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 1xko_1_B DATA FIRST_RESID -3 DATA SEQUENCE GSHMMDARIV NALIGSVYET IRDVLGIEPK TGKPSTVSHI EIPHSLVTVI DATA SEQUENCE GITGGIEGSL IYSFSSETAL KVVSAMMGGM EYNQLDELAL SAIGELGNMT DATA SEQUENCE AGKLAMKLEH LGKHVDITPP TVVSGRDLKI KSFGVILKLP ISVFSEEDFD DATA SEQUENCE LHLSVKSGG 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 -3 G C 0.000 174.949 174.900 0.081 0.000 0.946 -3 G CA 0.000 45.137 45.100 0.062 0.000 0.502 -2 S N 1.313 117.049 115.700 0.059 0.000 2.584 -2 S HA 0.446 4.955 4.470 0.064 0.000 0.273 -2 S C 1.075 175.713 174.600 0.062 0.000 1.311 -2 S CA -0.414 57.800 58.200 0.023 0.000 1.034 -2 S CB 0.762 63.950 63.200 -0.019 0.000 0.939 -2 S HN 0.837 nan 8.310 nan 0.000 0.513 -1 H N 0.865 119.952 119.070 0.028 0.000 3.255 -1 H HA 0.439 5.037 4.556 0.070 0.000 0.256 -1 H C 0.176 175.520 175.328 0.025 0.000 1.049 -1 H CA -0.194 55.870 56.048 0.027 0.000 1.202 -1 H CB 0.316 30.092 29.762 0.023 0.000 1.497 -1 H HN 0.518 nan 8.280 nan 0.000 0.503 0 M N 0.797 120.091 119.600 -0.511 0.000 2.744 0 M HA 0.518 5.037 4.480 0.064 0.000 0.283 0 M C -1.866 174.314 176.300 -0.199 0.000 1.275 0 M CA -1.041 54.068 55.300 -0.319 0.000 0.796 0 M CB 3.576 35.906 32.600 -0.449 0.000 1.739 0 M HN 0.105 nan 8.290 nan 0.000 0.454 1 M N 3.259 122.792 119.600 -0.111 0.000 2.149 1 M HA 0.234 4.753 4.480 0.064 0.000 0.273 1 M C -1.506 174.767 176.300 -0.046 0.000 0.972 1 M CA -0.556 54.705 55.300 -0.065 0.000 0.984 1 M CB 1.406 33.987 32.600 -0.032 0.000 1.699 1 M HN 0.828 nan 8.290 nan 0.000 0.462 2 D N 3.097 123.472 120.400 -0.042 0.000 2.601 2 D HA 0.010 4.689 4.640 0.064 0.000 0.229 2 D C 1.035 177.327 176.300 -0.015 0.000 1.140 2 D CA 1.067 55.052 54.000 -0.024 0.000 0.862 2 D CB 1.230 42.020 40.800 -0.016 0.000 1.192 2 D HN 0.683 nan 8.370 nan 0.000 0.480 3 A N 4.654 127.469 122.820 -0.009 0.000 1.933 3 A HA -0.192 4.166 4.320 0.064 0.000 0.218 3 A C 2.164 179.744 177.584 -0.006 0.000 1.175 3 A CA 1.505 53.539 52.037 -0.006 0.000 0.628 3 A CB -0.292 18.707 19.000 -0.002 0.000 0.814 3 A HN 0.728 nan 8.150 nan 0.000 0.444 4 R N -0.538 119.959 120.500 -0.004 0.000 2.105 4 R HA -0.087 4.291 4.340 0.064 0.000 0.239 4 R C 1.877 178.172 176.300 -0.008 0.000 1.135 4 R CA 1.689 57.786 56.100 -0.004 0.000 0.967 4 R CB -0.448 29.853 30.300 0.000 0.000 0.861 4 R HN 0.615 nan 8.270 nan 0.000 0.442 5 I N -0.179 120.386 120.570 -0.008 0.000 2.353 5 I HA -0.225 3.983 4.170 0.064 0.000 0.248 5 I C 2.026 178.134 176.117 -0.014 0.000 1.119 5 I CA 0.918 62.212 61.300 -0.010 0.000 1.417 5 I CB -0.130 37.866 38.000 -0.007 0.000 1.078 5 I HN -0.012 nan 8.210 nan 0.000 0.421 6 V N 1.184 121.090 119.914 -0.013 0.000 2.307 6 V HA -0.245 3.914 4.120 0.064 0.000 0.245 6 V C 2.084 178.166 176.094 -0.021 0.000 1.045 6 V CA 1.824 64.113 62.300 -0.017 0.000 1.024 6 V CB -0.861 30.953 31.823 -0.014 0.000 0.651 6 V HN 0.459 nan 8.190 nan 0.000 0.449 7 N N 0.691 119.383 118.700 -0.013 0.000 2.309 7 N HA -0.079 4.699 4.740 0.064 0.000 0.182 7 N C 1.793 177.294 175.510 -0.015 0.000 1.018 7 N CA 1.531 54.577 53.050 -0.008 0.000 0.876 7 N CB -0.297 38.188 38.487 -0.002 0.000 0.972 7 N HN 0.525 nan 8.380 nan 0.000 0.434 8 A N 0.659 123.465 122.820 -0.023 0.000 2.016 8 A HA 0.016 4.374 4.320 0.064 0.000 0.217 8 A C 2.189 179.748 177.584 -0.041 0.000 1.162 8 A CA 0.464 52.480 52.037 -0.035 0.000 0.662 8 A CB -0.333 18.644 19.000 -0.037 0.000 0.812 8 A HN 0.192 nan 8.150 nan 0.000 0.450 9 L N 0.172 121.371 121.223 -0.040 0.000 2.007 9 L HA -0.027 4.352 4.340 0.064 0.000 0.205 9 L C 2.208 179.027 176.870 -0.085 0.000 1.073 9 L CA 1.730 56.539 54.840 -0.052 0.000 0.744 9 L CB -0.496 41.537 42.059 -0.042 0.000 0.898 9 L HN 0.400 nan 8.230 nan 0.000 0.435 10 I N -0.156 120.362 120.570 -0.088 0.000 2.194 10 I HA -0.285 3.923 4.170 0.064 0.000 0.246 10 I C 2.466 178.511 176.117 -0.121 0.000 1.093 10 I CA 1.494 62.707 61.300 -0.145 0.000 1.355 10 I CB -1.240 36.714 38.000 -0.076 0.000 1.046 10 I HN 0.485 nan 8.210 nan 0.000 0.413 11 G N 0.004 108.799 108.800 -0.009 0.000 2.418 11 G HA2 -0.230 3.769 3.960 0.064 0.000 0.217 11 G HA3 -0.230 3.769 3.960 0.064 0.000 0.217 11 G C 1.734 176.639 174.900 0.007 0.000 1.158 11 G CA 0.964 46.100 45.100 0.059 0.000 0.771 11 G HN 0.379 nan 8.290 nan 0.000 0.545 12 S N -0.073 115.597 115.700 -0.050 0.000 2.419 12 S HA -0.075 4.434 4.470 0.064 0.000 0.233 12 S C 2.436 176.972 174.600 -0.107 0.000 1.016 12 S CA 0.956 59.115 58.200 -0.068 0.000 0.974 12 S CB -0.068 63.091 63.200 -0.068 0.000 0.786 12 S HN 0.201 nan 8.310 nan 0.000 0.492 13 V N 0.525 120.333 119.914 -0.176 0.000 2.323 13 V HA -0.152 4.007 4.120 0.064 0.000 0.244 13 V C 1.914 177.848 176.094 -0.267 0.000 1.041 13 V CA 1.517 63.650 62.300 -0.278 0.000 1.025 13 V CB -0.789 30.797 31.823 -0.395 0.000 0.656 13 V HN 0.406 nan 8.190 nan 0.000 0.451 14 Y N 1.077 121.293 120.300 -0.140 0.000 2.049 14 Y HA -0.228 4.360 4.550 0.062 0.000 0.277 14 Y C 2.650 178.474 175.900 -0.128 0.000 1.143 14 Y CA 1.732 59.750 58.100 -0.136 0.000 1.115 14 Y CB -0.850 37.546 38.460 -0.107 0.000 0.975 14 Y HN 0.295 nan 8.280 nan 0.000 0.487 15 E N -0.826 119.420 120.200 0.076 0.000 2.097 15 E HA -0.217 4.172 4.350 0.064 0.000 0.196 15 E C 2.019 178.597 176.600 -0.038 0.000 1.000 15 E CA 2.011 58.413 56.400 0.004 0.000 0.804 15 E CB -0.313 29.381 29.700 -0.011 0.000 0.740 15 E HN 0.478 nan 8.360 nan 0.000 0.454 16 T N 1.435 115.947 114.554 -0.069 0.000 2.698 16 T HA -0.112 4.276 4.350 0.064 0.000 0.260 16 T C 2.111 176.738 174.700 -0.122 0.000 1.044 16 T CA 1.217 63.261 62.100 -0.094 0.000 1.149 16 T CB -0.283 68.518 68.868 -0.111 0.000 0.864 16 T HN 0.262 nan 8.240 nan 0.000 0.419 17 I N 0.762 121.222 120.570 -0.184 0.000 2.567 17 I HA -0.018 4.190 4.170 0.064 0.000 0.257 17 I C 2.345 178.365 176.117 -0.161 0.000 1.184 17 I CA 1.360 62.524 61.300 -0.227 0.000 1.451 17 I CB -0.252 37.508 38.000 -0.400 0.000 1.089 17 I HN -0.056 nan 8.210 nan 0.000 0.441 18 R N 1.331 121.766 120.500 -0.109 0.000 2.061 18 R HA -0.149 4.229 4.340 0.064 0.000 0.230 18 R C 1.754 178.019 176.300 -0.058 0.000 1.140 18 R CA 2.257 58.314 56.100 -0.073 0.000 0.940 18 R CB -0.784 29.493 30.300 -0.039 0.000 0.839 18 R HN 0.446 nan 8.270 nan 0.000 0.429 19 D N -0.043 120.327 120.400 -0.050 0.000 2.178 19 D HA -0.088 4.591 4.640 0.064 0.000 0.202 19 D C 1.868 178.148 176.300 -0.034 0.000 0.974 19 D CA 0.946 54.924 54.000 -0.037 0.000 0.841 19 D CB 0.212 40.993 40.800 -0.032 0.000 0.953 19 D HN 0.115 nan 8.370 nan 0.000 0.478 20 V N 0.397 120.283 119.914 -0.045 0.000 2.825 20 V HA 0.001 4.159 4.120 0.064 0.000 0.246 20 V C 2.270 178.348 176.094 -0.027 0.000 1.068 20 V CA 0.660 62.940 62.300 -0.033 0.000 1.088 20 V CB 0.180 31.980 31.823 -0.038 0.000 0.733 20 V HN 0.131 nan 8.190 nan 0.000 0.468 21 L N -0.021 121.172 121.223 -0.050 0.000 2.556 21 L HA 0.403 4.781 4.340 0.064 0.000 0.226 21 L C 1.723 178.585 176.870 -0.014 0.000 1.089 21 L CA 0.879 55.701 54.840 -0.030 0.000 0.864 21 L CB 0.100 42.100 42.059 -0.098 0.000 1.067 21 L HN 0.524 nan 8.230 nan 0.000 0.477 22 G N 1.557 110.337 108.800 -0.034 0.000 2.143 22 G HA2 -0.278 3.720 3.960 0.064 0.000 0.248 22 G HA3 -0.278 3.720 3.960 0.064 0.000 0.248 22 G C -0.035 174.846 174.900 -0.032 0.000 0.991 22 G CA 0.075 45.163 45.100 -0.020 0.000 0.689 22 G HN 0.291 nan 8.290 nan 0.000 0.522 23 I N 0.122 120.645 120.570 -0.078 0.000 2.499 23 I HA 0.374 4.583 4.170 0.064 0.000 0.288 23 I C -0.074 175.970 176.117 -0.123 0.000 1.048 23 I CA -1.049 60.187 61.300 -0.107 0.000 1.062 23 I CB 1.979 39.866 38.000 -0.188 0.000 1.238 23 I HN 0.109 nan 8.210 nan 0.000 0.426 24 E N 9.509 129.661 120.200 -0.080 0.000 2.166 24 E HA 0.246 4.635 4.350 0.064 0.000 0.279 24 E C -2.255 174.317 176.600 -0.046 0.000 1.095 24 E CA -1.511 54.862 56.400 -0.045 0.000 0.888 24 E CB 0.556 30.230 29.700 -0.043 0.000 1.041 24 E HN 0.197 nan 8.360 nan 0.000 0.414 25 P HA 0.094 nan 4.420 nan 0.000 0.274 25 P C -0.849 176.474 177.300 0.039 0.000 1.256 25 P CA -0.331 62.702 63.100 -0.111 0.000 0.795 25 P CB 0.649 32.187 31.700 -0.269 0.000 1.038 26 K N 1.141 121.517 120.400 -0.041 0.000 2.624 26 K HA 0.215 4.574 4.320 0.064 0.000 0.200 26 K C -0.532 176.038 176.600 -0.050 0.000 1.036 26 K CA -0.253 56.050 56.287 0.026 0.000 1.029 26 K CB 0.157 32.662 32.500 0.007 0.000 1.317 26 K HN 0.324 nan 8.250 nan 0.000 0.555 27 T N 1.087 115.569 114.554 -0.120 0.000 2.856 27 T HA 0.096 4.484 4.350 0.064 0.000 0.329 27 T C 0.772 175.430 174.700 -0.070 0.000 1.094 27 T CA 0.539 62.527 62.100 -0.188 0.000 1.112 27 T CB 0.844 69.507 68.868 -0.342 0.000 1.009 27 T HN 0.686 nan 8.240 nan 0.000 0.550 28 G N 0.629 109.389 108.800 -0.067 0.000 2.736 28 G HA2 0.493 4.491 3.960 0.064 0.000 0.229 28 G HA3 0.493 4.491 3.960 0.064 0.000 0.229 28 G C -0.695 174.189 174.900 -0.026 0.000 1.380 28 G CA -0.546 44.536 45.100 -0.030 0.000 1.040 28 G HN 0.648 nan 8.290 nan 0.000 0.568 29 K N 1.006 121.396 120.400 -0.016 0.000 2.234 29 K HA 0.416 4.774 4.320 0.064 0.000 0.277 29 K C -2.397 174.193 176.600 -0.017 0.000 1.038 29 K CA -1.402 54.878 56.287 -0.011 0.000 0.888 29 K CB 1.294 33.793 32.500 -0.002 0.000 1.091 29 K HN 0.078 nan 8.250 nan 0.000 0.467 30 P HA 0.065 nan 4.420 nan 0.000 0.271 30 P C -1.392 175.904 177.300 -0.008 0.000 1.218 30 P CA -0.274 62.813 63.100 -0.021 0.000 0.780 30 P CB 1.073 32.761 31.700 -0.020 0.000 0.901 31 S N -0.165 115.532 115.700 -0.004 0.000 2.537 31 S HA 0.484 4.992 4.470 0.064 0.000 0.271 31 S C -0.789 173.824 174.600 0.021 0.000 1.148 31 S CA -0.795 57.410 58.200 0.008 0.000 0.868 31 S CB 0.778 63.984 63.200 0.009 0.000 1.115 31 S HN 0.217 nan 8.310 nan 0.000 0.461 32 T N 1.972 116.541 114.554 0.025 0.000 2.832 32 T HA 0.579 4.968 4.350 0.064 0.000 0.296 32 T C -0.263 174.461 174.700 0.039 0.000 0.968 32 T CA -0.385 61.736 62.100 0.035 0.000 1.107 32 T CB 1.194 70.081 68.868 0.032 0.000 0.916 32 T HN 0.831 nan 8.240 nan 0.000 0.517 33 V N 2.903 122.845 119.914 0.047 0.000 2.864 33 V HA 0.434 4.592 4.120 0.064 0.000 0.314 33 V C 1.329 177.447 176.094 0.039 0.000 1.073 33 V CA -0.194 62.127 62.300 0.035 0.000 0.956 33 V CB 2.158 34.000 31.823 0.032 0.000 1.023 33 V HN 1.035 nan 8.190 nan 0.000 0.435 34 S N 3.754 119.491 115.700 0.062 0.000 2.423 34 S HA -0.027 4.481 4.470 0.064 0.000 0.231 34 S C 0.572 175.283 174.600 0.185 0.000 1.014 34 S CA 1.353 59.626 58.200 0.123 0.000 0.965 34 S CB -0.441 62.861 63.200 0.171 0.000 0.785 34 S HN 1.249 nan 8.310 nan 0.000 0.495 35 H N -1.475 117.556 119.070 -0.065 0.000 2.904 35 H HA 0.428 5.022 4.556 0.063 0.000 0.290 35 H C -1.609 173.624 175.328 -0.158 0.000 1.437 35 H CA -1.316 54.661 56.048 -0.118 0.000 1.147 35 H CB 0.001 29.690 29.762 -0.122 0.000 1.824 35 H HN 0.163 nan 8.280 nan 0.000 0.505 36 I N 1.743 122.145 120.570 -0.281 0.000 2.352 36 I HA 0.094 4.302 4.170 0.064 0.000 0.290 36 I C 0.014 175.903 176.117 -0.379 0.000 1.036 36 I CA -0.014 60.992 61.300 -0.489 0.000 1.336 36 I CB 0.674 38.360 38.000 -0.523 0.000 1.407 36 I HN 0.270 nan 8.210 nan 0.000 0.497 37 E N 7.827 127.820 120.200 -0.344 0.000 2.101 37 E HA 0.419 4.807 4.350 0.064 0.000 0.260 37 E C -0.562 175.971 176.600 -0.112 0.000 0.897 37 E CA -0.422 55.848 56.400 -0.218 0.000 0.744 37 E CB 2.001 31.565 29.700 -0.226 0.000 1.140 37 E HN 0.512 nan 8.360 nan 0.000 0.419 38 I N 4.720 125.229 120.570 -0.102 0.000 2.315 38 I HA 0.151 4.359 4.170 0.064 0.000 0.291 38 I C -1.492 174.536 176.117 -0.149 0.000 1.006 38 I CA -1.766 59.483 61.300 -0.085 0.000 1.265 38 I CB 1.489 39.456 38.000 -0.055 0.000 1.387 38 I HN 0.208 nan 8.210 nan 0.000 0.475 39 P HA 0.063 nan 4.420 nan 0.000 0.232 39 P C 0.073 177.185 177.300 -0.313 0.000 1.170 39 P CA 0.580 63.477 63.100 -0.338 0.000 0.824 39 P CB 0.227 31.645 31.700 -0.470 0.000 0.896 40 H N -0.242 118.813 119.070 -0.025 0.000 2.639 40 H HA 0.169 4.764 4.556 0.064 0.000 0.373 40 H C 1.195 176.490 175.328 -0.055 0.000 1.372 40 H CA 0.861 56.887 56.048 -0.035 0.000 1.448 40 H CB 0.284 30.008 29.762 -0.064 0.000 1.544 40 H HN 0.032 nan 8.280 nan 0.000 0.615 41 S N -0.339 115.418 115.700 0.094 0.000 2.539 41 S HA 0.260 4.768 4.470 0.064 0.000 0.221 41 S C 0.480 175.060 174.600 -0.033 0.000 0.987 41 S CA -0.340 57.871 58.200 0.018 0.000 0.929 41 S CB 0.360 63.576 63.200 0.027 0.000 0.832 41 S HN 0.286 nan 8.310 nan 0.000 0.492 42 L N 1.387 122.560 121.223 -0.084 0.000 2.362 42 L HA 0.823 5.202 4.340 0.064 0.000 0.271 42 L C -1.250 175.406 176.870 -0.357 0.000 1.002 42 L CA -0.880 53.832 54.840 -0.213 0.000 0.818 42 L CB 2.299 44.209 42.059 -0.248 0.000 1.298 42 L HN 0.100 nan 8.230 nan 0.000 0.420 43 V N 1.737 121.428 119.914 -0.372 0.000 2.891 43 V HA 0.579 4.738 4.120 0.064 0.000 0.304 43 V C -1.032 174.778 176.094 -0.473 0.000 1.171 43 V CA 0.024 62.066 62.300 -0.430 0.000 0.943 43 V CB 2.628 34.303 31.823 -0.248 0.000 1.037 43 V HN 0.782 nan 8.190 nan 0.000 0.427 44 T N 5.724 119.854 114.554 -0.708 0.000 2.824 44 T HA 0.655 5.044 4.350 0.064 0.000 0.282 44 T C -0.833 173.637 174.700 -0.385 0.000 0.993 44 T CA -0.394 61.332 62.100 -0.624 0.000 0.967 44 T CB 1.606 69.857 68.868 -1.028 0.000 0.960 44 T HN 0.587 nan 8.240 nan 0.000 0.441 45 V N 4.805 124.616 119.914 -0.172 0.000 2.417 45 V HA 0.549 4.707 4.120 0.064 0.000 0.291 45 V C -0.362 175.736 176.094 0.007 0.000 1.024 45 V CA -0.741 61.522 62.300 -0.061 0.000 0.861 45 V CB 1.392 33.188 31.823 -0.045 0.000 0.985 45 V HN 0.801 nan 8.190 nan 0.000 0.436 46 I N 3.938 124.539 120.570 0.051 0.000 2.439 46 I HA 0.497 4.706 4.170 0.064 0.000 0.285 46 I C 0.807 176.959 176.117 0.058 0.000 1.021 46 I CA -0.371 60.969 61.300 0.067 0.000 1.091 46 I CB 1.876 39.938 38.000 0.104 0.000 1.242 46 I HN 0.726 nan 8.210 nan 0.000 0.439 47 G N 7.008 115.836 108.800 0.047 0.000 2.467 47 G HA2 0.663 4.661 3.960 0.064 0.000 0.257 47 G HA3 0.663 4.661 3.960 0.064 0.000 0.257 47 G C -0.574 174.353 174.900 0.045 0.000 1.227 47 G CA -0.242 44.885 45.100 0.045 0.000 0.835 47 G HN 0.525 nan 8.290 nan 0.000 0.556 48 I N 0.838 121.435 120.570 0.045 0.000 2.582 48 I HA 0.468 4.676 4.170 0.064 0.000 0.292 48 I C 0.285 176.426 176.117 0.039 0.000 1.066 48 I CA -0.734 60.592 61.300 0.042 0.000 1.053 48 I CB 2.689 40.715 38.000 0.044 0.000 1.241 48 I HN 0.677 nan 8.210 nan 0.000 0.421 49 T N 0.734 115.310 114.554 0.037 0.000 2.831 49 T HA 0.878 5.266 4.350 0.064 0.000 0.287 49 T C 0.479 175.203 174.700 0.040 0.000 1.070 49 T CA -0.089 62.032 62.100 0.034 0.000 1.010 49 T CB 1.692 70.576 68.868 0.028 0.000 1.264 49 T HN 1.159 nan 8.240 nan 0.000 0.532 50 G N 0.593 109.415 108.800 0.036 0.000 2.609 50 G HA2 -0.194 3.805 3.960 0.064 0.000 0.288 50 G HA3 -0.194 3.805 3.960 0.064 0.000 0.288 50 G C 1.254 176.182 174.900 0.048 0.000 1.211 50 G CA 0.734 45.859 45.100 0.042 0.000 0.963 50 G HN 1.721 nan 8.290 nan 0.000 0.541 51 G N 1.000 109.841 108.800 0.069 0.000 2.476 51 G HA2 0.258 4.256 3.960 0.064 0.000 0.218 51 G HA3 0.258 4.256 3.960 0.064 0.000 0.218 51 G C 0.999 175.928 174.900 0.048 0.000 1.164 51 G CA 2.513 47.656 45.100 0.071 0.000 0.768 51 G HN 1.894 nan 8.290 nan 0.000 0.560 52 I N -3.155 117.441 120.570 0.043 0.000 2.646 52 I HA 0.716 4.924 4.170 0.064 0.000 0.299 52 I C -1.175 174.964 176.117 0.037 0.000 1.036 52 I CA -1.317 60.004 61.300 0.035 0.000 1.074 52 I CB 2.780 40.798 38.000 0.030 0.000 1.258 52 I HN -0.090 nan 8.210 nan 0.000 0.430 53 E N 4.288 124.510 120.200 0.037 0.000 2.155 53 E HA 0.710 5.098 4.350 0.064 0.000 0.264 53 E C -0.219 176.410 176.600 0.050 0.000 0.886 53 E CA -0.476 55.947 56.400 0.039 0.000 0.752 53 E CB 1.544 31.264 29.700 0.033 0.000 1.133 53 E HN 1.062 nan 8.360 nan 0.000 0.414 54 G N 1.849 110.682 108.800 0.054 0.000 2.513 54 G HA2 0.242 4.240 3.960 0.064 0.000 0.182 54 G HA3 0.242 4.240 3.960 0.064 0.000 0.182 54 G C -1.028 173.911 174.900 0.065 0.000 1.190 54 G CA 0.022 45.163 45.100 0.069 0.000 0.987 54 G HN 0.639 nan 8.290 nan 0.000 0.479 55 S N -1.632 114.108 115.700 0.066 0.000 2.672 55 S HA 0.808 5.317 4.470 0.064 0.000 0.271 55 S C -1.805 172.839 174.600 0.074 0.000 1.171 55 S CA -0.333 57.906 58.200 0.066 0.000 0.817 55 S CB 1.827 65.065 63.200 0.063 0.000 1.150 55 S HN 1.855 nan 8.310 nan 0.000 0.478 56 L N 0.660 121.935 121.223 0.086 0.000 2.409 56 L HA 0.812 5.190 4.340 0.064 0.000 0.272 56 L C -1.886 175.069 176.870 0.142 0.000 0.980 56 L CA -0.571 54.338 54.840 0.115 0.000 0.826 56 L CB 1.311 43.438 42.059 0.114 0.000 1.268 56 L HN 0.837 nan 8.230 nan 0.000 0.407 57 I N 5.274 125.942 120.570 0.164 0.000 2.569 57 I HA 0.440 4.648 4.170 0.064 0.000 0.290 57 I C -1.319 174.911 176.117 0.189 0.000 1.088 57 I CA -0.608 60.761 61.300 0.115 0.000 1.047 57 I CB 1.899 39.929 38.000 0.050 0.000 1.237 57 I HN 0.610 nan 8.210 nan 0.000 0.421 58 Y N 3.599 123.883 120.300 -0.027 0.000 2.545 58 Y HA 0.899 5.487 4.550 0.063 0.000 0.348 58 Y C -0.543 175.138 175.900 -0.365 0.000 1.002 58 Y CA -0.988 57.054 58.100 -0.098 0.000 1.039 58 Y CB 1.863 40.335 38.460 0.019 0.000 1.271 58 Y HN 0.528 nan 8.280 nan 0.000 0.467 59 S N 1.698 117.123 115.700 -0.459 0.000 2.565 59 S HA 0.878 5.386 4.470 0.064 0.000 0.269 59 S C -1.504 172.497 174.600 -0.999 0.000 1.153 59 S CA -0.810 56.903 58.200 -0.812 0.000 0.835 59 S CB 1.841 64.865 63.200 -0.293 0.000 1.122 59 S HN 1.165 nan 8.310 nan 0.000 0.462 60 F N -1.461 118.093 119.950 -0.660 0.000 2.817 60 F HA 0.796 5.361 4.527 0.063 0.000 0.317 60 F C -0.001 175.561 175.800 -0.395 0.000 1.168 60 F CA -0.846 56.581 58.000 -0.955 0.000 0.911 60 F CB 0.332 38.951 39.000 -0.635 0.000 1.337 60 F HN 0.804 nan 8.300 nan 0.000 0.464 61 S N -0.091 115.664 115.700 0.093 0.000 2.606 61 S HA 0.267 4.775 4.470 0.064 0.000 0.257 61 S C 0.692 175.396 174.600 0.174 0.000 1.327 61 S CA 0.108 58.428 58.200 0.201 0.000 0.984 61 S CB 0.995 64.317 63.200 0.204 0.000 0.941 61 S HN 0.687 nan 8.310 nan 0.000 0.576 62 S N 0.932 116.705 115.700 0.121 0.000 2.368 62 S HA -0.086 4.422 4.470 0.064 0.000 0.224 62 S C 1.793 176.441 174.600 0.080 0.000 1.029 62 S CA 1.448 59.706 58.200 0.097 0.000 0.988 62 S CB -0.656 62.584 63.200 0.067 0.000 0.838 62 S HN 0.780 nan 8.310 nan 0.000 0.462 63 E N 1.274 121.512 120.200 0.064 0.000 2.038 63 E HA -0.093 4.296 4.350 0.064 0.000 0.195 63 E C 2.365 178.960 176.600 -0.009 0.000 1.000 63 E CA 1.657 58.072 56.400 0.026 0.000 0.803 63 E CB -0.918 28.799 29.700 0.028 0.000 0.750 63 E HN 0.383 nan 8.360 nan 0.000 0.448 64 T N 0.603 115.168 114.554 0.019 0.000 2.720 64 T HA -0.201 4.187 4.350 0.064 0.000 0.268 64 T C 1.883 176.502 174.700 -0.135 0.000 1.037 64 T CA 1.442 63.523 62.100 -0.030 0.000 1.144 64 T CB -0.447 68.419 68.868 -0.003 0.000 0.864 64 T HN 0.299 nan 8.240 nan 0.000 0.444 65 A N 1.348 124.138 122.820 -0.051 0.000 1.883 65 A HA -0.019 4.340 4.320 0.064 0.000 0.217 65 A C 2.326 179.886 177.584 -0.040 0.000 1.186 65 A CA 1.244 53.270 52.037 -0.018 0.000 0.624 65 A CB -0.902 18.240 19.000 0.237 0.000 0.822 65 A HN 0.480 nan 8.150 nan 0.000 0.444 66 L N -0.759 120.449 121.223 -0.025 0.000 2.079 66 L HA -0.247 4.132 4.340 0.064 0.000 0.210 66 L C 2.628 179.440 176.870 -0.097 0.000 1.081 66 L CA 1.862 56.684 54.840 -0.030 0.000 0.752 66 L CB -0.502 41.563 42.059 0.009 0.000 0.896 66 L HN 0.425 nan 8.230 nan 0.000 0.433 67 K N -0.390 119.888 120.400 -0.203 0.000 2.002 67 K HA -0.144 4.215 4.320 0.064 0.000 0.209 67 K C 2.044 178.518 176.600 -0.211 0.000 1.048 67 K CA 1.289 57.322 56.287 -0.425 0.000 0.930 67 K CB -0.439 31.454 32.500 -1.013 0.000 0.714 67 K HN 0.047 nan 8.250 nan 0.000 0.438 68 V N 1.519 121.435 119.914 0.004 0.000 2.250 68 V HA -0.289 3.869 4.120 0.064 0.000 0.250 68 V C 2.363 178.481 176.094 0.040 0.000 1.060 68 V CA 1.908 64.304 62.300 0.160 0.000 1.030 68 V CB -0.480 31.339 31.823 -0.007 0.000 0.643 68 V HN 0.124 nan 8.190 nan 0.000 0.445 69 V N -0.605 119.273 119.914 -0.060 0.000 2.343 69 V HA -0.241 3.917 4.120 0.064 0.000 0.247 69 V C 2.622 178.634 176.094 -0.137 0.000 1.051 69 V CA 2.298 64.498 62.300 -0.166 0.000 1.036 69 V CB -0.682 30.913 31.823 -0.380 0.000 0.654 69 V HN 0.626 nan 8.190 nan 0.000 0.451 70 S N -0.144 115.514 115.700 -0.069 0.000 2.383 70 S HA -0.126 4.382 4.470 0.064 0.000 0.227 70 S C 2.098 176.712 174.600 0.023 0.000 1.026 70 S CA 1.481 59.689 58.200 0.014 0.000 0.981 70 S CB -0.238 62.968 63.200 0.011 0.000 0.818 70 S HN 0.600 nan 8.310 nan 0.000 0.472 71 A N 1.304 124.146 122.820 0.037 0.000 1.898 71 A HA 0.117 4.476 4.320 0.064 0.000 0.216 71 A C 2.214 179.833 177.584 0.058 0.000 1.181 71 A CA 1.325 53.415 52.037 0.087 0.000 0.620 71 A CB -0.616 18.521 19.000 0.227 0.000 0.819 71 A HN 0.608 nan 8.150 nan 0.000 0.442 72 M N -0.945 118.677 119.600 0.038 0.000 2.446 72 M HA 0.023 4.542 4.480 0.064 0.000 0.263 72 M C 0.768 177.078 176.300 0.016 0.000 1.066 72 M CA 0.999 56.309 55.300 0.017 0.000 1.087 72 M CB -0.185 32.414 32.600 -0.000 0.000 1.406 72 M HN 0.355 nan 8.290 nan 0.000 0.459 73 M N -0.662 118.953 119.600 0.025 0.000 2.869 73 M HA 0.261 4.779 4.480 0.064 0.000 0.338 73 M C 0.878 177.207 176.300 0.049 0.000 1.227 73 M CA -0.062 55.265 55.300 0.045 0.000 0.946 73 M CB 0.455 33.102 32.600 0.079 0.000 1.299 73 M HN 0.426 nan 8.290 nan 0.000 0.518 74 G N 0.426 109.249 108.800 0.038 0.000 2.184 74 G HA2 -0.281 3.717 3.960 0.064 0.000 0.264 74 G HA3 -0.281 3.717 3.960 0.064 0.000 0.264 74 G C 0.780 175.701 174.900 0.034 0.000 0.975 74 G CA 0.262 45.382 45.100 0.033 0.000 0.642 74 G HN 0.883 nan 8.290 nan 0.000 0.536 75 G N -0.894 107.930 108.800 0.040 0.000 2.168 75 G HA2 -0.007 3.991 3.960 0.064 0.000 0.197 75 G HA3 -0.007 3.991 3.960 0.064 0.000 0.197 75 G C 0.483 175.405 174.900 0.035 0.000 0.997 75 G CA 0.689 45.808 45.100 0.032 0.000 0.658 75 G HN 1.883 nan 8.290 nan 0.000 0.513 76 M N 0.303 119.937 119.600 0.055 0.000 2.238 76 M HA 0.621 5.140 4.480 0.064 0.000 0.347 76 M C 0.320 176.673 176.300 0.088 0.000 1.173 76 M CA -0.286 55.051 55.300 0.062 0.000 1.147 76 M CB 0.692 33.332 32.600 0.066 0.000 1.547 76 M HN 0.175 nan 8.290 nan 0.000 0.455 77 E N 1.827 122.056 120.200 0.049 0.000 2.529 77 E HA -0.050 4.338 4.350 0.064 0.000 0.259 77 E C -1.994 174.646 176.600 0.066 0.000 0.966 77 E CA 0.523 56.949 56.400 0.043 0.000 0.937 77 E CB 0.417 30.116 29.700 -0.002 0.000 0.923 77 E HN 0.647 nan 8.360 nan 0.000 0.468 78 Y N 4.055 124.344 120.300 -0.018 0.000 2.307 78 Y HA 0.238 4.827 4.550 0.065 0.000 0.323 78 Y C -0.016 175.876 175.900 -0.013 0.000 1.100 78 Y CA -0.653 57.440 58.100 -0.010 0.000 1.140 78 Y CB 1.342 39.799 38.460 -0.006 0.000 1.159 78 Y HN 0.598 nan 8.280 nan 0.000 0.436 79 N N 3.090 121.825 118.700 0.058 0.000 2.184 79 N HA 0.075 4.854 4.740 0.064 0.000 0.206 79 N C -0.878 174.678 175.510 0.077 0.000 1.151 79 N CA 0.180 53.265 53.050 0.058 0.000 0.878 79 N CB 0.951 39.439 38.487 0.002 0.000 1.014 79 N HN 0.620 nan 8.380 nan 0.000 0.512 80 Q N 0.526 120.396 119.800 0.116 0.000 2.304 80 Q HA 0.399 4.778 4.340 0.064 0.000 0.270 80 Q C -0.950 175.178 176.000 0.213 0.000 1.035 80 Q CA -0.381 55.490 55.803 0.113 0.000 0.781 80 Q CB 2.308 31.074 28.738 0.048 0.000 1.261 80 Q HN -0.021 nan 8.270 nan 0.000 0.444 81 L N 3.936 125.249 121.223 0.150 0.000 2.384 81 L HA 0.140 4.518 4.340 0.064 0.000 0.258 81 L C 0.245 177.186 176.870 0.118 0.000 1.266 81 L CA 0.068 54.989 54.840 0.135 0.000 1.162 81 L CB -1.143 40.966 42.059 0.083 0.000 1.375 81 L HN 0.585 nan 8.230 nan 0.000 0.420 82 D N -0.295 120.205 120.400 0.167 0.000 2.478 82 D HA 0.062 4.740 4.640 0.064 0.000 0.274 82 D C 0.815 177.176 176.300 0.101 0.000 1.234 82 D CA -0.496 53.575 54.000 0.118 0.000 1.069 82 D CB 0.783 41.654 40.800 0.119 0.000 1.113 82 D HN 0.165 nan 8.370 nan 0.000 0.571 83 E N -0.820 119.427 120.200 0.078 0.000 2.065 83 E HA -0.189 4.200 4.350 0.064 0.000 0.201 83 E C 1.902 178.543 176.600 0.069 0.000 1.016 83 E CA 0.894 57.331 56.400 0.061 0.000 0.818 83 E CB -0.414 29.317 29.700 0.051 0.000 0.749 83 E HN 0.370 nan 8.360 nan 0.000 0.453 84 L N 0.954 122.238 121.223 0.101 0.000 2.079 84 L HA -0.128 4.250 4.340 0.064 0.000 0.210 84 L C 2.240 179.135 176.870 0.043 0.000 1.081 84 L CA 2.076 56.978 54.840 0.104 0.000 0.752 84 L CB -0.684 41.486 42.059 0.185 0.000 0.896 84 L HN 0.050 nan 8.230 nan 0.000 0.433 85 A N -0.500 122.342 122.820 0.038 0.000 1.855 85 A HA -0.140 4.219 4.320 0.064 0.000 0.215 85 A C 2.226 179.783 177.584 -0.045 0.000 1.191 85 A CA 1.837 53.791 52.037 -0.139 0.000 0.613 85 A CB -0.931 18.025 19.000 -0.073 0.000 0.829 85 A HN 0.475 nan 8.150 nan 0.000 0.442 86 L N -0.350 120.883 121.223 0.016 0.000 2.191 86 L HA -0.146 4.232 4.340 0.064 0.000 0.212 86 L C 2.806 179.698 176.870 0.035 0.000 1.103 86 L CA 1.357 56.214 54.840 0.030 0.000 0.769 86 L CB -0.386 41.689 42.059 0.027 0.000 0.908 86 L HN 0.511 nan 8.230 nan 0.000 0.438 87 S N -0.303 115.415 115.700 0.030 0.000 2.387 87 S HA -0.072 4.436 4.470 0.064 0.000 0.226 87 S C 2.155 176.780 174.600 0.041 0.000 1.026 87 S CA 0.992 59.214 58.200 0.036 0.000 0.972 87 S CB 0.055 63.275 63.200 0.034 0.000 0.814 87 S HN 0.432 nan 8.310 nan 0.000 0.477 88 A N 1.673 124.504 122.820 0.018 0.000 1.877 88 A HA -0.004 4.354 4.320 0.064 0.000 0.216 88 A C 2.061 179.691 177.584 0.077 0.000 1.186 88 A CA 1.525 53.572 52.037 0.016 0.000 0.620 88 A CB -0.842 18.125 19.000 -0.054 0.000 0.822 88 A HN 0.606 nan 8.150 nan 0.000 0.443 89 I N -0.244 120.392 120.570 0.111 0.000 2.127 89 I HA -0.258 3.951 4.170 0.064 0.000 0.241 89 I C 2.745 179.038 176.117 0.293 0.000 1.075 89 I CA 1.336 62.784 61.300 0.247 0.000 1.334 89 I CB -0.749 37.395 38.000 0.240 0.000 1.040 89 I HN 0.404 nan 8.210 nan 0.000 0.405 90 G N 0.141 109.050 108.800 0.183 0.000 2.440 90 G HA2 -0.331 3.667 3.960 0.064 0.000 0.218 90 G HA3 -0.331 3.667 3.960 0.064 0.000 0.218 90 G C 1.518 176.523 174.900 0.175 0.000 1.154 90 G CA 1.047 46.255 45.100 0.179 0.000 0.767 90 G HN 0.336 nan 8.290 nan 0.000 0.552 91 E N 0.040 120.310 120.200 0.117 0.000 2.153 91 E HA -0.098 4.290 4.350 0.064 0.000 0.194 91 E C 2.279 178.920 176.600 0.068 0.000 0.988 91 E CA 0.533 56.981 56.400 0.079 0.000 0.811 91 E CB -0.412 29.319 29.700 0.052 0.000 0.746 91 E HN 0.296 nan 8.360 nan 0.000 0.466 92 L N -0.195 121.079 121.223 0.085 0.000 2.046 92 L HA 0.010 4.389 4.340 0.064 0.000 0.208 92 L C 2.146 178.969 176.870 -0.079 0.000 1.077 92 L CA 2.458 57.305 54.840 0.012 0.000 0.747 92 L CB -1.136 40.954 42.059 0.053 0.000 0.896 92 L HN 0.230 nan 8.230 nan 0.000 0.432 93 G N -1.040 107.748 108.800 -0.019 0.000 2.402 93 G HA2 -0.350 3.648 3.960 0.064 0.000 0.216 93 G HA3 -0.350 3.648 3.960 0.064 0.000 0.216 93 G C 1.500 176.439 174.900 0.065 0.000 1.162 93 G CA 0.838 45.933 45.100 -0.009 0.000 0.777 93 G HN 0.498 nan 8.290 nan 0.000 0.539 94 N N -0.109 118.644 118.700 0.088 0.000 2.069 94 N HA -0.107 4.672 4.740 0.064 0.000 0.191 94 N C 2.342 177.866 175.510 0.023 0.000 1.031 94 N CA 1.374 54.460 53.050 0.060 0.000 0.852 94 N CB -0.154 38.367 38.487 0.058 0.000 1.018 94 N HN 0.127 nan 8.380 nan 0.000 0.423 95 M N -0.182 119.420 119.600 0.004 0.000 2.065 95 M HA -0.123 4.395 4.480 0.064 0.000 0.259 95 M C 1.991 178.272 176.300 -0.032 0.000 1.069 95 M CA 1.546 56.837 55.300 -0.015 0.000 1.110 95 M CB -1.565 31.020 32.600 -0.026 0.000 1.328 95 M HN 0.174 nan 8.290 nan 0.000 0.405 96 T N 1.432 115.951 114.554 -0.059 0.000 2.665 96 T HA -0.134 4.254 4.350 0.064 0.000 0.268 96 T C 1.888 176.565 174.700 -0.037 0.000 1.035 96 T CA 1.944 64.000 62.100 -0.073 0.000 1.151 96 T CB -0.447 68.349 68.868 -0.119 0.000 0.862 96 T HN 0.521 nan 8.240 nan 0.000 0.438 97 A N 1.174 123.989 122.820 -0.008 0.000 1.969 97 A HA 0.160 4.519 4.320 0.064 0.000 0.218 97 A C 2.615 180.203 177.584 0.007 0.000 1.169 97 A CA 1.766 53.812 52.037 0.014 0.000 0.635 97 A CB -1.246 17.781 19.000 0.045 0.000 0.810 97 A HN 0.523 nan 8.150 nan 0.000 0.445 98 G N -0.116 108.685 108.800 0.003 0.000 2.402 98 G HA2 -0.192 3.807 3.960 0.064 0.000 0.216 98 G HA3 -0.192 3.807 3.960 0.064 0.000 0.216 98 G C 1.655 176.548 174.900 -0.011 0.000 1.162 98 G CA 0.946 46.047 45.100 0.002 0.000 0.777 98 G HN 0.521 nan 8.290 nan 0.000 0.539 99 K N -0.211 120.174 120.400 -0.024 0.000 2.057 99 K HA 0.021 4.380 4.320 0.064 0.000 0.206 99 K C 2.402 178.975 176.600 -0.046 0.000 1.050 99 K CA 0.780 57.044 56.287 -0.039 0.000 0.935 99 K CB -0.459 32.013 32.500 -0.047 0.000 0.715 99 K HN 0.291 nan 8.250 nan 0.000 0.439 100 L N 1.648 122.849 121.223 -0.037 0.000 1.989 100 L HA -0.185 4.194 4.340 0.064 0.000 0.211 100 L C 2.346 179.198 176.870 -0.030 0.000 1.071 100 L CA 2.042 56.861 54.840 -0.034 0.000 0.749 100 L CB -0.805 41.242 42.059 -0.020 0.000 0.890 100 L HN 0.160 nan 8.230 nan 0.000 0.431 101 A N -0.792 122.020 122.820 -0.014 0.000 1.883 101 A HA -0.294 4.064 4.320 0.064 0.000 0.217 101 A C 2.425 180.000 177.584 -0.016 0.000 1.186 101 A CA 2.311 54.344 52.037 -0.006 0.000 0.624 101 A CB -0.722 18.284 19.000 0.010 0.000 0.822 101 A HN 0.600 nan 8.150 nan 0.000 0.444 102 M N -0.635 118.953 119.600 -0.020 0.000 2.065 102 M HA -0.225 4.293 4.480 0.064 0.000 0.259 102 M C 2.147 178.385 176.300 -0.103 0.000 1.069 102 M CA 2.145 57.432 55.300 -0.022 0.000 1.110 102 M CB -0.249 32.329 32.600 -0.036 0.000 1.328 102 M HN 0.393 nan 8.290 nan 0.000 0.405 103 K N 0.049 120.355 120.400 -0.156 0.000 2.057 103 K HA -0.128 4.230 4.320 0.064 0.000 0.207 103 K C 1.878 178.398 176.600 -0.133 0.000 1.049 103 K CA 1.231 57.372 56.287 -0.243 0.000 0.931 103 K CB -0.335 32.073 32.500 -0.154 0.000 0.714 103 K HN 0.385 nan 8.250 nan 0.000 0.440 104 L N 1.292 122.480 121.223 -0.059 0.000 2.079 104 L HA -0.194 4.185 4.340 0.064 0.000 0.210 104 L C 1.928 178.781 176.870 -0.029 0.000 1.081 104 L CA 1.277 56.100 54.840 -0.028 0.000 0.752 104 L CB -0.512 41.534 42.059 -0.023 0.000 0.896 104 L HN 0.306 nan 8.230 nan 0.000 0.433 105 E N -1.594 118.585 120.200 -0.036 0.000 2.405 105 E HA -0.149 4.239 4.350 0.064 0.000 0.194 105 E C 0.897 177.445 176.600 -0.086 0.000 1.149 105 E CA 0.682 56.939 56.400 -0.238 0.000 0.933 105 E CB -0.051 29.446 29.700 -0.338 0.000 1.028 105 E HN 0.480 nan 8.360 nan 0.000 0.487 106 H N -1.116 117.863 119.070 -0.152 0.000 3.091 106 H HA 0.256 4.840 4.556 0.047 0.000 0.249 106 H C 0.490 175.789 175.328 -0.048 0.000 0.985 106 H CA 0.007 56.006 56.048 -0.080 0.000 1.177 106 H CB 0.522 30.252 29.762 -0.053 0.000 1.456 106 H HN 0.111 nan 8.280 nan 0.000 0.467 107 L N -0.242 121.029 121.223 0.080 0.000 2.612 107 L HA 0.336 4.714 4.340 0.064 0.000 0.230 107 L C 1.591 178.483 176.870 0.038 0.000 1.140 107 L CA 1.075 55.942 54.840 0.046 0.000 0.896 107 L CB -0.483 41.592 42.059 0.028 0.000 1.065 107 L HN 0.549 nan 8.230 nan 0.000 0.447 108 G N -1.689 107.131 108.800 0.033 0.000 2.254 108 G HA2 -0.231 3.768 3.960 0.064 0.000 0.225 108 G HA3 -0.231 3.768 3.960 0.064 0.000 0.225 108 G C 0.568 175.552 174.900 0.140 0.000 1.003 108 G CA -0.409 44.745 45.100 0.089 0.000 0.622 108 G HN 0.183 nan 8.290 nan 0.000 0.507 109 K N 2.181 122.612 120.400 0.052 0.000 2.310 109 K HA 0.342 4.701 4.320 0.064 0.000 0.290 109 K C -0.330 176.278 176.600 0.012 0.000 1.077 109 K CA -0.155 56.174 56.287 0.070 0.000 0.922 109 K CB 0.253 32.774 32.500 0.036 0.000 1.057 109 K HN 0.593 nan 8.250 nan 0.000 0.479 110 H N 1.737 120.823 119.070 0.026 0.000 2.519 110 H HA 0.302 4.870 4.556 0.020 0.000 0.316 110 H C 0.139 175.481 175.328 0.025 0.000 1.065 110 H CA -0.796 55.268 56.048 0.027 0.000 1.264 110 H CB 1.497 31.270 29.762 0.019 0.000 1.413 110 H HN 0.330 nan 8.280 nan 0.000 0.465 111 V N 0.727 120.702 119.914 0.101 0.000 2.962 111 V HA 0.447 4.605 4.120 0.064 0.000 0.313 111 V C -0.609 175.522 176.094 0.061 0.000 1.099 111 V CA -1.043 61.301 62.300 0.072 0.000 0.971 111 V CB 2.751 34.602 31.823 0.047 0.000 1.028 111 V HN 0.573 nan 8.190 nan 0.000 0.430 112 D N 2.358 122.789 120.400 0.052 0.000 2.185 112 D HA 0.634 5.312 4.640 0.064 0.000 0.247 112 D C -0.965 175.358 176.300 0.039 0.000 1.027 112 D CA -0.030 53.996 54.000 0.044 0.000 0.861 112 D CB 2.451 43.274 40.800 0.039 0.000 1.202 112 D HN 0.505 nan 8.370 nan 0.000 0.453 113 I N 1.119 121.711 120.570 0.037 0.000 2.362 113 I HA 0.098 4.307 4.170 0.064 0.000 0.289 113 I C 0.638 176.777 176.117 0.036 0.000 0.994 113 I CA -0.152 61.170 61.300 0.038 0.000 1.158 113 I CB 1.637 39.660 38.000 0.037 0.000 1.315 113 I HN 0.107 nan 8.210 nan 0.000 0.451 114 T N 8.083 122.659 114.554 0.037 0.000 2.918 114 T HA 0.308 4.696 4.350 0.064 0.000 0.302 114 T C -2.350 172.373 174.700 0.037 0.000 1.045 114 T CA -0.900 61.220 62.100 0.033 0.000 1.114 114 T CB 0.669 69.555 68.868 0.031 0.000 0.965 114 T HN 0.245 nan 8.240 nan 0.000 0.540 115 P HA 0.211 nan 4.420 nan 0.000 0.269 115 P C -2.319 175.005 177.300 0.040 0.000 1.209 115 P CA -1.086 62.036 63.100 0.037 0.000 0.776 115 P CB -0.011 31.707 31.700 0.029 0.000 0.876 116 P HA 0.050 nan 4.420 nan 0.000 0.272 116 P C -0.706 176.606 177.300 0.021 0.000 1.223 116 P CA 0.253 63.383 63.100 0.050 0.000 0.784 116 P CB 0.529 32.282 31.700 0.089 0.000 0.923 117 T N 0.694 115.245 114.554 -0.005 0.000 2.890 117 T HA 0.355 4.744 4.350 0.064 0.000 0.295 117 T C -0.849 173.813 174.700 -0.063 0.000 0.993 117 T CA -0.577 61.510 62.100 -0.022 0.000 0.979 117 T CB 0.316 69.175 68.868 -0.016 0.000 0.967 117 T HN 0.074 nan 8.240 nan 0.000 0.441 118 V N 5.643 125.520 119.914 -0.061 0.000 2.465 118 V HA 0.582 4.740 4.120 0.064 0.000 0.279 118 V C -0.097 175.944 176.094 -0.088 0.000 1.045 118 V CA -0.490 61.750 62.300 -0.100 0.000 0.938 118 V CB 1.581 33.363 31.823 -0.068 0.000 0.986 118 V HN 0.811 nan 8.190 nan 0.000 0.467 119 V N 4.455 124.296 119.914 -0.121 0.000 2.483 119 V HA 0.517 4.676 4.120 0.064 0.000 0.297 119 V C -0.036 176.001 176.094 -0.095 0.000 1.027 119 V CA -0.466 61.779 62.300 -0.091 0.000 0.855 119 V CB 2.042 33.813 31.823 -0.086 0.000 0.995 119 V HN 0.964 nan 8.190 nan 0.000 0.424 120 S N 3.108 118.771 115.700 -0.061 0.000 2.472 120 S HA 0.993 5.502 4.470 0.064 0.000 0.303 120 S C -0.044 174.536 174.600 -0.033 0.000 1.099 120 S CA -0.055 58.117 58.200 -0.048 0.000 1.077 120 S CB 2.006 65.191 63.200 -0.026 0.000 1.031 120 S HN 1.462 nan 8.310 nan 0.000 0.487 121 G N 1.699 110.482 108.800 -0.029 0.000 2.430 121 G HA2 0.413 4.411 3.960 0.064 0.000 0.300 121 G HA3 0.413 4.411 3.960 0.064 0.000 0.300 121 G C -0.449 174.442 174.900 -0.017 0.000 1.330 121 G CA -0.914 44.174 45.100 -0.021 0.000 0.813 121 G HN 0.619 nan 8.290 nan 0.000 0.487 122 R N -0.868 119.624 120.500 -0.014 0.000 2.013 122 R HA 0.163 4.541 4.340 0.064 0.000 0.201 122 R C 0.448 176.737 176.300 -0.017 0.000 1.312 122 R CA 0.546 56.639 56.100 -0.012 0.000 1.076 122 R CB -0.210 30.085 30.300 -0.008 0.000 0.817 122 R HN 0.411 nan 8.270 nan 0.000 0.494 123 D N 1.801 122.191 120.400 -0.018 0.000 2.934 123 D HA 0.079 4.757 4.640 0.064 0.000 0.237 123 D C -0.630 175.655 176.300 -0.026 0.000 1.158 123 D CA 0.033 54.020 54.000 -0.022 0.000 0.971 123 D CB -0.508 40.282 40.800 -0.017 0.000 1.123 123 D HN 0.095 nan 8.370 nan 0.000 0.467 124 L N 1.765 122.969 121.223 -0.032 0.000 2.499 124 L HA 0.144 4.522 4.340 0.064 0.000 0.273 124 L C 0.964 177.808 176.870 -0.042 0.000 1.195 124 L CA 0.347 55.164 54.840 -0.039 0.000 0.882 124 L CB 0.312 42.342 42.059 -0.048 0.000 1.133 124 L HN -0.058 nan 8.230 nan 0.000 0.483 125 K N 5.247 125.623 120.400 -0.040 0.000 2.375 125 K HA 0.705 5.064 4.320 0.064 0.000 0.249 125 K C -0.980 175.591 176.600 -0.049 0.000 0.942 125 K CA -0.809 55.456 56.287 -0.037 0.000 0.806 125 K CB 3.281 35.767 32.500 -0.023 0.000 1.227 125 K HN 0.539 nan 8.250 nan 0.000 0.430 126 I N 0.364 120.897 120.570 -0.062 0.000 2.571 126 I HA 0.346 4.554 4.170 0.064 0.000 0.289 126 I C -1.674 174.382 176.117 -0.103 0.000 1.115 126 I CA -0.750 60.502 61.300 -0.080 0.000 1.045 126 I CB 1.807 39.748 38.000 -0.099 0.000 1.238 126 I HN 0.443 nan 8.210 nan 0.000 0.424 127 K N 4.781 125.111 120.400 -0.115 0.000 2.264 127 K HA 0.501 4.859 4.320 0.064 0.000 0.277 127 K C -0.939 175.477 176.600 -0.307 0.000 1.067 127 K CA -0.147 56.005 56.287 -0.224 0.000 0.900 127 K CB 1.340 33.715 32.500 -0.208 0.000 1.124 127 K HN 0.642 nan 8.250 nan 0.000 0.469 128 S N 2.980 118.457 115.700 -0.371 0.000 2.501 128 S HA 0.558 5.066 4.470 0.064 0.000 0.301 128 S C -0.965 173.335 174.600 -0.500 0.000 1.096 128 S CA -0.651 57.377 58.200 -0.286 0.000 1.063 128 S CB 0.462 63.583 63.200 -0.132 0.000 1.042 128 S HN 0.343 nan 8.310 nan 0.000 0.494 129 F N 1.481 121.433 119.950 0.004 0.000 2.403 129 F HA 0.707 5.271 4.527 0.061 0.000 0.326 129 F C 1.218 177.027 175.800 0.015 0.000 1.081 129 F CA 0.363 58.368 58.000 0.009 0.000 1.041 129 F CB 0.885 39.889 39.000 0.006 0.000 1.234 129 F HN 0.867 nan 8.300 nan 0.000 0.503 130 G N -0.001 108.906 108.800 0.177 0.000 2.760 130 G HA2 -0.099 3.900 3.960 0.064 0.000 0.246 130 G HA3 -0.099 3.900 3.960 0.064 0.000 0.246 130 G C -1.076 173.861 174.900 0.061 0.000 1.359 130 G CA -0.677 44.489 45.100 0.110 0.000 0.861 130 G HN 1.082 nan 8.290 nan 0.000 0.541 131 V N 0.868 120.813 119.914 0.052 0.000 2.485 131 V HA 0.508 4.666 4.120 0.064 0.000 0.287 131 V C 0.887 177.003 176.094 0.037 0.000 1.022 131 V CA -0.071 62.252 62.300 0.039 0.000 1.067 131 V CB -0.154 31.685 31.823 0.026 0.000 0.967 131 V HN 0.679 nan 8.190 nan 0.000 0.479 132 I N 7.606 128.197 120.570 0.035 0.000 2.331 132 I HA 0.357 4.565 4.170 0.064 0.000 0.292 132 I C -0.345 175.815 176.117 0.072 0.000 0.998 132 I CA -0.490 60.840 61.300 0.048 0.000 1.267 132 I CB 1.464 39.476 38.000 0.020 0.000 1.386 132 I HN 0.510 nan 8.210 nan 0.000 0.476 133 L N 8.010 129.287 121.223 0.090 0.000 2.322 133 L HA 0.503 4.882 4.340 0.064 0.000 0.281 133 L C -0.506 176.424 176.870 0.100 0.000 1.014 133 L CA -0.355 54.529 54.840 0.073 0.000 0.815 133 L CB 1.365 43.446 42.059 0.037 0.000 1.247 133 L HN 0.524 nan 8.230 nan 0.000 0.421 134 K N 4.436 124.862 120.400 0.044 0.000 2.221 134 K HA 0.659 5.017 4.320 0.064 0.000 0.258 134 K C -1.800 174.728 176.600 -0.120 0.000 0.944 134 K CA -0.746 55.478 56.287 -0.105 0.000 0.823 134 K CB 1.500 33.973 32.500 -0.046 0.000 1.113 134 K HN 0.626 nan 8.250 nan 0.000 0.431 135 L N 6.633 127.745 121.223 -0.184 0.000 2.427 135 L HA 0.451 4.830 4.340 0.064 0.000 0.264 135 L C -2.547 174.264 176.870 -0.098 0.000 0.989 135 L CA -1.829 52.943 54.840 -0.113 0.000 0.865 135 L CB 1.625 43.626 42.059 -0.096 0.000 1.209 135 L HN 0.539 nan 8.230 nan 0.000 0.430 136 P HA 0.256 nan 4.420 nan 0.000 0.276 136 P C -0.822 176.465 177.300 -0.022 0.000 1.235 136 P CA 0.178 63.267 63.100 -0.018 0.000 0.772 136 P CB 1.129 32.826 31.700 -0.005 0.000 0.871 137 I N 1.722 122.307 120.570 0.024 0.000 2.608 137 I HA 0.244 4.453 4.170 0.064 0.000 0.295 137 I C 0.027 176.135 176.117 -0.015 0.000 1.049 137 I CA -0.666 60.600 61.300 -0.055 0.000 1.063 137 I CB 2.240 40.147 38.000 -0.155 0.000 1.248 137 I HN 0.168 nan 8.210 nan 0.000 0.424 138 S N 3.909 119.554 115.700 -0.091 0.000 2.566 138 S HA 0.386 4.894 4.470 0.064 0.000 0.324 138 S C 0.486 174.982 174.600 -0.173 0.000 1.081 138 S CA -0.564 57.599 58.200 -0.061 0.000 1.105 138 S CB 1.753 64.938 63.200 -0.026 0.000 0.981 138 S HN 0.394 nan 8.310 nan 0.000 0.464 139 V N 2.557 122.335 119.914 -0.227 0.000 2.543 139 V HA 0.141 4.299 4.120 0.064 0.000 0.232 139 V C 1.062 176.896 176.094 -0.433 0.000 1.087 139 V CA 1.089 63.093 62.300 -0.492 0.000 1.113 139 V CB -0.591 30.756 31.823 -0.794 0.000 0.779 139 V HN 0.819 nan 8.190 nan 0.000 0.495 140 F N -0.246 119.689 119.950 -0.025 0.000 2.317 140 F HA 0.295 4.861 4.527 0.066 0.000 0.290 140 F C 1.459 177.260 175.800 0.002 0.000 1.075 140 F CA 0.889 58.880 58.000 -0.015 0.000 1.380 140 F CB 0.108 39.098 39.000 -0.016 0.000 1.093 140 F HN 0.122 nan 8.300 nan 0.000 0.524 141 S N -0.501 115.325 115.700 0.209 0.000 2.638 141 S HA 0.351 4.859 4.470 0.064 0.000 0.302 141 S C -0.899 173.759 174.600 0.096 0.000 1.096 141 S CA -0.715 57.565 58.200 0.133 0.000 0.953 141 S CB 1.283 64.564 63.200 0.135 0.000 1.107 141 S HN 0.096 nan 8.310 nan 0.000 0.503 142 E N 1.970 122.215 120.200 0.075 0.000 2.558 142 E HA 0.018 4.406 4.350 0.064 0.000 0.255 142 E C -0.366 176.284 176.600 0.083 0.000 0.968 142 E CA 0.876 57.313 56.400 0.062 0.000 0.939 142 E CB -0.254 29.475 29.700 0.050 0.000 0.921 142 E HN 0.594 nan 8.360 nan 0.000 0.477 143 E N 3.281 123.527 120.200 0.078 0.000 2.183 143 E HA -0.263 4.125 4.350 0.064 0.000 0.196 143 E C -0.458 176.243 176.600 0.168 0.000 1.364 143 E CA 0.705 57.169 56.400 0.107 0.000 0.700 143 E CB -0.742 29.009 29.700 0.086 0.000 1.106 143 E HN 0.657 nan 8.360 nan 0.000 0.347 144 D N -0.492 120.024 120.400 0.193 0.000 2.349 144 D HA 0.025 4.704 4.640 0.064 0.000 0.214 144 D C 0.019 176.474 176.300 0.258 0.000 1.063 144 D CA 0.050 54.186 54.000 0.227 0.000 0.847 144 D CB 0.081 41.012 40.800 0.218 0.000 0.933 144 D HN 0.180 nan 8.370 nan 0.000 0.513 145 F N 1.123 121.122 119.950 0.082 0.000 2.539 145 F HA 0.301 4.865 4.527 0.063 0.000 0.328 145 F C -0.831 175.027 175.800 0.097 0.000 1.148 145 F CA -1.034 57.038 58.000 0.120 0.000 0.940 145 F CB 1.660 40.692 39.000 0.054 0.000 1.194 145 F HN -0.345 nan 8.300 nan 0.000 0.438 146 D N 5.548 126.064 120.400 0.192 0.000 2.233 146 D HA 0.372 5.050 4.640 0.064 0.000 0.240 146 D C -0.985 175.391 176.300 0.127 0.000 1.074 146 D CA 0.021 54.101 54.000 0.133 0.000 0.838 146 D CB 2.204 43.114 40.800 0.183 0.000 1.124 146 D HN 0.465 nan 8.370 nan 0.000 0.475 147 L N 3.861 125.089 121.223 0.008 0.000 2.349 147 L HA 0.344 4.722 4.340 0.064 0.000 0.278 147 L C -1.148 175.620 176.870 -0.170 0.000 0.996 147 L CA -0.577 54.296 54.840 0.055 0.000 0.825 147 L CB 1.074 43.197 42.059 0.107 0.000 1.243 147 L HN 0.359 nan 8.230 nan 0.000 0.412 148 H N 5.236 124.354 119.070 0.081 0.000 2.495 148 H HA 0.415 5.009 4.556 0.063 0.000 0.348 148 H C -1.196 174.157 175.328 0.042 0.000 1.113 148 H CA -0.695 55.377 56.048 0.041 0.000 1.195 148 H CB 2.847 32.618 29.762 0.015 0.000 1.521 148 H HN 0.389 nan 8.280 nan 0.000 0.509 149 L N 2.409 123.719 121.223 0.145 0.000 2.316 149 L HA 0.309 4.688 4.340 0.064 0.000 0.280 149 L C -0.434 176.486 176.870 0.083 0.000 1.006 149 L CA -0.263 54.633 54.840 0.093 0.000 0.836 149 L CB 1.387 43.478 42.059 0.054 0.000 1.221 149 L HN 0.362 nan 8.230 nan 0.000 0.418 150 S N 3.928 119.673 115.700 0.075 0.000 2.465 150 S HA 0.535 5.043 4.470 0.064 0.000 0.279 150 S C -0.348 174.288 174.600 0.060 0.000 1.201 150 S CA -0.430 57.807 58.200 0.061 0.000 1.053 150 S CB 0.839 64.076 63.200 0.062 0.000 0.953 150 S HN 0.427 nan 8.310 nan 0.000 0.488 151 V N 5.443 125.389 119.914 0.053 0.000 2.289 151 V HA 0.242 4.400 4.120 0.064 0.000 0.272 151 V C 0.958 177.084 176.094 0.054 0.000 1.026 151 V CA -0.605 61.722 62.300 0.045 0.000 0.807 151 V CB 1.083 32.921 31.823 0.025 0.000 1.044 151 V HN 0.737 nan 8.190 nan 0.000 0.443 152 K N 3.540 123.982 120.400 0.069 0.000 2.057 152 K HA -0.006 4.352 4.320 0.064 0.000 0.206 152 K C 0.828 177.461 176.600 0.056 0.000 1.050 152 K CA 1.629 57.964 56.287 0.080 0.000 0.935 152 K CB 0.200 32.752 32.500 0.087 0.000 0.715 152 K HN 0.814 nan 8.250 nan 0.000 0.439 153 S N -4.129 111.596 115.700 0.042 0.000 2.615 153 S HA 0.561 5.070 4.470 0.064 0.000 0.269 153 S C 0.376 174.991 174.600 0.025 0.000 1.161 153 S CA -0.373 57.846 58.200 0.032 0.000 0.817 153 S CB 1.195 64.414 63.200 0.032 0.000 1.131 153 S HN 0.657 nan 8.310 nan 0.000 0.467 154 G N -0.583 108.229 108.800 0.020 0.000 2.163 154 G HA2 0.145 4.143 3.960 0.064 0.000 0.213 154 G HA3 0.145 4.143 3.960 0.064 0.000 0.213 154 G C 0.571 175.475 174.900 0.007 0.000 0.991 154 G CA 0.155 45.267 45.100 0.019 0.000 0.653 154 G HN 1.532 nan 8.290 nan 0.000 0.518 155 G N 0.000 108.794 108.800 -0.010 0.000 5.446 155 G HA2 0.000 3.998 3.960 0.064 0.000 0.244 155 G HA3 0.000 3.998 3.960 0.064 0.000 0.244 155 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 155 G HN 0.000 nan 8.290 nan 0.000 0.925