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 3jqg_1_C DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVXQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.547 176.600 -0.088 0.000 1.382 2 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 2 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 3 A N 2.258 125.010 122.820 -0.114 0.000 2.425 3 A HA 0.508 4.828 4.320 0.000 0.000 0.249 3 A C -2.119 175.341 177.584 -0.206 0.000 1.084 3 A CA -0.837 51.089 52.037 -0.184 0.000 0.781 3 A CB -0.295 18.586 19.000 -0.199 0.000 1.019 3 A HN 0.219 nan 8.150 nan 0.000 0.490 4 P HA 0.379 nan 4.420 nan 0.000 0.273 4 P C -0.550 176.681 177.300 -0.116 0.000 1.250 4 P CA 0.050 63.010 63.100 -0.233 0.000 0.793 4 P CB 0.860 32.309 31.700 -0.418 0.000 1.011 5 A N 0.247 123.094 122.820 0.045 0.000 2.414 5 A HA 0.740 5.060 4.320 0.000 0.000 0.306 5 A C -0.994 176.702 177.584 0.186 0.000 1.054 5 A CA -0.608 51.460 52.037 0.053 0.000 0.724 5 A CB 1.537 20.525 19.000 -0.020 0.000 1.267 5 A HN 0.592 nan 8.150 nan 0.000 0.418 6 A N 1.106 124.010 122.820 0.139 0.000 2.386 6 A HA 0.715 5.035 4.320 0.000 0.000 0.311 6 A C -1.006 176.628 177.584 0.083 0.000 1.068 6 A CA -0.485 51.585 52.037 0.056 0.000 0.743 6 A CB 1.440 20.339 19.000 -0.169 0.000 1.258 6 A HN 1.198 nan 8.150 nan 0.000 0.429 7 V N 2.421 122.381 119.914 0.077 0.000 2.370 7 V HA 0.440 4.560 4.120 0.000 0.000 0.279 7 V C -0.420 175.691 176.094 0.029 0.000 1.029 7 V CA -0.347 62.003 62.300 0.083 0.000 0.870 7 V CB 1.332 33.215 31.823 0.101 0.000 0.984 7 V HN 0.628 nan 8.190 nan 0.000 0.451 8 V N 4.380 124.326 119.914 0.054 0.000 2.409 8 V HA 0.441 4.562 4.120 0.000 0.000 0.291 8 V C 0.473 176.629 176.094 0.103 0.000 1.020 8 V CA -0.590 61.735 62.300 0.041 0.000 0.848 8 V CB 1.917 33.756 31.823 0.028 0.000 0.990 8 V HN 0.982 nan 8.190 nan 0.000 0.430 9 T N 0.856 115.456 114.554 0.078 0.000 2.904 9 T HA 0.509 4.859 4.350 0.000 0.000 0.290 9 T C 1.080 175.930 174.700 0.250 0.000 1.018 9 T CA 0.304 62.499 62.100 0.158 0.000 1.075 9 T CB 1.303 70.141 68.868 -0.051 0.000 0.986 9 T HN 1.894 nan 8.240 nan 0.000 0.523 10 G N 0.926 110.005 108.800 0.466 0.000 2.421 10 G HA2 -0.048 3.912 3.960 0.000 0.000 0.300 10 G HA3 -0.048 3.912 3.960 0.000 0.000 0.300 10 G C 0.732 175.721 174.900 0.147 0.000 0.974 10 G CA 0.115 45.362 45.100 0.246 0.000 1.062 10 G HN 1.538 nan 8.290 nan 0.000 0.514 11 A N -0.840 122.066 122.820 0.144 0.000 2.251 11 A HA 0.670 4.990 4.320 0.000 0.000 0.209 11 A C 2.350 179.971 177.584 0.061 0.000 1.187 11 A CA 1.325 53.417 52.037 0.092 0.000 0.823 11 A CB -0.051 19.008 19.000 0.097 0.000 0.846 11 A HN 1.656 nan 8.150 nan 0.000 0.486 12 A N -0.351 122.504 122.820 0.059 0.000 2.016 12 A HA 0.229 4.549 4.320 0.000 0.000 0.217 12 A C 1.035 178.618 177.584 -0.001 0.000 1.162 12 A CA 0.958 53.003 52.037 0.013 0.000 0.662 12 A CB 0.094 19.087 19.000 -0.013 0.000 0.812 12 A HN 0.425 nan 8.150 nan 0.000 0.450 13 K N -2.646 117.762 120.400 0.014 0.000 2.495 13 K HA 0.594 4.914 4.320 0.000 0.000 0.268 13 K C 0.110 176.714 176.600 0.007 0.000 1.008 13 K CA -0.955 55.335 56.287 0.005 0.000 0.882 13 K CB 1.905 34.407 32.500 0.005 0.000 1.443 13 K HN 0.243 nan 8.250 nan 0.000 0.447 14 R N -0.352 120.147 120.500 -0.002 0.000 3.835 14 R HA -0.328 4.012 4.340 0.000 0.000 0.455 14 R C 1.456 177.752 176.300 -0.008 0.000 0.241 14 R CA 1.746 57.841 56.100 -0.008 0.000 1.439 14 R CB -1.547 28.746 30.300 -0.011 0.000 0.987 14 R HN 0.601 nan 8.270 nan 0.000 0.570 15 I N 0.301 120.863 120.570 -0.013 0.000 2.252 15 I HA -0.172 3.998 4.170 0.000 0.000 0.245 15 I C 2.509 178.625 176.117 -0.003 0.000 1.102 15 I CA 1.827 63.119 61.300 -0.014 0.000 1.385 15 I CB -0.593 37.391 38.000 -0.026 0.000 1.064 15 I HN 0.755 nan 8.210 nan 0.000 0.414 16 G N 0.440 109.246 108.800 0.010 0.000 2.422 16 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 16 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 16 G C 1.778 176.690 174.900 0.019 0.000 1.146 16 G CA 0.574 45.687 45.100 0.021 0.000 0.769 16 G HN 0.274 nan 8.290 nan 0.000 0.547 17 R N 0.483 120.992 120.500 0.015 0.000 2.081 17 R HA 0.003 4.343 4.340 0.000 0.000 0.235 17 R C 2.844 179.148 176.300 0.006 0.000 1.131 17 R CA 1.473 57.579 56.100 0.009 0.000 0.960 17 R CB -0.354 29.947 30.300 0.002 0.000 0.856 17 R HN 0.290 nan 8.270 nan 0.000 0.436 18 A N 1.045 123.866 122.820 0.003 0.000 1.902 18 A HA -0.121 4.199 4.320 0.000 0.000 0.217 18 A C 2.126 179.712 177.584 0.003 0.000 1.181 18 A CA 1.327 53.365 52.037 0.003 0.000 0.623 18 A CB -0.458 18.541 19.000 -0.002 0.000 0.818 18 A HN 0.348 nan 8.150 nan 0.000 0.443 19 I N -0.164 120.404 120.570 -0.003 0.000 2.127 19 I HA -0.312 3.858 4.170 0.000 0.000 0.241 19 I C 3.024 179.131 176.117 -0.015 0.000 1.075 19 I CA 1.253 62.544 61.300 -0.016 0.000 1.334 19 I CB -0.550 37.435 38.000 -0.025 0.000 1.040 19 I HN 0.354 nan 8.210 nan 0.000 0.405 20 A N 0.573 123.392 122.820 -0.002 0.000 1.883 20 A HA -0.170 4.150 4.320 0.000 0.000 0.217 20 A C 2.454 180.060 177.584 0.038 0.000 1.186 20 A CA 2.003 54.046 52.037 0.010 0.000 0.624 20 A CB -1.087 17.924 19.000 0.018 0.000 0.822 20 A HN 0.258 nan 8.150 nan 0.000 0.444 21 V N -0.113 119.821 119.914 0.034 0.000 2.332 21 V HA -0.279 3.841 4.120 0.000 0.000 0.248 21 V C 2.543 178.692 176.094 0.091 0.000 1.055 21 V CA 2.487 64.825 62.300 0.063 0.000 1.038 21 V CB -0.611 31.234 31.823 0.037 0.000 0.651 21 V HN 0.621 nan 8.190 nan 0.000 0.450 22 K N -0.451 119.980 120.400 0.053 0.000 2.062 22 K HA -0.060 4.260 4.320 0.000 0.000 0.205 22 K C 2.139 178.776 176.600 0.062 0.000 1.051 22 K CA 1.116 57.432 56.287 0.049 0.000 0.941 22 K CB -0.182 32.334 32.500 0.027 0.000 0.719 22 K HN 0.348 nan 8.250 nan 0.000 0.440 23 L N 0.116 121.358 121.223 0.031 0.000 2.042 23 L HA -0.268 4.072 4.340 0.000 0.000 0.210 23 L C 2.708 179.687 176.870 0.183 0.000 1.076 23 L CA 1.464 56.312 54.840 0.013 0.000 0.749 23 L CB -0.591 41.368 42.059 -0.166 0.000 0.893 23 L HN 0.446 nan 8.230 nan 0.000 0.432 24 H N -0.001 119.103 119.070 0.057 0.000 2.363 24 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 24 H C 2.154 177.513 175.328 0.052 0.000 1.074 24 H CA 1.433 57.516 56.048 0.058 0.000 1.354 24 H CB 0.314 30.092 29.762 0.026 0.000 1.397 24 H HN 0.427 nan 8.280 nan 0.000 0.516 25 Q N -0.339 119.503 119.800 0.070 0.000 2.226 25 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 25 Q C 1.880 177.873 176.000 -0.012 0.000 0.975 25 Q CA 1.765 57.574 55.803 0.009 0.000 0.866 25 Q CB 0.241 29.009 28.738 0.050 0.000 0.915 25 Q HN 0.391 nan 8.270 nan 0.000 0.440 26 T N -1.469 113.111 114.554 0.043 0.000 3.085 26 T HA 0.082 4.432 4.350 0.000 0.000 0.263 26 T C 1.126 175.823 174.700 -0.004 0.000 1.127 26 T CA 0.905 63.043 62.100 0.063 0.000 1.103 26 T CB 0.308 69.279 68.868 0.172 0.000 0.921 26 T HN 0.571 nan 8.240 nan 0.000 0.510 27 G N 0.036 108.801 108.800 -0.059 0.000 2.192 27 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 27 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 27 G C -0.090 174.687 174.900 -0.204 0.000 0.999 27 G CA -0.765 44.230 45.100 -0.175 0.000 0.659 27 G HN 0.468 nan 8.290 nan 0.000 0.503 28 Y N 1.324 121.541 120.300 -0.138 0.000 2.379 28 Y HA 0.535 5.085 4.550 0.000 0.000 0.337 28 Y C 1.534 177.342 175.900 -0.152 0.000 1.238 28 Y CA 0.039 58.061 58.100 -0.130 0.000 1.405 28 Y CB 0.506 38.922 38.460 -0.072 0.000 1.310 28 Y HN 0.105 nan 8.280 nan 0.000 0.569 29 R N 1.779 122.196 120.500 -0.139 0.000 2.357 29 R HA 0.536 4.876 4.340 0.000 0.000 0.296 29 R C -1.032 175.079 176.300 -0.316 0.000 1.052 29 R CA -0.832 55.013 56.100 -0.425 0.000 0.988 29 R CB 0.895 30.457 30.300 -1.229 0.000 1.025 29 R HN 0.508 nan 8.270 nan 0.000 0.469 30 V N -0.441 119.422 119.914 -0.085 0.000 2.715 30 V HA 0.564 4.684 4.120 0.000 0.000 0.310 30 V C -0.221 176.055 176.094 0.302 0.000 1.054 30 V CA -0.974 61.390 62.300 0.107 0.000 0.928 30 V CB 2.079 33.951 31.823 0.083 0.000 1.007 30 V HN 0.391 nan 8.190 nan 0.000 0.437 31 V N 5.235 125.317 119.914 0.280 0.000 2.333 31 V HA 0.427 4.547 4.120 0.000 0.000 0.274 31 V C 0.105 176.307 176.094 0.181 0.000 1.028 31 V CA -0.209 62.241 62.300 0.249 0.000 0.851 31 V CB 1.093 33.045 31.823 0.215 0.000 1.000 31 V HN 0.790 nan 8.190 nan 0.000 0.456 32 I N 5.957 126.632 120.570 0.174 0.000 2.278 32 I HA 0.205 4.375 4.170 0.000 0.000 0.296 32 I C 0.727 176.983 176.117 0.232 0.000 1.121 32 I CA -0.055 61.346 61.300 0.167 0.000 1.267 32 I CB -0.066 38.009 38.000 0.125 0.000 1.447 32 I HN 0.658 nan 8.210 nan 0.000 0.509 33 H N 7.910 127.057 119.070 0.128 0.000 2.615 33 H HA 0.263 4.819 4.556 0.000 0.000 0.363 33 H C -1.331 174.110 175.328 0.188 0.000 1.148 33 H CA 0.049 56.149 56.048 0.086 0.000 1.401 33 H CB 1.067 30.841 29.762 0.020 0.000 1.461 33 H HN 0.553 nan 8.280 nan 0.000 0.588 34 Y N 1.167 120.923 120.300 -0.907 0.000 2.670 34 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 34 Y C 0.064 175.631 175.900 -0.554 0.000 1.185 34 Y CA -0.901 56.835 58.100 -0.607 0.000 1.053 34 Y CB 1.094 39.425 38.460 -0.215 0.000 1.298 34 Y HN 0.718 nan 8.280 nan 0.000 0.459 35 H N -0.224 118.757 119.070 -0.150 0.000 2.249 35 H HA 0.282 4.838 4.556 0.000 0.000 0.261 35 H C 0.153 175.552 175.328 0.118 0.000 0.976 35 H CA 0.346 56.363 56.048 -0.052 0.000 1.322 35 H CB 0.667 30.455 29.762 0.043 0.000 1.418 35 H HN 0.714 nan 8.280 nan 0.000 0.561 36 N N 0.397 119.090 118.700 -0.011 0.000 2.415 36 N HA 0.018 4.758 4.740 0.000 0.000 0.174 36 N C 0.325 175.848 175.510 0.021 0.000 1.048 36 N CA 0.294 53.300 53.050 -0.073 0.000 0.895 36 N CB 0.640 39.014 38.487 -0.189 0.000 1.036 36 N HN 0.028 nan 8.380 nan 0.000 0.449 37 S N 1.419 117.147 115.700 0.046 0.000 3.697 37 S HA 0.312 4.782 4.470 0.000 0.000 0.207 37 S C 1.421 175.834 174.600 -0.312 0.000 1.459 37 S CA -0.334 57.823 58.200 -0.072 0.000 1.122 37 S CB 0.018 63.195 63.200 -0.039 0.000 1.311 37 S HN 0.317 nan 8.310 nan 0.000 0.487 38 A N 1.824 124.411 122.820 -0.389 0.000 1.873 38 A HA -0.204 4.116 4.320 0.000 0.000 0.218 38 A C 2.080 179.382 177.584 -0.471 0.000 1.193 38 A CA 1.632 53.227 52.037 -0.736 0.000 0.629 38 A CB -0.480 18.354 19.000 -0.277 0.000 0.826 38 A HN 0.621 nan 8.150 nan 0.000 0.447 39 E N -0.496 119.556 120.200 -0.248 0.000 2.058 39 E HA -0.188 4.162 4.350 0.000 0.000 0.194 39 E C 2.228 178.732 176.600 -0.161 0.000 0.997 39 E CA 1.199 57.500 56.400 -0.164 0.000 0.801 39 E CB -0.242 29.396 29.700 -0.103 0.000 0.746 39 E HN 0.565 nan 8.360 nan 0.000 0.450 40 A N 1.008 123.732 122.820 -0.160 0.000 1.930 40 A HA -0.043 4.277 4.320 0.000 0.000 0.217 40 A C 2.346 179.844 177.584 -0.144 0.000 1.175 40 A CA 1.626 53.590 52.037 -0.122 0.000 0.627 40 A CB -0.625 18.322 19.000 -0.088 0.000 0.815 40 A HN 0.391 nan 8.150 nan 0.000 0.443 41 A N -0.223 122.452 122.820 -0.241 0.000 1.865 41 A HA -0.075 4.245 4.320 0.000 0.000 0.217 41 A C 2.235 179.724 177.584 -0.158 0.000 1.191 41 A CA 2.086 53.987 52.037 -0.227 0.000 0.623 41 A CB -1.161 17.556 19.000 -0.472 0.000 0.826 41 A HN 0.469 nan 8.150 nan 0.000 0.444 42 V N -0.474 119.320 119.914 -0.199 0.000 2.287 42 V HA -0.247 3.873 4.120 0.000 0.000 0.248 42 V C 2.730 178.778 176.094 -0.076 0.000 1.053 42 V CA 2.341 64.575 62.300 -0.111 0.000 1.027 42 V CB -1.153 30.603 31.823 -0.111 0.000 0.646 42 V HN 0.629 nan 8.190 nan 0.000 0.447 43 S N -0.105 115.545 115.700 -0.083 0.000 2.380 43 S HA -0.252 4.218 4.470 0.000 0.000 0.229 43 S C 1.925 176.494 174.600 -0.052 0.000 1.043 43 S CA 2.307 60.471 58.200 -0.060 0.000 1.038 43 S CB -0.420 62.743 63.200 -0.061 0.000 0.872 43 S HN 0.468 nan 8.310 nan 0.000 0.456 44 L N 1.594 122.782 121.223 -0.058 0.000 2.027 44 L HA 0.114 4.454 4.340 0.000 0.000 0.206 44 L C 2.430 179.263 176.870 -0.062 0.000 1.074 44 L CA 2.184 56.993 54.840 -0.053 0.000 0.745 44 L CB -1.252 40.781 42.059 -0.044 0.000 0.898 44 L HN 0.281 nan 8.230 nan 0.000 0.433 45 A N -0.581 122.209 122.820 -0.050 0.000 1.883 45 A HA -0.250 4.070 4.320 0.000 0.000 0.217 45 A C 1.999 179.558 177.584 -0.041 0.000 1.186 45 A CA 1.988 54.001 52.037 -0.041 0.000 0.624 45 A CB -0.998 18.001 19.000 -0.003 0.000 0.822 45 A HN 0.552 nan 8.150 nan 0.000 0.444 46 D N -0.647 119.734 120.400 -0.032 0.000 2.116 46 D HA -0.197 4.443 4.640 0.000 0.000 0.193 46 D C 1.893 178.179 176.300 -0.023 0.000 0.998 46 D CA 1.642 55.629 54.000 -0.021 0.000 0.836 46 D CB -0.446 40.342 40.800 -0.021 0.000 0.951 46 D HN 0.757 nan 8.370 nan 0.000 0.449 47 E N 0.335 120.515 120.200 -0.034 0.000 2.038 47 E HA -0.171 4.179 4.350 0.000 0.000 0.195 47 E C 2.332 178.909 176.600 -0.038 0.000 1.000 47 E CA 0.803 57.187 56.400 -0.028 0.000 0.803 47 E CB -0.168 29.514 29.700 -0.029 0.000 0.750 47 E HN 0.219 nan 8.360 nan 0.000 0.448 48 L N 0.848 122.003 121.223 -0.114 0.000 2.046 48 L HA -0.188 4.152 4.340 0.000 0.000 0.208 48 L C 2.426 179.239 176.870 -0.095 0.000 1.077 48 L CA 1.000 55.680 54.840 -0.266 0.000 0.747 48 L CB -0.614 41.055 42.059 -0.650 0.000 0.896 48 L HN 0.218 nan 8.230 nan 0.000 0.432 49 N N 0.270 118.943 118.700 -0.046 0.000 2.244 49 N HA -0.174 4.566 4.740 0.000 0.000 0.183 49 N C 1.788 177.326 175.510 0.047 0.000 1.016 49 N CA 0.978 54.047 53.050 0.031 0.000 0.866 49 N CB -0.044 38.462 38.487 0.032 0.000 0.980 49 N HN 0.317 nan 8.380 nan 0.000 0.430 50 K N 1.048 121.466 120.400 0.030 0.000 2.097 50 K HA -0.159 4.161 4.320 0.000 0.000 0.206 50 K C 1.730 178.360 176.600 0.051 0.000 1.049 50 K CA 1.158 57.465 56.287 0.033 0.000 0.933 50 K CB 0.137 32.649 32.500 0.020 0.000 0.717 50 K HN -0.062 nan 8.250 nan 0.000 0.442 51 E N 0.458 120.706 120.200 0.079 0.000 2.028 51 E HA -0.038 4.312 4.350 0.000 0.000 0.191 51 E C -0.220 176.442 176.600 0.102 0.000 0.988 51 E CA 1.318 57.782 56.400 0.106 0.000 0.799 51 E CB 0.326 30.131 29.700 0.176 0.000 0.755 51 E HN 0.128 nan 8.360 nan 0.000 0.447 52 R N -0.169 120.421 120.500 0.149 0.000 2.514 52 R HA 0.416 4.756 4.340 0.000 0.000 0.296 52 R C -0.952 175.415 176.300 0.112 0.000 1.012 52 R CA -0.437 55.725 56.100 0.102 0.000 0.897 52 R CB 2.113 32.453 30.300 0.065 0.000 1.184 52 R HN -0.050 nan 8.270 nan 0.000 0.440 53 S N 2.079 117.824 115.700 0.076 0.000 2.549 53 S HA 0.011 4.481 4.470 0.000 0.000 0.286 53 S C 0.290 174.950 174.600 0.100 0.000 1.314 53 S CA -0.341 57.904 58.200 0.076 0.000 1.062 53 S CB 0.103 63.337 63.200 0.055 0.000 0.865 53 S HN 0.810 nan 8.310 nan 0.000 0.498 54 N N -0.219 118.551 118.700 0.117 0.000 2.738 54 N HA -0.166 4.574 4.740 0.000 0.000 0.249 54 N C 0.412 176.076 175.510 0.256 0.000 1.047 54 N CA 0.949 54.099 53.050 0.168 0.000 0.707 54 N CB -1.622 36.948 38.487 0.138 0.000 0.937 54 N HN 0.863 nan 8.380 nan 0.000 0.545 55 T N -4.597 110.091 114.554 0.224 0.000 3.043 55 T HA 0.632 4.982 4.350 0.000 0.000 0.272 55 T C 0.201 175.001 174.700 0.167 0.000 0.990 55 T CA 0.222 62.420 62.100 0.163 0.000 0.897 55 T CB 0.832 69.828 68.868 0.213 0.000 1.111 55 T HN 0.470 nan 8.240 nan 0.000 0.529 56 A N 1.347 124.322 122.820 0.259 0.000 2.408 56 A HA 0.778 5.098 4.320 0.000 0.000 0.295 56 A C -0.576 177.152 177.584 0.240 0.000 1.040 56 A CA -0.714 51.451 52.037 0.213 0.000 0.707 56 A CB 1.662 20.654 19.000 -0.014 0.000 1.235 56 A HN 0.971 nan 8.150 nan 0.000 0.418 57 V N 0.713 120.786 119.914 0.266 0.000 3.102 57 V HA 0.955 5.075 4.120 0.000 0.000 0.312 57 V C 0.121 176.298 176.094 0.138 0.000 1.135 57 V CA -0.294 62.086 62.300 0.134 0.000 1.022 57 V CB 1.135 32.963 31.823 0.008 0.000 1.056 57 V HN 1.752 nan 8.190 nan 0.000 0.436 61 A N 3.010 125.793 122.820 -0.062 0.000 2.532 61 A HA 0.430 4.750 4.320 0.000 0.000 0.296 61 A C -1.446 176.168 177.584 0.050 0.000 1.058 61 A CA -0.644 51.429 52.037 0.060 0.000 0.729 61 A CB 1.401 20.436 19.000 0.059 0.000 1.285 61 A HN 0.573 nan 8.150 nan 0.000 0.396 62 D N 1.722 122.034 120.400 -0.147 0.000 2.450 62 D HA 0.228 4.868 4.640 0.000 0.000 0.247 62 D C 0.603 176.777 176.300 -0.211 0.000 1.162 62 D CA 0.262 53.991 54.000 -0.451 0.000 0.879 62 D CB 0.677 41.294 40.800 -0.305 0.000 1.163 62 D HN 0.442 nan 8.370 nan 0.000 0.472 63 L N 2.718 123.820 121.223 -0.202 0.000 2.640 63 L HA 0.089 4.429 4.340 0.000 0.000 0.230 63 L C 0.889 177.728 176.870 -0.052 0.000 1.123 63 L CA -0.101 54.680 54.840 -0.098 0.000 0.900 63 L CB 0.070 42.084 42.059 -0.075 0.000 1.146 63 L HN 0.273 nan 8.230 nan 0.000 0.484 64 T N 0.884 115.402 114.554 -0.060 0.000 2.939 64 T HA -0.084 4.266 4.350 0.000 0.000 0.319 64 T C 0.404 175.104 174.700 -0.000 0.000 1.082 64 T CA 0.130 62.227 62.100 -0.005 0.000 1.133 64 T CB 0.357 69.229 68.868 0.007 0.000 1.019 64 T HN 0.123 nan 8.240 nan 0.000 0.548 65 N N 1.655 120.365 118.700 0.016 0.000 2.497 65 N HA 0.324 5.064 4.740 0.000 0.000 0.268 65 N C -0.428 175.091 175.510 0.015 0.000 1.171 65 N CA 0.107 53.167 53.050 0.016 0.000 0.948 65 N CB 0.348 38.846 38.487 0.019 0.000 1.069 65 N HN 0.782 nan 8.380 nan 0.000 0.460 66 S N 1.821 117.529 115.700 0.013 0.000 2.655 66 S HA 0.221 4.691 4.470 0.000 0.000 0.266 66 S C 0.549 175.156 174.600 0.012 0.000 1.149 66 S CA -0.788 57.419 58.200 0.012 0.000 0.818 66 S CB 0.239 63.444 63.200 0.009 0.000 1.130 66 S HN 0.580 nan 8.310 nan 0.000 0.476 67 N N 0.827 119.533 118.700 0.011 0.000 2.289 67 N HA -0.130 4.611 4.740 0.000 0.000 0.184 67 N C 1.674 177.189 175.510 0.007 0.000 1.016 67 N CA 1.868 54.924 53.050 0.010 0.000 0.872 67 N CB -1.011 37.481 38.487 0.008 0.000 0.973 67 N HN 1.095 nan 8.380 nan 0.000 0.433 68 V N -2.803 117.114 119.914 0.005 0.000 3.608 68 V HA 0.155 4.275 4.120 0.000 0.000 0.269 68 V C 2.209 178.301 176.094 -0.004 0.000 1.245 68 V CA 0.053 62.353 62.300 0.000 0.000 1.138 68 V CB -0.781 31.042 31.823 -0.001 0.000 0.841 68 V HN 0.061 nan 8.190 nan 0.000 0.451 69 L N 1.646 122.868 121.223 -0.001 0.000 1.990 69 L HA 0.027 4.367 4.340 0.000 0.000 0.213 69 L C 0.090 176.956 176.870 -0.008 0.000 1.072 69 L CA 2.653 57.489 54.840 -0.007 0.000 0.755 69 L CB -1.761 40.300 42.059 0.003 0.000 0.889 69 L HN 0.268 nan 8.230 nan 0.000 0.432 70 P HA -0.219 nan 4.420 nan 0.000 0.216 70 P C 1.571 178.859 177.300 -0.020 0.000 1.157 70 P CA 2.330 65.427 63.100 -0.006 0.000 0.880 70 P CB -0.255 31.448 31.700 0.005 0.000 0.791 71 A N -0.775 122.036 122.820 -0.016 0.000 1.933 71 A HA -0.171 4.149 4.320 0.000 0.000 0.218 71 A C 2.315 179.886 177.584 -0.021 0.000 1.175 71 A CA 2.160 54.185 52.037 -0.019 0.000 0.628 71 A CB -1.523 17.469 19.000 -0.014 0.000 0.814 71 A HN 0.160 nan 8.150 nan 0.000 0.444 72 S N -0.805 114.882 115.700 -0.022 0.000 2.382 72 S HA -0.195 4.275 4.470 0.000 0.000 0.228 72 S C 1.886 176.465 174.600 -0.036 0.000 1.027 72 S CA 1.445 59.629 58.200 -0.027 0.000 0.991 72 S CB -0.680 62.500 63.200 -0.033 0.000 0.823 72 S HN 0.725 nan 8.310 nan 0.000 0.469 73 C N 1.240 120.514 119.300 -0.043 0.000 2.475 73 C HA 0.052 4.512 4.460 0.000 0.000 0.279 73 C C 2.692 177.664 174.990 -0.030 0.000 1.322 73 C CA 0.340 59.327 59.018 -0.051 0.000 1.734 73 C CB -1.081 26.626 27.740 -0.056 0.000 2.005 73 C HN 0.686 nan 8.230 nan 0.000 0.495 74 E N 0.978 121.160 120.200 -0.031 0.000 2.171 74 E HA -0.222 4.128 4.350 0.000 0.000 0.197 74 E C 1.807 178.402 176.600 -0.010 0.000 0.997 74 E CA 1.303 57.687 56.400 -0.028 0.000 0.810 74 E CB 0.025 29.702 29.700 -0.038 0.000 0.738 74 E HN 0.509 nan 8.360 nan 0.000 0.467 75 E N -0.172 120.023 120.200 -0.008 0.000 2.385 75 E HA -0.007 4.343 4.350 0.000 0.000 0.194 75 E C 1.994 178.606 176.600 0.021 0.000 1.013 75 E CA 0.256 56.658 56.400 0.003 0.000 0.866 75 E CB 0.113 29.811 29.700 -0.004 0.000 0.832 75 E HN 0.457 nan 8.360 nan 0.000 0.500 76 I N 0.754 121.334 120.570 0.016 0.000 2.286 76 I HA -0.207 3.963 4.170 0.000 0.000 0.245 76 I C 1.973 178.138 176.117 0.080 0.000 1.104 76 I CA 0.611 61.931 61.300 0.032 0.000 1.397 76 I CB -0.099 37.889 38.000 -0.020 0.000 1.072 76 I HN 0.052 nan 8.210 nan 0.000 0.417 77 I N 0.939 121.569 120.570 0.099 0.000 2.315 77 I HA -0.237 3.933 4.170 0.000 0.000 0.248 77 I C 2.125 178.398 176.117 0.260 0.000 1.117 77 I CA 1.450 62.867 61.300 0.195 0.000 1.404 77 I CB -1.588 36.530 38.000 0.197 0.000 1.071 77 I HN 0.302 nan 8.210 nan 0.000 0.419 78 N N 1.093 119.881 118.700 0.146 0.000 2.166 78 N HA -0.149 4.591 4.740 0.000 0.000 0.186 78 N C 2.087 177.677 175.510 0.132 0.000 1.019 78 N CA 1.700 54.829 53.050 0.131 0.000 0.856 78 N CB -0.364 38.143 38.487 0.033 0.000 0.993 78 N HN 0.459 nan 8.380 nan 0.000 0.426 79 S N -0.594 115.154 115.700 0.080 0.000 2.399 79 S HA -0.131 4.339 4.470 0.000 0.000 0.231 79 S C 2.437 177.026 174.600 -0.019 0.000 1.022 79 S CA 0.926 59.138 58.200 0.021 0.000 0.983 79 S CB -0.951 62.260 63.200 0.018 0.000 0.803 79 S HN 0.461 nan 8.310 nan 0.000 0.480 80 C N 0.546 119.881 119.300 0.058 0.000 2.446 80 C HA 0.153 4.613 4.460 0.000 0.000 0.277 80 C C 2.301 177.267 174.990 -0.040 0.000 1.275 80 C CA 0.497 59.539 59.018 0.040 0.000 1.727 80 C CB -1.791 26.002 27.740 0.087 0.000 2.010 80 C HN 0.611 nan 8.230 nan 0.000 0.486 81 F N 1.107 121.065 119.950 0.015 0.000 2.186 81 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 81 F C 2.661 178.437 175.800 -0.041 0.000 1.090 81 F CA 1.595 59.595 58.000 -0.001 0.000 1.307 81 F CB -0.478 38.510 39.000 -0.019 0.000 1.019 81 F HN 0.157 nan 8.300 nan 0.000 0.489 82 R N -0.041 120.518 120.500 0.098 0.000 2.083 82 R HA -0.155 4.185 4.340 0.000 0.000 0.237 82 R C 2.383 178.612 176.300 -0.118 0.000 1.137 82 R CA 1.481 57.577 56.100 -0.005 0.000 0.951 82 R CB -0.814 29.470 30.300 -0.027 0.000 0.851 82 R HN 0.297 nan 8.270 nan 0.000 0.434 83 A N -0.323 122.309 122.820 -0.313 0.000 1.935 83 A HA 0.011 4.331 4.320 0.000 0.000 0.214 83 A C 1.532 178.771 177.584 -0.575 0.000 1.178 83 A CA 0.855 52.508 52.037 -0.639 0.000 0.640 83 A CB -0.036 18.242 19.000 -1.204 0.000 0.825 83 A HN 0.299 nan 8.150 nan 0.000 0.447 84 F N -2.236 117.713 119.950 -0.003 0.000 2.784 84 F HA 0.371 4.897 4.527 -0.000 0.000 0.323 84 F C 1.740 177.513 175.800 -0.045 0.000 1.085 84 F CA 0.333 58.316 58.000 -0.027 0.000 1.196 84 F CB 0.796 39.770 39.000 -0.044 0.000 1.053 84 F HN 0.346 nan 8.300 nan 0.000 0.578 85 G N 2.113 110.968 108.800 0.092 0.000 2.162 85 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 85 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 85 G C 0.135 175.050 174.900 0.024 0.000 0.976 85 G CA 0.360 45.519 45.100 0.098 0.000 0.655 85 G HN 0.527 nan 8.290 nan 0.000 0.533 86 R N -2.360 117.982 120.500 -0.263 0.000 2.728 86 R HA 0.645 4.985 4.340 0.000 0.000 0.274 86 R C -1.508 174.275 176.300 -0.863 0.000 1.032 86 R CA -0.450 55.323 56.100 -0.546 0.000 0.866 86 R CB 0.834 31.029 30.300 -0.175 0.000 1.263 86 R HN 0.722 nan 8.270 nan 0.000 0.475 87 C N 1.961 120.727 119.300 -0.890 0.000 2.660 87 C HA 0.399 4.859 4.460 0.000 0.000 0.336 87 C C 0.081 175.000 174.990 -0.118 0.000 1.058 87 C CA -0.408 58.353 59.018 -0.429 0.000 1.368 87 C CB 0.584 28.066 27.740 -0.430 0.000 1.884 87 C HN 0.950 nan 8.230 nan 0.000 0.454 88 D N 2.167 122.621 120.400 0.091 0.000 2.277 88 D HA 0.103 4.743 4.640 0.000 0.000 0.209 88 D C 0.308 176.862 176.300 0.424 0.000 0.970 88 D CA 1.044 55.174 54.000 0.218 0.000 0.874 88 D CB 0.831 41.746 40.800 0.191 0.000 0.982 88 D HN 0.395 nan 8.370 nan 0.000 0.504 89 V N 1.652 121.773 119.914 0.345 0.000 2.709 89 V HA 0.330 4.450 4.120 0.000 0.000 0.308 89 V C -1.030 175.074 176.094 0.017 0.000 1.062 89 V CA -0.900 61.470 62.300 0.116 0.000 0.901 89 V CB 2.870 34.648 31.823 -0.075 0.000 1.003 89 V HN -0.040 nan 8.190 nan 0.000 0.425 90 L N 6.007 127.052 121.223 -0.297 0.000 2.372 90 L HA 0.739 5.079 4.340 0.000 0.000 0.274 90 L C -0.859 175.865 176.870 -0.243 0.000 0.988 90 L CA -0.140 54.516 54.840 -0.306 0.000 0.833 90 L CB 1.828 43.514 42.059 -0.621 0.000 1.236 90 L HN 0.421 nan 8.230 nan 0.000 0.410 91 V N 5.183 125.011 119.914 -0.145 0.000 2.334 91 V HA 0.470 4.590 4.120 0.000 0.000 0.281 91 V C -0.143 175.904 176.094 -0.079 0.000 1.016 91 V CA -0.656 61.577 62.300 -0.111 0.000 0.832 91 V CB 1.192 32.963 31.823 -0.087 0.000 0.999 91 V HN 0.711 nan 8.190 nan 0.000 0.439 92 N N 4.031 122.683 118.700 -0.081 0.000 2.645 92 N HA 0.156 4.896 4.740 0.000 0.000 0.233 92 N C 0.670 176.163 175.510 -0.029 0.000 1.058 92 N CA 0.053 53.069 53.050 -0.058 0.000 0.942 92 N CB 1.056 39.505 38.487 -0.063 0.000 1.210 92 N HN 0.791 nan 8.380 nan 0.000 0.512 93 N N 1.241 119.938 118.700 -0.005 0.000 2.463 93 N HA 0.072 4.812 4.740 0.000 0.000 0.183 93 N C 0.239 175.778 175.510 0.050 0.000 1.064 93 N CA -0.169 52.892 53.050 0.017 0.000 0.879 93 N CB 0.337 38.836 38.487 0.020 0.000 1.148 93 N HN 0.377 nan 8.380 nan 0.000 0.451 94 A N 0.282 123.145 122.820 0.073 0.000 2.540 94 A HA 0.417 4.737 4.320 0.000 0.000 0.239 94 A C -0.016 177.631 177.584 0.105 0.000 1.061 94 A CA 0.337 52.444 52.037 0.116 0.000 0.758 94 A CB -0.035 19.057 19.000 0.153 0.000 0.991 94 A HN 0.282 nan 8.150 nan 0.000 0.502 95 S N 0.912 116.696 115.700 0.141 0.000 2.584 95 S HA 0.586 5.056 4.470 0.000 0.000 0.280 95 S C -0.553 174.185 174.600 0.230 0.000 1.162 95 S CA 0.063 58.367 58.200 0.173 0.000 0.951 95 S CB 0.816 64.122 63.200 0.177 0.000 1.108 95 S HN 1.988 nan 8.310 nan 0.000 0.464 96 A N 3.405 126.376 122.820 0.251 0.000 2.304 96 A HA 0.867 5.187 4.320 0.000 0.000 0.301 96 A C -0.813 176.985 177.584 0.356 0.000 1.132 96 A CA -0.482 51.739 52.037 0.306 0.000 0.819 96 A CB 0.366 19.553 19.000 0.312 0.000 1.094 96 A HN 1.471 nan 8.150 nan 0.000 0.492 97 F N 3.026 123.072 119.950 0.161 0.000 2.787 97 F HA 0.593 5.119 4.527 -0.001 0.000 0.340 97 F C -1.519 174.373 175.800 0.154 0.000 1.232 97 F CA -0.602 57.406 58.000 0.014 0.000 1.051 97 F CB 1.000 39.904 39.000 -0.160 0.000 1.330 97 F HN 0.752 nan 8.300 nan 0.000 0.522 98 Y N 3.688 123.744 120.300 -0.407 0.000 2.641 98 Y HA 0.745 5.295 4.550 0.001 0.000 0.333 98 Y C -3.239 172.101 175.900 -0.935 0.000 1.174 98 Y CA -2.980 54.791 58.100 -0.548 0.000 1.057 98 Y CB 0.595 38.905 38.460 -0.250 0.000 1.322 98 Y HN 0.290 nan 8.280 nan 0.000 0.457 99 P HA 0.192 nan 4.420 nan 0.000 0.271 99 P C -0.317 176.713 177.300 -0.450 0.000 1.216 99 P CA -0.041 62.361 63.100 -1.162 0.000 0.771 99 P CB 1.182 32.444 31.700 -0.730 0.000 0.864 100 T N -0.294 114.028 114.554 -0.387 0.000 3.317 100 T HA 0.394 4.744 4.350 0.000 0.000 0.361 100 T C -2.629 172.006 174.700 -0.108 0.000 1.499 100 T CA -2.293 59.711 62.100 -0.159 0.000 1.529 100 T CB -0.222 68.575 68.868 -0.119 0.000 0.997 100 T HN 0.102 nan 8.240 nan 0.000 0.624 101 P HA 0.178 nan 4.420 nan 0.000 0.265 101 P C 0.821 178.107 177.300 -0.022 0.000 1.187 101 P CA -0.361 62.714 63.100 -0.042 0.000 0.766 101 P CB 0.817 32.498 31.700 -0.031 0.000 0.820 102 L N 1.421 122.639 121.223 -0.008 0.000 2.270 102 L HA 0.027 4.367 4.340 0.000 0.000 0.210 102 L C 0.969 177.838 176.870 -0.002 0.000 1.104 102 L CA 0.742 55.580 54.840 -0.003 0.000 0.804 102 L CB -0.126 41.935 42.059 0.003 0.000 0.937 102 L HN 0.173 nan 8.230 nan 0.000 0.450 114 K N 1.772 122.142 120.400 -0.051 0.000 2.561 114 K HA 0.214 4.535 4.320 0.000 0.000 0.280 114 K C 1.467 178.065 176.600 -0.003 0.000 0.975 114 K CA 0.826 57.096 56.287 -0.028 0.000 1.024 114 K CB 0.430 32.908 32.500 -0.037 0.000 0.883 114 K HN 0.656 nan 8.250 nan 0.000 0.496 115 T N -0.825 113.733 114.554 0.007 0.000 2.900 115 T HA -0.021 4.329 4.350 0.000 0.000 0.307 115 T C 1.276 175.991 174.700 0.025 0.000 1.065 115 T CA -0.766 61.341 62.100 0.012 0.000 1.105 115 T CB 1.239 70.114 68.868 0.012 0.000 0.979 115 T HN 0.350 nan 8.240 nan 0.000 0.544 116 V N 1.949 121.875 119.914 0.020 0.000 2.469 116 V HA -0.185 3.935 4.120 0.000 0.000 0.251 116 V C 2.774 178.886 176.094 0.029 0.000 1.064 116 V CA 2.426 64.741 62.300 0.025 0.000 1.066 116 V CB -0.958 30.872 31.823 0.012 0.000 0.667 116 V HN 1.027 nan 8.190 nan 0.000 0.461 117 E N -0.792 119.422 120.200 0.023 0.000 2.153 117 E HA -0.208 4.143 4.350 0.000 0.000 0.194 117 E C 1.979 178.600 176.600 0.035 0.000 0.988 117 E CA 1.925 58.339 56.400 0.023 0.000 0.811 117 E CB -1.056 28.653 29.700 0.016 0.000 0.746 117 E HN 0.616 nan 8.360 nan 0.000 0.466 118 T N 1.627 116.207 114.554 0.044 0.000 2.812 118 T HA -0.118 4.232 4.350 0.000 0.000 0.264 118 T C 1.992 176.754 174.700 0.104 0.000 1.042 118 T CA 1.488 63.625 62.100 0.062 0.000 1.140 118 T CB -0.160 68.739 68.868 0.052 0.000 0.870 118 T HN 0.249 nan 8.240 nan 0.000 0.445 119 Q N 0.489 120.364 119.800 0.125 0.000 2.061 119 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 119 Q C 2.558 178.606 176.000 0.080 0.000 0.984 119 Q CA 1.365 57.277 55.803 0.181 0.000 0.846 119 Q CB -0.644 28.198 28.738 0.174 0.000 0.902 119 Q HN 0.313 nan 8.270 nan 0.000 0.421 120 V N 1.212 121.153 119.914 0.045 0.000 2.231 120 V HA -0.362 3.758 4.120 0.000 0.000 0.248 120 V C 2.342 178.454 176.094 0.030 0.000 1.054 120 V CA 2.058 64.371 62.300 0.021 0.000 1.015 120 V CB -1.215 30.615 31.823 0.012 0.000 0.638 120 V HN 0.490 nan 8.190 nan 0.000 0.444 121 A N -0.583 122.262 122.820 0.041 0.000 1.892 121 A HA -0.307 4.013 4.320 0.000 0.000 0.218 121 A C 2.166 179.784 177.584 0.058 0.000 1.188 121 A CA 2.352 54.414 52.037 0.043 0.000 0.631 121 A CB -0.558 18.467 19.000 0.042 0.000 0.822 121 A HN 0.691 nan 8.150 nan 0.000 0.447 122 E N -0.526 119.732 120.200 0.096 0.000 2.046 122 E HA -0.063 4.287 4.350 0.000 0.000 0.190 122 E C 2.050 178.708 176.600 0.096 0.000 0.982 122 E CA 1.071 57.547 56.400 0.127 0.000 0.800 122 E CB -0.231 29.613 29.700 0.241 0.000 0.756 122 E HN 0.617 nan 8.360 nan 0.000 0.449 123 L N 0.762 122.012 121.223 0.045 0.000 2.044 123 L HA -0.123 4.217 4.340 0.000 0.000 0.205 123 L C 2.335 179.210 176.870 0.009 0.000 1.075 123 L CA 0.491 55.331 54.840 0.000 0.000 0.747 123 L CB -0.213 41.789 42.059 -0.096 0.000 0.903 123 L HN 0.182 nan 8.230 nan 0.000 0.435 124 I N -0.047 120.524 120.570 0.002 0.000 2.353 124 I HA -0.092 4.078 4.170 0.000 0.000 0.248 124 I C 2.634 178.756 176.117 0.008 0.000 1.119 124 I CA 1.415 62.712 61.300 -0.005 0.000 1.417 124 I CB -1.945 36.047 38.000 -0.013 0.000 1.078 124 I HN 0.207 nan 8.210 nan 0.000 0.421 125 G N 1.468 110.281 108.800 0.021 0.000 2.433 125 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 125 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 125 G C 1.740 176.656 174.900 0.026 0.000 1.186 125 G CA 1.857 46.972 45.100 0.025 0.000 0.779 125 G HN 0.467 nan 8.290 nan 0.000 0.543 126 T N -1.593 112.985 114.554 0.040 0.000 2.904 126 T HA -0.019 4.331 4.350 0.000 0.000 0.267 126 T C 2.011 176.736 174.700 0.041 0.000 1.059 126 T CA 1.327 63.455 62.100 0.046 0.000 1.137 126 T CB -0.143 68.779 68.868 0.089 0.000 0.879 126 T HN 0.179 nan 8.240 nan 0.000 0.467 127 N N 0.791 119.512 118.700 0.036 0.000 2.392 127 N HA 0.364 5.104 4.740 0.000 0.000 0.177 127 N C 1.516 177.021 175.510 -0.008 0.000 1.066 127 N CA 0.932 53.989 53.050 0.012 0.000 0.895 127 N CB 0.537 39.012 38.487 -0.020 0.000 0.988 127 N HN 0.636 nan 8.380 nan 0.000 0.457 128 A N 0.110 122.933 122.820 0.004 0.000 1.878 128 A HA 0.301 4.621 4.320 0.000 0.000 0.201 128 A C 1.839 179.454 177.584 0.053 0.000 1.831 128 A CA -0.167 51.876 52.037 0.009 0.000 1.050 128 A CB -0.242 18.748 19.000 -0.017 0.000 1.063 128 A HN -0.001 nan 8.150 nan 0.000 0.588 129 I N 0.963 121.564 120.570 0.050 0.000 2.179 129 I HA -0.216 3.954 4.170 0.000 0.000 0.242 129 I C 2.908 179.114 176.117 0.149 0.000 1.088 129 I CA 1.360 62.725 61.300 0.108 0.000 1.357 129 I CB -0.397 37.641 38.000 0.063 0.000 1.051 129 I HN 0.360 nan 8.210 nan 0.000 0.409 130 A N 1.395 124.255 122.820 0.066 0.000 1.877 130 A HA -0.103 4.218 4.320 0.000 0.000 0.216 130 A C 0.100 177.691 177.584 0.012 0.000 1.186 130 A CA 1.701 53.749 52.037 0.020 0.000 0.620 130 A CB -1.945 17.039 19.000 -0.026 0.000 0.822 130 A HN 0.265 nan 8.150 nan 0.000 0.443 131 P HA -0.162 nan 4.420 nan 0.000 0.218 131 P C 1.412 178.742 177.300 0.050 0.000 1.148 131 P CA 1.071 64.177 63.100 0.010 0.000 0.822 131 P CB -0.151 31.556 31.700 0.011 0.000 0.784 132 F N 0.182 120.112 119.950 -0.033 0.000 2.102 132 F HA -0.141 4.387 4.527 0.002 0.000 0.298 132 F C 1.876 177.668 175.800 -0.013 0.000 1.105 132 F CA 1.476 59.463 58.000 -0.021 0.000 1.239 132 F CB -0.975 38.015 39.000 -0.017 0.000 0.991 132 F HN -0.253 nan 8.300 nan 0.000 0.474 133 L N -0.198 120.923 121.223 -0.169 0.000 2.056 133 L HA -0.198 4.142 4.340 0.000 0.000 0.207 133 L C 2.502 179.258 176.870 -0.189 0.000 1.078 133 L CA 1.128 55.815 54.840 -0.255 0.000 0.749 133 L CB -0.827 41.199 42.059 -0.055 0.000 0.901 133 L HN 0.193 nan 8.230 nan 0.000 0.433 134 L N -0.798 120.361 121.223 -0.107 0.000 2.042 134 L HA -0.223 4.117 4.340 0.000 0.000 0.210 134 L C 2.639 179.485 176.870 -0.040 0.000 1.076 134 L CA 1.573 56.377 54.840 -0.061 0.000 0.749 134 L CB -0.955 41.066 42.059 -0.063 0.000 0.893 134 L HN 0.265 nan 8.230 nan 0.000 0.432 135 T N -0.402 114.093 114.554 -0.098 0.000 2.684 135 T HA -0.307 4.043 4.350 0.000 0.000 0.267 135 T C 1.840 176.496 174.700 -0.074 0.000 1.036 135 T CA 1.889 63.942 62.100 -0.078 0.000 1.148 135 T CB -0.254 68.561 68.868 -0.090 0.000 0.863 135 T HN 0.302 nan 8.240 nan 0.000 0.436 136 M N 0.984 120.430 119.600 -0.255 0.000 2.108 136 M HA -0.148 4.332 4.480 0.000 0.000 0.261 136 M C 2.256 178.477 176.300 -0.131 0.000 1.066 136 M CA 1.621 56.765 55.300 -0.260 0.000 1.107 136 M CB -0.166 32.157 32.600 -0.462 0.000 1.356 136 M HN 0.113 nan 8.290 nan 0.000 0.406 137 S N 0.047 115.693 115.700 -0.090 0.000 2.387 137 S HA -0.101 4.369 4.470 0.000 0.000 0.226 137 S C 1.482 176.096 174.600 0.023 0.000 1.026 137 S CA 1.149 59.321 58.200 -0.046 0.000 0.972 137 S CB -0.557 62.625 63.200 -0.030 0.000 0.814 137 S HN 0.605 nan 8.310 nan 0.000 0.477 138 F N 2.691 122.611 119.950 -0.050 0.000 2.091 138 F HA -0.226 4.301 4.527 0.000 0.000 0.299 138 F C 2.337 178.126 175.800 -0.018 0.000 1.103 138 F CA 1.387 59.394 58.000 0.011 0.000 1.228 138 F CB -0.606 38.394 39.000 -0.000 0.000 0.984 138 F HN 0.191 nan 8.300 nan 0.000 0.477 139 A N -0.547 122.326 122.820 0.087 0.000 1.873 139 A HA -0.214 4.106 4.320 0.000 0.000 0.215 139 A C 2.053 179.501 177.584 -0.227 0.000 1.186 139 A CA 1.574 53.565 52.037 -0.077 0.000 0.616 139 A CB -0.989 17.970 19.000 -0.068 0.000 0.823 139 A HN 0.500 nan 8.150 nan 0.000 0.442 140 Q N -0.105 119.581 119.800 -0.189 0.000 2.096 140 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 140 Q C 1.896 177.758 176.000 -0.230 0.000 0.982 140 Q CA 1.572 57.253 55.803 -0.205 0.000 0.850 140 Q CB -0.188 28.453 28.738 -0.161 0.000 0.901 140 Q HN 0.484 nan 8.270 nan 0.000 0.422 141 R N 0.227 120.573 120.500 -0.257 0.000 2.307 141 R HA 0.057 4.397 4.340 0.000 0.000 0.199 141 R C 0.370 176.487 176.300 -0.305 0.000 1.000 141 R CA 0.288 56.154 56.100 -0.391 0.000 1.023 141 R CB -0.067 29.877 30.300 -0.593 0.000 0.908 141 R HN 0.408 nan 8.270 nan 0.000 0.473 154 L N 1.283 122.582 121.223 0.127 0.000 2.290 154 L HA 0.645 4.985 4.340 0.000 0.000 0.284 154 L C 0.610 177.597 176.870 0.195 0.000 1.078 154 L CA -0.316 54.656 54.840 0.220 0.000 0.815 154 L CB 1.119 43.321 42.059 0.239 0.000 1.162 154 L HN 0.496 nan 8.230 nan 0.000 0.435 155 S N 3.194 118.993 115.700 0.165 0.000 2.607 155 S HA 0.796 5.266 4.470 0.000 0.000 0.273 155 S C -0.890 173.606 174.600 -0.172 0.000 1.148 155 S CA -0.892 57.315 58.200 0.012 0.000 0.833 155 S CB 1.867 65.053 63.200 -0.023 0.000 1.130 155 S HN 0.415 nan 8.310 nan 0.000 0.470 156 I N 1.453 121.894 120.570 -0.216 0.000 2.509 156 I HA 0.582 4.752 4.170 0.000 0.000 0.293 156 I C -1.187 174.822 176.117 -0.180 0.000 1.020 156 I CA -1.108 60.008 61.300 -0.307 0.000 1.088 156 I CB 2.195 39.985 38.000 -0.349 0.000 1.267 156 I HN 0.481 nan 8.210 nan 0.000 0.430 157 V N 5.218 125.031 119.914 -0.168 0.000 2.487 157 V HA 0.430 4.550 4.120 0.000 0.000 0.298 157 V C -0.521 175.515 176.094 -0.097 0.000 1.028 157 V CA -0.780 61.453 62.300 -0.112 0.000 0.860 157 V CB 1.797 33.562 31.823 -0.097 0.000 0.991 157 V HN 0.627 nan 8.190 nan 0.000 0.427 158 N N 4.233 122.889 118.700 -0.073 0.000 2.408 158 N HA 0.428 5.168 4.740 0.000 0.000 0.280 158 N C -0.892 174.590 175.510 -0.046 0.000 1.002 158 N CA -0.616 52.398 53.050 -0.059 0.000 0.907 158 N CB 2.242 40.697 38.487 -0.053 0.000 1.161 158 N HN 0.411 nan 8.380 nan 0.000 0.488 159 L N 2.632 123.833 121.223 -0.037 0.000 2.407 159 L HA 0.199 4.539 4.340 0.000 0.000 0.282 159 L C 0.745 177.596 176.870 -0.031 0.000 1.110 159 L CA 0.070 54.893 54.840 -0.030 0.000 0.863 159 L CB -0.647 41.400 42.059 -0.020 0.000 1.207 159 L HN 0.561 nan 8.230 nan 0.000 0.454 160 C N 2.474 121.750 119.300 -0.041 0.000 2.123 160 C HA 0.547 5.007 4.460 0.000 0.000 0.304 160 C C 0.436 175.396 174.990 -0.049 0.000 2.981 160 C CA -0.496 58.488 59.018 -0.057 0.000 1.895 160 C CB 1.556 29.255 27.740 -0.069 0.000 2.561 160 C HN 0.774 nan 8.230 nan 0.000 0.336 161 D N -1.250 119.112 120.400 -0.064 0.000 2.738 161 D HA 0.380 5.020 4.640 0.000 0.000 0.218 161 D C 0.106 176.374 176.300 -0.053 0.000 1.345 161 D CA -0.124 53.852 54.000 -0.041 0.000 0.943 161 D CB 1.479 42.284 40.800 0.008 0.000 1.514 161 D HN 0.535 nan 8.370 nan 0.000 0.585 162 A N 3.861 126.656 122.820 -0.043 0.000 2.121 162 A HA -0.072 4.248 4.320 0.000 0.000 0.218 162 A C 1.533 179.108 177.584 -0.015 0.000 1.154 162 A CA 0.847 52.865 52.037 -0.031 0.000 0.679 162 A CB -0.187 18.799 19.000 -0.023 0.000 0.795 162 A HN 0.567 nan 8.150 nan 0.000 0.458 163 M N 0.553 120.150 119.600 -0.006 0.000 2.530 163 M HA 0.054 4.534 4.480 0.000 0.000 0.231 163 M C 1.637 177.967 176.300 0.049 0.000 1.180 163 M CA 0.287 55.605 55.300 0.030 0.000 0.985 163 M CB -0.725 31.896 32.600 0.035 0.000 1.623 163 M HN 0.359 nan 8.290 nan 0.000 0.475 164 V N -1.509 118.403 119.914 -0.004 0.000 2.469 164 V HA -0.196 3.924 4.120 0.000 0.000 0.251 164 V C 1.340 177.515 176.094 0.134 0.000 1.064 164 V CA 1.806 64.093 62.300 -0.021 0.000 1.066 164 V CB -0.752 30.851 31.823 -0.366 0.000 0.667 164 V HN 0.281 nan 8.190 nan 0.000 0.461 165 D N -0.276 120.181 120.400 0.095 0.000 2.350 165 D HA 0.099 4.739 4.640 0.000 0.000 0.213 165 D C 0.957 177.327 176.300 0.115 0.000 1.031 165 D CA 0.529 54.610 54.000 0.136 0.000 0.861 165 D CB 0.257 41.115 40.800 0.097 0.000 0.926 165 D HN 0.611 nan 8.370 nan 0.000 0.520 166 Q N 0.956 120.821 119.800 0.109 0.000 3.075 166 Q HA 0.224 4.564 4.340 0.000 0.000 0.318 166 Q C -2.448 173.630 176.000 0.129 0.000 0.907 166 Q CA -1.341 54.528 55.803 0.110 0.000 0.882 166 Q CB 2.131 30.929 28.738 0.101 0.000 1.386 166 Q HN 0.062 nan 8.270 nan 0.000 0.408 167 P HA 0.100 nan 4.420 nan 0.000 0.274 167 P C -0.213 177.178 177.300 0.152 0.000 1.237 167 P CA -0.413 62.782 63.100 0.159 0.000 0.793 167 P CB 0.882 32.694 31.700 0.187 0.000 0.977 168 C N 1.993 121.356 119.300 0.105 0.000 2.679 168 C HA 0.142 4.602 4.460 0.000 0.000 0.417 168 C C 1.171 176.294 174.990 0.222 0.000 1.302 168 C CA -0.231 58.829 59.018 0.070 0.000 1.973 168 C CB -1.124 26.395 27.740 -0.368 0.000 2.715 168 C HN 0.576 nan 8.230 nan 0.000 0.628 169 M N 3.651 123.399 119.600 0.245 0.000 2.239 169 M HA 0.413 4.893 4.480 0.000 0.000 0.348 169 M C 0.917 177.411 176.300 0.324 0.000 1.239 169 M CA 0.945 56.386 55.300 0.235 0.000 1.114 169 M CB -0.409 32.296 32.600 0.174 0.000 1.641 169 M HN 1.194 nan 8.290 nan 0.000 0.453 170 A N 4.074 127.020 122.820 0.211 0.000 2.899 170 A HA -0.216 4.104 4.320 0.000 0.000 0.257 170 A C 0.156 177.758 177.584 0.031 0.000 1.335 170 A CA 1.251 53.350 52.037 0.103 0.000 0.924 170 A CB -2.712 16.313 19.000 0.041 0.000 1.105 170 A HN 0.764 nan 8.150 nan 0.000 0.765 171 F N 0.918 120.887 119.950 0.031 0.000 2.963 171 F HA 0.258 4.785 4.527 -0.001 0.000 0.321 171 F C 1.823 177.673 175.800 0.084 0.000 1.234 171 F CA 0.528 58.549 58.000 0.035 0.000 1.296 171 F CB 0.275 39.318 39.000 0.072 0.000 0.981 171 F HN 0.416 nan 8.300 nan 0.000 0.507 172 S N -0.848 114.935 115.700 0.138 0.000 2.383 172 S HA -0.154 4.316 4.470 0.000 0.000 0.227 172 S C 1.963 176.606 174.600 0.071 0.000 1.026 172 S CA 0.934 59.196 58.200 0.103 0.000 0.981 172 S CB -0.385 62.843 63.200 0.046 0.000 0.818 172 S HN 0.490 nan 8.310 nan 0.000 0.472 173 L N -0.295 120.947 121.223 0.031 0.000 2.005 173 L HA -0.032 4.308 4.340 0.000 0.000 0.207 173 L C 2.650 179.534 176.870 0.024 0.000 1.072 173 L CA 1.929 56.768 54.840 -0.001 0.000 0.744 173 L CB -0.739 41.288 42.059 -0.052 0.000 0.895 173 L HN 0.357 nan 8.230 nan 0.000 0.433 174 Y N 1.153 121.439 120.300 -0.023 0.000 2.053 174 Y HA -0.379 4.171 4.550 0.000 0.000 0.277 174 Y C 2.550 178.524 175.900 0.123 0.000 1.159 174 Y CA 2.277 60.416 58.100 0.065 0.000 1.125 174 Y CB -0.665 37.916 38.460 0.202 0.000 0.969 174 Y HN 0.228 nan 8.280 nan 0.000 0.492 175 N N -0.048 118.688 118.700 0.060 0.000 2.104 175 N HA -0.235 4.505 4.740 0.000 0.000 0.190 175 N C 1.819 177.350 175.510 0.036 0.000 1.024 175 N CA 2.005 55.072 53.050 0.028 0.000 0.853 175 N CB -0.228 38.396 38.487 0.228 0.000 1.008 175 N HN 0.513 nan 8.380 nan 0.000 0.424 176 M N 0.089 119.698 119.600 0.014 0.000 2.159 176 M HA -0.067 4.413 4.480 0.000 0.000 0.263 176 M C 2.355 178.643 176.300 -0.020 0.000 1.063 176 M CA 1.550 56.848 55.300 -0.004 0.000 1.110 176 M CB -0.476 32.109 32.600 -0.025 0.000 1.374 176 M HN 0.198 nan 8.290 nan 0.000 0.411 177 G N 0.767 109.515 108.800 -0.088 0.000 2.421 177 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 177 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 177 G C 1.723 176.541 174.900 -0.138 0.000 1.171 177 G CA 0.753 45.785 45.100 -0.113 0.000 0.775 177 G HN 0.247 nan 8.290 nan 0.000 0.543 178 K N 0.099 120.353 120.400 -0.243 0.000 2.155 178 K HA 0.013 4.333 4.320 0.000 0.000 0.203 178 K C 2.064 178.573 176.600 -0.152 0.000 1.052 178 K CA 0.582 56.729 56.287 -0.234 0.000 0.948 178 K CB -0.513 31.769 32.500 -0.363 0.000 0.728 178 K HN 0.431 nan 8.250 nan 0.000 0.448 179 H N 0.560 119.562 119.070 -0.114 0.000 2.353 179 H HA -0.018 4.539 4.556 0.001 0.000 0.300 179 H C 1.956 177.248 175.328 -0.059 0.000 1.090 179 H CA 1.454 57.461 56.048 -0.068 0.000 1.327 179 H CB 0.155 29.885 29.762 -0.053 0.000 1.383 179 H HN 0.179 nan 8.280 nan 0.000 0.508 180 A N 1.150 124.006 122.820 0.059 0.000 1.908 180 A HA -0.167 4.153 4.320 0.000 0.000 0.218 180 A C 2.472 180.049 177.584 -0.011 0.000 1.181 180 A CA 1.436 53.476 52.037 0.005 0.000 0.627 180 A CB -0.745 18.242 19.000 -0.022 0.000 0.818 180 A HN 0.298 nan 8.150 nan 0.000 0.445 181 L N -0.276 120.931 121.223 -0.028 0.000 2.093 181 L HA -0.065 4.275 4.340 0.000 0.000 0.208 181 L C 2.363 179.213 176.870 -0.033 0.000 1.085 181 L CA 1.599 56.420 54.840 -0.031 0.000 0.755 181 L CB -0.443 41.586 42.059 -0.050 0.000 0.904 181 L HN 0.146 nan 8.230 nan 0.000 0.435 182 V N 0.014 119.897 119.914 -0.051 0.000 2.295 182 V HA -0.233 3.887 4.120 0.000 0.000 0.246 182 V C 2.589 178.674 176.094 -0.015 0.000 1.049 182 V CA 1.884 64.155 62.300 -0.048 0.000 1.024 182 V CB -1.539 30.233 31.823 -0.085 0.000 0.648 182 V HN 0.621 nan 8.190 nan 0.000 0.447 183 G N -0.363 108.437 108.800 0.001 0.000 2.422 183 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 183 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 183 G C 1.574 176.481 174.900 0.011 0.000 1.146 183 G CA 1.109 46.214 45.100 0.008 0.000 0.769 183 G HN 0.462 nan 8.290 nan 0.000 0.547 184 L N 0.949 122.181 121.223 0.015 0.000 2.056 184 L HA 0.052 4.392 4.340 0.000 0.000 0.207 184 L C 2.820 179.710 176.870 0.033 0.000 1.078 184 L CA 2.494 57.361 54.840 0.045 0.000 0.749 184 L CB -1.019 41.082 42.059 0.070 0.000 0.901 184 L HN 0.151 nan 8.230 nan 0.000 0.433 185 T N -0.492 114.067 114.554 0.008 0.000 2.699 185 T HA -0.262 4.088 4.350 0.000 0.000 0.268 185 T C 1.839 176.540 174.700 0.001 0.000 1.036 185 T CA 2.092 64.188 62.100 -0.006 0.000 1.147 185 T CB -0.239 68.617 68.868 -0.021 0.000 0.862 185 T HN 0.498 nan 8.240 nan 0.000 0.446 186 Q N 0.282 120.084 119.800 0.004 0.000 2.049 186 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 186 Q C 2.822 178.831 176.000 0.015 0.000 0.971 186 Q CA 1.249 57.055 55.803 0.005 0.000 0.833 186 Q CB -0.105 28.636 28.738 0.004 0.000 0.896 186 Q HN 0.374 nan 8.270 nan 0.000 0.434 187 S N 0.586 116.302 115.700 0.027 0.000 2.368 187 S HA -0.138 4.332 4.470 0.000 0.000 0.225 187 S C 1.986 176.620 174.600 0.055 0.000 1.030 187 S CA 1.083 59.307 58.200 0.041 0.000 0.999 187 S CB -0.205 63.027 63.200 0.052 0.000 0.844 187 S HN 0.482 nan 8.310 nan 0.000 0.459 188 A N 1.323 124.179 122.820 0.060 0.000 1.929 188 A HA 0.276 4.596 4.320 0.000 0.000 0.216 188 A C 2.313 179.926 177.584 0.049 0.000 1.176 188 A CA 1.421 53.498 52.037 0.066 0.000 0.628 188 A CB -0.955 18.079 19.000 0.058 0.000 0.816 188 A HN 0.482 nan 8.150 nan 0.000 0.444 189 A N -0.142 122.692 122.820 0.024 0.000 1.883 189 A HA -0.108 4.212 4.320 0.000 0.000 0.217 189 A C 2.143 179.733 177.584 0.010 0.000 1.186 189 A CA 1.814 53.856 52.037 0.008 0.000 0.624 189 A CB -0.706 18.286 19.000 -0.013 0.000 0.822 189 A HN 0.647 nan 8.150 nan 0.000 0.444 190 L N -0.163 121.067 121.223 0.012 0.000 1.989 190 L HA -0.180 4.160 4.340 0.000 0.000 0.211 190 L C 2.403 179.284 176.870 0.018 0.000 1.071 190 L CA 2.791 57.635 54.840 0.006 0.000 0.749 190 L CB -0.505 41.560 42.059 0.010 0.000 0.890 190 L HN 0.621 nan 8.230 nan 0.000 0.431 191 E N -0.920 119.310 120.200 0.050 0.000 2.107 191 E HA -0.144 4.206 4.350 0.000 0.000 0.191 191 E C 1.979 178.662 176.600 0.139 0.000 0.982 191 E CA 0.882 57.331 56.400 0.083 0.000 0.809 191 E CB -0.072 29.692 29.700 0.106 0.000 0.756 191 E HN 0.585 nan 8.360 nan 0.000 0.459 192 L N 0.118 121.434 121.223 0.156 0.000 2.592 192 L HA 0.228 4.568 4.340 0.000 0.000 0.227 192 L C 2.285 179.253 176.870 0.164 0.000 1.127 192 L CA 0.223 55.225 54.840 0.270 0.000 0.884 192 L CB 0.016 42.210 42.059 0.226 0.000 1.065 192 L HN 0.148 nan 8.230 nan 0.000 0.457 193 A N 1.369 124.216 122.820 0.045 0.000 1.908 193 A HA -0.104 4.216 4.320 0.000 0.000 0.218 193 A C -0.036 177.506 177.584 -0.070 0.000 1.181 193 A CA 1.421 53.450 52.037 -0.013 0.000 0.627 193 A CB -1.586 17.386 19.000 -0.048 0.000 0.818 193 A HN 0.276 nan 8.150 nan 0.000 0.445 194 P HA -0.141 nan 4.420 nan 0.000 0.221 194 P C 0.310 177.383 177.300 -0.378 0.000 1.145 194 P CA 1.043 63.944 63.100 -0.332 0.000 0.795 194 P CB -0.204 31.176 31.700 -0.534 0.000 0.775 195 Y N -2.026 118.284 120.300 0.016 0.000 2.468 195 Y HA 0.352 4.902 4.550 -0.000 0.000 0.268 195 Y C 1.852 177.768 175.900 0.028 0.000 1.177 195 Y CA 0.148 58.260 58.100 0.020 0.000 1.265 195 Y CB -0.357 38.118 38.460 0.027 0.000 1.103 195 Y HN -0.035 nan 8.280 nan 0.000 0.522 196 G N 1.229 110.093 108.800 0.107 0.000 2.155 196 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 196 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 196 G C 0.016 174.981 174.900 0.109 0.000 0.983 196 G CA 0.124 45.273 45.100 0.082 0.000 0.676 196 G HN 0.379 nan 8.290 nan 0.000 0.528 197 I N 1.225 121.887 120.570 0.153 0.000 2.312 197 I HA 0.338 4.508 4.170 0.000 0.000 0.291 197 I C 1.030 177.204 176.117 0.094 0.000 1.031 197 I CA -0.645 60.758 61.300 0.170 0.000 1.293 197 I CB 0.734 38.890 38.000 0.260 0.000 1.403 197 I HN 0.035 nan 8.210 nan 0.000 0.484 198 R N 4.963 125.495 120.500 0.053 0.000 2.459 198 R HA 0.640 4.980 4.340 0.000 0.000 0.281 198 R C -0.999 175.289 176.300 -0.020 0.000 1.050 198 R CA -0.648 55.451 56.100 -0.002 0.000 1.055 198 R CB 1.598 31.882 30.300 -0.028 0.000 1.045 198 R HN 0.348 nan 8.270 nan 0.000 0.495 199 V N 3.463 123.357 119.914 -0.033 0.000 2.447 199 V HA 0.358 4.478 4.120 0.000 0.000 0.292 199 V C -0.589 175.476 176.094 -0.047 0.000 1.021 199 V CA -0.891 61.381 62.300 -0.047 0.000 0.850 199 V CB 1.411 33.217 31.823 -0.029 0.000 1.005 199 V HN 0.804 nan 8.190 nan 0.000 0.426 200 N N 2.212 120.877 118.700 -0.058 0.000 2.697 200 N HA 0.779 5.519 4.740 0.000 0.000 0.272 200 N C -0.330 175.154 175.510 -0.043 0.000 1.381 200 N CA -0.400 52.623 53.050 -0.044 0.000 0.797 200 N CB 2.852 41.312 38.487 -0.044 0.000 1.523 200 N HN 0.785 nan 8.380 nan 0.000 0.518 201 G N -0.625 108.158 108.800 -0.028 0.000 2.574 201 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 201 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 201 G C -1.485 173.407 174.900 -0.013 0.000 1.298 201 G CA -0.340 44.743 45.100 -0.029 0.000 0.952 201 G HN 0.249 nan 8.290 nan 0.000 0.477 202 V N 0.499 120.402 119.914 -0.018 0.000 2.483 202 V HA 0.680 4.800 4.120 0.000 0.000 0.297 202 V C 0.079 176.160 176.094 -0.022 0.000 1.027 202 V CA -0.708 61.587 62.300 -0.009 0.000 0.855 202 V CB 1.545 33.364 31.823 -0.006 0.000 0.995 202 V HN 1.164 nan 8.190 nan 0.000 0.424 203 A N 7.523 130.330 122.820 -0.022 0.000 2.394 203 A HA 0.819 5.139 4.320 0.000 0.000 0.333 203 A C -2.682 174.881 177.584 -0.036 0.000 1.397 203 A CA -1.620 50.397 52.037 -0.034 0.000 0.884 203 A CB 0.433 19.411 19.000 -0.037 0.000 1.147 203 A HN 0.590 nan 8.150 nan 0.000 0.505 204 P HA 0.265 nan 4.420 nan 0.000 0.271 204 P C 0.974 178.232 177.300 -0.071 0.000 1.233 204 P CA 0.317 63.382 63.100 -0.059 0.000 0.789 204 P CB 1.138 32.791 31.700 -0.078 0.000 0.951 205 G N 0.021 108.776 108.800 -0.075 0.000 2.534 205 G HA2 0.284 4.244 3.960 0.000 0.000 0.224 205 G HA3 0.284 4.244 3.960 0.000 0.000 0.224 205 G C -0.341 174.465 174.900 -0.157 0.000 1.822 205 G CA 0.016 45.066 45.100 -0.084 0.000 0.805 205 G HN 0.520 nan 8.290 nan 0.000 0.649 206 V N -0.261 119.576 119.914 -0.128 0.000 2.328 206 V HA 0.717 4.837 4.120 0.000 0.000 0.278 206 V C 0.132 176.156 176.094 -0.117 0.000 1.021 206 V CA -0.312 61.881 62.300 -0.178 0.000 0.838 206 V CB 0.602 32.334 31.823 -0.152 0.000 0.999 206 V HN 0.413 nan 8.190 nan 0.000 0.447 207 S N 4.921 120.537 115.700 -0.140 0.000 3.006 207 S HA 0.624 5.094 4.470 0.000 0.000 0.225 207 S C 0.294 174.832 174.600 -0.104 0.000 1.097 207 S CA -0.799 57.342 58.200 -0.099 0.000 1.260 207 S CB 0.424 63.568 63.200 -0.092 0.000 1.085 207 S HN 0.780 nan 8.310 nan 0.000 0.568 208 L N 2.361 123.530 121.223 -0.089 0.000 2.559 208 L HA 0.177 4.517 4.340 0.000 0.000 0.274 208 L C -0.402 176.404 176.870 -0.107 0.000 1.205 208 L CA -0.038 54.756 54.840 -0.077 0.000 0.907 208 L CB -0.293 41.732 42.059 -0.057 0.000 1.153 208 L HN 0.450 nan 8.230 nan 0.000 0.490 209 L N 4.924 126.095 121.223 -0.086 0.000 2.421 209 L HA 0.418 4.758 4.340 0.000 0.000 0.263 209 L C -1.937 174.900 176.870 -0.054 0.000 1.122 209 L CA -1.963 52.819 54.840 -0.097 0.000 0.804 209 L CB 0.525 42.546 42.059 -0.063 0.000 1.150 209 L HN 0.402 nan 8.230 nan 0.000 0.457 210 P HA 0.012 nan 4.420 nan 0.000 0.271 210 P C 0.788 178.099 177.300 0.019 0.000 1.220 210 P CA -0.467 62.637 63.100 0.007 0.000 0.768 210 P CB 0.825 32.558 31.700 0.054 0.000 0.848 211 V N 1.290 121.214 119.914 0.017 0.000 2.568 211 V HA -0.272 3.848 4.120 0.000 0.000 0.253 211 V C 2.045 178.155 176.094 0.028 0.000 1.072 211 V CA 1.901 64.212 62.300 0.019 0.000 1.084 211 V CB -2.064 29.767 31.823 0.013 0.000 0.676 211 V HN 0.523 nan 8.190 nan 0.000 0.469 212 A N 0.632 123.474 122.820 0.037 0.000 1.903 212 A HA -0.196 4.124 4.320 0.000 0.000 0.219 212 A C 1.650 179.266 177.584 0.053 0.000 1.191 212 A CA 2.297 54.361 52.037 0.046 0.000 0.638 212 A CB -0.494 18.543 19.000 0.062 0.000 0.823 212 A HN 0.708 nan 8.150 nan 0.000 0.451 213 M N 0.485 120.122 119.600 0.061 0.000 2.245 213 M HA 0.362 4.842 4.480 0.000 0.000 0.344 213 M C 0.620 176.959 176.300 0.064 0.000 1.170 213 M CA 0.238 55.582 55.300 0.075 0.000 1.135 213 M CB 0.459 33.108 32.600 0.081 0.000 1.574 213 M HN 0.312 nan 8.290 nan 0.000 0.452 214 G N 2.914 111.757 108.800 0.071 0.000 2.442 214 G HA2 0.079 4.039 3.960 0.000 0.000 0.249 214 G HA3 0.079 4.039 3.960 0.000 0.000 0.249 214 G C 0.484 175.421 174.900 0.062 0.000 1.263 214 G CA -0.509 44.626 45.100 0.059 0.000 0.846 214 G HN 0.899 nan 8.290 nan 0.000 0.555 215 E N 0.596 120.825 120.200 0.047 0.000 2.085 215 E HA -0.169 4.181 4.350 0.000 0.000 0.194 215 E C 2.120 178.749 176.600 0.049 0.000 0.994 215 E CA 1.127 57.553 56.400 0.044 0.000 0.801 215 E CB -0.130 29.589 29.700 0.031 0.000 0.743 215 E HN 0.860 nan 8.360 nan 0.000 0.453 216 E N 0.753 120.978 120.200 0.042 0.000 2.038 216 E HA -0.227 4.123 4.350 0.000 0.000 0.195 216 E C 1.939 178.568 176.600 0.049 0.000 1.000 216 E CA 1.074 57.496 56.400 0.036 0.000 0.803 216 E CB 0.011 29.727 29.700 0.026 0.000 0.750 216 E HN 0.135 nan 8.360 nan 0.000 0.448 217 E N 0.351 120.595 120.200 0.073 0.000 2.268 217 E HA -0.153 4.197 4.350 0.000 0.000 0.195 217 E C 1.873 178.596 176.600 0.206 0.000 0.995 217 E CA 0.718 57.188 56.400 0.117 0.000 0.836 217 E CB 0.141 29.926 29.700 0.142 0.000 0.763 217 E HN 0.253 nan 8.360 nan 0.000 0.491 218 K N 0.252 120.746 120.400 0.156 0.000 2.044 218 K HA -0.088 4.232 4.320 0.000 0.000 0.204 218 K C 1.686 178.378 176.600 0.154 0.000 1.049 218 K CA 1.209 57.596 56.287 0.165 0.000 0.945 218 K CB 0.078 32.633 32.500 0.092 0.000 0.724 218 K HN -0.021 nan 8.250 nan 0.000 0.440 219 D N 0.886 121.340 120.400 0.091 0.000 2.264 219 D HA -0.095 4.545 4.640 0.000 0.000 0.208 219 D C 1.493 177.819 176.300 0.044 0.000 0.966 219 D CA 0.977 55.013 54.000 0.061 0.000 0.864 219 D CB 0.105 40.926 40.800 0.034 0.000 0.933 219 D HN 0.146 nan 8.370 nan 0.000 0.499 220 K N -0.605 119.812 120.400 0.029 0.000 2.097 220 K HA -0.123 4.197 4.320 0.000 0.000 0.205 220 K C 1.997 178.529 176.600 -0.112 0.000 1.050 220 K CA 0.843 57.087 56.287 -0.072 0.000 0.938 220 K CB -0.046 32.372 32.500 -0.137 0.000 0.718 220 K HN 0.221 nan 8.250 nan 0.000 0.442 221 W N 0.959 122.252 121.300 -0.011 0.000 2.453 221 W HA 0.005 4.664 4.660 -0.001 0.000 0.289 221 W C 2.273 178.778 176.519 -0.023 0.000 1.215 221 W CA 0.419 57.753 57.345 -0.019 0.000 1.297 221 W CB 0.072 29.519 29.460 -0.022 0.000 1.113 221 W HN -0.035 nan 8.180 nan 0.000 0.551 222 R N 0.246 120.873 120.500 0.212 0.000 2.083 222 R HA -0.139 4.201 4.340 0.000 0.000 0.237 222 R C 2.084 178.423 176.300 0.064 0.000 1.137 222 R CA 1.566 57.733 56.100 0.112 0.000 0.951 222 R CB -0.562 29.783 30.300 0.076 0.000 0.851 222 R HN 0.106 nan 8.270 nan 0.000 0.434 223 R N 0.705 121.226 120.500 0.035 0.000 2.249 223 R HA -0.120 4.220 4.340 0.000 0.000 0.230 223 R C 1.763 178.055 176.300 -0.013 0.000 1.121 223 R CA 1.173 57.274 56.100 0.001 0.000 0.997 223 R CB -0.006 30.282 30.300 -0.019 0.000 0.867 223 R HN 0.231 nan 8.270 nan 0.000 0.465 224 K N -0.028 120.369 120.400 -0.004 0.000 2.305 224 K HA 0.052 4.372 4.320 0.000 0.000 0.199 224 K C 0.247 176.853 176.600 0.011 0.000 1.047 224 K CA 0.293 56.568 56.287 -0.021 0.000 0.976 224 K CB 0.496 32.977 32.500 -0.032 0.000 0.765 224 K HN -0.079 nan 8.250 nan 0.000 0.474 225 V N 3.633 123.570 119.914 0.038 0.000 2.415 225 V HA 0.018 4.138 4.120 0.000 0.000 0.267 225 V C -1.689 174.410 176.094 0.009 0.000 1.042 225 V CA -1.035 61.285 62.300 0.032 0.000 1.000 225 V CB 0.822 32.670 31.823 0.043 0.000 1.015 225 V HN 0.050 nan 8.190 nan 0.000 0.478 226 P HA -0.133 nan 4.420 nan 0.000 0.215 226 P C 0.798 178.096 177.300 -0.004 0.000 1.157 226 P CA 0.675 63.770 63.100 -0.008 0.000 0.868 226 P CB 0.165 31.858 31.700 -0.011 0.000 0.788 227 L N -0.286 120.936 121.223 -0.002 0.000 2.382 227 L HA 0.384 4.724 4.340 0.000 0.000 0.259 227 L C 1.059 177.928 176.870 -0.001 0.000 1.291 227 L CA 0.668 55.506 54.840 -0.003 0.000 1.176 227 L CB -1.368 40.688 42.059 -0.005 0.000 1.373 227 L HN 0.304 nan 8.230 nan 0.000 0.426 228 G N 1.830 110.629 108.800 -0.001 0.000 2.179 228 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 228 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 228 G C 0.447 175.349 174.900 0.003 0.000 0.990 228 G CA -0.219 44.881 45.100 -0.000 0.000 0.646 228 G HN 0.449 nan 8.290 nan 0.000 0.517 229 R N -0.987 119.516 120.500 0.006 0.000 3.405 229 R HA -0.210 4.130 4.340 0.000 0.000 0.258 229 R C 0.767 177.077 176.300 0.018 0.000 1.030 229 R CA 2.026 58.132 56.100 0.011 0.000 0.691 229 R CB -2.650 27.654 30.300 0.005 0.000 1.093 229 R HN 1.329 nan 8.270 nan 0.000 0.448 230 R N -0.995 119.516 120.500 0.018 0.000 2.764 230 R HA 0.486 4.826 4.340 0.000 0.000 0.270 230 R C -0.258 176.052 176.300 0.017 0.000 1.014 230 R CA -1.168 54.943 56.100 0.019 0.000 0.904 230 R CB 1.620 31.926 30.300 0.010 0.000 1.236 230 R HN 0.067 nan 8.270 nan 0.000 0.466 231 E N 1.609 121.816 120.200 0.011 0.000 2.345 231 E HA 0.362 4.712 4.350 0.000 0.000 0.259 231 E C -0.589 176.002 176.600 -0.014 0.000 1.117 231 E CA -0.544 55.853 56.400 -0.005 0.000 0.913 231 E CB 1.151 30.840 29.700 -0.019 0.000 1.057 231 E HN 0.651 nan 8.360 nan 0.000 0.432 232 A N 1.959 124.764 122.820 -0.025 0.000 2.440 232 A HA 0.242 4.562 4.320 0.000 0.000 0.251 232 A C 0.570 178.138 177.584 -0.027 0.000 1.089 232 A CA 0.064 52.086 52.037 -0.025 0.000 0.779 232 A CB -0.126 18.855 19.000 -0.032 0.000 1.022 232 A HN 0.711 nan 8.150 nan 0.000 0.492 233 S N 1.986 117.674 115.700 -0.020 0.000 2.584 233 S HA 0.379 4.849 4.470 0.000 0.000 0.270 233 S C 1.303 175.890 174.600 -0.021 0.000 1.346 233 S CA -0.100 58.089 58.200 -0.018 0.000 1.018 233 S CB 0.985 64.178 63.200 -0.012 0.000 0.899 233 S HN 1.613 nan 8.310 nan 0.000 0.542 234 A N 0.951 123.759 122.820 -0.020 0.000 1.972 234 A HA -0.070 4.250 4.320 0.000 0.000 0.219 234 A C 2.162 179.739 177.584 -0.012 0.000 1.169 234 A CA 1.441 53.467 52.037 -0.020 0.000 0.635 234 A CB -0.942 18.047 19.000 -0.017 0.000 0.810 234 A HN 0.958 nan 8.150 nan 0.000 0.446 235 E N -0.345 119.851 120.200 -0.008 0.000 2.077 235 E HA -0.242 4.108 4.350 0.000 0.000 0.193 235 E C 2.251 178.850 176.600 -0.002 0.000 0.989 235 E CA 1.456 57.855 56.400 -0.002 0.000 0.800 235 E CB -0.173 29.527 29.700 0.001 0.000 0.746 235 E HN 0.766 nan 8.360 nan 0.000 0.452 236 Q N 0.004 119.800 119.800 -0.007 0.000 2.124 236 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 236 Q C 2.198 178.194 176.000 -0.008 0.000 0.977 236 Q CA 0.962 56.760 55.803 -0.009 0.000 0.850 236 Q CB -0.006 28.724 28.738 -0.013 0.000 0.901 236 Q HN 0.290 nan 8.270 nan 0.000 0.429 237 I N 0.617 121.180 120.570 -0.012 0.000 2.252 237 I HA -0.184 3.986 4.170 0.000 0.000 0.245 237 I C 2.348 178.463 176.117 -0.003 0.000 1.102 237 I CA 1.217 62.509 61.300 -0.012 0.000 1.385 237 I CB -1.594 36.392 38.000 -0.023 0.000 1.064 237 I HN 0.104 nan 8.210 nan 0.000 0.414 238 A N 0.563 123.382 122.820 -0.002 0.000 1.972 238 A HA -0.214 4.106 4.320 0.000 0.000 0.219 238 A C 1.998 179.592 177.584 0.017 0.000 1.169 238 A CA 1.772 53.810 52.037 0.001 0.000 0.635 238 A CB -0.579 18.421 19.000 0.001 0.000 0.810 238 A HN 0.348 nan 8.150 nan 0.000 0.446 239 D N 0.143 120.556 120.400 0.022 0.000 2.123 239 D HA -0.102 4.538 4.640 0.000 0.000 0.196 239 D C 2.249 178.593 176.300 0.074 0.000 0.992 239 D CA 1.584 55.607 54.000 0.039 0.000 0.833 239 D CB -0.360 40.451 40.800 0.018 0.000 0.954 239 D HN 0.432 nan 8.370 nan 0.000 0.455 240 A N 0.538 123.395 122.820 0.062 0.000 1.930 240 A HA -0.116 4.204 4.320 0.000 0.000 0.217 240 A C 2.564 180.225 177.584 0.127 0.000 1.175 240 A CA 1.101 53.204 52.037 0.109 0.000 0.627 240 A CB -0.671 18.367 19.000 0.064 0.000 0.815 240 A HN 0.139 nan 8.150 nan 0.000 0.443 241 V N 0.689 120.636 119.914 0.054 0.000 2.261 241 V HA -0.265 3.855 4.120 0.000 0.000 0.246 241 V C 2.455 178.554 176.094 0.009 0.000 1.047 241 V CA 1.836 64.143 62.300 0.011 0.000 1.015 241 V CB -0.703 31.105 31.823 -0.027 0.000 0.642 241 V HN 0.509 nan 8.190 nan 0.000 0.446 242 I N -0.225 120.366 120.570 0.034 0.000 2.151 242 I HA -0.276 3.894 4.170 0.000 0.000 0.243 242 I C 2.385 178.562 176.117 0.100 0.000 1.080 242 I CA 2.003 63.333 61.300 0.051 0.000 1.339 242 I CB -1.294 36.748 38.000 0.070 0.000 1.039 242 I HN 0.407 nan 8.210 nan 0.000 0.409 243 F N 1.718 121.671 119.950 0.005 0.000 2.095 243 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 243 F C 2.399 178.209 175.800 0.016 0.000 1.104 243 F CA 1.634 59.642 58.000 0.013 0.000 1.232 243 F CB -0.617 38.388 39.000 0.008 0.000 0.987 243 F HN -0.068 nan 8.300 nan 0.000 0.475 244 L N 0.230 121.331 121.223 -0.204 0.000 2.079 244 L HA -0.185 4.155 4.340 0.000 0.000 0.210 244 L C 2.506 179.236 176.870 -0.232 0.000 1.081 244 L CA 1.465 56.118 54.840 -0.312 0.000 0.752 244 L CB -0.862 41.131 42.059 -0.109 0.000 0.896 244 L HN 0.307 nan 8.230 nan 0.000 0.433 245 V N -3.321 116.517 119.914 -0.127 0.000 3.380 245 V HA 0.016 4.136 4.120 0.000 0.000 0.268 245 V C 1.450 177.539 176.094 -0.009 0.000 1.168 245 V CA 0.423 62.687 62.300 -0.060 0.000 1.156 245 V CB -0.826 30.958 31.823 -0.065 0.000 0.785 245 V HN 0.422 nan 8.190 nan 0.000 0.487 246 S N 0.664 116.326 115.700 -0.064 0.000 2.634 246 S HA 0.530 5.000 4.470 0.000 0.000 0.261 246 S C 1.441 176.010 174.600 -0.052 0.000 1.271 246 S CA 0.160 58.349 58.200 -0.019 0.000 0.985 246 S CB 0.928 64.134 63.200 0.009 0.000 0.968 246 S HN 0.602 nan 8.310 nan 0.000 0.568 247 G N 0.080 108.875 108.800 -0.009 0.000 2.534 247 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 247 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 247 G C 1.196 176.093 174.900 -0.006 0.000 1.128 247 G CA 0.426 45.523 45.100 -0.005 0.000 0.784 247 G HN 0.674 nan 8.290 nan 0.000 0.542 248 S N 0.163 115.859 115.700 -0.005 0.000 2.522 248 S HA 0.231 4.701 4.470 0.000 0.000 0.227 248 S C 1.895 176.465 174.600 -0.050 0.000 0.986 248 S CA 0.628 58.861 58.200 0.057 0.000 0.929 248 S CB 0.166 63.501 63.200 0.224 0.000 0.769 248 S HN 0.513 nan 8.310 nan 0.000 0.529 249 A N 0.381 123.037 122.820 -0.274 0.000 2.594 249 A HA 0.326 4.646 4.320 0.000 0.000 0.287 249 A C 1.195 178.701 177.584 -0.131 0.000 1.227 249 A CA -0.376 51.445 52.037 -0.359 0.000 0.952 249 A CB -0.003 18.508 19.000 -0.815 0.000 1.161 249 A HN 0.323 nan 8.150 nan 0.000 0.524 250 Q N -1.524 118.257 119.800 -0.032 0.000 2.488 250 Q HA -0.079 4.261 4.340 0.000 0.000 0.211 250 Q C 0.692 176.749 176.000 0.096 0.000 0.967 250 Q CA 0.957 56.772 55.803 0.021 0.000 0.926 250 Q CB -0.076 28.683 28.738 0.035 0.000 0.992 250 Q HN 0.842 nan 8.270 nan 0.000 0.506 251 Y N -0.253 120.031 120.300 -0.027 0.000 2.467 251 Y HA 0.243 4.793 4.550 0.000 0.000 0.250 251 Y C 0.194 176.087 175.900 -0.011 0.000 1.155 251 Y CA -0.358 57.736 58.100 -0.010 0.000 1.249 251 Y CB 0.833 39.295 38.460 0.004 0.000 1.146 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.296 121.877 120.570 0.017 0.000 2.337 252 I HA 0.229 4.399 4.170 0.000 0.000 0.291 252 I C 0.217 176.289 176.117 -0.074 0.000 1.046 252 I CA 0.169 61.454 61.300 -0.025 0.000 1.324 252 I CB 0.883 38.871 38.000 -0.019 0.000 1.409 252 I HN -0.019 nan 8.210 nan 0.000 0.494 253 T N 3.311 117.815 114.554 -0.083 0.000 2.853 253 T HA 0.517 4.867 4.350 0.000 0.000 0.311 253 T C 0.503 175.171 174.700 -0.053 0.000 1.307 253 T CA 0.308 62.365 62.100 -0.072 0.000 1.019 253 T CB 1.564 70.380 68.868 -0.086 0.000 1.264 253 T HN 0.935 nan 8.240 nan 0.000 0.497 254 G N 1.995 110.773 108.800 -0.037 0.000 2.180 254 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 254 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 254 G C 0.151 175.043 174.900 -0.014 0.000 0.989 254 G CA 0.677 45.763 45.100 -0.024 0.000 0.692 254 G HN 0.995 nan 8.290 nan 0.000 0.526 255 S N -0.522 115.172 115.700 -0.010 0.000 2.578 255 S HA 0.752 5.222 4.470 0.000 0.000 0.283 255 S C 0.114 174.718 174.600 0.005 0.000 1.195 255 S CA -0.461 57.743 58.200 0.007 0.000 1.050 255 S CB 1.843 65.060 63.200 0.029 0.000 1.012 255 S HN 0.360 nan 8.310 nan 0.000 0.511 256 I N 2.690 123.264 120.570 0.008 0.000 2.439 256 I HA 0.375 4.545 4.170 0.000 0.000 0.285 256 I C -0.898 175.227 176.117 0.014 0.000 1.021 256 I CA -0.386 60.914 61.300 0.001 0.000 1.091 256 I CB 1.232 39.222 38.000 -0.018 0.000 1.242 256 I HN 0.463 nan 8.210 nan 0.000 0.439 257 I N 6.602 127.188 120.570 0.026 0.000 2.312 257 I HA 0.223 4.393 4.170 0.000 0.000 0.291 257 I C 0.393 176.516 176.117 0.011 0.000 1.031 257 I CA -0.573 60.747 61.300 0.034 0.000 1.293 257 I CB 0.552 38.595 38.000 0.071 0.000 1.403 257 I HN 0.428 nan 8.210 nan 0.000 0.484 258 K N 5.122 125.524 120.400 0.003 0.000 2.412 258 K HA 0.280 4.600 4.320 0.000 0.000 0.281 258 K C -0.598 175.997 176.600 -0.008 0.000 1.027 258 K CA -0.071 56.212 56.287 -0.006 0.000 0.989 258 K CB 1.040 33.537 32.500 -0.006 0.000 0.935 258 K HN 0.381 nan 8.250 nan 0.000 0.475 259 V N 4.514 124.420 119.914 -0.014 0.000 2.320 259 V HA 0.055 4.175 4.120 0.000 0.000 0.257 259 V C -0.240 175.841 176.094 -0.021 0.000 0.996 259 V CA -0.478 61.812 62.300 -0.017 0.000 0.928 259 V CB 0.481 32.294 31.823 -0.015 0.000 1.169 259 V HN 0.890 nan 8.190 nan 0.000 0.475 260 D N 1.246 121.636 120.400 -0.016 0.000 2.539 260 D HA 0.131 4.771 4.640 0.000 0.000 0.232 260 D C 1.338 177.636 176.300 -0.003 0.000 1.256 260 D CA 0.396 54.388 54.000 -0.013 0.000 0.810 260 D CB 0.654 41.449 40.800 -0.009 0.000 1.090 260 D HN 0.585 nan 8.370 nan 0.000 0.519 261 G N 0.780 109.577 108.800 -0.006 0.000 2.321 261 G HA2 -0.077 3.883 3.960 0.000 0.000 0.287 261 G HA3 -0.077 3.883 3.960 0.000 0.000 0.287 261 G C 1.282 176.183 174.900 0.001 0.000 1.018 261 G CA 0.855 45.953 45.100 -0.003 0.000 0.855 261 G HN 1.436 nan 8.290 nan 0.000 0.507 262 G N -1.870 106.931 108.800 0.002 0.000 2.159 262 G HA2 -0.186 3.774 3.960 0.000 0.000 0.256 262 G HA3 -0.186 3.774 3.960 0.000 0.000 0.256 262 G C 1.202 176.108 174.900 0.010 0.000 0.977 262 G CA 1.043 46.145 45.100 0.004 0.000 0.652 262 G HN 1.625 nan 8.290 nan 0.000 0.531 263 L N 2.155 123.390 121.223 0.020 0.000 2.043 263 L HA -0.051 4.289 4.340 0.000 0.000 0.212 263 L C 2.924 179.820 176.870 0.043 0.000 1.075 263 L CA 3.508 58.373 54.840 0.041 0.000 0.752 263 L CB -0.718 41.381 42.059 0.067 0.000 0.891 263 L HN 0.867 nan 8.230 nan 0.000 0.432 264 S N -1.390 114.332 115.700 0.036 0.000 2.474 264 S HA -0.117 4.353 4.470 0.000 0.000 0.235 264 S C 1.861 176.481 174.600 0.034 0.000 0.997 264 S CA 1.146 59.370 58.200 0.039 0.000 0.949 264 S CB -0.850 62.367 63.200 0.028 0.000 0.766 264 S HN 0.548 nan 8.310 nan 0.000 0.517 265 L N 1.373 122.610 121.223 0.024 0.000 2.492 265 L HA 0.215 4.555 4.340 0.000 0.000 0.223 265 L C 0.111 176.990 176.870 0.015 0.000 1.132 265 L CA -0.060 54.794 54.840 0.023 0.000 0.850 265 L CB -0.260 41.808 42.059 0.016 0.000 0.966 265 L HN 0.189 nan 8.230 nan 0.000 0.454 266 V N 0.851 120.760 119.914 -0.008 0.000 2.408 266 V HA 0.041 4.161 4.120 0.000 0.000 0.267 266 V C 0.257 176.307 176.094 -0.074 0.000 1.047 266 V CA -0.779 61.471 62.300 -0.083 0.000 0.937 266 V CB 0.144 31.910 31.823 -0.095 0.000 0.999 266 V HN 0.380 nan 8.190 nan 0.000 0.472 267 H N 3.675 122.751 119.070 0.010 0.000 2.745 267 H HA 0.630 5.187 4.556 0.000 0.000 0.373 267 H C 0.535 175.862 175.328 -0.001 0.000 1.226 267 H CA 0.075 56.128 56.048 0.008 0.000 1.435 267 H CB 0.326 30.092 29.762 0.006 0.000 1.461 267 H HN 0.745 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.949 122.820 0.214 0.000 2.254 268 A HA 0.000 4.320 4.320 0.000 0.000 0.244 268 A CA 0.000 52.111 52.037 0.124 0.000 0.836 268 A CB 0.000 19.056 19.000 0.093 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486