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 2wd8_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD 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 0.000 176.537 176.600 -0.105 0.000 1.382 2 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 A N 4.267 127.008 122.820 -0.132 0.000 2.388 3 A HA 0.562 4.882 4.320 0.001 0.000 0.257 3 A C -2.251 175.197 177.584 -0.227 0.000 1.095 3 A CA -0.903 51.011 52.037 -0.204 0.000 0.791 3 A CB 0.063 18.930 19.000 -0.222 0.000 1.029 3 A HN 0.330 nan 8.150 nan 0.000 0.489 4 P HA 0.443 nan 4.420 nan 0.000 0.274 4 P C -0.617 176.596 177.300 -0.145 0.000 1.256 4 P CA -0.106 62.837 63.100 -0.262 0.000 0.795 4 P CB 0.992 32.422 31.700 -0.449 0.000 1.038 5 A N 0.074 122.922 122.820 0.046 0.000 2.393 5 A HA 0.737 5.057 4.320 0.001 0.000 0.306 5 A C -0.996 176.716 177.584 0.214 0.000 1.050 5 A CA -0.645 51.437 52.037 0.073 0.000 0.724 5 A CB 1.407 20.422 19.000 0.025 0.000 1.248 5 A HN 0.582 nan 8.150 nan 0.000 0.424 6 A N 1.332 124.253 122.820 0.168 0.000 2.371 6 A HA 0.703 5.024 4.320 0.001 0.000 0.311 6 A C -0.951 176.694 177.584 0.101 0.000 1.068 6 A CA -0.477 51.601 52.037 0.068 0.000 0.744 6 A CB 1.383 20.295 19.000 -0.146 0.000 1.239 6 A HN 1.158 nan 8.150 nan 0.000 0.435 7 V N 2.659 122.623 119.914 0.083 0.000 2.394 7 V HA 0.428 4.549 4.120 0.001 0.000 0.282 7 V C -0.414 175.698 176.094 0.031 0.000 1.031 7 V CA -0.294 62.058 62.300 0.086 0.000 0.881 7 V CB 1.407 33.288 31.823 0.097 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.563 124.513 119.914 0.061 0.000 2.378 8 V HA 0.423 4.543 4.120 0.001 0.000 0.288 8 V C 0.415 176.580 176.094 0.118 0.000 1.016 8 V CA -0.600 61.730 62.300 0.050 0.000 0.840 8 V CB 1.960 33.805 31.823 0.038 0.000 0.994 8 V HN 0.984 nan 8.190 nan 0.000 0.431 9 T N 0.820 115.433 114.554 0.098 0.000 2.910 9 T HA 0.532 4.883 4.350 0.001 0.000 0.293 9 T C 1.066 175.940 174.700 0.291 0.000 1.015 9 T CA 0.330 62.565 62.100 0.224 0.000 1.094 9 T CB 1.357 70.223 68.868 -0.004 0.000 0.968 9 T HN 1.909 nan 8.240 nan 0.000 0.521 10 G N 1.024 110.108 108.800 0.474 0.000 2.323 10 G HA2 -0.066 3.895 3.960 0.001 0.000 0.292 10 G HA3 -0.066 3.895 3.960 0.001 0.000 0.292 10 G C 0.739 175.715 174.900 0.128 0.000 1.040 10 G CA 0.074 45.301 45.100 0.210 0.000 0.942 10 G HN 1.541 nan 8.290 nan 0.000 0.506 11 A N -0.931 121.965 122.820 0.126 0.000 2.251 11 A HA 0.661 4.981 4.320 0.001 0.000 0.209 11 A C 2.438 180.051 177.584 0.048 0.000 1.187 11 A CA 1.356 53.442 52.037 0.082 0.000 0.823 11 A CB -0.178 18.878 19.000 0.094 0.000 0.846 11 A HN 1.719 nan 8.150 nan 0.000 0.486 12 A N -0.227 122.619 122.820 0.043 0.000 1.969 12 A HA 0.093 4.414 4.320 0.001 0.000 0.218 12 A C 1.200 178.781 177.584 -0.005 0.000 1.169 12 A CA 1.115 53.152 52.037 -0.001 0.000 0.635 12 A CB 0.047 19.034 19.000 -0.022 0.000 0.810 12 A HN 0.453 nan 8.150 nan 0.000 0.445 13 K N -2.846 117.562 120.400 0.013 0.000 2.439 13 K HA 0.562 4.882 4.320 0.001 0.000 0.260 13 K C 0.044 176.651 176.600 0.011 0.000 1.032 13 K CA -1.040 55.252 56.287 0.008 0.000 0.882 13 K CB 1.755 34.262 32.500 0.012 0.000 1.420 13 K HN 0.220 nan 8.250 nan 0.000 0.455 14 R N -0.266 120.236 120.500 0.004 0.000 3.682 14 R HA -0.323 4.018 4.340 0.001 0.000 0.519 14 R C 1.640 177.939 176.300 -0.001 0.000 0.241 14 R CA 1.942 58.041 56.100 -0.001 0.000 1.619 14 R CB -1.504 28.794 30.300 -0.004 0.000 0.923 14 R HN 0.616 nan 8.270 nan 0.000 0.598 15 I N 0.192 120.759 120.570 -0.005 0.000 2.252 15 I HA -0.160 4.010 4.170 0.001 0.000 0.245 15 I C 2.526 178.645 176.117 0.002 0.000 1.102 15 I CA 1.697 62.993 61.300 -0.007 0.000 1.385 15 I CB -0.688 37.301 38.000 -0.018 0.000 1.064 15 I HN 0.763 nan 8.210 nan 0.000 0.414 16 G N 0.662 109.470 108.800 0.014 0.000 2.440 16 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 16 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 16 G C 1.807 176.720 174.900 0.022 0.000 1.154 16 G CA 0.560 45.675 45.100 0.026 0.000 0.767 16 G HN 0.263 nan 8.290 nan 0.000 0.552 17 R N 0.481 120.992 120.500 0.018 0.000 2.081 17 R HA -0.012 4.328 4.340 0.001 0.000 0.235 17 R C 2.870 179.174 176.300 0.007 0.000 1.131 17 R CA 1.441 57.547 56.100 0.010 0.000 0.960 17 R CB -0.370 29.931 30.300 0.002 0.000 0.856 17 R HN 0.304 nan 8.270 nan 0.000 0.436 18 A N 0.692 123.514 122.820 0.005 0.000 1.969 18 A HA -0.106 4.215 4.320 0.001 0.000 0.218 18 A C 2.086 179.674 177.584 0.006 0.000 1.169 18 A CA 1.100 53.140 52.037 0.005 0.000 0.635 18 A CB -0.353 18.647 19.000 0.002 0.000 0.810 18 A HN 0.339 nan 8.150 nan 0.000 0.445 19 I N -0.443 120.127 120.570 0.001 0.000 2.252 19 I HA -0.234 3.936 4.170 0.001 0.000 0.245 19 I C 2.966 179.078 176.117 -0.009 0.000 1.102 19 I CA 0.966 62.259 61.300 -0.011 0.000 1.385 19 I CB -0.289 37.699 38.000 -0.020 0.000 1.064 19 I HN 0.343 nan 8.210 nan 0.000 0.414 20 A N 0.361 123.185 122.820 0.007 0.000 1.877 20 A HA -0.162 4.159 4.320 0.001 0.000 0.216 20 A C 2.439 180.053 177.584 0.049 0.000 1.186 20 A CA 1.746 53.797 52.037 0.022 0.000 0.620 20 A CB -1.021 17.995 19.000 0.027 0.000 0.822 20 A HN 0.226 nan 8.150 nan 0.000 0.443 21 V N 0.158 120.095 119.914 0.037 0.000 2.332 21 V HA -0.270 3.851 4.120 0.001 0.000 0.248 21 V C 2.537 178.687 176.094 0.093 0.000 1.055 21 V CA 2.373 64.708 62.300 0.057 0.000 1.038 21 V CB -0.550 31.290 31.823 0.029 0.000 0.651 21 V HN 0.515 nan 8.190 nan 0.000 0.450 22 K N -0.645 119.790 120.400 0.059 0.000 2.116 22 K HA 0.006 4.327 4.320 0.001 0.000 0.203 22 K C 2.135 178.776 176.600 0.069 0.000 1.052 22 K CA 0.954 57.275 56.287 0.056 0.000 0.952 22 K CB -0.207 32.312 32.500 0.031 0.000 0.729 22 K HN 0.362 nan 8.250 nan 0.000 0.446 23 L N 0.320 121.567 121.223 0.040 0.000 2.042 23 L HA -0.247 4.094 4.340 0.001 0.000 0.210 23 L C 2.721 179.705 176.870 0.191 0.000 1.076 23 L CA 1.357 56.215 54.840 0.029 0.000 0.749 23 L CB -0.600 41.362 42.059 -0.162 0.000 0.893 23 L HN 0.384 nan 8.230 nan 0.000 0.432 24 H N 0.204 119.315 119.070 0.068 0.000 2.321 24 H HA -0.179 4.377 4.556 0.001 0.000 0.300 24 H C 2.205 177.564 175.328 0.051 0.000 1.087 24 H CA 1.852 57.936 56.048 0.060 0.000 1.319 24 H CB 0.233 30.013 29.762 0.031 0.000 1.379 24 H HN 0.430 nan 8.280 nan 0.000 0.501 25 Q N -0.493 119.365 119.800 0.098 0.000 2.226 25 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 25 Q C 1.975 177.977 176.000 0.005 0.000 0.975 25 Q CA 1.798 57.622 55.803 0.036 0.000 0.866 25 Q CB 0.172 28.950 28.738 0.066 0.000 0.915 25 Q HN 0.383 nan 8.270 nan 0.000 0.440 26 T N -1.404 113.181 114.554 0.052 0.000 3.085 26 T HA 0.069 4.420 4.350 0.001 0.000 0.263 26 T C 1.128 175.826 174.700 -0.004 0.000 1.127 26 T CA 0.927 63.069 62.100 0.069 0.000 1.103 26 T CB 0.245 69.222 68.868 0.183 0.000 0.921 26 T HN 0.602 nan 8.240 nan 0.000 0.510 27 G N -0.092 108.665 108.800 -0.071 0.000 2.229 27 G HA2 -0.177 3.783 3.960 0.001 0.000 0.189 27 G HA3 -0.177 3.783 3.960 0.001 0.000 0.189 27 G C -0.075 174.675 174.900 -0.250 0.000 1.000 27 G CA -0.765 44.218 45.100 -0.194 0.000 0.663 27 G HN 0.473 nan 8.290 nan 0.000 0.493 28 Y N 1.689 121.890 120.300 -0.165 0.000 2.397 28 Y HA 0.541 5.091 4.550 0.001 0.000 0.335 28 Y C 1.525 177.302 175.900 -0.204 0.000 1.213 28 Y CA 0.014 58.020 58.100 -0.155 0.000 1.391 28 Y CB 0.498 38.909 38.460 -0.082 0.000 1.293 28 Y HN 0.102 nan 8.280 nan 0.000 0.557 29 R N 1.766 122.155 120.500 -0.184 0.000 2.441 29 R HA 0.534 4.874 4.340 0.001 0.000 0.284 29 R C -1.093 175.062 176.300 -0.241 0.000 1.070 29 R CA -0.783 55.048 56.100 -0.448 0.000 1.047 29 R CB 0.847 30.369 30.300 -1.297 0.000 1.016 29 R HN 0.512 nan 8.270 nan 0.000 0.477 30 V N -0.487 119.420 119.914 -0.013 0.000 2.588 30 V HA 0.466 4.587 4.120 0.001 0.000 0.304 30 V C -0.203 176.116 176.094 0.375 0.000 1.042 30 V CA -1.048 61.364 62.300 0.186 0.000 0.877 30 V CB 1.937 33.846 31.823 0.143 0.000 0.996 30 V HN 0.383 nan 8.190 nan 0.000 0.425 31 V N 5.928 126.044 119.914 0.336 0.000 2.385 31 V HA 0.397 4.518 4.120 0.001 0.000 0.269 31 V C 0.219 176.429 176.094 0.193 0.000 1.043 31 V CA -0.116 62.340 62.300 0.260 0.000 0.906 31 V CB 1.063 33.013 31.823 0.211 0.000 0.995 31 V HN 0.792 nan 8.190 nan 0.000 0.467 32 I N 5.965 126.643 120.570 0.180 0.000 2.269 32 I HA 0.224 4.394 4.170 0.001 0.000 0.293 32 I C 0.612 176.867 176.117 0.230 0.000 1.106 32 I CA -0.100 61.299 61.300 0.165 0.000 1.248 32 I CB 0.018 38.083 38.000 0.108 0.000 1.444 32 I HN 0.659 nan 8.210 nan 0.000 0.497 33 H N 8.056 127.213 119.070 0.145 0.000 2.582 33 H HA 0.286 4.843 4.556 0.001 0.000 0.345 33 H C -1.441 174.021 175.328 0.224 0.000 1.104 33 H CA -0.129 56.002 56.048 0.140 0.000 1.390 33 H CB 1.086 30.887 29.762 0.065 0.000 1.461 33 H HN 0.583 nan 8.280 nan 0.000 0.551 34 Y N 2.116 121.934 120.300 -0.803 0.000 2.625 34 Y HA 0.265 4.815 4.550 0.001 0.000 0.338 34 Y C 0.108 175.703 175.900 -0.509 0.000 1.123 34 Y CA -0.935 56.804 58.100 -0.602 0.000 1.046 34 Y CB 1.211 39.543 38.460 -0.214 0.000 1.299 34 Y HN 0.703 nan 8.280 nan 0.000 0.464 35 H N 0.251 119.172 119.070 -0.249 0.000 2.329 35 H HA 0.253 4.810 4.556 0.001 0.000 0.285 35 H C 0.127 175.484 175.328 0.048 0.000 1.062 35 H CA 0.438 56.405 56.048 -0.136 0.000 1.511 35 H CB 0.602 30.366 29.762 0.003 0.000 1.471 35 H HN 0.728 nan 8.280 nan 0.000 0.613 36 N N 0.469 119.107 118.700 -0.103 0.000 2.432 36 N HA 0.016 4.757 4.740 0.001 0.000 0.174 36 N C 0.284 175.827 175.510 0.055 0.000 1.037 36 N CA 0.305 53.283 53.050 -0.119 0.000 0.892 36 N CB 0.483 38.857 38.487 -0.188 0.000 1.049 36 N HN 0.059 nan 8.380 nan 0.000 0.442 37 S N 1.517 117.276 115.700 0.098 0.000 4.069 37 S HA 0.281 4.751 4.470 0.001 0.000 0.192 37 S C 1.387 175.860 174.600 -0.211 0.000 1.441 37 S CA -0.278 57.912 58.200 -0.016 0.000 0.994 37 S CB 0.097 63.291 63.200 -0.009 0.000 1.456 37 S HN 0.313 nan 8.310 nan 0.000 0.458 38 A N 2.330 125.006 122.820 -0.238 0.000 1.865 38 A HA -0.173 4.147 4.320 0.001 0.000 0.217 38 A C 2.056 179.393 177.584 -0.413 0.000 1.191 38 A CA 1.308 53.022 52.037 -0.537 0.000 0.623 38 A CB -0.370 18.545 19.000 -0.143 0.000 0.826 38 A HN 0.623 nan 8.150 nan 0.000 0.444 39 E N -0.327 119.745 120.200 -0.214 0.000 2.051 39 E HA -0.126 4.224 4.350 0.001 0.000 0.192 39 E C 2.355 178.862 176.600 -0.155 0.000 0.991 39 E CA 0.976 57.285 56.400 -0.152 0.000 0.799 39 E CB -0.333 29.312 29.700 -0.091 0.000 0.748 39 E HN 0.611 nan 8.360 nan 0.000 0.449 40 A N 1.618 124.349 122.820 -0.149 0.000 1.902 40 A HA -0.147 4.174 4.320 0.001 0.000 0.217 40 A C 2.401 179.896 177.584 -0.148 0.000 1.181 40 A CA 1.809 53.774 52.037 -0.119 0.000 0.623 40 A CB -0.650 18.300 19.000 -0.084 0.000 0.818 40 A HN 0.297 nan 8.150 nan 0.000 0.443 41 A N -0.624 122.045 122.820 -0.251 0.000 1.877 41 A HA -0.003 4.318 4.320 0.001 0.000 0.216 41 A C 2.224 179.692 177.584 -0.192 0.000 1.186 41 A CA 1.783 53.668 52.037 -0.254 0.000 0.620 41 A CB -1.017 17.677 19.000 -0.509 0.000 0.822 41 A HN 0.414 nan 8.150 nan 0.000 0.443 42 V N -0.346 119.427 119.914 -0.234 0.000 2.407 42 V HA -0.211 3.910 4.120 0.001 0.000 0.248 42 V C 2.793 178.832 176.094 -0.091 0.000 1.055 42 V CA 2.284 64.502 62.300 -0.136 0.000 1.049 42 V CB -0.701 31.043 31.823 -0.133 0.000 0.662 42 V HN 0.647 nan 8.190 nan 0.000 0.455 43 S N -0.448 115.194 115.700 -0.097 0.000 2.382 43 S HA -0.167 4.304 4.470 0.001 0.000 0.228 43 S C 1.886 176.449 174.600 -0.061 0.000 1.027 43 S CA 1.790 59.949 58.200 -0.069 0.000 0.991 43 S CB -0.258 62.902 63.200 -0.067 0.000 0.823 43 S HN 0.435 nan 8.310 nan 0.000 0.469 44 L N 1.843 123.025 121.223 -0.068 0.000 2.005 44 L HA 0.178 4.519 4.340 0.001 0.000 0.207 44 L C 2.512 179.339 176.870 -0.072 0.000 1.072 44 L CA 2.117 56.919 54.840 -0.063 0.000 0.744 44 L CB -1.269 40.758 42.059 -0.054 0.000 0.895 44 L HN 0.287 nan 8.230 nan 0.000 0.433 45 A N -0.722 122.063 122.820 -0.057 0.000 1.948 45 A HA -0.258 4.063 4.320 0.001 0.000 0.220 45 A C 1.981 179.539 177.584 -0.044 0.000 1.177 45 A CA 2.051 54.062 52.037 -0.042 0.000 0.636 45 A CB -0.911 18.086 19.000 -0.004 0.000 0.815 45 A HN 0.561 nan 8.150 nan 0.000 0.449 46 D N -0.730 119.646 120.400 -0.039 0.000 2.097 46 D HA -0.149 4.492 4.640 0.001 0.000 0.195 46 D C 1.902 178.182 176.300 -0.034 0.000 0.989 46 D CA 1.520 55.503 54.000 -0.029 0.000 0.827 46 D CB -0.426 40.358 40.800 -0.026 0.000 0.966 46 D HN 0.702 nan 8.370 nan 0.000 0.456 47 E N 0.152 120.323 120.200 -0.047 0.000 2.058 47 E HA -0.162 4.189 4.350 0.001 0.000 0.194 47 E C 2.310 178.867 176.600 -0.071 0.000 0.997 47 E CA 0.750 57.122 56.400 -0.047 0.000 0.801 47 E CB -0.075 29.596 29.700 -0.049 0.000 0.746 47 E HN 0.205 nan 8.360 nan 0.000 0.450 48 L N 0.778 121.908 121.223 -0.155 0.000 2.017 48 L HA -0.187 4.154 4.340 0.001 0.000 0.208 48 L C 2.285 179.074 176.870 -0.136 0.000 1.073 48 L CA 0.894 55.524 54.840 -0.351 0.000 0.745 48 L CB -0.578 41.073 42.059 -0.679 0.000 0.894 48 L HN 0.202 nan 8.230 nan 0.000 0.432 49 N N 0.548 119.219 118.700 -0.048 0.000 2.223 49 N HA -0.152 4.588 4.740 0.001 0.000 0.185 49 N C 1.719 177.257 175.510 0.046 0.000 1.016 49 N CA 1.098 54.170 53.050 0.037 0.000 0.863 49 N CB -0.084 38.428 38.487 0.040 0.000 0.983 49 N HN 0.397 nan 8.380 nan 0.000 0.429 50 K N 0.623 121.038 120.400 0.025 0.000 2.148 50 K HA -0.131 4.190 4.320 0.001 0.000 0.204 50 K C 1.831 178.459 176.600 0.046 0.000 1.050 50 K CA 0.874 57.178 56.287 0.028 0.000 0.942 50 K CB 0.072 32.581 32.500 0.014 0.000 0.724 50 K HN 0.059 nan 8.250 nan 0.000 0.446 51 E N 1.101 121.344 120.200 0.071 0.000 2.046 51 E HA -0.026 4.324 4.350 0.001 0.000 0.190 51 E C -0.105 176.561 176.600 0.110 0.000 0.982 51 E CA 1.194 57.657 56.400 0.105 0.000 0.800 51 E CB 0.395 30.195 29.700 0.166 0.000 0.756 51 E HN -0.001 nan 8.360 nan 0.000 0.449 52 R N 0.160 120.754 120.500 0.156 0.000 2.531 52 R HA 0.260 4.601 4.340 0.001 0.000 0.293 52 R C -1.043 175.325 176.300 0.113 0.000 1.124 52 R CA -0.117 56.044 56.100 0.102 0.000 0.945 52 R CB 1.749 32.078 30.300 0.049 0.000 1.195 52 R HN 0.175 nan 8.270 nan 0.000 0.433 53 S N 2.912 118.656 115.700 0.075 0.000 2.572 53 S HA 0.048 4.519 4.470 0.001 0.000 0.279 53 S C 0.501 175.157 174.600 0.093 0.000 1.341 53 S CA -0.200 58.045 58.200 0.075 0.000 1.043 53 S CB 0.482 63.714 63.200 0.053 0.000 0.887 53 S HN 0.793 nan 8.310 nan 0.000 0.516 54 N N 0.449 119.218 118.700 0.114 0.000 2.754 54 N HA -0.145 4.595 4.740 0.001 0.000 0.248 54 N C 0.430 176.083 175.510 0.238 0.000 1.093 54 N CA 1.301 54.450 53.050 0.164 0.000 0.699 54 N CB -2.137 36.431 38.487 0.134 0.000 1.016 54 N HN 1.044 nan 8.380 nan 0.000 0.552 55 T N -4.311 110.376 114.554 0.223 0.000 3.043 55 T HA 0.603 4.954 4.350 0.001 0.000 0.272 55 T C 0.297 175.134 174.700 0.229 0.000 0.990 55 T CA 0.396 62.592 62.100 0.161 0.000 0.897 55 T CB 0.907 69.900 68.868 0.209 0.000 1.111 55 T HN 0.502 nan 8.240 nan 0.000 0.529 56 A N 1.240 124.252 122.820 0.320 0.000 2.455 56 A HA 0.821 5.142 4.320 0.001 0.000 0.300 56 A C -0.655 177.091 177.584 0.269 0.000 1.040 56 A CA -0.698 51.507 52.037 0.280 0.000 0.697 56 A CB 1.821 20.850 19.000 0.048 0.000 1.265 56 A HN 1.013 nan 8.150 nan 0.000 0.407 57 V N -0.040 120.027 119.914 0.254 0.000 3.130 57 V HA 0.946 5.067 4.120 0.001 0.000 0.310 57 V C -0.097 176.070 176.094 0.122 0.000 1.158 57 V CA -0.507 61.861 62.300 0.114 0.000 1.029 57 V CB 1.210 33.022 31.823 -0.017 0.000 1.057 57 V HN 1.742 nan 8.190 nan 0.000 0.436 58 V N -0.921 119.060 119.914 0.112 0.000 2.850 58 V HA 0.899 5.020 4.120 0.001 0.000 0.315 58 V C -0.173 176.041 176.094 0.199 0.000 1.064 58 V CA -0.467 61.946 62.300 0.187 0.000 0.979 58 V CB 1.274 33.217 31.823 0.201 0.000 1.039 58 V HN 1.574 nan 8.190 nan 0.000 0.452 59 C N 3.832 123.273 119.300 0.235 0.000 2.599 59 C HA 0.469 4.929 4.460 0.001 0.000 0.354 59 C C -0.630 174.305 174.990 -0.091 0.000 1.092 59 C CA -0.256 58.828 59.018 0.111 0.000 1.280 59 C CB 1.076 28.891 27.740 0.126 0.000 1.829 59 C HN 1.091 nan 8.230 nan 0.000 0.454 60 Q N 3.172 122.793 119.800 -0.298 0.000 2.256 60 Q HA 0.718 5.059 4.340 0.001 0.000 0.254 60 Q C -0.563 175.326 176.000 -0.185 0.000 0.916 60 Q CA 0.233 55.632 55.803 -0.673 0.000 0.932 60 Q CB 1.741 30.107 28.738 -0.620 0.000 1.207 60 Q HN 1.040 nan 8.270 nan 0.000 0.426 61 A N 3.746 126.535 122.820 -0.052 0.000 2.532 61 A HA 0.274 4.595 4.320 0.001 0.000 0.296 61 A C -1.423 176.266 177.584 0.176 0.000 1.058 61 A CA -0.805 51.296 52.037 0.107 0.000 0.729 61 A CB 1.211 20.275 19.000 0.107 0.000 1.285 61 A HN 0.674 nan 8.150 nan 0.000 0.396 62 D N 2.100 122.541 120.400 0.069 0.000 2.343 62 D HA 0.338 4.979 4.640 0.001 0.000 0.255 62 D C 0.323 176.546 176.300 -0.128 0.000 1.187 62 D CA 0.030 53.922 54.000 -0.181 0.000 0.875 62 D CB 0.670 41.418 40.800 -0.087 0.000 1.136 62 D HN 0.400 nan 8.370 nan 0.000 0.469 63 L N 3.148 124.271 121.223 -0.167 0.000 2.741 63 L HA 0.143 4.484 4.340 0.001 0.000 0.237 63 L C 0.670 177.501 176.870 -0.065 0.000 1.178 63 L CA -0.197 54.591 54.840 -0.087 0.000 0.973 63 L CB -0.039 41.980 42.059 -0.066 0.000 1.255 63 L HN 0.285 nan 8.230 nan 0.000 0.498 64 T N 0.385 114.891 114.554 -0.080 0.000 2.930 64 T HA -0.013 4.338 4.350 0.001 0.000 0.306 64 T C 0.456 175.150 174.700 -0.011 0.000 1.045 64 T CA -0.102 61.980 62.100 -0.030 0.000 1.134 64 T CB 0.567 69.422 68.868 -0.021 0.000 0.961 64 T HN 0.108 nan 8.240 nan 0.000 0.545 65 N N 2.177 120.879 118.700 0.003 0.000 2.447 65 N HA 0.206 4.946 4.740 0.001 0.000 0.263 65 N C -0.283 175.233 175.510 0.009 0.000 1.226 65 N CA 0.272 53.327 53.050 0.008 0.000 0.906 65 N CB 0.222 38.714 38.487 0.008 0.000 1.060 65 N HN 0.773 nan 8.380 nan 0.000 0.468 66 S N 1.582 117.288 115.700 0.010 0.000 2.672 66 S HA 0.330 4.801 4.470 0.001 0.000 0.271 66 S C 0.181 174.788 174.600 0.013 0.000 1.171 66 S CA -0.973 57.234 58.200 0.011 0.000 0.817 66 S CB 0.509 63.715 63.200 0.010 0.000 1.150 66 S HN 0.573 nan 8.310 nan 0.000 0.478 67 N N -0.067 118.640 118.700 0.011 0.000 2.550 67 N HA 0.009 4.749 4.740 0.001 0.000 0.186 67 N C 1.415 176.931 175.510 0.011 0.000 1.110 67 N CA 0.950 54.008 53.050 0.012 0.000 0.912 67 N CB -0.125 38.367 38.487 0.010 0.000 0.968 67 N HN 0.582 nan 8.380 nan 0.000 0.448 68 V N -1.995 117.924 119.914 0.009 0.000 3.621 68 V HA 0.180 4.301 4.120 0.001 0.000 0.285 68 V C 1.686 177.783 176.094 0.005 0.000 1.346 68 V CA 0.025 62.329 62.300 0.007 0.000 1.104 68 V CB -0.296 31.531 31.823 0.006 0.000 0.913 68 V HN 0.076 nan 8.190 nan 0.000 0.432 69 L N 1.767 122.994 121.223 0.007 0.000 2.043 69 L HA 0.045 4.385 4.340 0.001 0.000 0.212 69 L C -0.062 176.810 176.870 0.004 0.000 1.075 69 L CA 2.604 57.446 54.840 0.004 0.000 0.752 69 L CB -1.556 40.509 42.059 0.010 0.000 0.891 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 P HA -0.154 nan 4.420 nan 0.000 0.215 70 P C 1.587 178.881 177.300 -0.011 0.000 1.153 70 P CA 2.013 65.115 63.100 0.004 0.000 0.853 70 P CB -0.222 31.488 31.700 0.016 0.000 0.788 71 A N -0.600 122.216 122.820 -0.007 0.000 1.908 71 A HA -0.186 4.134 4.320 0.001 0.000 0.218 71 A C 2.347 179.924 177.584 -0.012 0.000 1.181 71 A CA 2.250 54.281 52.037 -0.011 0.000 0.627 71 A CB -1.552 17.444 19.000 -0.006 0.000 0.818 71 A HN 0.142 nan 8.150 nan 0.000 0.445 72 S N -0.897 114.796 115.700 -0.012 0.000 2.368 72 S HA -0.180 4.291 4.470 0.001 0.000 0.224 72 S C 1.957 176.540 174.600 -0.028 0.000 1.029 72 S CA 1.367 59.558 58.200 -0.015 0.000 0.988 72 S CB -0.684 62.507 63.200 -0.016 0.000 0.838 72 S HN 0.728 nan 8.310 nan 0.000 0.462 73 C N 1.499 120.777 119.300 -0.036 0.000 2.429 73 C HA -0.045 4.416 4.460 0.001 0.000 0.277 73 C C 2.696 177.671 174.990 -0.026 0.000 1.262 73 C CA 0.644 59.635 59.018 -0.046 0.000 1.733 73 C CB -1.182 26.530 27.740 -0.048 0.000 2.010 73 C HN 0.683 nan 8.230 nan 0.000 0.483 74 E N 0.993 121.178 120.200 -0.025 0.000 2.118 74 E HA -0.284 4.067 4.350 0.001 0.000 0.195 74 E C 2.036 178.633 176.600 -0.004 0.000 0.992 74 E CA 1.676 58.064 56.400 -0.021 0.000 0.804 74 E CB -0.095 29.584 29.700 -0.034 0.000 0.741 74 E HN 0.621 nan 8.360 nan 0.000 0.458 75 E N 0.788 120.986 120.200 -0.003 0.000 2.072 75 E HA -0.158 4.193 4.350 0.001 0.000 0.191 75 E C 1.895 178.511 176.600 0.027 0.000 0.985 75 E CA 1.322 57.727 56.400 0.009 0.000 0.801 75 E CB -0.354 29.348 29.700 0.004 0.000 0.750 75 E HN 0.407 nan 8.360 nan 0.000 0.452 76 I N 0.509 121.091 120.570 0.019 0.000 2.151 76 I HA -0.284 3.887 4.170 0.001 0.000 0.243 76 I C 2.012 178.177 176.117 0.080 0.000 1.080 76 I CA 0.837 62.158 61.300 0.034 0.000 1.339 76 I CB -0.320 37.662 38.000 -0.030 0.000 1.039 76 I HN 0.220 nan 8.210 nan 0.000 0.409 77 I N 0.579 121.207 120.570 0.096 0.000 2.202 77 I HA -0.243 3.928 4.170 0.001 0.000 0.242 77 I C 2.236 178.505 176.117 0.254 0.000 1.091 77 I CA 1.461 62.873 61.300 0.187 0.000 1.368 77 I CB -1.728 36.382 38.000 0.184 0.000 1.058 77 I HN 0.306 nan 8.210 nan 0.000 0.410 78 N N 1.221 120.007 118.700 0.143 0.000 2.091 78 N HA -0.179 4.561 4.740 0.001 0.000 0.193 78 N C 1.987 177.581 175.510 0.139 0.000 1.021 78 N CA 1.714 54.838 53.050 0.123 0.000 0.862 78 N CB -0.435 38.071 38.487 0.031 0.000 1.018 78 N HN 0.270 nan 8.380 nan 0.000 0.429 79 S N -0.115 115.638 115.700 0.089 0.000 2.399 79 S HA -0.117 4.353 4.470 0.001 0.000 0.231 79 S C 2.228 176.821 174.600 -0.011 0.000 1.022 79 S CA 0.705 58.924 58.200 0.032 0.000 0.983 79 S CB -0.452 62.765 63.200 0.028 0.000 0.803 79 S HN 0.531 nan 8.310 nan 0.000 0.480 80 C N 0.773 120.108 119.300 0.058 0.000 2.446 80 C HA -0.015 4.446 4.460 0.001 0.000 0.277 80 C C 2.219 177.173 174.990 -0.059 0.000 1.275 80 C CA 0.457 59.485 59.018 0.017 0.000 1.727 80 C CB -1.602 26.184 27.740 0.076 0.000 2.010 80 C HN 0.582 nan 8.230 nan 0.000 0.486 81 F N 0.660 120.615 119.950 0.007 0.000 2.234 81 F HA -0.003 4.525 4.527 0.001 0.000 0.299 81 F C 2.681 178.460 175.800 -0.035 0.000 1.087 81 F CA 1.660 59.661 58.000 0.002 0.000 1.340 81 F CB -0.436 38.556 39.000 -0.014 0.000 1.031 81 F HN 0.130 nan 8.300 nan 0.000 0.500 82 R N -0.209 120.348 120.500 0.096 0.000 2.073 82 R HA -0.056 4.285 4.340 0.001 0.000 0.229 82 R C 2.326 178.565 176.300 -0.102 0.000 1.120 82 R CA 1.145 57.248 56.100 0.006 0.000 0.967 82 R CB -0.390 29.904 30.300 -0.010 0.000 0.862 82 R HN 0.246 nan 8.270 nan 0.000 0.436 83 A N -0.766 121.883 122.820 -0.284 0.000 1.898 83 A HA -0.009 4.312 4.320 0.001 0.000 0.214 83 A C 1.491 178.791 177.584 -0.473 0.000 1.183 83 A CA 0.933 52.619 52.037 -0.585 0.000 0.622 83 A CB -0.100 18.177 19.000 -1.204 0.000 0.824 83 A HN 0.363 nan 8.150 nan 0.000 0.444 84 F N -2.495 117.452 119.950 -0.005 0.000 2.784 84 F HA 0.379 4.907 4.527 0.001 0.000 0.323 84 F C 1.764 177.532 175.800 -0.054 0.000 1.085 84 F CA 0.331 58.311 58.000 -0.033 0.000 1.196 84 F CB 0.860 39.829 39.000 -0.051 0.000 1.053 84 F HN 0.372 nan 8.300 nan 0.000 0.578 85 G N 2.002 110.856 108.800 0.089 0.000 2.176 85 G HA2 -0.269 3.691 3.960 0.001 0.000 0.253 85 G HA3 -0.269 3.691 3.960 0.001 0.000 0.253 85 G C 0.188 175.089 174.900 0.002 0.000 0.979 85 G CA 0.267 45.422 45.100 0.091 0.000 0.641 85 G HN 0.512 nan 8.290 nan 0.000 0.530 86 R N -2.168 118.152 120.500 -0.300 0.000 2.728 86 R HA 0.686 5.027 4.340 0.001 0.000 0.274 86 R C -1.566 174.230 176.300 -0.840 0.000 1.030 86 R CA -0.399 55.346 56.100 -0.592 0.000 0.876 86 R CB 1.000 31.189 30.300 -0.186 0.000 1.259 86 R HN 0.830 nan 8.270 nan 0.000 0.468 87 C N 1.477 120.340 119.300 -0.729 0.000 2.727 87 C HA 0.408 4.869 4.460 0.001 0.000 0.369 87 C C -0.316 174.662 174.990 -0.020 0.000 1.067 87 C CA -0.385 58.443 59.018 -0.318 0.000 1.273 87 C CB 0.997 28.528 27.740 -0.349 0.000 1.778 87 C HN 0.964 nan 8.230 nan 0.000 0.467 88 D N 2.372 122.872 120.400 0.166 0.000 2.380 88 D HA 0.175 4.815 4.640 0.001 0.000 0.212 88 D C 0.098 176.645 176.300 0.411 0.000 1.021 88 D CA 0.777 54.934 54.000 0.261 0.000 0.884 88 D CB 1.158 42.084 40.800 0.210 0.000 1.001 88 D HN 0.378 nan 8.370 nan 0.000 0.506 89 V N 1.732 121.838 119.914 0.320 0.000 2.808 89 V HA 0.305 4.426 4.120 0.001 0.000 0.308 89 V C -1.254 174.804 176.094 -0.061 0.000 1.099 89 V CA -0.911 61.418 62.300 0.050 0.000 0.920 89 V CB 2.993 34.751 31.823 -0.107 0.000 1.014 89 V HN -0.036 nan 8.190 nan 0.000 0.425 90 L N 6.204 127.218 121.223 -0.348 0.000 2.349 90 L HA 0.778 5.119 4.340 0.001 0.000 0.278 90 L C -0.872 175.855 176.870 -0.239 0.000 0.996 90 L CA -0.100 54.556 54.840 -0.306 0.000 0.825 90 L CB 1.871 43.615 42.059 -0.525 0.000 1.243 90 L HN 0.423 nan 8.230 nan 0.000 0.412 91 V N 5.099 124.927 119.914 -0.143 0.000 2.347 91 V HA 0.448 4.569 4.120 0.001 0.000 0.280 91 V C -0.157 175.889 176.094 -0.080 0.000 1.021 91 V CA -0.675 61.557 62.300 -0.112 0.000 0.847 91 V CB 1.104 32.874 31.823 -0.088 0.000 0.990 91 V HN 0.723 nan 8.190 nan 0.000 0.444 92 N N 4.168 122.817 118.700 -0.085 0.000 2.521 92 N HA 0.148 4.889 4.740 0.001 0.000 0.236 92 N C 0.598 176.088 175.510 -0.034 0.000 1.067 92 N CA 0.077 53.090 53.050 -0.061 0.000 0.939 92 N CB 1.133 39.578 38.487 -0.069 0.000 1.201 92 N HN 0.805 nan 8.380 nan 0.000 0.511 93 N N 1.422 120.119 118.700 -0.005 0.000 2.503 93 N HA 0.072 4.812 4.740 0.001 0.000 0.210 93 N C 0.106 175.644 175.510 0.045 0.000 1.077 93 N CA -0.179 52.880 53.050 0.014 0.000 0.855 93 N CB 0.277 38.776 38.487 0.020 0.000 1.323 93 N HN 0.381 nan 8.380 nan 0.000 0.452 94 A N 0.400 123.266 122.820 0.076 0.000 2.565 94 A HA 0.386 4.707 4.320 0.001 0.000 0.237 94 A C 0.069 177.710 177.584 0.095 0.000 1.053 94 A CA 0.593 52.700 52.037 0.117 0.000 0.755 94 A CB -0.197 18.907 19.000 0.174 0.000 0.980 94 A HN 0.322 nan 8.150 nan 0.000 0.506 95 S N 0.936 116.712 115.700 0.127 0.000 2.562 95 S HA 0.600 5.071 4.470 0.001 0.000 0.274 95 S C -0.548 174.179 174.600 0.212 0.000 1.160 95 S CA 0.056 58.350 58.200 0.156 0.000 0.933 95 S CB 0.986 64.287 63.200 0.170 0.000 1.100 95 S HN 2.002 nan 8.310 nan 0.000 0.468 96 A N 3.672 126.626 122.820 0.224 0.000 2.310 96 A HA 0.838 5.159 4.320 0.001 0.000 0.299 96 A C -0.855 176.924 177.584 0.325 0.000 1.147 96 A CA -0.460 51.736 52.037 0.264 0.000 0.818 96 A CB 0.220 19.347 19.000 0.212 0.000 1.096 96 A HN 1.240 nan 8.150 nan 0.000 0.495 97 F N 3.317 123.333 119.950 0.110 0.000 2.607 97 F HA 0.613 5.141 4.527 0.000 0.000 0.322 97 F C -1.448 174.427 175.800 0.126 0.000 1.176 97 F CA -0.466 57.516 58.000 -0.030 0.000 0.977 97 F CB 1.355 40.282 39.000 -0.121 0.000 1.242 97 F HN 0.826 nan 8.300 nan 0.000 0.465 98 Y N 3.873 123.854 120.300 -0.531 0.000 2.721 98 Y HA 0.515 5.066 4.550 0.002 0.000 0.357 98 Y C -3.322 172.185 175.900 -0.655 0.000 1.183 98 Y CA -2.531 55.267 58.100 -0.504 0.000 1.231 98 Y CB 0.201 38.516 38.460 -0.243 0.000 1.390 98 Y HN 0.319 nan 8.280 nan 0.000 0.488 99 P HA 0.249 nan 4.420 nan 0.000 0.275 99 P C -0.422 176.630 177.300 -0.413 0.000 1.227 99 P CA -0.049 62.355 63.100 -1.160 0.000 0.781 99 P CB 1.312 32.403 31.700 -1.014 0.000 0.906 100 T N -0.470 113.870 114.554 -0.357 0.000 3.226 100 T HA 0.373 4.724 4.350 0.001 0.000 0.378 100 T C -2.539 172.087 174.700 -0.124 0.000 1.380 100 T CA -2.211 59.804 62.100 -0.142 0.000 1.396 100 T CB 0.285 69.105 68.868 -0.080 0.000 1.044 100 T HN 0.203 nan 8.240 nan 0.000 0.586 101 P HA 0.241 nan 4.420 nan 0.000 0.271 101 P C 0.856 178.132 177.300 -0.040 0.000 1.216 101 P CA -0.583 62.471 63.100 -0.075 0.000 0.776 101 P CB 1.404 33.064 31.700 -0.067 0.000 0.881 102 L N 1.506 122.715 121.223 -0.023 0.000 2.156 102 L HA -0.004 4.337 4.340 0.001 0.000 0.208 102 L C 1.204 178.068 176.870 -0.010 0.000 1.095 102 L CA 0.965 55.798 54.840 -0.012 0.000 0.770 102 L CB -0.183 41.874 42.059 -0.003 0.000 0.914 102 L HN 0.178 nan 8.230 nan 0.000 0.439 114 K N 2.033 122.382 120.400 -0.084 0.000 2.144 114 K HA 0.523 4.844 4.320 0.001 0.000 0.270 114 K C 0.844 177.433 176.600 -0.020 0.000 1.005 114 K CA -0.044 56.210 56.287 -0.055 0.000 0.932 114 K CB 1.204 33.659 32.500 -0.075 0.000 1.021 114 K HN 0.220 nan 8.250 nan 0.000 0.462 115 T N -1.484 113.067 114.554 -0.005 0.000 2.856 115 T HA -0.018 4.332 4.350 0.001 0.000 0.306 115 T C 1.250 175.962 174.700 0.019 0.000 1.062 115 T CA -0.737 61.366 62.100 0.004 0.000 1.083 115 T CB 1.119 69.990 68.868 0.005 0.000 0.984 115 T HN 0.299 nan 8.240 nan 0.000 0.542 116 V N 1.404 121.328 119.914 0.016 0.000 2.594 116 V HA -0.122 3.998 4.120 0.001 0.000 0.253 116 V C 2.423 178.533 176.094 0.027 0.000 1.069 116 V CA 2.240 64.553 62.300 0.023 0.000 1.082 116 V CB -0.993 30.836 31.823 0.011 0.000 0.680 116 V HN 0.984 nan 8.190 nan 0.000 0.469 117 E N 0.004 120.217 120.200 0.021 0.000 2.038 117 E HA -0.185 4.166 4.350 0.001 0.000 0.195 117 E C 2.293 178.913 176.600 0.034 0.000 1.000 117 E CA 2.288 58.701 56.400 0.021 0.000 0.803 117 E CB -0.643 29.066 29.700 0.015 0.000 0.750 117 E HN 0.641 nan 8.360 nan 0.000 0.448 118 T N 0.794 115.373 114.554 0.041 0.000 2.746 118 T HA -0.173 4.177 4.350 0.001 0.000 0.267 118 T C 1.774 176.538 174.700 0.107 0.000 1.039 118 T CA 1.323 63.459 62.100 0.060 0.000 1.142 118 T CB -0.241 68.655 68.868 0.047 0.000 0.866 118 T HN 0.193 nan 8.240 nan 0.000 0.444 119 Q N 0.297 120.173 119.800 0.127 0.000 2.061 119 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 119 Q C 2.587 178.641 176.000 0.090 0.000 0.984 119 Q CA 1.341 57.260 55.803 0.192 0.000 0.846 119 Q CB -0.508 28.338 28.738 0.181 0.000 0.902 119 Q HN 0.353 nan 8.270 nan 0.000 0.421 120 V N 1.024 120.968 119.914 0.051 0.000 2.261 120 V HA -0.297 3.823 4.120 0.001 0.000 0.246 120 V C 2.331 178.439 176.094 0.023 0.000 1.047 120 V CA 1.856 64.168 62.300 0.021 0.000 1.015 120 V CB -1.148 30.682 31.823 0.011 0.000 0.642 120 V HN 0.432 nan 8.190 nan 0.000 0.446 121 A N -0.336 122.504 122.820 0.033 0.000 1.917 121 A HA -0.295 4.025 4.320 0.001 0.000 0.219 121 A C 2.170 179.777 177.584 0.038 0.000 1.182 121 A CA 2.310 54.365 52.037 0.030 0.000 0.633 121 A CB -0.484 18.534 19.000 0.031 0.000 0.819 121 A HN 0.684 nan 8.150 nan 0.000 0.448 122 E N -0.456 119.787 120.200 0.071 0.000 2.021 122 E HA -0.051 4.300 4.350 0.001 0.000 0.189 122 E C 2.058 178.689 176.600 0.051 0.000 0.980 122 E CA 1.074 57.529 56.400 0.092 0.000 0.803 122 E CB -0.279 29.548 29.700 0.211 0.000 0.766 122 E HN 0.602 nan 8.360 nan 0.000 0.449 123 L N 0.891 122.117 121.223 0.004 0.000 2.056 123 L HA -0.151 4.189 4.340 0.001 0.000 0.207 123 L C 2.360 179.215 176.870 -0.025 0.000 1.078 123 L CA 0.563 55.380 54.840 -0.039 0.000 0.749 123 L CB -0.247 41.744 42.059 -0.114 0.000 0.901 123 L HN 0.191 nan 8.230 nan 0.000 0.433 124 I N -0.189 120.369 120.570 -0.021 0.000 2.400 124 I HA -0.052 4.119 4.170 0.001 0.000 0.248 124 I C 2.640 178.748 176.117 -0.016 0.000 1.109 124 I CA 1.339 62.623 61.300 -0.027 0.000 1.425 124 I CB -1.959 36.025 38.000 -0.026 0.000 1.094 124 I HN 0.186 nan 8.210 nan 0.000 0.425 125 G N 1.601 110.399 108.800 -0.002 0.000 2.511 125 G HA2 -0.308 3.653 3.960 0.001 0.000 0.216 125 G HA3 -0.308 3.653 3.960 0.001 0.000 0.216 125 G C 1.746 176.648 174.900 0.003 0.000 1.218 125 G CA 2.219 47.321 45.100 0.003 0.000 0.788 125 G HN 0.454 nan 8.290 nan 0.000 0.560 126 T N -0.797 113.761 114.554 0.007 0.000 2.708 126 T HA -0.110 4.241 4.350 0.001 0.000 0.266 126 T C 2.083 176.787 174.700 0.007 0.000 1.037 126 T CA 1.480 63.587 62.100 0.012 0.000 1.146 126 T CB -0.353 68.541 68.868 0.043 0.000 0.865 126 T HN 0.211 nan 8.240 nan 0.000 0.435 127 N N 1.324 120.021 118.700 -0.005 0.000 2.409 127 N HA 0.201 4.941 4.740 0.001 0.000 0.179 127 N C 1.663 177.143 175.510 -0.049 0.000 1.032 127 N CA 1.203 54.228 53.050 -0.043 0.000 0.898 127 N CB 0.088 38.509 38.487 -0.110 0.000 0.971 127 N HN 0.683 nan 8.380 nan 0.000 0.441 128 A N -0.248 122.555 122.820 -0.027 0.000 1.773 128 A HA 0.199 4.520 4.320 0.001 0.000 0.210 128 A C 1.693 179.295 177.584 0.031 0.000 1.775 128 A CA -0.171 51.858 52.037 -0.014 0.000 1.157 128 A CB 0.104 19.080 19.000 -0.039 0.000 1.119 128 A HN -0.042 nan 8.150 nan 0.000 0.501 129 I N 1.244 121.830 120.570 0.027 0.000 2.202 129 I HA -0.129 4.042 4.170 0.001 0.000 0.242 129 I C 2.906 179.104 176.117 0.135 0.000 1.091 129 I CA 1.759 63.108 61.300 0.081 0.000 1.368 129 I CB -1.701 36.324 38.000 0.041 0.000 1.058 129 I HN 0.342 nan 8.210 nan 0.000 0.410 130 A N 1.725 124.579 122.820 0.056 0.000 1.883 130 A HA -0.126 4.195 4.320 0.001 0.000 0.217 130 A C 0.246 177.836 177.584 0.010 0.000 1.186 130 A CA 1.721 53.770 52.037 0.020 0.000 0.624 130 A CB -2.055 16.930 19.000 -0.026 0.000 0.822 130 A HN 0.277 nan 8.150 nan 0.000 0.444 131 P HA -0.194 nan 4.420 nan 0.000 0.216 131 P C 1.452 178.776 177.300 0.041 0.000 1.150 131 P CA 1.279 64.381 63.100 0.004 0.000 0.843 131 P CB -0.164 31.538 31.700 0.003 0.000 0.787 132 F N 0.128 120.053 119.950 -0.042 0.000 2.102 132 F HA -0.154 4.374 4.527 0.002 0.000 0.298 132 F C 1.869 177.656 175.800 -0.021 0.000 1.105 132 F CA 1.553 59.536 58.000 -0.029 0.000 1.239 132 F CB -0.923 38.062 39.000 -0.025 0.000 0.991 132 F HN -0.247 nan 8.300 nan 0.000 0.474 133 L N -0.299 120.842 121.223 -0.136 0.000 2.109 133 L HA -0.152 4.188 4.340 0.001 0.000 0.207 133 L C 2.437 179.202 176.870 -0.175 0.000 1.086 133 L CA 0.808 55.510 54.840 -0.231 0.000 0.760 133 L CB -0.730 41.315 42.059 -0.023 0.000 0.910 133 L HN 0.208 nan 8.230 nan 0.000 0.437 134 L N -0.726 120.435 121.223 -0.102 0.000 2.083 134 L HA -0.180 4.161 4.340 0.001 0.000 0.209 134 L C 2.619 179.464 176.870 -0.043 0.000 1.083 134 L CA 1.355 56.158 54.840 -0.062 0.000 0.752 134 L CB -0.844 41.177 42.059 -0.063 0.000 0.899 134 L HN 0.226 nan 8.230 nan 0.000 0.433 135 T N -0.521 113.969 114.554 -0.108 0.000 2.708 135 T HA -0.259 4.092 4.350 0.001 0.000 0.266 135 T C 1.878 176.531 174.700 -0.079 0.000 1.037 135 T CA 1.527 63.572 62.100 -0.091 0.000 1.146 135 T CB -0.188 68.611 68.868 -0.115 0.000 0.865 135 T HN 0.222 nan 8.240 nan 0.000 0.435 136 M N 0.964 120.411 119.600 -0.255 0.000 2.082 136 M HA -0.178 4.303 4.480 0.001 0.000 0.258 136 M C 2.468 178.683 176.300 -0.143 0.000 1.071 136 M CA 1.726 56.861 55.300 -0.274 0.000 1.103 136 M CB -0.230 32.081 32.600 -0.481 0.000 1.307 136 M HN 0.147 nan 8.290 nan 0.000 0.409 137 S N 0.006 115.644 115.700 -0.103 0.000 2.368 137 S HA -0.167 4.303 4.470 0.001 0.000 0.225 137 S C 1.527 176.132 174.600 0.008 0.000 1.030 137 S CA 1.514 59.681 58.200 -0.054 0.000 0.999 137 S CB -0.643 62.539 63.200 -0.029 0.000 0.844 137 S HN 0.562 nan 8.310 nan 0.000 0.459 138 F N 2.582 122.493 119.950 -0.065 0.000 2.065 138 F HA -0.222 4.306 4.527 0.001 0.000 0.298 138 F C 2.365 178.142 175.800 -0.039 0.000 1.112 138 F CA 1.438 59.435 58.000 -0.006 0.000 1.212 138 F CB -0.742 38.248 39.000 -0.017 0.000 0.975 138 F HN 0.182 nan 8.300 nan 0.000 0.476 139 A N -0.142 122.716 122.820 0.064 0.000 1.902 139 A HA -0.227 4.094 4.320 0.001 0.000 0.217 139 A C 2.258 179.687 177.584 -0.258 0.000 1.181 139 A CA 1.626 53.588 52.037 -0.126 0.000 0.623 139 A CB -1.024 17.903 19.000 -0.122 0.000 0.818 139 A HN 0.571 nan 8.150 nan 0.000 0.443 140 Q N -0.544 119.135 119.800 -0.202 0.000 2.096 140 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 140 Q C 2.078 177.945 176.000 -0.222 0.000 0.982 140 Q CA 1.219 56.903 55.803 -0.200 0.000 0.850 140 Q CB -0.212 28.431 28.738 -0.157 0.000 0.901 140 Q HN 0.471 nan 8.270 nan 0.000 0.422 141 R N 0.448 120.794 120.500 -0.257 0.000 2.193 141 R HA -0.033 4.308 4.340 0.001 0.000 0.229 141 R C 1.102 177.239 176.300 -0.271 0.000 1.110 141 R CA 0.572 56.450 56.100 -0.369 0.000 0.988 141 R CB -0.228 29.756 30.300 -0.527 0.000 0.871 141 R HN 0.378 nan 8.270 nan 0.000 0.458 153 N N 1.326 120.057 118.700 0.051 0.000 2.727 153 N HA 0.411 5.151 4.740 0.001 0.000 0.252 153 N C -1.396 174.178 175.510 0.107 0.000 1.283 153 N CA -0.450 52.639 53.050 0.064 0.000 0.782 153 N CB 0.202 38.717 38.487 0.046 0.000 1.199 153 N HN 0.715 nan 8.380 nan 0.000 0.520 154 L N 1.313 122.614 121.223 0.130 0.000 2.326 154 L HA 0.630 4.971 4.340 0.001 0.000 0.278 154 L C 0.436 177.407 176.870 0.170 0.000 1.092 154 L CA -0.514 54.457 54.840 0.219 0.000 0.810 154 L CB 1.190 43.410 42.059 0.268 0.000 1.153 154 L HN 0.548 nan 8.230 nan 0.000 0.439 155 S N 2.952 118.727 115.700 0.125 0.000 2.565 155 S HA 0.734 5.204 4.470 0.001 0.000 0.269 155 S C -1.092 173.379 174.600 -0.216 0.000 1.153 155 S CA -0.876 57.309 58.200 -0.025 0.000 0.835 155 S CB 1.581 64.759 63.200 -0.037 0.000 1.122 155 S HN 0.420 nan 8.310 nan 0.000 0.462 156 I N 1.581 122.004 120.570 -0.246 0.000 2.474 156 I HA 0.606 4.777 4.170 0.001 0.000 0.294 156 I C -1.083 174.922 176.117 -0.186 0.000 1.005 156 I CA -1.073 60.037 61.300 -0.317 0.000 1.113 156 I CB 2.206 39.989 38.000 -0.362 0.000 1.289 156 I HN 0.538 nan 8.210 nan 0.000 0.436 157 V N 5.364 125.175 119.914 -0.171 0.000 2.444 157 V HA 0.422 4.543 4.120 0.001 0.000 0.294 157 V C -0.460 175.573 176.094 -0.101 0.000 1.022 157 V CA -0.796 61.435 62.300 -0.115 0.000 0.850 157 V CB 1.631 33.395 31.823 -0.098 0.000 0.992 157 V HN 0.619 nan 8.190 nan 0.000 0.426 158 N N 4.170 122.822 118.700 -0.080 0.000 2.421 158 N HA 0.431 5.172 4.740 0.001 0.000 0.285 158 N C -0.845 174.632 175.510 -0.056 0.000 1.027 158 N CA -0.607 52.402 53.050 -0.068 0.000 0.918 158 N CB 2.237 40.686 38.487 -0.063 0.000 1.152 158 N HN 0.414 nan 8.380 nan 0.000 0.485 159 L N 2.634 123.827 121.223 -0.050 0.000 2.312 159 L HA 0.239 4.580 4.340 0.001 0.000 0.287 159 L C 0.529 177.367 176.870 -0.053 0.000 1.091 159 L CA -0.068 54.746 54.840 -0.043 0.000 0.846 159 L CB -0.599 41.441 42.059 -0.031 0.000 1.219 159 L HN 0.513 nan 8.230 nan 0.000 0.439 160 C N 2.256 121.520 119.300 -0.059 0.000 2.596 160 C HA 0.446 4.906 4.460 0.001 0.000 0.372 160 C C 0.578 175.524 174.990 -0.074 0.000 1.881 160 C CA -0.510 58.460 59.018 -0.079 0.000 1.902 160 C CB 1.528 29.220 27.740 -0.081 0.000 1.922 160 C HN 0.702 nan 8.230 nan 0.000 0.495 161 D N -1.087 119.259 120.400 -0.089 0.000 2.620 161 D HA 0.477 5.118 4.640 0.001 0.000 0.252 161 D C 0.365 176.624 176.300 -0.069 0.000 1.207 161 D CA -0.253 53.708 54.000 -0.065 0.000 0.884 161 D CB 1.593 42.365 40.800 -0.046 0.000 1.262 161 D HN 0.540 nan 8.370 nan 0.000 0.552 162 A N 4.131 126.919 122.820 -0.052 0.000 2.024 162 A HA -0.118 4.202 4.320 0.001 0.000 0.220 162 A C 1.530 179.094 177.584 -0.034 0.000 1.164 162 A CA 1.046 53.057 52.037 -0.042 0.000 0.643 162 A CB -0.249 18.731 19.000 -0.034 0.000 0.806 162 A HN 0.594 nan 8.150 nan 0.000 0.451 163 M N -0.444 119.138 119.600 -0.030 0.000 2.493 163 M HA 0.157 4.638 4.480 0.001 0.000 0.244 163 M C 1.517 177.820 176.300 0.005 0.000 1.182 163 M CA 0.057 55.352 55.300 -0.009 0.000 0.981 163 M CB -0.502 32.088 32.600 -0.016 0.000 1.551 163 M HN 0.230 nan 8.290 nan 0.000 0.476 164 V N 1.138 121.031 119.914 -0.035 0.000 2.626 164 V HA -0.182 3.939 4.120 0.001 0.000 0.252 164 V C 1.089 177.215 176.094 0.052 0.000 1.067 164 V CA 1.863 64.123 62.300 -0.067 0.000 1.081 164 V CB -0.075 31.579 31.823 -0.283 0.000 0.686 164 V HN 0.359 nan 8.190 nan 0.000 0.468 165 D N -0.501 119.936 120.400 0.062 0.000 2.340 165 D HA 0.140 4.780 4.640 0.001 0.000 0.217 165 D C 0.518 176.875 176.300 0.095 0.000 1.081 165 D CA 0.218 54.295 54.000 0.128 0.000 0.842 165 D CB 0.460 41.321 40.800 0.102 0.000 0.934 165 D HN 0.525 nan 8.370 nan 0.000 0.511 166 Q N 1.236 121.084 119.800 0.079 0.000 3.075 166 Q HA 0.211 4.552 4.340 0.001 0.000 0.318 166 Q C -2.445 173.602 176.000 0.078 0.000 0.907 166 Q CA -1.349 54.498 55.803 0.074 0.000 0.882 166 Q CB 2.125 30.899 28.738 0.061 0.000 1.386 166 Q HN 0.035 nan 8.270 nan 0.000 0.408 167 P HA 0.043 nan 4.420 nan 0.000 0.272 167 P C -0.346 177.017 177.300 0.106 0.000 1.223 167 P CA -0.284 62.884 63.100 0.114 0.000 0.784 167 P CB 0.877 32.661 31.700 0.139 0.000 0.923 168 C N 2.505 121.862 119.300 0.095 0.000 2.536 168 C HA 0.317 4.777 4.460 0.001 0.000 0.396 168 C C 1.132 176.270 174.990 0.247 0.000 1.279 168 C CA -0.388 58.695 59.018 0.109 0.000 2.148 168 C CB -0.591 27.088 27.740 -0.102 0.000 2.584 168 C HN 0.615 nan 8.230 nan 0.000 0.579 169 M N 3.463 123.199 119.600 0.226 0.000 2.261 169 M HA 0.320 4.800 4.480 0.001 0.000 0.350 169 M C 1.003 177.452 176.300 0.248 0.000 1.343 169 M CA 1.633 57.053 55.300 0.201 0.000 1.003 169 M CB -0.002 32.693 32.600 0.158 0.000 1.848 169 M HN 1.102 nan 8.290 nan 0.000 0.456 170 A N 3.685 126.579 122.820 0.124 0.000 3.021 170 A HA -0.219 4.101 4.320 0.001 0.000 0.257 170 A C 0.328 177.786 177.584 -0.209 0.000 1.277 170 A CA 1.329 53.345 52.037 -0.035 0.000 1.012 170 A CB -2.614 16.325 19.000 -0.101 0.000 1.147 170 A HN 0.802 nan 8.150 nan 0.000 0.861 171 F N 0.052 120.006 119.950 0.006 0.000 2.772 171 F HA 0.321 4.848 4.527 -0.000 0.000 0.302 171 F C 1.833 177.678 175.800 0.076 0.000 1.136 171 F CA 0.709 58.717 58.000 0.013 0.000 1.322 171 F CB 0.280 39.292 39.000 0.020 0.000 0.967 171 F HN 0.235 nan 8.300 nan 0.000 0.513 172 S N 0.504 116.284 115.700 0.133 0.000 2.368 172 S HA -0.222 4.249 4.470 0.001 0.000 0.226 172 S C 2.245 176.896 174.600 0.085 0.000 1.044 172 S CA 1.760 60.019 58.200 0.097 0.000 1.062 172 S CB -0.238 62.986 63.200 0.040 0.000 0.931 172 S HN 0.453 nan 8.310 nan 0.000 0.440 173 L N -0.578 120.675 121.223 0.049 0.000 2.056 173 L HA -0.099 4.242 4.340 0.001 0.000 0.207 173 L C 2.315 179.216 176.870 0.052 0.000 1.078 173 L CA 1.820 56.674 54.840 0.024 0.000 0.749 173 L CB -0.610 41.438 42.059 -0.018 0.000 0.901 173 L HN 0.472 nan 8.230 nan 0.000 0.433 174 Y N 1.099 121.393 120.300 -0.010 0.000 2.165 174 Y HA -0.351 4.199 4.550 0.001 0.000 0.286 174 Y C 2.441 178.395 175.900 0.091 0.000 1.155 174 Y CA 2.244 60.374 58.100 0.050 0.000 1.164 174 Y CB -0.275 38.283 38.460 0.163 0.000 0.978 174 Y HN 0.252 nan 8.280 nan 0.000 0.513 175 N N -0.262 118.556 118.700 0.196 0.000 2.166 175 N HA -0.205 4.536 4.740 0.001 0.000 0.186 175 N C 1.765 177.309 175.510 0.056 0.000 1.019 175 N CA 1.929 55.047 53.050 0.114 0.000 0.856 175 N CB -0.268 38.351 38.487 0.220 0.000 0.993 175 N HN 0.446 nan 8.380 nan 0.000 0.426 176 M N -0.635 118.991 119.600 0.044 0.000 2.080 176 M HA -0.067 4.414 4.480 0.001 0.000 0.260 176 M C 2.203 178.495 176.300 -0.013 0.000 1.068 176 M CA 1.779 57.093 55.300 0.024 0.000 1.109 176 M CB -0.663 31.937 32.600 -0.001 0.000 1.342 176 M HN 0.347 nan 8.290 nan 0.000 0.405 177 G N 0.363 109.112 108.800 -0.086 0.000 2.421 177 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 177 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 177 G C 1.636 176.439 174.900 -0.161 0.000 1.171 177 G CA 0.739 45.764 45.100 -0.126 0.000 0.775 177 G HN 0.239 nan 8.290 nan 0.000 0.543 178 K N 0.090 120.326 120.400 -0.273 0.000 2.147 178 K HA -0.056 4.265 4.320 0.001 0.000 0.205 178 K C 2.054 178.552 176.600 -0.169 0.000 1.049 178 K CA 0.725 56.854 56.287 -0.263 0.000 0.936 178 K CB -0.482 31.801 32.500 -0.361 0.000 0.722 178 K HN 0.413 nan 8.250 nan 0.000 0.446 179 H N 0.318 119.322 119.070 -0.110 0.000 2.333 179 H HA 0.027 4.585 4.556 0.002 0.000 0.302 179 H C 1.902 177.193 175.328 -0.061 0.000 1.075 179 H CA 1.431 57.439 56.048 -0.067 0.000 1.348 179 H CB 0.171 29.904 29.762 -0.048 0.000 1.393 179 H HN 0.166 nan 8.280 nan 0.000 0.509 180 A N 1.081 123.936 122.820 0.057 0.000 1.948 180 A HA -0.174 4.147 4.320 0.001 0.000 0.220 180 A C 2.465 180.040 177.584 -0.015 0.000 1.177 180 A CA 1.392 53.431 52.037 0.004 0.000 0.636 180 A CB -0.780 18.204 19.000 -0.027 0.000 0.815 180 A HN 0.310 nan 8.150 nan 0.000 0.449 181 L N -0.174 121.024 121.223 -0.041 0.000 2.083 181 L HA -0.103 4.238 4.340 0.001 0.000 0.209 181 L C 2.419 179.262 176.870 -0.045 0.000 1.083 181 L CA 1.661 56.472 54.840 -0.048 0.000 0.752 181 L CB -0.473 41.538 42.059 -0.080 0.000 0.899 181 L HN 0.185 nan 8.230 nan 0.000 0.433 182 V N -0.331 119.547 119.914 -0.060 0.000 2.295 182 V HA -0.211 3.910 4.120 0.001 0.000 0.246 182 V C 2.603 178.689 176.094 -0.014 0.000 1.049 182 V CA 1.800 64.069 62.300 -0.051 0.000 1.024 182 V CB -1.652 30.123 31.823 -0.081 0.000 0.648 182 V HN 0.585 nan 8.190 nan 0.000 0.447 183 G N -0.054 108.750 108.800 0.006 0.000 2.440 183 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 183 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 183 G C 1.595 176.505 174.900 0.017 0.000 1.154 183 G CA 1.233 46.342 45.100 0.015 0.000 0.767 183 G HN 0.430 nan 8.290 nan 0.000 0.552 184 L N 1.061 122.295 121.223 0.019 0.000 2.012 184 L HA -0.055 4.285 4.340 0.001 0.000 0.210 184 L C 2.924 179.811 176.870 0.028 0.000 1.073 184 L CA 2.774 57.642 54.840 0.047 0.000 0.748 184 L CB -1.118 40.978 42.059 0.062 0.000 0.891 184 L HN 0.208 nan 8.230 nan 0.000 0.431 185 T N -0.626 113.929 114.554 0.002 0.000 2.684 185 T HA -0.257 4.094 4.350 0.001 0.000 0.267 185 T C 1.831 176.528 174.700 -0.005 0.000 1.036 185 T CA 2.050 64.142 62.100 -0.012 0.000 1.148 185 T CB -0.245 68.607 68.868 -0.027 0.000 0.863 185 T HN 0.509 nan 8.240 nan 0.000 0.436 186 Q N 0.329 120.129 119.800 0.001 0.000 2.083 186 Q HA 0.015 4.356 4.340 0.001 0.000 0.198 186 Q C 2.803 178.811 176.000 0.014 0.000 0.969 186 Q CA 1.156 56.961 55.803 0.003 0.000 0.838 186 Q CB -0.105 28.636 28.738 0.004 0.000 0.900 186 Q HN 0.361 nan 8.270 nan 0.000 0.436 187 S N 0.765 116.480 115.700 0.025 0.000 2.356 187 S HA -0.150 4.321 4.470 0.001 0.000 0.223 187 S C 2.043 176.673 174.600 0.049 0.000 1.032 187 S CA 1.122 59.346 58.200 0.040 0.000 1.005 187 S CB -0.253 62.979 63.200 0.052 0.000 0.867 187 S HN 0.495 nan 8.310 nan 0.000 0.449 188 A N 1.376 124.226 122.820 0.049 0.000 1.930 188 A HA 0.214 4.535 4.320 0.001 0.000 0.217 188 A C 2.319 179.925 177.584 0.038 0.000 1.175 188 A CA 1.526 53.591 52.037 0.047 0.000 0.627 188 A CB -0.990 18.029 19.000 0.031 0.000 0.815 188 A HN 0.493 nan 8.150 nan 0.000 0.443 189 A N -0.232 122.599 122.820 0.018 0.000 1.883 189 A HA -0.117 4.203 4.320 0.001 0.000 0.217 189 A C 2.176 179.770 177.584 0.016 0.000 1.186 189 A CA 1.801 53.843 52.037 0.008 0.000 0.624 189 A CB -0.655 18.338 19.000 -0.011 0.000 0.822 189 A HN 0.669 nan 8.150 nan 0.000 0.444 190 L N -0.489 120.746 121.223 0.019 0.000 2.027 190 L HA -0.115 4.226 4.340 0.001 0.000 0.206 190 L C 2.386 179.282 176.870 0.043 0.000 1.074 190 L CA 2.551 57.403 54.840 0.020 0.000 0.745 190 L CB -0.358 41.712 42.059 0.017 0.000 0.898 190 L HN 0.587 nan 8.230 nan 0.000 0.433 191 E N -0.736 119.503 120.200 0.066 0.000 2.152 191 E HA -0.143 4.208 4.350 0.001 0.000 0.192 191 E C 1.925 178.631 176.600 0.176 0.000 0.983 191 E CA 0.900 57.362 56.400 0.103 0.000 0.818 191 E CB -0.022 29.738 29.700 0.101 0.000 0.758 191 E HN 0.566 nan 8.360 nan 0.000 0.467 192 L N -0.070 121.252 121.223 0.166 0.000 2.607 192 L HA 0.244 4.584 4.340 0.001 0.000 0.228 192 L C 2.202 179.215 176.870 0.237 0.000 1.123 192 L CA 0.171 55.169 54.840 0.263 0.000 0.890 192 L CB 0.089 42.241 42.059 0.155 0.000 1.103 192 L HN 0.135 nan 8.230 nan 0.000 0.468 193 A N 1.518 124.409 122.820 0.118 0.000 1.908 193 A HA -0.108 4.212 4.320 0.001 0.000 0.218 193 A C -0.073 177.525 177.584 0.024 0.000 1.181 193 A CA 1.533 53.602 52.037 0.053 0.000 0.627 193 A CB -1.612 17.390 19.000 0.002 0.000 0.818 193 A HN 0.284 nan 8.150 nan 0.000 0.445 194 P HA -0.098 nan 4.420 nan 0.000 0.225 194 P C 0.213 177.367 177.300 -0.243 0.000 1.148 194 P CA 0.869 63.861 63.100 -0.180 0.000 0.779 194 P CB -0.176 31.340 31.700 -0.307 0.000 0.780 195 Y N -1.560 118.750 120.300 0.017 0.000 2.461 195 Y HA 0.357 4.908 4.550 0.001 0.000 0.277 195 Y C 1.861 177.779 175.900 0.030 0.000 1.182 195 Y CA 0.243 58.355 58.100 0.021 0.000 1.276 195 Y CB -0.611 37.865 38.460 0.026 0.000 1.087 195 Y HN -0.044 nan 8.280 nan 0.000 0.519 196 G N 1.248 110.131 108.800 0.139 0.000 2.168 196 G HA2 -0.324 3.637 3.960 0.001 0.000 0.257 196 G HA3 -0.324 3.637 3.960 0.001 0.000 0.257 196 G C 0.002 174.976 174.900 0.123 0.000 0.997 196 G CA 0.196 45.358 45.100 0.102 0.000 0.708 196 G HN 0.397 nan 8.290 nan 0.000 0.520 197 I N 0.739 121.407 120.570 0.163 0.000 2.325 197 I HA 0.358 4.528 4.170 0.001 0.000 0.291 197 I C 0.981 177.153 176.117 0.092 0.000 1.019 197 I CA -0.653 60.745 61.300 0.164 0.000 1.302 197 I CB 0.827 38.969 38.000 0.237 0.000 1.401 197 I HN 0.029 nan 8.210 nan 0.000 0.485 198 R N 4.987 125.516 120.500 0.049 0.000 2.404 198 R HA 0.668 5.009 4.340 0.001 0.000 0.291 198 R C -1.050 175.233 176.300 -0.028 0.000 1.025 198 R CA -0.703 55.396 56.100 -0.001 0.000 0.991 198 R CB 1.770 32.056 30.300 -0.023 0.000 1.053 198 R HN 0.352 nan 8.270 nan 0.000 0.479 199 V N 3.378 123.269 119.914 -0.037 0.000 2.483 199 V HA 0.397 4.517 4.120 0.001 0.000 0.297 199 V C -0.454 175.610 176.094 -0.050 0.000 1.027 199 V CA -0.864 61.402 62.300 -0.055 0.000 0.855 199 V CB 1.520 33.319 31.823 -0.041 0.000 0.995 199 V HN 0.801 nan 8.190 nan 0.000 0.424 200 N N 2.053 120.717 118.700 -0.060 0.000 2.774 200 N HA 0.754 5.495 4.740 0.001 0.000 0.264 200 N C -0.426 175.057 175.510 -0.046 0.000 1.415 200 N CA -0.390 52.633 53.050 -0.044 0.000 0.815 200 N CB 2.824 41.287 38.487 -0.040 0.000 1.514 200 N HN 0.814 nan 8.380 nan 0.000 0.523 201 G N -0.475 108.307 108.800 -0.030 0.000 2.563 201 G HA2 0.587 4.548 3.960 0.001 0.000 0.302 201 G HA3 0.587 4.548 3.960 0.001 0.000 0.302 201 G C -1.386 173.503 174.900 -0.018 0.000 1.301 201 G CA -0.300 44.780 45.100 -0.033 0.000 0.965 201 G HN 0.245 nan 8.290 nan 0.000 0.480 202 V N 0.612 120.512 119.914 -0.024 0.000 2.448 202 V HA 0.698 4.819 4.120 0.001 0.000 0.295 202 V C 0.179 176.256 176.094 -0.028 0.000 1.025 202 V CA -0.677 61.614 62.300 -0.014 0.000 0.859 202 V CB 1.568 33.385 31.823 -0.010 0.000 0.988 202 V HN 1.133 nan 8.190 nan 0.000 0.431 203 A N 7.574 130.377 122.820 -0.028 0.000 2.399 203 A HA 0.814 5.135 4.320 0.001 0.000 0.327 203 A C -2.759 174.802 177.584 -0.038 0.000 1.367 203 A CA -1.626 50.388 52.037 -0.039 0.000 0.842 203 A CB 0.531 19.505 19.000 -0.043 0.000 1.142 203 A HN 0.589 nan 8.150 nan 0.000 0.495 204 P HA 0.300 nan 4.420 nan 0.000 0.274 204 P C 0.980 178.245 177.300 -0.058 0.000 1.231 204 P CA 0.134 63.205 63.100 -0.050 0.000 0.790 204 P CB 1.374 33.038 31.700 -0.060 0.000 0.951 205 G N 0.993 109.760 108.800 -0.055 0.000 2.618 205 G HA2 0.215 4.176 3.960 0.001 0.000 0.222 205 G HA3 0.215 4.176 3.960 0.001 0.000 0.222 205 G C -0.463 174.382 174.900 -0.093 0.000 1.520 205 G CA 0.095 45.159 45.100 -0.060 0.000 0.930 205 G HN 0.450 nan 8.290 nan 0.000 0.547 206 V N 0.290 120.158 119.914 -0.078 0.000 2.495 206 V HA 0.664 4.785 4.120 0.001 0.000 0.298 206 V C 0.161 176.208 176.094 -0.078 0.000 1.031 206 V CA -0.547 61.691 62.300 -0.103 0.000 0.871 206 V CB 1.046 32.826 31.823 -0.073 0.000 0.988 206 V HN 0.470 nan 8.190 nan 0.000 0.432 207 S N 3.589 119.229 115.700 -0.099 0.000 3.831 207 S HA 0.623 5.094 4.470 0.001 0.000 0.222 207 S C -0.010 174.547 174.600 -0.071 0.000 1.036 207 S CA -0.754 57.403 58.200 -0.072 0.000 1.519 207 S CB 0.512 63.669 63.200 -0.072 0.000 1.039 207 S HN 0.627 nan 8.310 nan 0.000 0.690 208 L N 2.701 123.886 121.223 -0.064 0.000 2.601 208 L HA 0.114 4.454 4.340 0.001 0.000 0.277 208 L C -0.341 176.481 176.870 -0.080 0.000 1.219 208 L CA 0.029 54.837 54.840 -0.054 0.000 0.915 208 L CB -0.501 41.533 42.059 -0.040 0.000 1.160 208 L HN 0.462 nan 8.230 nan 0.000 0.494 209 L N 5.140 126.330 121.223 -0.055 0.000 2.439 209 L HA 0.330 4.671 4.340 0.001 0.000 0.261 209 L C -1.736 175.113 176.870 -0.035 0.000 1.153 209 L CA -1.758 53.045 54.840 -0.062 0.000 0.808 209 L CB 0.273 42.325 42.059 -0.012 0.000 1.126 209 L HN 0.410 nan 8.230 nan 0.000 0.460 210 P HA -0.065 nan 4.420 nan 0.000 0.264 210 P C 0.764 178.090 177.300 0.044 0.000 1.179 210 P CA -0.160 62.963 63.100 0.039 0.000 0.763 210 P CB 0.471 32.231 31.700 0.100 0.000 0.806 211 V N 2.787 122.728 119.914 0.046 0.000 2.287 211 V HA -0.315 3.806 4.120 0.001 0.000 0.248 211 V C 2.297 178.419 176.094 0.046 0.000 1.053 211 V CA 2.487 64.811 62.300 0.040 0.000 1.027 211 V CB -1.862 29.983 31.823 0.038 0.000 0.646 211 V HN 0.688 nan 8.190 nan 0.000 0.447 212 A N -0.533 122.321 122.820 0.057 0.000 2.019 212 A HA -0.094 4.227 4.320 0.001 0.000 0.219 212 A C 1.547 179.168 177.584 0.062 0.000 1.164 212 A CA 1.147 53.218 52.037 0.056 0.000 0.644 212 A CB -0.457 18.579 19.000 0.061 0.000 0.805 212 A HN 0.553 nan 8.150 nan 0.000 0.449 213 M N 0.828 120.472 119.600 0.073 0.000 2.252 213 M HA 0.334 4.815 4.480 0.001 0.000 0.348 213 M C 0.709 177.055 176.300 0.077 0.000 1.334 213 M CA 0.140 55.493 55.300 0.088 0.000 1.071 213 M CB 0.422 33.084 32.600 0.102 0.000 1.763 213 M HN 0.291 nan 8.290 nan 0.000 0.452 214 G N 2.741 111.589 108.800 0.080 0.000 2.572 214 G HA2 0.075 4.036 3.960 0.001 0.000 0.261 214 G HA3 0.075 4.036 3.960 0.001 0.000 0.261 214 G C 0.246 175.187 174.900 0.068 0.000 1.197 214 G CA -0.438 44.700 45.100 0.064 0.000 0.870 214 G HN 0.986 nan 8.290 nan 0.000 0.548 215 E N -0.312 119.917 120.200 0.049 0.000 2.152 215 E HA -0.120 4.231 4.350 0.001 0.000 0.192 215 E C 1.976 178.600 176.600 0.039 0.000 0.983 215 E CA 1.062 57.489 56.400 0.044 0.000 0.818 215 E CB 0.060 29.777 29.700 0.030 0.000 0.758 215 E HN 0.726 nan 8.360 nan 0.000 0.467 216 E N 0.369 120.587 120.200 0.030 0.000 2.106 216 E HA -0.192 4.158 4.350 0.001 0.000 0.192 216 E C 1.970 178.574 176.600 0.006 0.000 0.984 216 E CA 0.801 57.208 56.400 0.010 0.000 0.806 216 E CB 0.109 29.810 29.700 0.001 0.000 0.750 216 E HN 0.244 nan 8.360 nan 0.000 0.458 217 E N 0.506 120.733 120.200 0.044 0.000 2.077 217 E HA -0.205 4.146 4.350 0.001 0.000 0.193 217 E C 1.942 178.643 176.600 0.168 0.000 0.989 217 E CA 0.988 57.435 56.400 0.080 0.000 0.800 217 E CB 0.122 29.932 29.700 0.184 0.000 0.746 217 E HN 0.156 nan 8.360 nan 0.000 0.452 218 K N 0.460 120.969 120.400 0.182 0.000 2.074 218 K HA -0.176 4.144 4.320 0.001 0.000 0.209 218 K C 1.713 178.399 176.600 0.143 0.000 1.048 218 K CA 1.614 58.018 56.287 0.195 0.000 0.926 218 K CB -0.033 32.535 32.500 0.113 0.000 0.713 218 K HN 0.110 nan 8.250 nan 0.000 0.444 219 D N 0.324 120.762 120.400 0.062 0.000 2.234 219 D HA -0.102 4.539 4.640 0.001 0.000 0.205 219 D C 1.710 177.995 176.300 -0.025 0.000 0.962 219 D CA 0.757 54.770 54.000 0.023 0.000 0.855 219 D CB 0.066 40.868 40.800 0.004 0.000 0.951 219 D HN 0.184 nan 8.370 nan 0.000 0.500 220 K N 0.013 120.351 120.400 -0.103 0.000 2.026 220 K HA -0.160 4.161 4.320 0.001 0.000 0.208 220 K C 1.970 178.400 176.600 -0.284 0.000 1.048 220 K CA 1.160 57.286 56.287 -0.269 0.000 0.929 220 K CB -0.106 32.110 32.500 -0.473 0.000 0.713 220 K HN 0.143 nan 8.250 nan 0.000 0.439 221 W N 0.805 122.101 121.300 -0.008 0.000 2.409 221 W HA 0.032 4.692 4.660 -0.000 0.000 0.299 221 W C 2.391 178.898 176.519 -0.020 0.000 1.203 221 W CA 0.305 57.641 57.345 -0.015 0.000 1.298 221 W CB -0.077 29.372 29.460 -0.018 0.000 1.127 221 W HN 0.022 nan 8.180 nan 0.000 0.528 222 R N 0.533 121.150 120.500 0.195 0.000 2.091 222 R HA -0.142 4.198 4.340 0.001 0.000 0.238 222 R C 2.063 178.395 176.300 0.054 0.000 1.136 222 R CA 1.399 57.559 56.100 0.101 0.000 0.959 222 R CB -0.503 29.838 30.300 0.068 0.000 0.856 222 R HN 0.204 nan 8.270 nan 0.000 0.437 223 R N 0.611 121.125 120.500 0.024 0.000 2.241 223 R HA -0.098 4.243 4.340 0.001 0.000 0.224 223 R C 1.732 178.029 176.300 -0.004 0.000 1.101 223 R CA 0.994 57.091 56.100 -0.005 0.000 0.995 223 R CB 0.022 30.301 30.300 -0.036 0.000 0.870 223 R HN 0.218 nan 8.270 nan 0.000 0.463 224 K N 0.054 120.466 120.400 0.020 0.000 2.365 224 K HA 0.053 4.374 4.320 0.001 0.000 0.197 224 K C 0.237 176.847 176.600 0.018 0.000 1.042 224 K CA 0.301 56.601 56.287 0.022 0.000 0.987 224 K CB 0.511 33.056 32.500 0.074 0.000 0.779 224 K HN -0.085 nan 8.250 nan 0.000 0.484 225 V N 3.328 123.256 119.914 0.024 0.000 2.405 225 V HA 0.042 4.162 4.120 0.001 0.000 0.264 225 V C -1.706 174.387 176.094 -0.002 0.000 1.048 225 V CA -1.224 61.084 62.300 0.013 0.000 0.966 225 V CB 1.020 32.853 31.823 0.017 0.000 1.015 225 V HN 0.029 nan 8.190 nan 0.000 0.477 226 P HA -0.114 nan 4.420 nan 0.000 0.215 226 P C 0.662 177.955 177.300 -0.011 0.000 1.153 226 P CA 0.596 63.687 63.100 -0.015 0.000 0.853 226 P CB 0.177 31.865 31.700 -0.020 0.000 0.788 227 L N -0.065 121.153 121.223 -0.010 0.000 2.448 227 L HA 0.379 4.720 4.340 0.001 0.000 0.278 227 L C 1.192 178.058 176.870 -0.007 0.000 1.201 227 L CA 0.582 55.416 54.840 -0.009 0.000 1.036 227 L CB -1.382 40.670 42.059 -0.011 0.000 1.325 227 L HN 0.313 nan 8.230 nan 0.000 0.441 228 G N 2.813 111.610 108.800 -0.006 0.000 2.175 228 G HA2 -0.334 3.627 3.960 0.001 0.000 0.244 228 G HA3 -0.334 3.627 3.960 0.001 0.000 0.244 228 G C 0.734 175.633 174.900 -0.001 0.000 0.982 228 G CA 0.055 45.152 45.100 -0.004 0.000 0.641 228 G HN 0.565 nan 8.290 nan 0.000 0.527 229 R N -1.089 119.410 120.500 -0.000 0.000 3.525 229 R HA -0.186 4.154 4.340 0.001 0.000 0.276 229 R C 0.789 177.095 176.300 0.010 0.000 1.116 229 R CA 2.039 58.141 56.100 0.004 0.000 0.745 229 R CB -1.728 28.571 30.300 -0.001 0.000 1.185 229 R HN 1.188 nan 8.270 nan 0.000 0.454 230 R N -0.761 119.746 120.500 0.011 0.000 2.799 230 R HA 0.462 4.802 4.340 0.001 0.000 0.270 230 R C -0.562 175.745 176.300 0.012 0.000 1.010 230 R CA -1.224 54.884 56.100 0.013 0.000 0.916 230 R CB 1.258 31.562 30.300 0.007 0.000 1.228 230 R HN 0.074 nan 8.270 nan 0.000 0.469 231 E N 1.617 121.824 120.200 0.012 0.000 2.349 231 E HA 0.334 4.685 4.350 0.001 0.000 0.262 231 E C -0.481 176.114 176.600 -0.009 0.000 1.088 231 E CA -0.534 55.867 56.400 0.001 0.000 0.899 231 E CB 1.117 30.816 29.700 -0.001 0.000 1.044 231 E HN 0.650 nan 8.360 nan 0.000 0.420 232 A N 2.283 125.092 122.820 -0.019 0.000 2.511 232 A HA 0.207 4.528 4.320 0.001 0.000 0.242 232 A C 0.615 178.187 177.584 -0.019 0.000 1.069 232 A CA 0.187 52.212 52.037 -0.020 0.000 0.763 232 A CB -0.181 18.804 19.000 -0.026 0.000 1.001 232 A HN 0.732 nan 8.150 nan 0.000 0.498 233 S N 2.043 117.735 115.700 -0.014 0.000 2.593 233 S HA 0.402 4.873 4.470 0.001 0.000 0.269 233 S C 1.312 175.904 174.600 -0.014 0.000 1.334 233 S CA -0.097 58.096 58.200 -0.012 0.000 1.015 233 S CB 1.056 64.252 63.200 -0.007 0.000 0.912 233 S HN 1.663 nan 8.310 nan 0.000 0.541 234 A N 1.684 124.496 122.820 -0.013 0.000 1.940 234 A HA -0.072 4.249 4.320 0.001 0.000 0.219 234 A C 1.979 179.559 177.584 -0.008 0.000 1.176 234 A CA 1.840 53.870 52.037 -0.013 0.000 0.631 234 A CB -1.092 17.902 19.000 -0.010 0.000 0.814 234 A HN 0.917 nan 8.150 nan 0.000 0.446 235 E N -0.054 120.144 120.200 -0.004 0.000 2.106 235 E HA -0.165 4.185 4.350 0.001 0.000 0.192 235 E C 2.173 178.774 176.600 0.001 0.000 0.984 235 E CA 1.399 57.800 56.400 0.001 0.000 0.806 235 E CB -0.304 29.398 29.700 0.004 0.000 0.750 235 E HN 0.752 nan 8.360 nan 0.000 0.458 236 Q N -0.122 119.675 119.800 -0.004 0.000 2.124 236 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 236 Q C 1.893 177.890 176.000 -0.006 0.000 0.977 236 Q CA 0.897 56.697 55.803 -0.006 0.000 0.850 236 Q CB -0.048 28.683 28.738 -0.011 0.000 0.901 236 Q HN 0.280 nan 8.270 nan 0.000 0.429 237 I N 0.542 121.106 120.570 -0.009 0.000 2.202 237 I HA -0.198 3.972 4.170 0.001 0.000 0.242 237 I C 2.369 178.485 176.117 -0.002 0.000 1.091 237 I CA 1.283 62.577 61.300 -0.010 0.000 1.368 237 I CB -1.655 36.333 38.000 -0.019 0.000 1.058 237 I HN 0.109 nan 8.210 nan 0.000 0.410 238 A N 0.662 123.481 122.820 -0.001 0.000 1.940 238 A HA -0.237 4.084 4.320 0.001 0.000 0.219 238 A C 1.998 179.591 177.584 0.016 0.000 1.176 238 A CA 1.980 54.018 52.037 0.002 0.000 0.631 238 A CB -0.677 18.325 19.000 0.002 0.000 0.814 238 A HN 0.371 nan 8.150 nan 0.000 0.446 239 D N 0.005 120.418 120.400 0.022 0.000 2.149 239 D HA -0.110 4.530 4.640 0.001 0.000 0.198 239 D C 2.178 178.521 176.300 0.072 0.000 0.990 239 D CA 1.595 55.618 54.000 0.039 0.000 0.839 239 D CB -0.328 40.486 40.800 0.022 0.000 0.948 239 D HN 0.461 nan 8.370 nan 0.000 0.460 240 A N 0.327 123.183 122.820 0.059 0.000 1.968 240 A HA -0.068 4.253 4.320 0.001 0.000 0.217 240 A C 2.498 180.152 177.584 0.117 0.000 1.169 240 A CA 0.805 52.901 52.037 0.099 0.000 0.638 240 A CB -0.403 18.629 19.000 0.053 0.000 0.812 240 A HN 0.144 nan 8.150 nan 0.000 0.446 241 V N 0.423 120.367 119.914 0.050 0.000 2.358 241 V HA -0.205 3.915 4.120 0.001 0.000 0.246 241 V C 2.371 178.465 176.094 -0.000 0.000 1.047 241 V CA 1.499 63.803 62.300 0.007 0.000 1.035 241 V CB -0.708 31.099 31.823 -0.028 0.000 0.658 241 V HN 0.465 nan 8.190 nan 0.000 0.452 242 I N -0.097 120.490 120.570 0.029 0.000 2.179 242 I HA -0.226 3.945 4.170 0.001 0.000 0.242 242 I C 2.323 178.488 176.117 0.080 0.000 1.088 242 I CA 1.570 62.894 61.300 0.040 0.000 1.357 242 I CB -1.334 36.703 38.000 0.063 0.000 1.051 242 I HN 0.377 nan 8.210 nan 0.000 0.409 243 F N 1.564 121.514 119.950 0.000 0.000 2.095 243 F HA -0.220 4.307 4.527 0.001 0.000 0.298 243 F C 2.341 178.147 175.800 0.010 0.000 1.104 243 F CA 1.678 59.684 58.000 0.009 0.000 1.232 243 F CB -0.547 38.456 39.000 0.005 0.000 0.987 243 F HN -0.040 nan 8.300 nan 0.000 0.475 244 L N 0.080 121.191 121.223 -0.186 0.000 2.131 244 L HA -0.156 4.185 4.340 0.001 0.000 0.210 244 L C 2.442 179.176 176.870 -0.228 0.000 1.092 244 L CA 1.234 55.909 54.840 -0.275 0.000 0.759 244 L CB -0.722 41.291 42.059 -0.078 0.000 0.903 244 L HN 0.301 nan 8.230 nan 0.000 0.435 245 V N -3.815 116.013 119.914 -0.144 0.000 3.129 245 V HA 0.051 4.172 4.120 0.001 0.000 0.259 245 V C 1.417 177.487 176.094 -0.041 0.000 1.116 245 V CA 0.339 62.587 62.300 -0.085 0.000 1.127 245 V CB -0.599 31.164 31.823 -0.100 0.000 0.742 245 V HN 0.395 nan 8.190 nan 0.000 0.474 246 S N 0.737 116.379 115.700 -0.097 0.000 2.624 246 S HA 0.509 4.979 4.470 0.001 0.000 0.263 246 S C 1.517 176.066 174.600 -0.084 0.000 1.287 246 S CA 0.190 58.361 58.200 -0.049 0.000 0.990 246 S CB 0.925 64.108 63.200 -0.028 0.000 0.950 246 S HN 0.665 nan 8.310 nan 0.000 0.561 247 G N 0.482 109.264 108.800 -0.030 0.000 2.501 247 G HA2 -0.113 3.848 3.960 0.001 0.000 0.220 247 G HA3 -0.113 3.848 3.960 0.001 0.000 0.220 247 G C 1.148 176.029 174.900 -0.030 0.000 1.114 247 G CA 0.678 45.765 45.100 -0.022 0.000 0.757 247 G HN 0.720 nan 8.290 nan 0.000 0.559 248 S N 0.038 115.709 115.700 -0.048 0.000 2.603 248 S HA 0.323 4.793 4.470 0.001 0.000 0.220 248 S C 1.722 176.231 174.600 -0.151 0.000 0.967 248 S CA 0.494 58.696 58.200 0.003 0.000 0.920 248 S CB 0.265 63.580 63.200 0.191 0.000 0.773 248 S HN 0.548 nan 8.310 nan 0.000 0.529 249 A N 0.424 123.044 122.820 -0.333 0.000 2.606 249 A HA 0.292 4.613 4.320 0.001 0.000 0.290 249 A C 1.443 178.956 177.584 -0.119 0.000 1.174 249 A CA -0.384 51.438 52.037 -0.359 0.000 0.958 249 A CB 0.115 18.707 19.000 -0.678 0.000 1.194 249 A HN 0.202 nan 8.150 nan 0.000 0.526 250 Q N -1.280 118.502 119.800 -0.030 0.000 2.364 250 Q HA -0.139 4.202 4.340 0.001 0.000 0.209 250 Q C 0.609 176.671 176.000 0.104 0.000 0.977 250 Q CA 1.241 57.062 55.803 0.030 0.000 0.885 250 Q CB -0.129 28.637 28.738 0.047 0.000 0.941 250 Q HN 0.845 nan 8.270 nan 0.000 0.464 251 Y N -0.049 120.239 120.300 -0.021 0.000 2.507 251 Y HA 0.280 4.830 4.550 0.001 0.000 0.254 251 Y C 0.180 176.079 175.900 -0.001 0.000 1.171 251 Y CA -0.387 57.712 58.100 -0.003 0.000 1.238 251 Y CB 0.604 39.069 38.460 0.009 0.000 1.148 251 Y HN -0.122 nan 8.280 nan 0.000 0.525 252 I N 0.927 121.503 120.570 0.009 0.000 2.312 252 I HA 0.284 4.455 4.170 0.001 0.000 0.290 252 I C 0.006 176.083 176.117 -0.067 0.000 1.008 252 I CA -0.190 61.096 61.300 -0.023 0.000 1.226 252 I CB 1.340 39.344 38.000 0.006 0.000 1.371 252 I HN -0.068 nan 8.210 nan 0.000 0.468 253 T N 3.477 117.981 114.554 -0.085 0.000 2.923 253 T HA 0.545 4.896 4.350 0.001 0.000 0.311 253 T C 0.411 175.079 174.700 -0.054 0.000 1.183 253 T CA 0.320 62.378 62.100 -0.069 0.000 1.020 253 T CB 1.529 70.353 68.868 -0.074 0.000 1.165 253 T HN 0.929 nan 8.240 nan 0.000 0.482 254 G N 2.221 110.999 108.800 -0.037 0.000 2.148 254 G HA2 -0.203 3.758 3.960 0.001 0.000 0.254 254 G HA3 -0.203 3.758 3.960 0.001 0.000 0.254 254 G C 0.116 175.006 174.900 -0.016 0.000 0.981 254 G CA 0.433 45.518 45.100 -0.025 0.000 0.670 254 G HN 0.953 nan 8.290 nan 0.000 0.528 255 S N -0.295 115.399 115.700 -0.011 0.000 2.489 255 S HA 0.736 5.207 4.470 0.001 0.000 0.291 255 S C 0.160 174.763 174.600 0.004 0.000 1.151 255 S CA -0.452 57.751 58.200 0.006 0.000 1.082 255 S CB 1.520 64.738 63.200 0.030 0.000 1.019 255 S HN 0.374 nan 8.310 nan 0.000 0.492 256 I N 3.454 124.026 120.570 0.003 0.000 2.382 256 I HA 0.386 4.557 4.170 0.001 0.000 0.285 256 I C -0.707 175.414 176.117 0.006 0.000 1.007 256 I CA -0.357 60.941 61.300 -0.004 0.000 1.142 256 I CB 1.021 39.007 38.000 -0.024 0.000 1.289 256 I HN 0.443 nan 8.210 nan 0.000 0.453 257 I N 6.505 127.086 120.570 0.018 0.000 2.325 257 I HA 0.249 4.419 4.170 0.001 0.000 0.291 257 I C 0.266 176.384 176.117 0.002 0.000 1.019 257 I CA -0.667 60.647 61.300 0.022 0.000 1.302 257 I CB 0.660 38.692 38.000 0.053 0.000 1.401 257 I HN 0.455 nan 8.210 nan 0.000 0.485 258 K N 5.055 125.451 120.400 -0.007 0.000 2.298 258 K HA 0.339 4.659 4.320 0.001 0.000 0.280 258 K C -0.599 175.992 176.600 -0.016 0.000 1.032 258 K CA -0.267 56.011 56.287 -0.015 0.000 0.958 258 K CB 1.328 33.818 32.500 -0.016 0.000 0.978 258 K HN 0.371 nan 8.250 nan 0.000 0.472 259 V N 4.187 124.090 119.914 -0.020 0.000 2.260 259 V HA 0.053 4.174 4.120 0.001 0.000 0.263 259 V C -0.285 175.795 176.094 -0.024 0.000 1.036 259 V CA -0.442 61.845 62.300 -0.021 0.000 0.874 259 V CB 0.332 32.144 31.823 -0.018 0.000 1.116 259 V HN 0.896 nan 8.190 nan 0.000 0.454 260 D N 1.362 121.749 120.400 -0.022 0.000 2.539 260 D HA 0.142 4.783 4.640 0.001 0.000 0.232 260 D C 1.364 177.654 176.300 -0.016 0.000 1.256 260 D CA 0.356 54.343 54.000 -0.022 0.000 0.810 260 D CB 0.616 41.403 40.800 -0.022 0.000 1.090 260 D HN 0.565 nan 8.370 nan 0.000 0.519 261 G N 0.603 109.394 108.800 -0.016 0.000 2.296 261 G HA2 -0.095 3.866 3.960 0.001 0.000 0.282 261 G HA3 -0.095 3.866 3.960 0.001 0.000 0.282 261 G C 1.285 176.178 174.900 -0.012 0.000 1.014 261 G CA 0.873 45.965 45.100 -0.013 0.000 0.812 261 G HN 1.453 nan 8.290 nan 0.000 0.508 262 G N -1.908 106.885 108.800 -0.012 0.000 2.176 262 G HA2 -0.190 3.771 3.960 0.001 0.000 0.253 262 G HA3 -0.190 3.771 3.960 0.001 0.000 0.253 262 G C 1.202 176.097 174.900 -0.009 0.000 0.979 262 G CA 1.005 46.098 45.100 -0.011 0.000 0.641 262 G HN 1.508 nan 8.290 nan 0.000 0.530 263 L N 2.321 123.541 121.223 -0.006 0.000 2.021 263 L HA -0.074 4.267 4.340 0.001 0.000 0.215 263 L C 2.991 179.864 176.870 0.003 0.000 1.074 263 L CA 3.520 58.361 54.840 0.001 0.000 0.760 263 L CB -0.723 41.340 42.059 0.006 0.000 0.889 263 L HN 0.858 nan 8.230 nan 0.000 0.433 264 S N -1.549 114.151 115.700 0.001 0.000 2.500 264 S HA -0.120 4.351 4.470 0.001 0.000 0.239 264 S C 1.792 176.400 174.600 0.013 0.000 0.989 264 S CA 1.139 59.343 58.200 0.007 0.000 0.951 264 S CB -0.812 62.389 63.200 0.001 0.000 0.759 264 S HN 0.537 nan 8.310 nan 0.000 0.523 265 L N 1.281 122.507 121.223 0.005 0.000 2.558 265 L HA 0.234 4.575 4.340 0.001 0.000 0.225 265 L C 0.004 176.872 176.870 -0.003 0.000 1.128 265 L CA -0.131 54.714 54.840 0.008 0.000 0.868 265 L CB -0.192 41.869 42.059 0.003 0.000 1.006 265 L HN 0.178 nan 8.230 nan 0.000 0.454 266 V N 0.696 120.595 119.914 -0.025 0.000 2.408 266 V HA 0.057 4.178 4.120 0.001 0.000 0.267 266 V C 0.236 176.296 176.094 -0.057 0.000 1.047 266 V CA -0.845 61.397 62.300 -0.097 0.000 0.937 266 V CB 0.117 31.884 31.823 -0.094 0.000 0.999 266 V HN 0.373 nan 8.190 nan 0.000 0.472 267 H N 3.521 122.606 119.070 0.024 0.000 2.745 267 H HA 0.628 5.185 4.556 0.002 0.000 0.373 267 H C 0.549 175.894 175.328 0.028 0.000 1.226 267 H CA 0.071 56.135 56.048 0.026 0.000 1.435 267 H CB 0.276 30.050 29.762 0.020 0.000 1.461 267 H HN 0.776 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.969 122.820 0.249 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.138 52.037 0.168 0.000 0.836 268 A CB 0.000 19.074 19.000 0.123 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486