.910 18 D CB 2.048 42.937 40.800 0.148 0.000 1.199 18 D HN 0.205 nan 8.370 nan 0.000 0.426 19 T N -0.987 113.668 114.554 0.169 0.000 3.040 19 T HA 0.362 4.708 4.350 -0.006 0.000 0.252 19 T C 0.287 175.116 174.700 0.215 0.000 1.064 19 T CA 0.571 62.771 62.100 0.166 0.000 1.110 19 T CB 0.260 69.183 68.868 0.091 0.000 0.921 19 T HN 0.469 nan 8.240 nan 0.000 0.480 20 A N 1.613 124.579 122.820 0.244 0.000 2.587 20 A HA 0.760 5.076 4.320 -0.006 0.000 0.293 20 A C -2.999 174.750 177.584 0.274 0.000 1.087 20 A CA -1.747 50.388 52.037 0.162 0.000 0.692 20 A CB 1.068 20.113 19.000 0.075 0.000 1.291 20 A HN 0.221 nan 8.150 nan 0.000 0.407 21 P HA 0.360 nan 4.420 nan 0.000 0.268 21 P C -1.116 176.278 177.300 0.157 0.000 1.205 21 P CA 0.673 63.865 63.100 0.154 0.000 0.771 21 P CB 0.269 31.940 31.700 -0.048 0.000 0.858 22 H N -1.700 117.419 119.070 0.081 0.000 2.717 22 H HA 0.575 5.127 4.556 -0.007 0.000 0.366 22 H C -0.515 174.807 175.328 -0.010 0.000 1.132 22 H CA -1.004 55.067 56.048 0.038 0.000 1.180 22 H CB 0.778 30.572 29.762 0.053 0.000 1.678 22 H HN 0.102 nan 8.280 nan 0.000 0.537 23 S N 0.944 116.618 115.700 -0.044 0.000 2.579 23 S HA 0.561 5.027 4.470 -0.006 0.000 0.275 23 S C -0.181 174.243 174.600 -0.293 0.000 1.345 23 S CA 0.287 58.336 58.200 -0.251 0.000 1.031 23 S CB 0.295 63.314 63.200 -0.301 0.000 0.892 23 S HN 0.902 nan 8.310 nan 0.000 0.529 24 A N 2.152 124.665 122.820 -0.511 0.000 2.520 24 A HA 0.757 5.073 4.320 -0.006 0.000 0.298 24 A C -1.470 175.679 177.584 -0.725 0.000 1.051 24 A CA -0.680 51.089 52.037 -0.447 0.000 0.690 24 A CB 0.782 19.661 19.000 -0.201 0.000 1.281 24 A HN 0.584 nan 8.150 nan 0.000 0.402 25 F N 0.653 120.321 119.950 -0.470 0.000 2.495 25 F HA 0.714 5.238 4.527 -0.006 0.000 0.327 25 F C -0.689 174.739 175.800 -0.620 0.000 1.103 25 F CA -0.349 57.435 58.000 -0.360 0.000 0.949 25 F CB 1.749 40.650 39.000 -0.165 0.000 1.142 25 F HN 0.480 nan 8.300 nan 0.000 0.457 26 Y N 0.776 121.191 120.300 0.190 0.000 2.396 26 Y HA 0.329 4.875 4.550 -0.006 0.000 0.332 26 Y C -0.334 175.641 175.900 0.125 0.000 1.034 26 Y CA -1.260 56.924 58.100 0.139 0.000 1.057 26 Y CB 1.578 40.097 38.460 0.100 0.000 1.220 26 Y HN 0.413 nan 8.280 nan 0.000 0.440 27 E N 3.192 123.548 120.200 0.260 0.000 2.257 27 E HA 0.338 4.684 4.350 -0.006 0.000 0.278 27 E C -0.863 175.832 176.600 0.159 0.000 1.049 27 E CA -0.218 56.288 56.400 0.176 0.000 0.876 27 E CB 1.580 31.363 29.700 0.138 0.000 1.035 27 E HN 0.346 nan 8.360 nan 0.000 0.419 28 V N 5.585 125.534 119.914 0.058 0.000 2.540 28 V HA 0.339 4.455 4.120 -0.006 0.000 0.302 28 V C -2.226 173.791 176.094 -0.128 0.000 1.035 28 V CA -2.088 60.130 62.300 -0.137 0.000 0.873 28 V CB 1.916 33.679 31.823 -0.099 0.000 0.992 28 V HN 0.509 nan 8.190 nan 0.000 0.428 29 P HA 0.426 nan 4.420 nan 0.000 0.278 29 P C -1.549 175.727 177.300 -0.040 0.000 1.238 29 P CA -0.118 62.891 63.100 -0.152 0.000 0.794 29 P CB 0.817 32.390 31.700 -0.212 0.000 0.955 30 Y N -0.125 120.109 120.300 -0.110 0.000 2.655 30 Y HA 0.746 5.292 4.550 -0.006 0.000 0.336 30 Y C -1.323 174.560 175.900 -0.027 0.000 1.154 30 Y CA -1.088 56.973 58.100 -0.064 0.000 1.055 30 Y CB 1.146 39.584 38.460 -0.036 0.000 1.295 30 Y HN 0.408 nan 8.280 nan 0.000 0.465 31 D N 0.367 120.783 120.400 0.027 0.000 2.781 31 D HA 0.539 5.175 4.640 -0.006 0.000 0.295 31 D C 0.758 177.163 176.300 0.175 0.000 1.143 31 D CA -0.388 53.583 54.000 -0.049 0.000 1.076 31 D CB 0.873 41.646 40.800 -0.046 0.000 1.444 31 D HN 0.837 nan 8.370 nan 0.000 0.567 32 A N -0.647 122.226 122.820 0.088 0.000 1.997 32 A HA -0.140 4.176 4.320 -0.006 0.000 0.221 32 A C 1.883 179.520 177.584 0.089 0.000 1.172 32 A CA 3.030 55.120 52.037 0.089 0.000 0.645 32 A CB -1.468 17.542 19.000 0.016 0.000 0.813 32 A HN 0.763 nan 8.150 nan 0.000 0.454 33 T N -3.765 110.852 114.554 0.104 0.000 3.060 33 T HA 0.136 4.482 4.350 -0.006 0.000 0.249 33 T C 0.561 175.426 174.700 0.275 0.000 1.079 33 T CA 0.663 62.838 62.100 0.125 0.000 1.013 33 T CB -0.535 68.381 68.868 0.080 0.000 0.975 33 T HN 0.236 nan 8.240 nan 0.000 0.518 34 T N 3.867 118.579 114.554 0.264 0.000 2.779 34 T HA 0.439 4.785 4.350 -0.006 0.000 0.296 34 T C 0.605 175.423 174.700 0.197 0.000 0.938 34 T CA -0.434 61.789 62.100 0.205 0.000 1.119 34 T CB 0.884 69.858 68.868 0.177 0.000 0.891 34 T HN 0.597 nan 8.240 nan 0.000 0.526 35 S N 3.094 118.799 115.700 0.009 0.000 2.686 35 S HA 0.378 4.844 4.470 -0.006 0.000 0.270 35 S C 1.225 175.673 174.600 -0.252 0.000 1.194 35 S CA -0.959 57.057 58.200 -0.307 0.000 0.990 35 S CB 0.598 63.499 63.200 -0.498 0.000 1.029 35 S HN 0.469 nan 8.310 nan 0.000 0.560 36 L N 0.278 121.304 121.223 -0.329 0.000 2.109 36 L HA 0.166 4.502 4.340 -0.006 0.000 0.207 36 L C 2.069 178.744 176.870 -0.324 0.000 1.086 36 L CA 1.396 56.055 54.840 -0.302 0.000 0.760 36 L CB -1.089 40.775 42.059 -0.326 0.000 0.910 36 L HN 0.781 nan 8.230 nan 0.000 0.437 37 L N -0.374 120.648 121.223 -0.334 0.000 2.083 37 L HA -0.180 4.157 4.340 -0.006 0.000 0.209 37 L C 2.033 178.686 176.870 -0.362 0.000 1.083 37 L CA 1.804 56.416 54.840 -0.379 0.000 0.752 37 L CB -1.009 40.878 42.059 -0.287 0.000 0.899 37 L HN 0.309 nan 8.230 nan 0.000 0.433 38 D N -0.089 120.161 120.400 -0.250 0.000 2.097 38 D HA -0.169 4.467 4.640 -0.006 0.000 0.195 38 D C 2.171 178.392 176.300 -0.133 0.000 0.989 38 D CA 1.613 55.513 54.000 -0.166 0.000 0.827 38 D CB -0.153 40.596 40.800 -0.085 0.000 0.966 38 D HN 0.494 nan 8.370 nan 0.000 0.456 39 A N 1.108 123.837 122.820 -0.152 0.000 1.858 39 A HA -0.151 4.166 4.320 -0.006 0.000 0.216 39 A C 2.479 179.978 177.584 -0.142 0.000 1.190 39 A CA 1.006 52.973 52.037 -0.117 0.000 0.617 39 A CB -0.941 17.971 19.000 -0.146 0.000 0.827 39 A HN 0.201 nan 8.150 nan 0.000 0.443 40 L N -0.677 120.363 121.223 -0.306 0.000 1.997 40 L HA -0.260 4.077 4.340 -0.006 0.000 0.216 40 L C 2.860 179.569 176.870 -0.268 0.000 1.074 40 L CA 1.547 56.113 54.840 -0.457 0.000 0.763 40 L CB -1.101 40.367 42.059 -0.984 0.000 0.890 40 L HN 0.536 nan 8.230 nan 0.000 0.434 41 G N -1.349 107.315 108.800 -0.227 0.000 2.446 41 G HA2 -0.363 3.593 3.960 -0.006 0.000 0.217 41 G HA3 -0.363 3.593 3.960 -0.006 0.000 0.217 41 G C 1.455 176.334 174.900 -0.036 0.000 1.168 41 G CA 0.989 46.030 45.100 -0.098 0.000 0.771 41 G HN 0.406 nan 8.290 nan 0.000 0.551 42 Y N 1.382 121.610 120.300 -0.121 0.000 2.114 42 Y HA -0.223 4.323 4.550 -0.006 0.000 0.282 42 Y C 2.634 178.482 175.900 -0.085 0.000 1.165 42 Y CA 1.574 59.627 58.100 -0.079 0.000 1.148 42 Y CB -0.061 38.364 38.460 -0.059 0.000 0.972 42 Y HN 0.126 nan 8.280 nan 0.000 0.504 43 I N 0.825 121.395 120.570 0.000 0.000 2.163 43 I HA -0.315 3.851 4.170 -0.006 0.000 0.243 43 I C 2.425 178.421 176.117 -0.202 0.000 1.085 43 I CA 1.675 62.873 61.300 -0.171 0.000 1.347 43 I CB -1.502 36.282 38.000 -0.360 0.000 1.044 43 I HN 0.290 nan 8.210 nan 0.000 0.408 44 K N 0.655 120.986 120.400 -0.115 0.000 2.057 44 K HA -0.187 4.129 4.320 -0.006 0.000 0.207 44 K C 1.694 178.234 176.600 -0.099 0.000 1.049 44 K CA 1.596 57.843 56.287 -0.068 0.000 0.931 44 K CB 0.047 32.562 32.500 0.024 0.000 0.714 44 K HN 0.285 nan 8.250 nan 0.000 0.440 45 D N 0.228 120.550 120.400 -0.131 0.000 2.117 45 D HA -0.112 4.524 4.640 -0.006 0.000 0.198 45 D C 1.440 177.624 176.300 -0.194 0.000 0.982 45 D CA 1.182 55.096 54.000 -0.142 0.000 0.828 45 D CB -0.126 40.592 40.800 -0.137 0.000 0.967 45 D HN 0.228 nan 8.370 nan 0.000 0.464 46 N N -0.651 117.855 118.700 -0.322 0.000 2.508 46 N HA 0.140 4.876 4.740 -0.006 0.000 0.186 46 N C 1.899 177.303 175.510 -0.176 0.000 1.034 46 N CA 0.371 53.225 53.050 -0.327 0.000 0.885 46 N CB 0.086 38.183 38.487 -0.650 0.000 1.135 46 N HN 0.130 nan 8.380 nan 0.000 0.435 47 L N -0.687 120.445 121.223 -0.151 0.000 2.379 47 L HA 0.476 4.812 4.340 -0.006 0.000 0.190 47 L C 0.403 177.287 176.870 0.023 0.000 1.111 47 L CA 0.222 55.059 54.840 -0.005 0.000 0.820 47 L CB -0.131 41.995 42.059 0.111 0.000 1.046 47 L HN -0.019 nan 8.230 nan 0.000 0.485 48 A N 0.153 122.938 122.820 -0.058 0.000 2.431 48 A HA 0.542 4.858 4.320 -0.006 0.000 0.318 48 A C -2.231 175.324 177.584 -0.048 0.000 1.330 48 A CA -1.089 50.937 52.037 -0.018 0.000 0.804 48 A CB 0.295 19.283 19.000 -0.021 0.000 1.135 48 A HN 0.011 nan 8.150 nan 0.000 0.483 49 P HA 0.017 nan 4.420 nan 0.000 0.249 49 P C 0.258 177.543 177.300 -0.024 0.000 1.229 49 P CA 0.695 63.776 63.100 -0.032 0.000 0.788 49 P CB 0.258 31.942 31.700 -0.027 0.000 1.072 50 D N -0.856 119.538 120.400 -0.009 0.000 2.358 50 D HA 0.029 4.666 4.640 -0.006 0.000 0.224 50 D C 0.149 176.447 176.300 -0.003 0.000 1.123 50 D CA -0.434 53.562 54.000 -0.007 0.000 0.833 50 D CB -0.360 40.444 40.800 0.006 0.000 0.946 50 D HN 0.078 nan 8.370 nan 0.000 0.505 51 L N 1.491 122.712 121.223 -0.003 0.000 2.312 51 L HA 0.273 4.609 4.340 -0.006 0.000 0.287 51 L C -0.588 176.309 176.870 0.045 0.000 1.091 51 L CA -0.065 54.797 54.840 0.036 0.000 0.846 51 L CB 0.794 42.867 42.059 0.023 0.000 1.219 51 L HN -0.188 nan 8.230 nan 0.000 0.439 52 S N 5.085 120.802 115.700 0.028 0.000 2.508 52 S HA 0.721 5.188 4.470 -0.006 0.000 0.284 52 S C -1.002 173.643 174.600 0.076 0.000 1.192 52 S CA -0.266 57.901 58.200 -0.054 0.000 1.070 52 S CB 0.774 63.947 63.200 -0.046 0.000 1.004 52 S HN 0.571 nan 8.310 nan 0.000 0.493 53 Y N -0.296 120.032 120.300 0.047 0.000 2.656 53 Y HA 0.682 5.229 4.550 -0.005 0.000 0.334 53 Y C -0.864 175.122 175.900 0.144 0.000 1.179 53 Y CA -1.584 56.552 58.100 0.060 0.000 1.050 53 Y CB 0.834 39.308 38.460 0.024 0.000 1.308 53 Y HN 0.378 nan 8.280 nan 0.000 0.456 54 R N 2.062 122.745 120.500 0.305 0.000 2.474 54 R HA 0.561 4.898 4.340 -0.006 0.000 0.295 54 R C -1.308 175.240 176.300 0.414 0.000 0.980 54 R CA -0.488 55.742 56.100 0.216 0.000 0.934 54 R CB 1.372 31.701 30.300 0.049 0.000 1.101 54 R HN 0.890 nan 8.270 nan 0.000 0.469 55 W N -0.207 121.123 121.300 0.051 0.000 2.926 55 W HA 0.426 5.083 4.660 -0.005 0.000 0.361 55 W C -1.048 175.476 176.519 0.008 0.000 1.195 55 W CA -0.756 56.617 57.345 0.047 0.000 1.177 55 W CB 0.766 30.301 29.460 0.124 0.000 1.453 55 W HN 0.604 nan 8.180 nan 0.000 0.571 56 S N -0.396 115.313 115.700 0.016 0.000 6.372 56 S HA -0.081 4.385 4.470 -0.006 0.000 0.097 56 S C 1.597 176.205 174.600 0.013 0.000 1.206 56 S CA 1.524 59.560 58.200 -0.273 0.000 1.380 56 S CB -0.968 62.070 63.200 -0.270 0.000 1.932 56 S HN 1.117 nan 8.310 nan 0.000 0.560 57 C N 3.897 123.220 119.300 0.039 0.000 2.403 57 C HA 0.276 4.732 4.460 -0.006 0.000 0.277 57 C C 1.682 176.743 174.990 0.118 0.000 1.248 57 C CA 1.630 60.682 59.018 0.057 0.000 1.762 57 C CB -1.901 25.859 27.740 0.034 0.000 2.014 57 C HN 0.853 nan 8.230 nan 0.000 0.486 58 R N -0.029 120.573 120.500 0.171 0.000 3.989 58 R HA -0.229 4.107 4.340 -0.006 0.000 0.377 58 R C 0.539 176.891 176.300 0.086 0.000 1.158 58 R CA 1.571 57.761 56.100 0.150 0.000 1.035 58 R CB -2.387 28.020 30.300 0.177 0.000 1.557 58 R HN 0.894 nan 8.270 nan 0.000 0.551 59 M N -3.905 115.737 119.600 0.071 0.000 3.262 59 M HA 0.552 5.028 4.480 -0.006 0.000 0.450 59 M C 0.329 176.656 176.300 0.045 0.000 1.524 59 M CA 0.200 55.536 55.300 0.061 0.000 0.770 59 M CB 1.592 34.228 32.600 0.061 0.000 1.459 59 M HN 0.151 nan 8.290 nan 0.000 0.517 60 A N 0.980 123.819 122.820 0.032 0.000 2.687 60 A HA -0.185 4.131 4.320 -0.006 0.000 0.299 60 A C 0.603 178.195 177.584 0.014 0.000 1.497 60 A CA 1.540 53.586 52.037 0.015 0.000 0.751 60 A CB -1.908 17.101 19.000 0.015 0.000 1.048 60 A HN 0.846 nan 8.150 nan 0.000 0.464 61 I N -1.755 118.824 120.570 0.016 0.000 4.607 61 I HA 0.059 4.225 4.170 -0.006 0.000 0.324 61 I C 1.990 178.108 176.117 0.003 0.000 1.279 61 I CA 1.250 62.556 61.300 0.011 0.000 1.286 61 I CB 0.501 38.511 38.000 0.017 0.000 1.265 61 I HN 0.918 nan 8.210 nan 0.000 0.446 62 C N 0.480 119.779 119.300 -0.001 0.000 2.486 62 C HA 0.561 5.017 4.460 -0.006 0.000 0.279 62 C C 2.043 177.017 174.990 -0.026 0.000 1.302 62 C CA 0.478 59.486 59.018 -0.016 0.000 1.720 62 C CB -0.794 26.930 27.740 -0.027 0.000 2.030 62 C HN 0.781 nan 8.230 nan 0.000 0.490 63 G N 0.717 109.501 108.800 -0.027 0.000 2.159 63 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.227 63 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.227 63 G C 0.851 175.704 174.900 -0.078 0.000 0.986 63 G CA 0.895 45.965 45.100 -0.050 0.000 0.651 63 G HN 1.236 nan 8.290 nan 0.000 0.523 64 S N -1.534 114.133 115.700 -0.054 0.000 2.558 64 S HA 0.123 4.589 4.470 -0.006 0.000 0.217 64 S C 2.045 176.637 174.600 -0.014 0.000 0.975 64 S CA 1.183 59.347 58.200 -0.059 0.000 0.912 64 S CB -0.007 63.159 63.200 -0.057 0.000 0.776 64 S HN 0.721 nan 8.310 nan 0.000 0.526 65 C N 2.439 121.743 119.300 0.006 0.000 2.432 65 C HA 0.261 4.717 4.460 -0.006 0.000 0.282 65 C C 1.811 176.788 174.990 -0.023 0.000 1.388 65 C CA 0.043 59.074 59.018 0.021 0.000 1.777 65 C CB -1.838 25.900 27.740 -0.003 0.000 1.882 65 C HN 0.725 nan 8.230 nan 0.000 0.520 66 G N 1.632 110.401 108.800 -0.051 0.000 2.313 66 G HA2 0.429 4.385 3.960 -0.006 0.000 0.250 66 G HA3 0.429 4.385 3.960 -0.006 0.000 0.250 66 G C -0.393 174.485 174.900 -0.036 0.000 1.281 66 G CA 0.293 45.361 45.100 -0.053 0.000 0.917 66 G HN 0.660 nan 8.290 nan 0.000 0.501 67 M N 1.710 121.289 119.600 -0.034 0.000 2.813 67 M HA 0.606 5.083 4.480 -0.006 0.000 0.270 67 M C -1.117 175.173 176.300 -0.017 0.000 1.267 67 M CA -1.227 54.060 55.300 -0.021 0.000 0.822 67 M CB 1.800 34.371 32.600 -0.049 0.000 1.671 67 M HN 0.185 nan 8.290 nan 0.000 0.468 68 M N 2.232 121.828 119.600 -0.006 0.000 2.233 68 M HA 0.611 5.087 4.480 -0.006 0.000 0.355 68 M C -0.970 175.304 176.300 -0.043 0.000 1.191 68 M CA -0.653 54.647 55.300 -0.000 0.000 1.101 68 M CB 1.064 33.678 32.600 0.024 0.000 1.592 68 M HN 0.584 nan 8.290 nan 0.000 0.461 69 V N 3.977 123.867 119.914 -0.040 0.000 2.532 69 V HA 0.278 4.394 4.120 -0.006 0.000 0.294 69 V C -0.061 176.028 176.094 -0.009 0.000 1.036 69 V CA -0.904 61.336 62.300 -0.100 0.000 0.876 69 V CB 1.529 33.221 31.823 -0.219 0.000 1.012 69 V HN 0.927 nan 8.190 nan 0.000 0.432 70 N N 4.042 122.747 118.700 0.008 0.000 2.716 70 N HA -0.211 4.525 4.740 -0.006 0.000 0.250 70 N C 0.686 176.247 175.510 0.085 0.000 1.033 70 N CA 1.300 54.398 53.050 0.080 0.000 0.727 70 N CB -0.993 37.607 38.487 0.188 0.000 0.950 70 N HN 0.904 nan 8.380 nan 0.000 0.541 71 N N -3.002 115.734 118.700 0.060 0.000 2.909 71 N HA -0.173 4.563 4.740 -0.006 0.000 0.242 71 N C -1.102 174.473 175.510 0.108 0.000 0.975 71 N CA 1.241 54.335 53.050 0.073 0.000 0.921 71 N CB -0.783 37.743 38.487 0.066 0.000 1.112 71 N HN 0.262 nan 8.380 nan 0.000 0.581 72 V N 0.936 120.917 119.914 0.111 0.000 2.417 72 V HA 0.448 4.564 4.120 -0.006 0.000 0.291 72 V C -2.161 173.984 176.094 0.085 0.000 1.024 72 V CA -1.507 60.877 62.300 0.140 0.000 0.861 72 V CB 1.989 33.908 31.823 0.159 0.000 0.985 72 V HN -0.128 nan 8.190 nan 0.000 0.436 73 P HA 0.288 nan 4.420 nan 0.000 0.269 73 P C -0.554 176.745 177.300 -0.001 0.000 1.252 73 P CA 0.152 63.271 63.100 0.032 0.000 0.780 73 P CB 0.352 32.063 31.700 0.017 0.000 0.829 74 K N 2.393 122.785 120.400 -0.012 0.000 2.466 74 K HA 0.539 4.855 4.320 -0.006 0.000 0.260 74 K C -0.777 175.790 176.600 -0.055 0.000 1.011 74 K CA -1.064 55.205 56.287 -0.031 0.000 0.871 74 K CB 1.992 34.476 32.500 -0.026 0.000 1.404 74 K HN 0.269 nan 8.250 nan 0.000 0.450 75 L N 2.037 123.220 121.223 -0.067 0.000 2.265 75 L HA 0.250 4.586 4.340 -0.006 0.000 0.289 75 L C 1.270 178.064 176.870 -0.126 0.000 1.033 75 L CA -0.270 54.523 54.840 -0.079 0.000 0.814 75 L CB 1.493 43.514 42.059 -0.063 0.000 1.203 75 L HN 0.904 nan 8.230 nan 0.000 0.423 76 A N 2.664 125.402 122.820 -0.137 0.000 1.915 76 A HA -0.281 4.036 4.320 -0.006 0.000 0.220 76 A C 2.122 179.556 177.584 -0.249 0.000 1.198 76 A CA 2.424 54.339 52.037 -0.203 0.000 0.647 76 A CB -1.014 17.866 19.000 -0.200 0.000 0.825 76 A HN 0.982 nan 8.150 nan 0.000 0.456 77 C N -2.384 116.808 119.300 -0.180 0.000 2.511 77 C HA 0.341 4.797 4.460 -0.006 0.000 0.277 77 C C 1.823 176.647 174.990 -0.277 0.000 1.451 77 C CA 0.929 59.833 59.018 -0.190 0.000 1.735 77 C CB -1.195 26.511 27.740 -0.056 0.000 1.704 77 C HN 0.555 nan 8.230 nan 0.000 0.571 78 K N 0.292 120.521 120.400 -0.286 0.000 2.438 78 K HA 0.131 4.448 4.320 -0.006 0.000 0.206 78 K C -0.293 176.099 176.600 -0.346 0.000 1.081 78 K CA 0.067 56.203 56.287 -0.253 0.000 1.053 78 K CB 0.538 33.015 32.500 -0.039 0.000 0.908 78 K HN 0.429 nan 8.250 nan 0.000 0.556 79 T N 1.135 115.436 114.554 -0.422 0.000 2.743 79 T HA 0.360 4.706 4.350 -0.006 0.000 0.293 79 T C -0.546 173.882 174.700 -0.454 0.000 0.945 79 T CA -0.181 61.758 62.100 -0.267 0.000 1.030 79 T CB 0.359 69.085 68.868 -0.237 0.000 0.912 79 T HN -0.079 nan 8.240 nan 0.000 0.483 80 F N 1.979 121.975 119.950 0.077 0.000 2.458 80 F HA 0.404 4.927 4.527 -0.006 0.000 0.336 80 F C 1.393 177.250 175.800 0.095 0.000 1.114 80 F CA -1.191 56.843 58.000 0.057 0.000 0.987 80 F CB 1.135 40.171 39.000 0.060 0.000 1.130 80 F HN 0.395 nan 8.300 nan 0.000 0.458 81 L N 2.452 123.752 121.223 0.129 0.000 2.083 81 L HA -0.191 4.145 4.340 -0.006 0.000 0.209 81 L C 2.574 179.395 176.870 -0.082 0.000 1.083 81 L CA 1.282 56.083 54.840 -0.065 0.000 0.752 81 L CB -0.610 41.233 42.059 -0.359 0.000 0.899 81 L HN 0.675 nan 8.230 nan 0.000 0.433 82 R N 0.098 120.615 120.500 0.029 0.000 2.244 82 R HA -0.215 4.121 4.340 -0.006 0.000 0.252 82 R C 0.969 177.301 176.300 0.053 0.000 1.177 82 R CA 1.909 58.072 56.100 0.105 0.000 1.004 82 R CB -0.688 29.715 30.300 0.171 0.000 0.873 82 R HN 0.428 nan 8.270 nan 0.000 0.469 83 D N -0.458 119.979 120.400 0.062 0.000 2.346 83 D HA -0.027 4.609 4.640 -0.006 0.000 0.206 83 D C 0.094 176.199 176.300 -0.326 0.000 1.001 83 D CA 0.755 54.679 54.000 -0.127 0.000 0.871 83 D CB 0.209 40.900 40.800 -0.181 0.000 0.943 83 D HN 0.374 nan 8.370 nan 0.000 0.518 84 Y N 0.703 120.969 120.300 -0.055 0.000 2.722 84 Y HA 0.093 4.639 4.550 -0.006 0.000 0.314 84 Y C 1.832 177.687 175.900 -0.075 0.000 1.008 84 Y CA -0.394 57.672 58.100 -0.057 0.000 1.294 84 Y CB 0.066 38.486 38.460 -0.066 0.000 1.231 84 Y HN -0.138 nan 8.280 nan 0.000 0.558 85 T N -4.002 110.564 114.554 0.021 0.000 2.881 85 T HA -0.163 4.183 4.350 -0.006 0.000 0.270 85 T C 0.799 175.527 174.700 0.047 0.000 1.068 85 T CA 1.561 63.679 62.100 0.030 0.000 1.131 85 T CB -0.069 68.834 68.868 0.058 0.000 0.871 85 T HN 0.114 nan 8.240 nan 0.000 0.479 86 D N 1.993 122.418 120.400 0.042 0.000 2.538 86 D HA 0.463 5.100 4.640 -0.006 0.000 0.234 86 D C 0.806 177.146 176.300 0.067 0.000 1.191 86 D CA 0.576 54.603 54.000 0.045 0.000 0.828 86 D CB -0.237 40.577 40.800 0.025 0.000 0.981 86 D HN 0.777 nan 8.370 nan 0.000 0.490 87 G N 0.949 109.800 108.800 0.085 0.000 2.911 87 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.686 87 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.686 87 G C -0.765 174.212 174.900 0.127 0.000 1.136 87 G CA -0.810 44.350 45.100 0.100 0.000 0.764 87 G HN 0.153 nan 8.290 nan 0.000 0.626 88 M N 2.468 122.123 119.600 0.090 0.000 2.122 88 M HA 0.547 5.024 4.480 -0.006 0.000 0.269 88 M C -0.619 175.671 176.300 -0.017 0.000 0.954 88 M CA -0.825 54.492 55.300 0.029 0.000 0.998 88 M CB 1.171 33.738 32.600 -0.055 0.000 1.755 88 M HN 0.513 nan 8.290 nan 0.000 0.459 89 K N 4.191 124.577 120.400 -0.023 0.000 2.235 89 K HA 0.661 4.977 4.320 -0.006 0.000 0.266 89 K C -1.687 174.864 176.600 -0.083 0.000 0.980 89 K CA -0.563 55.695 56.287 -0.048 0.000 0.849 89 K CB 1.537 34.027 32.500 -0.016 0.000 1.098 89 K HN 0.572 nan 8.250 nan 0.000 0.445 90 V N 3.939 123.792 119.914 -0.101 0.000 2.417 90 V HA 0.385 4.501 4.120 -0.006 0.000 0.291 90 V C -0.509 175.538 176.094 -0.078 0.000 1.024 90 V CA -0.704 61.532 62.300 -0.108 0.000 0.861 90 V CB 1.506 33.246 31.823 -0.137 0.000 0.985 90 V HN 0.843 nan 8.190 nan 0.000 0.436 91 E N 1.959 122.126 120.200 -0.055 0.000 2.343 91 E HA 0.724 5.071 4.350 -0.006 0.000 0.270 91 E C -0.404 176.192 176.600 -0.005 0.000 0.895 91 E CA -0.896 55.488 56.400 -0.028 0.000 0.767 91 E CB 2.373 32.063 29.700 -0.015 0.000 1.248 91 E HN 0.868 nan 8.360 nan 0.000 0.440 92 A N 1.911 124.739 122.820 0.014 0.000 2.555 92 A HA 0.022 4.338 4.320 -0.006 0.000 0.233 92 A C -0.078 177.552 177.584 0.076 0.000 1.060 92 A CA -0.166 51.897 52.037 0.044 0.000 0.759 92 A CB 0.050 19.084 19.000 0.056 0.000 0.995 92 A HN 0.507 nan 8.150 nan 0.000 0.506 93 L N 1.881 123.169 121.223 0.109 0.000 2.667 93 L HA 0.231 4.567 4.340 -0.006 0.000 0.278 93 L C 1.054 178.076 176.870 0.254 0.000 1.217 93 L CA 1.181 56.135 54.840 0.191 0.000 0.935 93 L CB -0.632 41.576 42.059 0.249 0.000 1.193 93 L HN 0.882 nan 8.230 nan 0.000 0.493 94 A N 4.662 127.582 122.820 0.167 0.000 2.429 94 A HA 0.239 4.555 4.320 -0.006 0.000 0.242 94 A C 1.094 178.704 177.584 0.043 0.000 1.088 94 A CA 0.282 52.382 52.037 0.106 0.000 0.784 94 A CB -0.072 18.978 19.000 0.084 0.000 1.038 94 A HN 0.948 nan 8.150 nan 0.000 0.501 95 N N -2.018 116.679 118.700 -0.006 0.000 2.778 95 N HA -0.167 4.569 4.740 -0.006 0.000 0.249 95 N C -0.914 174.462 175.510 -0.222 0.000 1.069 95 N CA 1.734 54.724 53.050 -0.100 0.000 0.831 95 N CB -1.467 37.024 38.487 0.008 0.000 1.142 95 N HN 0.492 nan 8.380 nan 0.000 0.573 96 F N 0.433 120.480 119.950 0.160 0.000 2.546 96 F HA 0.485 5.009 4.527 -0.006 0.000 0.320 96 F C -1.877 173.961 175.800 0.062 0.000 1.076 96 F CA -2.336 55.744 58.000 0.133 0.000 0.928 96 F CB 1.128 40.190 39.000 0.103 0.000 1.189 96 F HN -0.295 nan 8.300 nan 0.000 0.465 97 P HA 0.225 nan 4.420 nan 0.000 0.271 97 P C -0.428 176.947 177.300 0.125 0.000 1.226 97 P CA 0.012 63.194 63.100 0.137 0.000 0.765 97 P CB 0.324 32.098 31.700 0.125 0.000 0.835 98 I N 3.024 123.631 120.570 0.062 0.000 2.556 98 I HA 0.017 4.183 4.170 -0.006 0.000 0.284 98 I C 1.529 177.735 176.117 0.148 0.000 1.114 98 I CA 0.121 61.464 61.300 0.071 0.000 1.418 98 I CB 0.653 38.637 38.000 -0.027 0.000 1.394 98 I HN 0.390 nan 8.210 nan 0.000 0.552 99 E N 4.498 124.799 120.200 0.167 0.000 2.110 99 E HA 0.082 4.428 4.350 -0.006 0.000 0.193 99 E C 0.412 177.145 176.600 0.222 0.000 0.950 99 E CA 0.551 57.056 56.400 0.175 0.000 0.840 99 E CB 0.358 30.111 29.700 0.088 0.000 0.809 99 E HN 0.528 nan 8.360 nan 0.000 0.465 100 R N 0.545 121.157 120.500 0.186 0.000 2.579 100 R HA 0.114 4.450 4.340 -0.006 0.000 0.260 100 R C -0.546 175.832 176.300 0.131 0.000 1.103 100 R CA 0.072 56.248 56.100 0.125 0.000 0.942 100 R CB 0.650 30.963 30.300 0.021 0.000 1.251 100 R HN -0.163 nan 8.270 nan 0.000 0.450 101 D N 2.016 122.499 120.400 0.138 0.000 4.056 101 D HA -0.315 4.321 4.640 -0.006 0.000 0.169 101 D C 0.565 176.927 176.300 0.104 0.000 0.744 101 D CA 2.591 56.657 54.000 0.109 0.000 1.006 101 D CB -0.459 40.389 40.800 0.080 0.000 0.448 101 D HN 0.571 nan 8.370 nan 0.000 0.412 102 L N 0.675 121.957 121.223 0.098 0.000 2.685 102 L HA 0.237 4.573 4.340 -0.006 0.000 0.233 102 L C 0.143 177.058 176.870 0.075 0.000 1.173 102 L CA -0.185 54.702 54.840 0.079 0.000 0.961 102 L CB 0.585 42.691 42.059 0.078 0.000 1.217 102 L HN -0.060 nan 8.230 nan 0.000 0.478 103 V N 1.454 121.412 119.914 0.073 0.000 2.357 103 V HA 0.311 4.427 4.120 -0.006 0.000 0.284 103 V C 0.105 176.220 176.094 0.034 0.000 1.018 103 V CA -0.717 61.607 62.300 0.039 0.000 0.841 103 V CB 1.970 33.812 31.823 0.032 0.000 0.991 103 V HN 0.060 nan 8.190 nan 0.000 0.437 104 V N 1.311 121.217 119.914 -0.013 0.000 2.667 104 V HA 0.625 4.742 4.120 -0.006 0.000 0.308 104 V C -0.051 175.999 176.094 -0.073 0.000 1.048 104 V CA -0.895 61.400 62.300 -0.008 0.000 0.928 104 V CB 1.940 33.769 31.823 0.011 0.000 1.004 104 V HN 0.717 nan 8.190 nan 0.000 0.444 105 D N 3.966 124.365 120.400 -0.001 0.000 2.363 105 D HA 0.111 4.747 4.640 -0.006 0.000 0.263 105 D C 0.680 176.922 176.300 -0.096 0.000 1.258 105 D CA 0.051 54.046 54.000 -0.008 0.000 0.907 105 D CB 1.020 41.864 40.800 0.074 0.000 1.107 105 D HN 0.561 nan 8.370 nan 0.000 0.495 106 M N 2.965 122.447 119.600 -0.197 0.000 2.494 106 M HA -0.026 4.451 4.480 -0.006 0.000 0.232 106 M C 1.513 177.789 176.300 -0.040 0.000 1.137 106 M CA 0.157 55.260 55.300 -0.329 0.000 1.012 106 M CB -0.427 31.923 32.600 -0.416 0.000 1.567 106 M HN 0.321 nan 8.290 nan 0.000 0.486 107 T N -0.323 114.260 114.554 0.049 0.000 2.597 107 T HA -0.256 4.090 4.350 -0.006 0.000 0.267 107 T C 1.690 176.486 174.700 0.160 0.000 1.053 107 T CA 2.272 64.429 62.100 0.095 0.000 1.165 107 T CB -0.560 68.365 68.868 0.094 0.000 0.863 107 T HN 0.503 nan 8.240 nan 0.000 0.427 108 H N 0.282 119.464 119.070 0.187 0.000 2.353 108 H HA -0.120 4.432 4.556 -0.006 0.000 0.298 108 H C 1.940 177.372 175.328 0.173 0.000 1.103 108 H CA 1.921 58.100 56.048 0.219 0.000 1.293 108 H CB -0.579 29.396 29.762 0.354 0.000 1.372 108 H HN 0.390 nan 8.280 nan 0.000 0.501 109 F N 0.506 120.497 119.950 0.068 0.000 2.095 109 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 109 F C 1.954 177.637 175.800 -0.194 0.000 1.104 109 F CA 1.512 59.395 58.000 -0.194 0.000 1.232 109 F CB -0.167 38.631 39.000 -0.336 0.000 0.987 109 F HN 0.173 nan 8.300 nan 0.000 0.475 110 I N 0.730 121.354 120.570 0.091 0.000 2.113 110 I HA -0.261 3.905 4.170 -0.006 0.000 0.238 110 I C 2.253 178.306 176.117 -0.107 0.000 1.070 110 I CA 1.635 62.938 61.300 0.006 0.000 1.332 110 I CB -1.725 36.298 38.000 0.038 0.000 1.044 110 I HN 0.275 nan 8.210 nan 0.000 0.402 111 E N 0.894 121.032 120.200 -0.104 0.000 2.118 111 E HA -0.175 4.171 4.350 -0.006 0.000 0.195 111 E C 2.320 178.804 176.600 -0.194 0.000 0.992 111 E CA 1.593 57.919 56.400 -0.124 0.000 0.804 111 E CB -0.155 29.483 29.700 -0.104 0.000 0.741 111 E HN 0.382 nan 8.360 nan 0.000 0.458 112 S N 1.018 116.529 115.700 -0.314 0.000 2.343 112 S HA -0.158 4.309 4.470 -0.006 0.000 0.219 112 S C 1.949 176.388 174.600 -0.269 0.000 1.033 112 S CA 0.896 58.897 58.200 -0.331 0.000 1.014 112 S CB -0.262 62.695 63.200 -0.405 0.000 0.915 112 S HN 0.070 nan 8.310 nan 0.000 0.435 113 L N 1.880 122.897 121.223 -0.344 0.000 2.021 113 L HA -0.177 4.159 4.340 -0.006 0.000 0.215 113 L C 2.378 179.163 176.870 -0.142 0.000 1.074 113 L CA 1.730 56.413 54.840 -0.261 0.000 0.760 113 L CB -0.851 41.041 42.059 -0.278 0.000 0.889 113 L HN 0.364 nan 8.230 nan 0.000 0.433 114 E N -1.078 119.053 120.200 -0.114 0.000 2.110 114 E HA -0.192 4.154 4.350 -0.006 0.000 0.193 114 E C 2.186 178.760 176.600 -0.044 0.000 0.988 114 E CA 1.011 57.379 56.400 -0.053 0.000 0.804 114 E CB -0.257 29.417 29.700 -0.043 0.000 0.745 114 E HN 0.541 nan 8.360 nan 0.000 0.458 115 A N 1.556 124.331 122.820 -0.076 0.000 2.067 115 A HA -0.117 4.199 4.320 -0.006 0.000 0.219 115 A C 2.037 179.579 177.584 -0.071 0.000 1.158 115 A CA 0.818 52.819 52.037 -0.061 0.000 0.661 115 A CB -0.583 18.377 19.000 -0.067 0.000 0.801 115 A HN 0.307 nan 8.150 nan 0.000 0.452 116 I N -4.175 116.336 120.570 -0.098 0.000 3.806 116 I HA 0.202 4.368 4.170 -0.006 0.000 0.321 116 I C -0.192 175.799 176.117 -0.210 0.000 1.315 116 I CA -0.564 60.663 61.300 -0.122 0.000 1.148 116 I CB -0.318 37.618 38.000 -0.107 0.000 1.028 116 I HN -0.055 nan 8.210 nan 0.000 0.415 117 K N 0.601 120.867 120.400 -0.223 0.000 4.007 117 K HA -0.137 4.179 4.320 -0.006 0.000 0.279 117 K C -2.197 173.885 176.600 -0.864 0.000 0.919 117 K CA 0.344 56.312 56.287 -0.532 0.000 0.800 117 K CB -1.396 30.744 32.500 -0.600 0.000 1.572 117 K HN 0.338 nan 8.250 nan 0.000 0.443 118 P HA 0.161 nan 4.420 nan 0.000 0.225 118 P C -1.091 175.634 177.300 -0.959 0.000 1.830 118 P CA -0.010 62.687 63.100 -0.671 0.000 1.051 118 P CB -0.448 31.168 31.700 -0.140 0.000 1.929 119 Y N -0.421 119.107 120.300 -1.288 0.000 2.573 119 Y HA 0.385 4.932 4.550 -0.005 0.000 0.328 119 Y C -0.463 175.128 175.900 -0.515 0.000 1.170 119 Y CA -1.975 55.635 58.100 -0.817 0.000 1.078 119 Y CB 0.266 38.523 38.460 -0.338 0.000 1.341 119 Y HN -0.211 nan 8.280 nan 0.000 0.459 120 I N 3.726 124.295 120.570 -0.002 0.000 2.775 120 I HA 0.047 4.214 4.170 -0.006 0.000 0.290 120 I C 0.095 176.213 176.117 0.001 0.000 1.203 120 I CA 0.379 61.695 61.300 0.026 0.000 1.433 120 I CB -0.180 37.858 38.000 0.064 0.000 1.354 120 I HN 0.617 nan 8.210 nan 0.000 0.579 121 I N 3.572 124.102 120.570 -0.068 0.000 2.533 121 I HA 0.366 4.532 4.170 -0.006 0.000 0.290 121 I C 0.669 176.782 176.117 -0.007 0.000 1.056 121 I CA -0.540 60.741 61.300 -0.032 0.000 1.057 121 I CB 1.959 39.901 38.000 -0.097 0.000 1.240 121 I HN 0.768 nan 8.210 nan 0.000 0.423 122 G N 3.745 112.574 108.800 0.048 0.000 2.246 122 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.273 122 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.273 122 G C -0.208 174.801 174.900 0.182 0.000 1.055 122 G CA -0.135 45.031 45.100 0.110 0.000 0.851 122 G HN 0.659 nan 8.290 nan 0.000 0.500 123 N N 0.355 119.104 118.700 0.082 0.000 2.558 123 N HA 0.391 5.128 4.740 -0.006 0.000 0.242 123 N C 1.476 177.028 175.510 0.070 0.000 0.979 123 N CA 0.214 53.317 53.050 0.088 0.000 0.931 123 N CB 1.204 39.681 38.487 -0.017 0.000 1.122 123 N HN 0.324 nan 8.380 nan 0.000 0.508 124 S N 2.487 118.235 115.700 0.081 0.000 2.515 124 S HA -0.012 4.454 4.470 -0.006 0.000 0.231 124 S C 1.010 175.634 174.600 0.040 0.000 0.987 124 S CA -0.022 58.209 58.200 0.051 0.000 0.936 124 S CB 0.145 63.372 63.200 0.045 0.000 0.766 124 S HN 0.584 nan 8.310 nan 0.000 0.528 125 R N 2.301 122.828 120.500 0.045 0.000 2.638 125 R HA 0.132 4.468 4.340 -0.006 0.000 0.268 125 R C -0.073 176.243 176.300 0.025 0.000 1.006 125 R CA 1.127 57.247 56.100 0.035 0.000 1.088 125 R CB 0.149 30.471 30.300 0.037 0.000 0.950 125 R HN 0.502 nan 8.270 nan 0.000 0.419 126 T N 0.212 114.778 114.554 0.020 0.000 2.916 126 T HA 0.505 4.851 4.350 -0.006 0.000 0.292 126 T C 0.937 175.645 174.700 0.014 0.000 1.055 126 T CA -0.441 61.668 62.100 0.015 0.000 1.009 126 T CB 1.899 70.774 68.868 0.012 0.000 1.118 126 T HN 0.567 nan 8.240 nan 0.000 0.497 127 A N 1.361 124.187 122.820 0.011 0.000 1.940 127 A HA -0.118 4.199 4.320 -0.006 0.000 0.219 127 A C 1.956 179.545 177.584 0.009 0.000 1.176 127 A CA 1.900 53.943 52.037 0.010 0.000 0.631 127 A CB -1.057 17.948 19.000 0.008 0.000 0.814 127 A HN 0.978 nan 8.150 nan 0.000 0.446 128 D N 0.180 120.585 120.400 0.008 0.000 2.182 128 D HA -0.235 4.401 4.640 -0.006 0.000 0.201 128 D C 1.489 177.794 176.300 0.009 0.000 0.986 128 D CA 1.403 55.408 54.000 0.008 0.000 0.847 128 D CB -0.743 40.061 40.800 0.007 0.000 0.942 128 D HN 0.707 nan 8.370 nan 0.000 0.467 129 Q N 0.766 120.573 119.800 0.011 0.000 2.482 129 Q HA 0.268 4.604 4.340 -0.006 0.000 0.209 129 Q C 1.129 177.137 176.000 0.013 0.000 0.961 129 Q CA 0.399 56.209 55.803 0.012 0.000 0.945 129 Q CB 0.177 28.924 28.738 0.015 0.000 1.012 129 Q HN 0.405 nan 8.270 nan 0.000 0.515 130 G N 1.387 110.194 108.800 0.012 0.000 2.760 130 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.246 130 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.246 130 G C -0.023 174.886 174.900 0.015 0.000 1.359 130 G CA -0.390 44.718 45.100 0.012 0.000 0.861 130 G HN 0.314 nan 8.290 nan 0.000 0.541 131 T N -0.644 113.919 114.554 0.016 0.000 2.882 131 T HA 0.515 4.861 4.350 -0.006 0.000 0.287 131 T C 0.816 175.528 174.700 0.021 0.000 1.014 131 T CA -0.035 62.077 62.100 0.018 0.000 1.049 131 T CB 0.847 69.726 68.868 0.018 0.000 1.001 131 T HN 0.767 nan 8.240 nan 0.000 0.525 132 N N 0.975 119.689 118.700 0.024 0.000 2.344 132 N HA 0.092 4.828 4.740 -0.006 0.000 0.236 132 N C -0.186 175.340 175.510 0.027 0.000 1.279 132 N CA -0.159 52.908 53.050 0.029 0.000 0.882 132 N CB 0.230 38.735 38.487 0.030 0.000 1.110 132 N HN 0.508 nan 8.380 nan 0.000 0.436 133 I N 1.158 121.746 120.570 0.029 0.000 2.353 133 I HA 0.215 4.381 4.170 -0.006 0.000 0.293 133 I C 0.397 176.532 176.117 0.029 0.000 0.992 133 I CA 0.049 61.364 61.300 0.024 0.000 1.268 133 I CB 0.687 38.699 38.000 0.021 0.000 1.387 133 I HN 0.434 nan 8.210 nan 0.000 0.478 134 Q N 4.414 124.228 119.800 0.023 0.000 2.296 134 Q HA 0.318 4.654 4.340 -0.006 0.000 0.254 134 Q C -0.712 175.287 176.000 -0.002 0.000 0.936 134 Q CA -0.507 55.311 55.803 0.025 0.000 0.834 134 Q CB 1.968 30.737 28.738 0.053 0.000 1.340 134 Q HN 0.834 nan 8.270 nan 0.000 0.428 135 T N 0.766 115.313 114.554 -0.012 0.000 2.868 135 T HA 0.345 4.691 4.350 -0.006 0.000 0.292 135 T C -1.907 172.751 174.700 -0.070 0.000 1.028 135 T CA -1.329 60.751 62.100 -0.033 0.000 1.059 135 T CB 0.865 69.718 68.868 -0.025 0.000 0.991 135 T HN 0.381 nan 8.240 nan 0.000 0.531 136 P HA -0.073 nan 4.420 nan 0.000 0.217 136 P C 1.626 178.842 177.300 -0.139 0.000 1.148 136 P CA 1.484 64.504 63.100 -0.134 0.000 0.828 136 P CB -0.289 31.345 31.700 -0.110 0.000 0.783 137 A N -0.402 122.363 122.820 -0.091 0.000 1.902 137 A HA -0.268 4.048 4.320 -0.006 0.000 0.217 137 A C 2.273 179.808 177.584 -0.080 0.000 1.181 137 A CA 1.650 53.642 52.037 -0.075 0.000 0.623 137 A CB -1.288 17.687 19.000 -0.042 0.000 0.818 137 A HN 0.194 nan 8.150 nan 0.000 0.443 138 Q N -1.227 118.534 119.800 -0.066 0.000 2.079 138 Q HA -0.098 4.238 4.340 -0.006 0.000 0.200 138 Q C 2.236 178.163 176.000 -0.121 0.000 0.974 138 Q CA 1.540 57.319 55.803 -0.040 0.000 0.840 138 Q CB -0.223 28.520 28.738 0.009 0.000 0.898 138 Q HN 0.706 nan 8.270 nan 0.000 0.430 139 M N -0.119 119.336 119.600 -0.242 0.000 2.086 139 M HA -0.190 4.286 4.480 -0.006 0.000 0.261 139 M C 2.333 178.263 176.300 -0.618 0.000 1.067 139 M CA 1.460 56.403 55.300 -0.596 0.000 1.116 139 M CB -0.334 31.962 32.600 -0.506 0.000 1.348 139 M HN 0.261 nan 8.290 nan 0.000 0.407 140 A N 0.130 122.745 122.820 -0.341 0.000 1.997 140 A HA -0.266 4.050 4.320 -0.006 0.000 0.221 140 A C 1.985 179.464 177.584 -0.174 0.000 1.172 140 A CA 2.149 54.053 52.037 -0.222 0.000 0.645 140 A CB -0.640 18.273 19.000 -0.143 0.000 0.813 140 A HN 0.369 nan 8.150 nan 0.000 0.454 141 K N -0.884 119.429 120.400 -0.145 0.000 2.020 141 K HA -0.207 4.109 4.320 -0.006 0.000 0.212 141 K C 1.631 178.266 176.600 0.058 0.000 1.050 141 K CA 2.359 58.637 56.287 -0.015 0.000 0.929 141 K CB -0.433 32.096 32.500 0.049 0.000 0.714 141 K HN 0.822 nan 8.250 nan 0.000 0.443 142 Y N -3.410 116.921 120.300 0.052 0.000 2.442 142 Y HA 0.277 4.824 4.550 -0.006 0.000 0.250 142 Y C 1.915 177.858 175.900 0.071 0.000 1.113 142 Y CA -0.038 58.126 58.100 0.106 0.000 1.273 142 Y CB -0.805 37.671 38.460 0.026 0.000 1.138 142 Y HN 0.155 nan 8.280 nan 0.000 0.522 143 H N 1.388 120.223 119.070 -0.391 0.000 2.251 143 H HA -0.269 4.283 4.556 -0.006 0.000 0.294 143 H C 2.072 177.328 175.328 -0.120 0.000 1.078 143 H CA 2.380 58.258 56.048 -0.283 0.000 1.246 143 H CB -0.100 29.458 29.762 -0.340 0.000 1.358 143 H HN 0.560 nan 8.280 nan 0.000 0.488 144 Q N -0.005 119.627 119.800 -0.279 0.000 2.133 144 Q HA -0.203 4.133 4.340 -0.006 0.000 0.208 144 Q C 1.998 177.866 176.000 -0.219 0.000 0.991 144 Q CA 2.074 57.669 55.803 -0.346 0.000 0.867 144 Q CB -0.218 28.253 28.738 -0.445 0.000 0.911 144 Q HN 0.419 nan 8.270 nan 0.000 0.417 145 F N 0.443 120.410 119.950 0.028 0.000 2.641 145 F HA -0.043 4.480 4.527 -0.007 0.000 0.298 145 F C 2.363 178.176 175.800 0.022 0.000 1.146 145 F CA 1.046 59.075 58.000 0.048 0.000 1.464 145 F CB -0.346 38.717 39.000 0.104 0.000 1.101 145 F HN 0.166 nan 8.300 nan 0.000 0.585 146 S N -1.203 114.579 115.700 0.136 0.000 2.593 146 S HA 0.182 4.648 4.470 -0.006 0.000 0.217 146 S C 1.831 176.438 174.600 0.011 0.000 0.966 146 S CA 0.323 58.565 58.200 0.070 0.000 0.914 146 S CB -0.362 62.908 63.200 0.117 0.000 0.776 146 S HN 0.254 nan 8.310 nan 0.000 0.523 147 G N 0.499 109.295 108.800 -0.007 0.000 3.371 147 G HA2 0.199 4.156 3.960 -0.006 0.000 0.248 147 G HA3 0.199 4.156 3.960 -0.006 0.000 0.248 147 G C 0.205 175.119 174.900 0.023 0.000 1.161 147 G CA -0.353 44.736 45.100 -0.019 0.000 0.796 147 G HN 0.566 nan 8.290 nan 0.000 0.539 148 C N 1.642 120.975 119.300 0.056 0.000 2.576 148 C HA 0.419 4.875 4.460 -0.006 0.000 0.401 148 C C 1.748 176.777 174.990 0.065 0.000 1.314 148 C CA -0.900 58.161 59.018 0.073 0.000 1.855 148 C CB -0.920 26.881 27.740 0.102 0.000 2.537 148 C HN 0.546 nan 8.230 nan 0.000 0.578 149 I N 2.769 123.372 120.570 0.054 0.000 3.858 149 I HA 0.305 4.471 4.170 -0.006 0.000 0.325 149 I C 0.493 176.639 176.117 0.048 0.000 1.403 149 I CA -0.138 61.185 61.300 0.038 0.000 1.169 149 I CB -0.776 37.230 38.000 0.011 0.000 1.077 149 I HN 0.709 nan 8.210 nan 0.000 0.403 150 N N 1.021 119.794 118.700 0.121 0.000 2.696 150 N HA -0.252 4.484 4.740 -0.006 0.000 0.249 150 N C 1.361 176.835 175.510 -0.059 0.000 1.090 150 N CA 1.282 54.467 53.050 0.226 0.000 0.716 150 N CB -2.198 36.447 38.487 0.263 0.000 1.020 150 N HN 0.908 nan 8.380 nan 0.000 0.548 151 C N -3.074 116.188 119.300 -0.062 0.000 2.440 151 C HA 0.293 4.749 4.460 -0.006 0.000 0.278 151 C C 2.202 177.016 174.990 -0.294 0.000 1.295 151 C CA 0.994 59.919 59.018 -0.155 0.000 1.738 151 C CB -0.928 26.771 27.740 -0.069 0.000 1.987 151 C HN 0.975 nan 8.230 nan 0.000 0.492 152 G N 0.809 109.473 108.800 -0.227 0.000 2.176 152 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.253 152 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.253 152 G C 0.700 175.667 174.900 0.111 0.000 0.979 152 G CA 0.480 45.449 45.100 -0.218 0.000 0.641 152 G HN 0.585 nan 8.290 nan 0.000 0.530 153 L N 0.655 121.912 121.223 0.056 0.000 2.043 153 L HA -0.258 4.079 4.340 -0.006 0.000 0.212 153 L C 3.378 180.303 176.870 0.092 0.000 1.075 153 L CA 2.529 57.407 54.840 0.063 0.000 0.752 153 L CB -1.227 40.828 42.059 -0.007 0.000 0.891 153 L HN 0.802 nan 8.230 nan 0.000 0.432 154 C N -2.568 116.803 119.300 0.119 0.000 2.422 154 C HA -0.151 4.305 4.460 -0.006 0.000 0.286 154 C C 2.389 177.413 174.990 0.056 0.000 1.412 154 C CA -0.209 58.848 59.018 0.065 0.000 1.786 154 C CB -1.649 26.127 27.740 0.060 0.000 1.835 154 C HN 0.412 nan 8.230 nan 0.000 0.533 155 Y N 1.747 122.024 120.300 -0.038 0.000 2.347 155 Y HA 0.270 4.817 4.550 -0.006 0.000 0.294 155 Y C 2.826 178.675 175.900 -0.085 0.000 1.117 155 Y CA 1.096 59.072 58.100 -0.207 0.000 1.184 155 Y CB -0.892 37.305 38.460 -0.438 0.000 1.047 155 Y HN 0.274 nan 8.280 nan 0.000 0.546 156 A N -0.031 122.877 122.820 0.146 0.000 2.019 156 A HA -0.072 4.245 4.320 -0.006 0.000 0.219 156 A C 2.348 180.020 177.584 0.148 0.000 1.164 156 A CA 1.659 53.769 52.037 0.122 0.000 0.644 156 A CB -0.989 18.102 19.000 0.152 0.000 0.805 156 A HN 0.367 nan 8.150 nan 0.000 0.449 157 A N -1.575 121.322 122.820 0.128 0.000 1.970 157 A HA 0.013 4.329 4.320 -0.006 0.000 0.216 157 A C 1.414 179.165 177.584 0.278 0.000 1.170 157 A CA 0.943 53.092 52.037 0.186 0.000 0.645 157 A CB -0.912 18.026 19.000 -0.103 0.000 0.816 157 A HN 0.601 nan 8.150 nan 0.000 0.447 158 C N 2.227 121.635 119.300 0.179 0.000 2.442 158 C HA 0.405 4.862 4.460 -0.006 0.000 0.362 158 C C -0.671 174.445 174.990 0.209 0.000 1.242 158 C CA -1.407 57.725 59.018 0.190 0.000 1.741 158 C CB 0.318 28.145 27.740 0.146 0.000 2.378 158 C HN 0.449 nan 8.230 nan 0.000 0.549 159 P HA -0.100 nan 4.420 nan 0.000 0.225 159 P C 1.150 178.493 177.300 0.071 0.000 1.156 159 P CA 1.259 64.417 63.100 0.096 0.000 0.787 159 P CB 0.183 31.917 31.700 0.058 0.000 0.802 160 Q N -0.825 119.021 119.800 0.077 0.000 2.079 160 Q HA -0.091 4.245 4.340 -0.006 0.000 0.200 160 Q C 2.019 178.089 176.000 0.116 0.000 0.974 160 Q CA 1.042 56.840 55.803 -0.007 0.000 0.840 160 Q CB -1.357 27.261 28.738 -0.199 0.000 0.898 160 Q HN 0.267 nan 8.270 nan 0.000 0.430 161 F N 1.045 121.116 119.950 0.201 0.000 2.134 161 F HA -0.084 4.439 4.527 -0.007 0.000 0.299 161 F C 2.018 177.858 175.800 0.067 0.000 1.097 161 F CA 1.698 59.851 58.000 0.255 0.000 1.264 161 F CB -0.557 38.525 39.000 0.138 0.000 1.001 161 F HN 0.122 nan 8.300 nan 0.000 0.479 162 G N 0.316 109.123 108.800 0.012 0.000 2.450 162 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.220 162 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.220 162 G C 1.597 176.405 174.900 -0.154 0.000 1.130 162 G CA 1.163 46.194 45.100 -0.115 0.000 0.760 162 G HN 0.455 nan 8.290 nan 0.000 0.557 163 L N -0.637 120.527 121.223 -0.099 0.000 2.554 163 L HA 0.284 4.620 4.340 -0.006 0.000 0.225 163 L C 0.575 177.384 176.870 -0.102 0.000 1.104 163 L CA -0.016 54.770 54.840 -0.089 0.000 0.866 163 L CB 0.357 42.383 42.059 -0.056 0.000 1.047 163 L HN 0.109 nan 8.230 nan 0.000 0.468 164 N N -0.324 118.304 118.700 -0.120 0.000 2.727 164 N HA 0.217 4.953 4.740 -0.006 0.000 0.252 164 N C -2.254 173.151 175.510 -0.174 0.000 1.283 164 N CA -1.692 51.307 53.050 -0.085 0.000 0.782 164 N CB 1.254 39.740 38.487 -0.002 0.000 1.199 164 N HN -0.259 nan 8.380 nan 0.000 0.520 165 P HA -0.045 nan 4.420 nan 0.000 0.228 165 P C 0.588 177.654 177.300 -0.389 0.000 1.151 165 P CA 0.874 63.596 63.100 -0.629 0.000 0.770 165 P CB 0.448 31.869 31.700 -0.465 0.000 0.786 166 E N -1.437 118.726 120.200 -0.062 0.000 2.481 166 E HA -0.010 4.336 4.350 -0.006 0.000 0.195 166 E C 0.347 177.160 176.600 0.355 0.000 1.047 166 E CA -0.093 56.406 56.400 0.165 0.000 0.867 166 E CB -0.496 29.287 29.700 0.139 0.000 0.858 166 E HN 0.255 nan 8.360 nan 0.000 0.513 167 F N 2.835 122.893 119.950 0.180 0.000 2.519 167 F HA 0.003 4.527 4.527 -0.006 0.000 0.375 167 F C 1.605 177.661 175.800 0.427 0.000 1.084 167 F CA -0.907 57.241 58.000 0.246 0.000 1.147 167 F CB 0.056 39.174 39.000 0.195 0.000 1.088 167 F HN -0.097 nan 8.300 nan 0.000 0.555 168 I N 3.847 124.474 120.570 0.095 0.000 2.315 168 I HA 0.045 4.211 4.170 -0.006 0.000 0.251 168 I C 1.063 176.934 176.117 -0.411 0.000 1.125 168 I CA 0.963 62.227 61.300 -0.060 0.000 1.392 168 I CB -1.275 36.686 38.000 -0.066 0.000 1.065 168 I HN 0.831 nan 8.210 nan 0.000 0.424 169 G N 1.172 109.099 108.800 -1.455 0.000 2.730 169 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.686 169 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.686 169 G C -1.836 172.493 174.900 -0.952 0.000 1.343 169 G CA -0.268 43.800 45.100 -1.720 0.000 0.826 169 G HN 0.156 nan 8.290 nan 0.000 0.582 170 P HA -0.145 nan 4.420 nan 0.000 0.214 170 P C 2.186 179.372 177.300 -0.190 0.000 1.163 170 P CA 3.092 65.974 63.100 -0.363 0.000 0.889 170 P CB -0.235 31.292 31.700 -0.288 0.000 0.790 171 A N 0.815 123.628 122.820 -0.012 0.000 1.859 171 A HA -0.187 4.129 4.320 -0.006 0.000 0.217 171 A C 2.577 180.129 177.584 -0.053 0.000 1.198 171 A CA 3.015 55.111 52.037 0.097 0.000 0.629 171 A CB -1.752 17.431 19.000 0.305 0.000 0.830 171 A HN 0.240 nan 8.150 nan 0.000 0.446 172 A N -0.250 122.498 122.820 -0.119 0.000 1.873 172 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 172 A C 2.175 179.679 177.584 -0.133 0.000 1.193 172 A CA 1.810 53.742 52.037 -0.176 0.000 0.629 172 A CB -0.778 18.099 19.000 -0.206 0.000 0.826 172 A HN 0.542 nan 8.150 nan 0.000 0.447 173 I N -0.636 119.839 120.570 -0.158 0.000 2.127 173 I HA -0.272 3.894 4.170 -0.006 0.000 0.241 173 I C 2.681 178.720 176.117 -0.129 0.000 1.075 173 I CA 1.921 63.133 61.300 -0.146 0.000 1.334 173 I CB -0.859 37.036 38.000 -0.176 0.000 1.040 173 I HN 0.285 nan 8.210 nan 0.000 0.405 174 T N 1.196 115.664 114.554 -0.142 0.000 2.665 174 T HA -0.236 4.110 4.350 -0.006 0.000 0.268 174 T C 1.863 176.536 174.700 -0.044 0.000 1.035 174 T CA 1.640 63.655 62.100 -0.142 0.000 1.151 174 T CB -0.425 68.399 68.868 -0.074 0.000 0.862 174 T HN 0.167 nan 8.240 nan 0.000 0.438 175 L N 1.030 122.248 121.223 -0.008 0.000 2.046 175 L HA 0.049 4.386 4.340 -0.006 0.000 0.208 175 L C 2.629 179.559 176.870 0.100 0.000 1.077 175 L CA 1.786 56.658 54.840 0.054 0.000 0.747 175 L CB -0.957 41.130 42.059 0.046 0.000 0.896 175 L HN 0.243 nan 8.230 nan 0.000 0.432 176 A N -1.393 121.448 122.820 0.034 0.000 1.883 176 A HA -0.329 3.987 4.320 -0.006 0.000 0.217 176 A C 2.280 179.896 177.584 0.053 0.000 1.186 176 A CA 1.944 54.000 52.037 0.032 0.000 0.624 176 A CB -1.064 17.920 19.000 -0.028 0.000 0.822 176 A HN 0.670 nan 8.150 nan 0.000 0.444 177 H N -0.196 118.814 119.070 -0.100 0.000 2.352 177 H HA -0.130 4.422 4.556 -0.007 0.000 0.299 177 H C 2.238 177.524 175.328 -0.069 0.000 1.097 177 H CA 1.975 57.939 56.048 -0.140 0.000 1.311 177 H CB -0.137 29.430 29.762 -0.324 0.000 1.377 177 H HN 0.377 nan 8.280 nan 0.000 0.504 178 R N -0.178 120.290 120.500 -0.053 0.000 2.096 178 R HA -0.212 4.124 4.340 -0.006 0.000 0.240 178 R C 1.628 177.759 176.300 -0.282 0.000 1.139 178 R CA 2.101 58.150 56.100 -0.086 0.000 0.952 178 R CB -0.900 29.357 30.300 -0.071 0.000 0.854 178 R HN 0.458 nan 8.270 nan 0.000 0.436 179 Y N 0.942 121.133 120.300 -0.180 0.000 2.286 179 Y HA -0.049 4.497 4.550 -0.006 0.000 0.293 179 Y C 2.364 178.144 175.900 -0.201 0.000 1.124 179 Y CA 1.330 59.296 58.100 -0.223 0.000 1.178 179 Y CB -0.283 38.056 38.460 -0.202 0.000 1.010 179 Y HN 0.187 nan 8.280 nan 0.000 0.536 180 N N 0.156 118.837 118.700 -0.031 0.000 2.104 180 N HA -0.153 4.584 4.740 -0.006 0.000 0.190 180 N C 1.330 176.784 175.510 -0.093 0.000 1.024 180 N CA 1.356 54.370 53.050 -0.060 0.000 0.853 180 N CB -0.239 38.215 38.487 -0.054 0.000 1.008 180 N HN 0.374 nan 8.380 nan 0.000 0.424 181 E N 0.585 120.681 120.200 -0.173 0.000 2.502 181 E HA -0.023 4.323 4.350 -0.006 0.000 0.194 181 E C -0.240 176.381 176.600 0.035 0.000 1.062 181 E CA 0.050 56.397 56.400 -0.089 0.000 0.867 181 E CB -0.132 29.485 29.700 -0.139 0.000 0.888 181 E HN 0.275 nan 8.360 nan 0.000 0.510 182 D N 1.140 121.467 120.400 -0.122 0.000 2.339 182 D HA -0.014 4.622 4.640 -0.006 0.000 0.256 182 D C 1.277 177.559 176.300 -0.031 0.000 1.214 182 D CA 0.042 53.927 54.000 -0.191 0.000 0.877 182 D CB 1.063 41.532 40.800 -0.552 0.000 1.111 182 D HN -0.065 nan 8.370 nan 0.000 0.478 183 S N 4.091 119.838 115.700 0.079 0.000 2.440 183 S HA -0.180 4.286 4.470 -0.006 0.000 0.238 183 S C 1.503 176.118 174.600 0.024 0.000 1.010 183 S CA 0.777 59.020 58.200 0.071 0.000 0.972 183 S CB -0.006 63.251 63.200 0.096 0.000 0.774 183 S HN 0.528 nan 8.310 nan 0.000 0.501 184 R N 0.841 121.317 120.500 -0.040 0.000 2.297 184 R HA 0.264 4.600 4.340 -0.006 0.000 0.197 184 R C -0.120 175.991 176.300 -0.315 0.000 0.943 184 R CA 0.598 56.634 56.100 -0.106 0.000 1.038 184 R CB -0.031 30.234 30.300 -0.057 0.000 0.957 184 R HN 0.575 nan 8.270 nan 0.000 0.484 185 D N -0.457 119.760 120.400 -0.305 0.000 2.185 185 D HA 0.105 4.741 4.640 -0.006 0.000 0.247 185 D C -0.825 175.235 176.300 -0.400 0.000 1.027 185 D CA -0.641 53.147 54.000 -0.354 0.000 0.861 185 D CB 0.827 41.560 40.800 -0.112 0.000 1.202 185 D HN 0.133 nan 8.370 nan 0.000 0.453 186 H N 1.819 120.888 119.070 -0.001 0.000 2.439 186 H HA 0.465 5.017 4.556 -0.006 0.000 0.230 186 H C 0.459 175.774 175.328 -0.022 0.000 1.420 186 H CA -0.838 55.206 56.048 -0.007 0.000 1.305 186 H CB 1.499 31.261 29.762 0.001 0.000 1.667 186 H HN 0.436 nan 8.280 nan 0.000 0.515 187 G N 0.483 109.290 108.800 0.013 0.000 4.110 187 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.292 187 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.292 187 G C 1.151 176.024 174.900 -0.045 0.000 1.020 187 G CA -0.369 44.709 45.100 -0.037 0.000 0.808 187 G HN 0.303 nan 8.290 nan 0.000 0.474 188 K N 1.595 121.991 120.400 -0.007 0.000 2.059 188 K HA -0.204 4.112 4.320 -0.006 0.000 0.212 188 K C 2.547 179.145 176.600 -0.002 0.000 1.050 188 K CA 2.035 58.322 56.287 -0.002 0.000 0.927 188 K CB -0.026 32.488 32.500 0.024 0.000 0.714 188 K HN 0.405 nan 8.250 nan 0.000 0.447 189 K N 0.194 120.598 120.400 0.006 0.000 2.103 189 K HA -0.155 4.161 4.320 -0.006 0.000 0.207 189 K C 1.566 178.161 176.600 -0.008 0.000 1.048 189 K CA 1.546 57.837 56.287 0.006 0.000 0.930 189 K CB -0.201 32.304 32.500 0.009 0.000 0.716 189 K HN 0.141 nan 8.250 nan 0.000 0.444 190 E N 1.067 121.251 120.200 -0.027 0.000 2.409 190 E HA -0.105 4.241 4.350 -0.006 0.000 0.198 190 E C 1.730 178.293 176.600 -0.062 0.000 1.024 190 E CA 0.869 57.242 56.400 -0.046 0.000 0.861 190 E CB 0.002 29.660 29.700 -0.070 0.000 0.788 190 E HN 0.473 nan 8.360 nan 0.000 0.521 191 R N -0.663 119.802 120.500 -0.058 0.000 2.250 191 R HA 0.211 4.547 4.340 -0.006 0.000 0.194 191 R C 2.145 178.434 176.300 -0.019 0.000 0.927 191 R CA -0.111 55.954 56.100 -0.059 0.000 1.052 191 R CB 0.045 30.298 30.300 -0.078 0.000 1.055 191 R HN 0.033 nan 8.270 nan 0.000 0.537 192 M N 1.117 120.719 119.600 0.004 0.000 2.082 192 M HA -0.119 4.357 4.480 -0.006 0.000 0.258 192 M C 2.441 178.771 176.300 0.049 0.000 1.069 192 M CA 1.847 57.167 55.300 0.034 0.000 1.102 192 M CB -1.167 31.462 32.600 0.048 0.000 1.336 192 M HN 0.176 nan 8.290 nan 0.000 0.404 193 A N 0.013 122.857 122.820 0.039 0.000 1.884 193 A HA -0.251 4.065 4.320 -0.006 0.000 0.219 193 A C 2.173 179.795 177.584 0.063 0.000 1.197 193 A CA 1.874 53.942 52.037 0.052 0.000 0.637 193 A CB -0.799 18.221 19.000 0.032 0.000 0.827 193 A HN 0.534 nan 8.150 nan 0.000 0.450 194 Q N -0.560 119.262 119.800 0.037 0.000 2.084 194 Q HA -0.085 4.251 4.340 -0.006 0.000 0.202 194 Q C 2.215 178.245 176.000 0.050 0.000 0.978 194 Q CA 1.344 57.170 55.803 0.037 0.000 0.844 194 Q CB -0.433 28.306 28.738 0.002 0.000 0.898 194 Q HN 0.759 nan 8.270 nan 0.000 0.426 195 L N 0.836 122.077 121.223 0.031 0.000 2.156 195 L HA -0.144 4.193 4.340 -0.006 0.000 0.208 195 L C 1.600 178.505 176.870 0.058 0.000 1.095 195 L CA 0.672 55.516 54.840 0.008 0.000 0.770 195 L CB -0.323 41.721 42.059 -0.026 0.000 0.914 195 L HN 0.176 nan 8.230 nan 0.000 0.439 196 N N -0.306 118.484 118.700 0.151 0.000 2.446 196 N HA -0.047 4.689 4.740 -0.006 0.000 0.179 196 N C 1.013 176.748 175.510 0.375 0.000 1.054 196 N CA 0.442 53.680 53.050 0.314 0.000 0.905 196 N CB -0.112 38.534 38.487 0.264 0.000 0.973 196 N HN 0.273 nan 8.380 nan 0.000 0.448 197 S N 0.293 116.139 115.700 0.244 0.000 2.576 197 S HA -0.037 4.429 4.470 -0.006 0.000 0.272 197 S C 1.382 176.153 174.600 0.284 0.000 1.352 197 S CA -0.299 58.032 58.200 0.217 0.000 1.021 197 S CB 1.278 64.571 63.200 0.156 0.000 0.887 197 S HN 0.075 nan 8.310 nan 0.000 0.542 198 Q N 1.599 121.528 119.800 0.216 0.000 2.135 198 Q HA -0.132 4.205 4.340 -0.006 0.000 0.204 198 Q C 1.437 177.563 176.000 0.210 0.000 0.981 198 Q CA 2.132 58.059 55.803 0.205 0.000 0.856 198 Q CB -0.491 28.317 28.738 0.116 0.000 0.902 198 Q HN 0.811 nan 8.270 nan 0.000 0.425 199 N N -0.079 118.746 118.700 0.208 0.000 2.550 199 N HA -0.009 4.727 4.740 -0.006 0.000 0.186 199 N C 0.662 176.388 175.510 0.360 0.000 1.110 199 N CA 0.842 54.058 53.050 0.278 0.000 0.912 199 N CB -0.153 38.480 38.487 0.243 0.000 0.968 199 N HN 0.334 nan 8.380 nan 0.000 0.448 200 G N 0.407 109.363 108.800 0.260 0.000 2.735 200 G HA2 0.114 4.070 3.960 -0.006 0.000 0.192 200 G HA3 0.114 4.070 3.960 -0.006 0.000 0.192 200 G C 1.428 176.418 174.900 0.150 0.000 1.547 200 G CA 0.408 45.618 45.100 0.184 0.000 1.080 200 G HN 0.068 nan 8.290 nan 0.000 0.569 201 V N -2.989 116.847 119.914 -0.129 0.000 2.688 201 V HA -0.137 3.979 4.120 -0.006 0.000 0.256 201 V C 2.084 177.948 176.094 -0.383 0.000 1.084 201 V CA 1.709 63.805 62.300 -0.341 0.000 1.103 201 V CB -1.066 30.352 31.823 -0.674 0.000 0.688 201 V HN 0.606 nan 8.190 nan 0.000 0.480 202 W N 0.430 121.739 121.300 0.015 0.000 2.961 202 W HA 0.202 4.858 4.660 -0.006 0.000 0.240 202 W C 2.291 178.743 176.519 -0.110 0.000 1.305 202 W CA 0.457 57.781 57.345 -0.035 0.000 1.465 202 W CB -0.247 29.206 29.460 -0.011 0.000 1.135 202 W HN 0.171 nan 8.180 nan 0.000 0.688 203 S N -0.875 114.777 115.700 -0.080 0.000 2.575 203 S HA 0.004 4.470 4.470 -0.006 0.000 0.215 203 S C 0.536 174.801 174.600 -0.559 0.000 0.966 203 S CA -0.221 57.737 58.200 -0.403 0.000 0.911 203 S CB -0.113 62.615 63.200 -0.787 0.000 0.780 203 S HN 0.181 nan 8.310 nan 0.000 0.514 204 C N 4.081 123.168 119.300 -0.354 0.000 2.373 204 C HA 0.419 4.875 4.460 -0.006 0.000 0.354 204 C C 1.818 176.765 174.990 -0.072 0.000 1.249 204 C CA -0.345 58.533 59.018 -0.234 0.000 1.784 204 C CB -0.618 27.027 27.740 -0.158 0.000 2.408 204 C HN 0.567 nan 8.230 nan 0.000 0.542 205 T N 2.321 116.855 114.554 -0.033 0.000 3.206 205 T HA 0.172 4.518 4.350 -0.006 0.000 0.253 205 T C 0.608 175.414 174.700 0.176 0.000 1.042 205 T CA -0.268 61.867 62.100 0.058 0.000 0.931 205 T CB -0.704 68.178 68.868 0.023 0.000 1.029 205 T HN 0.984 nan 8.240 nan 0.000 0.564 206 F N 0.836 120.775 119.950 -0.018 0.000 2.969 206 F HA -0.299 4.225 4.527 -0.006 0.000 0.273 206 F C 0.715 176.526 175.800 0.018 0.000 0.986 206 F CA -0.447 57.554 58.000 0.002 0.000 0.926 206 F CB -1.383 37.618 39.000 0.002 0.000 0.887 206 F HN 0.129 nan 8.300 nan 0.000 0.816 207 V N 0.638 120.711 119.914 0.265 0.000 2.427 207 V HA -0.134 3.982 4.120 -0.006 0.000 0.248 207 V C 2.170 178.439 176.094 0.291 0.000 1.051 207 V CA 2.054 64.481 62.300 0.212 0.000 1.048 207 V CB -0.835 31.073 31.823 0.141 0.000 0.666 207 V HN 1.216 nan 8.190 nan 0.000 0.456 208 G N -1.578 107.399 108.800 0.295 0.000 2.148 208 G HA2 -0.385 3.571 3.960 -0.006 0.000 0.254 208 G HA3 -0.385 3.571 3.960 -0.006 0.000 0.254 208 G C 0.597 175.660 174.900 0.271 0.000 0.981 208 G CA 0.573 45.851 45.100 0.297 0.000 0.670 208 G HN 0.471 nan 8.290 nan 0.000 0.528 209 Y N 1.039 121.395 120.300 0.094 0.000 2.395 209 Y HA -0.023 4.523 4.550 -0.006 0.000 0.293 209 Y C 2.958 178.896 175.900 0.063 0.000 1.123 209 Y CA 1.171 59.317 58.100 0.077 0.000 1.227 209 Y CB -0.716 37.785 38.460 0.068 0.000 1.012 209 Y HN 0.680 nan 8.280 nan 0.000 0.552 210 C N -1.312 118.004 119.300 0.028 0.000 2.367 210 C HA -0.240 4.216 4.460 -0.006 0.000 0.276 210 C C 2.783 177.742 174.990 -0.053 0.000 1.195 210 C CA 1.438 60.425 59.018 -0.052 0.000 1.756 210 C CB -1.564 26.154 27.740 -0.038 0.000 2.046 210 C HN 0.490 nan 8.230 nan 0.000 0.453 211 S N 0.516 116.223 115.700 0.012 0.000 2.419 211 S HA -0.129 4.337 4.470 -0.006 0.000 0.233 211 S C 1.916 176.546 174.600 0.050 0.000 1.016 211 S CA 1.213 59.444 58.200 0.052 0.000 0.974 211 S CB -0.425 62.833 63.200 0.097 0.000 0.786 211 S HN 0.608 nan 8.310 nan 0.000 0.492 212 E N 0.935 121.148 120.200 0.023 0.000 2.107 212 E HA -0.076 4.270 4.350 -0.006 0.000 0.191 212 E C 2.310 178.862 176.600 -0.079 0.000 0.982 212 E CA 1.286 57.703 56.400 0.029 0.000 0.809 212 E CB -0.137 29.652 29.700 0.149 0.000 0.756 212 E HN 0.567 nan 8.360 nan 0.000 0.459 213 V N -1.077 118.692 119.914 -0.242 0.000 3.174 213 V HA 0.102 4.218 4.120 -0.006 0.000 0.254 213 V C 1.572 177.581 176.094 -0.142 0.000 1.120 213 V CA -0.070 62.094 62.300 -0.228 0.000 1.114 213 V CB -0.758 30.849 31.823 -0.359 0.000 0.756 213 V HN 0.136 nan 8.190 nan 0.000 0.467 214 C N 5.370 124.602 119.300 -0.113 0.000 2.551 214 C HA 0.203 4.659 4.460 -0.006 0.000 0.400 214 C C 0.341 175.219 174.990 -0.187 0.000 1.460 214 C CA -0.326 58.636 59.018 -0.094 0.000 1.447 214 C CB -0.114 27.607 27.740 -0.032 0.000 2.401 214 C HN 0.583 nan 8.230 nan 0.000 0.623 215 P HA -0.102 nan 4.420 nan 0.000 0.222 215 P C 0.833 177.979 177.300 -0.256 0.000 1.147 215 P CA 1.442 64.417 63.100 -0.209 0.000 0.790 215 P CB 0.025 31.662 31.700 -0.104 0.000 0.780 216 K N -1.328 118.974 120.400 -0.162 0.000 2.372 216 K HA 0.056 4.373 4.320 -0.006 0.000 0.200 216 K C -0.196 176.399 176.600 -0.009 0.000 1.022 216 K CA -0.365 55.875 56.287 -0.078 0.000 1.125 216 K CB -0.793 31.696 32.500 -0.018 0.000 0.855 216 K HN 0.320 nan 8.250 nan 0.000 0.524 217 H N -0.802 118.276 119.070 0.013 0.000 2.592 217 H HA -0.122 4.430 4.556 -0.006 0.000 0.323 217 H C 0.735 176.067 175.328 0.007 0.000 1.117 217 H CA 0.056 56.110 56.048 0.011 0.000 1.120 217 H CB -1.537 28.227 29.762 0.002 0.000 1.561 217 H HN -0.086 nan 8.280 nan 0.000 0.409 218 V N -0.294 119.694 119.914 0.124 0.000 3.565 218 V HA -0.047 4.069 4.120 -0.006 0.000 0.260 218 V C 1.310 177.521 176.094 0.196 0.000 1.231 218 V CA 0.873 63.250 62.300 0.129 0.000 1.100 218 V CB 0.287 32.194 31.823 0.140 0.000 0.807 218 V HN 0.826 nan 8.190 nan 0.000 0.454 219 D N 0.262 120.760 120.400 0.165 0.000 2.699 219 D HA -0.146 4.490 4.640 -0.006 0.000 0.239 219 D C -0.993 175.419 176.300 0.188 0.000 1.136 219 D CA 0.907 55.010 54.000 0.171 0.000 0.668 219 D CB -0.340 40.563 40.800 0.172 0.000 1.060 219 D HN 0.329 nan 8.370 nan 0.000 0.429 220 P HA -0.234 nan 4.420 nan 0.000 0.216 220 P C 1.471 178.703 177.300 -0.115 0.000 1.150 220 P CA 2.085 65.188 63.100 0.005 0.000 0.843 220 P CB -0.121 31.567 31.700 -0.019 0.000 0.787 221 A N 0.999 123.745 122.820 -0.123 0.000 1.903 221 A HA -0.218 4.098 4.320 -0.006 0.000 0.219 221 A C 2.558 179.931 177.584 -0.353 0.000 1.191 221 A CA 2.863 54.713 52.037 -0.312 0.000 0.638 221 A CB -1.670 17.152 19.000 -0.297 0.000 0.823 221 A HN 0.269 nan 8.150 nan 0.000 0.451 222 A N -0.566 122.189 122.820 -0.108 0.000 1.972 222 A HA 0.155 4.471 4.320 -0.006 0.000 0.219 222 A C 2.463 179.953 177.584 -0.156 0.000 1.169 222 A CA 2.132 54.164 52.037 -0.008 0.000 0.635 222 A CB -0.900 18.230 19.000 0.218 0.000 0.810 222 A HN 1.159 nan 8.150 nan 0.000 0.446 223 A N -0.160 122.445 122.820 -0.358 0.000 1.968 223 A HA 0.013 4.330 4.320 -0.006 0.000 0.217 223 A C 2.064 179.214 177.584 -0.724 0.000 1.169 223 A CA 1.309 52.824 52.037 -0.869 0.000 0.638 223 A CB -0.507 17.845 19.000 -1.080 0.000 0.812 223 A HN 0.504 nan 8.150 nan 0.000 0.446 224 I N -0.975 119.309 120.570 -0.478 0.000 2.252 224 I HA -0.244 3.922 4.170 -0.006 0.000 0.245 224 I C 2.734 178.608 176.117 -0.406 0.000 1.102 224 I CA 1.633 62.687 61.300 -0.409 0.000 1.385 224 I CB -0.332 37.470 38.000 -0.331 0.000 1.064 224 I HN 0.374 nan 8.210 nan 0.000 0.414 225 Q N 1.316 120.895 119.800 -0.368 0.000 1.993 225 Q HA -0.246 4.091 4.340 -0.006 0.000 0.202 225 Q C 2.184 178.058 176.000 -0.210 0.000 0.984 225 Q CA 1.871 57.540 55.803 -0.223 0.000 0.837 225 Q CB -0.239 28.451 28.738 -0.080 0.000 0.902 225 Q HN 0.421 nan 8.270 nan 0.000 0.423 226 Q N -1.154 118.491 119.800 -0.260 0.000 2.197 226 Q HA -0.144 4.192 4.340 -0.006 0.000 0.207 226 Q C 1.848 177.675 176.000 -0.288 0.000 0.984 226 Q CA 1.211 56.871 55.803 -0.238 0.000 0.869 226 Q CB -0.344 28.229 28.738 -0.274 0.000 0.906 226 Q HN 0.581 nan 8.270 nan 0.000 0.426 227 G N 0.609 109.129 108.800 -0.466 0.000 2.430 227 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.216 227 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.216 227 G C 1.242 175.965 174.900 -0.294 0.000 1.146 227 G CA 0.274 45.181 45.100 -0.323 0.000 0.793 227 G HN 0.164 nan 8.290 nan 0.000 0.537 228 K N 0.002 120.175 120.400 -0.379 0.000 2.026 228 K HA -0.046 4.270 4.320 -0.006 0.000 0.208 228 K C 2.603 179.133 176.600 -0.117 0.000 1.048 228 K CA 1.172 57.171 56.287 -0.481 0.000 0.929 228 K CB -0.239 32.010 32.500 -0.418 0.000 0.713 228 K HN 0.188 nan 8.250 nan 0.000 0.439 229 V N 1.137 121.027 119.914 -0.040 0.000 2.287 229 V HA -0.239 3.877 4.120 -0.006 0.000 0.248 229 V C 2.119 178.263 176.094 0.084 0.000 1.053 229 V CA 1.904 64.237 62.300 0.055 0.000 1.027 229 V CB -0.422 31.431 31.823 0.051 0.000 0.646 229 V HN 0.300 nan 8.190 nan 0.000 0.447 230 E N -0.067 120.166 120.200 0.054 0.000 2.150 230 E HA -0.141 4.205 4.350 -0.006 0.000 0.193 230 E C 2.460 179.131 176.600 0.119 0.000 0.985 230 E CA 1.294 57.746 56.400 0.087 0.000 0.814 230 E CB -0.397 29.356 29.700 0.087 0.000 0.752 230 E HN 0.471 nan 8.360 nan 0.000 0.466 231 S N -0.957 114.815 115.700 0.120 0.000 2.383 231 S HA -0.098 4.368 4.470 -0.006 0.000 0.227 231 S C 1.940 176.765 174.600 0.376 0.000 1.026 231 S CA 1.435 59.784 58.200 0.249 0.000 0.981 231 S CB -0.166 63.182 63.200 0.247 0.000 0.818 231 S HN 0.250 nan 8.310 nan 0.000 0.472 232 S N 1.222 117.133 115.700 0.352 0.000 2.371 232 S HA 0.051 4.517 4.470 -0.006 0.000 0.224 232 S C 1.880 176.621 174.600 0.236 0.000 1.029 232 S CA 0.583 58.959 58.200 0.293 0.000 0.978 232 S CB -0.223 63.122 63.200 0.241 0.000 0.833 232 S HN 0.469 nan 8.310 nan 0.000 0.466 233 K N 1.078 121.587 120.400 0.181 0.000 2.020 233 K HA -0.210 4.106 4.320 -0.006 0.000 0.212 233 K C 1.907 178.602 176.600 0.159 0.000 1.050 233 K CA 1.837 58.211 56.287 0.146 0.000 0.929 233 K CB -0.487 32.081 32.500 0.113 0.000 0.714 233 K HN 0.248 nan 8.250 nan 0.000 0.443 234 D N 0.091 120.593 120.400 0.169 0.000 2.149 234 D HA -0.173 4.463 4.640 -0.006 0.000 0.198 234 D C 1.725 178.123 176.300 0.164 0.000 0.990 234 D CA 0.880 54.968 54.000 0.146 0.000 0.839 234 D CB -0.130 40.757 40.800 0.144 0.000 0.948 234 D HN 0.155 nan 8.370 nan 0.000 0.460 235 F N -0.051 119.952 119.950 0.087 0.000 2.134 235 F HA -0.137 4.386 4.527 -0.007 0.000 0.299 235 F C 1.989 177.812 175.800 0.038 0.000 1.097 235 F CA 0.865 58.902 58.000 0.061 0.000 1.264 235 F CB -0.170 38.864 39.000 0.056 0.000 1.001 235 F HN 0.022 nan 8.300 nan 0.000 0.479 236 L N 0.544 121.958 121.223 0.318 0.000 2.005 236 L HA -0.182 4.154 4.340 -0.006 0.000 0.207 236 L C 2.214 179.124 176.870 0.068 0.000 1.072 236 L CA 1.794 56.757 54.840 0.205 0.000 0.744 236 L CB -0.738 41.425 42.059 0.173 0.000 0.895 236 L HN 0.185 nan 8.230 nan 0.000 0.433 237 I N -0.428 120.177 120.570 0.058 0.000 2.145 237 I HA -0.392 3.774 4.170 -0.006 0.000 0.244 237 I C 2.444 178.548 176.117 -0.021 0.000 1.075 237 I CA 1.602 62.915 61.300 0.022 0.000 1.332 237 I CB -0.713 37.305 38.000 0.030 0.000 1.033 237 I HN 0.342 nan 8.210 nan 0.000 0.410 238 A N -0.519 122.263 122.820 -0.063 0.000 2.119 238 A HA -0.095 4.221 4.320 -0.006 0.000 0.216 238 A C 2.301 179.781 177.584 -0.174 0.000 1.152 238 A CA 1.723 53.688 52.037 -0.120 0.000 0.708 238 A CB -0.703 18.204 19.000 -0.155 0.000 0.805 238 A HN 0.393 nan 8.150 nan 0.000 0.460 239 T N 0.170 114.611 114.554 -0.188 0.000 2.896 239 T HA 0.066 4.412 4.350 -0.006 0.000 0.263 239 T C 1.370 176.033 174.700 -0.061 0.000 1.050 239 T CA 1.016 63.025 62.100 -0.152 0.000 1.140 239 T CB -0.225 68.589 68.868 -0.090 0.000 0.877 239 T HN 0.399 nan 8.240 nan 0.000 0.457 240 L N 1.274 122.478 121.223 -0.031 0.000 2.611 240 L HA 0.230 4.566 4.340 -0.006 0.000 0.229 240 L C 1.005 177.866 176.870 -0.016 0.000 1.137 240 L CA -0.018 54.816 54.840 -0.011 0.000 0.901 240 L CB -0.222 41.843 42.059 0.009 0.000 1.098 240 L HN 0.061 nan 8.230 nan 0.000 0.456 241 K N 2.236 122.618 120.400 -0.030 0.000 2.231 241 K HA 0.248 4.564 4.320 -0.006 0.000 0.275 241 K C -2.026 174.558 176.600 -0.027 0.000 1.105 241 K CA -1.363 54.909 56.287 -0.025 0.000 0.931 241 K CB 1.164 33.648 32.500 -0.027 0.000 1.296 241 K HN -0.074 nan 8.250 nan 0.000 0.446 242 P HA 0.042 nan 4.420 nan 0.000 0.240 242 P C -0.019 177.272 177.300 -0.015 0.000 1.190 242 P CA -0.117 62.973 63.100 -0.017 0.000 0.781 242 P CB 0.345 32.038 31.700 -0.011 0.000 0.931 243 R N 0.000 120.492 120.500 -0.013 0.000 2.786 243 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 243 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 243 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535