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 1z7d_1_B DATA FIRST_RESID 7 DATA SEQUENCE KTPEDYINNE LKYGAHNYDP IPVVLKRAKG VFVYDVNDKR YYDFLSAYSS DATA SEQUENCE VNQGHCHPNI LNAMINQAKN LTICSRAFFS VPLGICERYL TNLLGYDKVL DATA SEQUENCE MMNTGAEANE TAYKLCRKWG YEVKKIPENM AKIVVCKNNX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXFSKV PYDDLEALEE ELKDPNVCAF IVEPIQGEAG DATA SEQUENCE VIVPSDNYLQ GVYDICKKYN VLFVADEVQT GLGRTGKLLC VHHYNVKPDV DATA SEQUENCE ILLGKALSGG HYPISAVLAN DDIMLVIKPG EHGSTYGGNP LAASICVEAL DATA SEQUENCE NVLINEKLCE NAEKLGGPFL ENLKRELKDS KIVRDVRGKG LLCAIEFKNE DATA SEQUENCE LVNVLDICLK LKENGLITRD VHDKTIRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFD 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.616 176.600 0.026 0.000 0.988 7 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 7 K CB 0.000 32.306 32.500 -0.323 0.000 1.064 8 T N 1.496 116.051 114.554 0.001 0.000 2.881 8 T HA 0.365 4.715 4.350 0.000 0.000 0.278 8 T C -1.622 173.181 174.700 0.173 0.000 0.982 8 T CA -1.939 60.212 62.100 0.084 0.000 0.989 8 T CB 0.946 69.834 68.868 0.033 0.000 1.058 8 T HN 0.082 nan 8.240 nan 0.000 0.529 9 P HA -0.109 nan 4.420 nan 0.000 0.215 9 P C 1.078 178.464 177.300 0.143 0.000 1.163 9 P CA 1.348 64.552 63.100 0.173 0.000 0.894 9 P CB 0.109 31.867 31.700 0.096 0.000 0.791 10 E N -0.525 119.721 120.200 0.077 0.000 2.130 10 E HA -0.197 4.153 4.350 0.000 0.000 0.196 10 E C 1.764 178.379 176.600 0.025 0.000 0.998 10 E CA 1.403 57.828 56.400 0.042 0.000 0.806 10 E CB -1.112 28.601 29.700 0.021 0.000 0.738 10 E HN 0.298 nan 8.360 nan 0.000 0.459 11 D N -0.521 119.874 120.400 -0.010 0.000 2.104 11 D HA -0.166 4.474 4.640 0.000 0.000 0.194 11 D C 1.795 178.030 176.300 -0.108 0.000 0.994 11 D CA 1.122 55.061 54.000 -0.102 0.000 0.830 11 D CB -0.386 40.272 40.800 -0.236 0.000 0.959 11 D HN 0.301 nan 8.370 nan 0.000 0.452 12 Y N 0.489 120.801 120.300 0.021 0.000 2.200 12 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 12 Y C 2.437 178.350 175.900 0.021 0.000 1.137 12 Y CA 0.537 58.651 58.100 0.023 0.000 1.163 12 Y CB -0.200 38.268 38.460 0.013 0.000 0.988 12 Y HN -0.041 nan 8.280 nan 0.000 0.518 13 I N 0.086 120.752 120.570 0.161 0.000 2.142 13 I HA -0.355 3.815 4.170 0.000 0.000 0.240 13 I C 1.830 177.973 176.117 0.042 0.000 1.078 13 I CA 1.404 62.751 61.300 0.079 0.000 1.343 13 I CB -0.462 37.565 38.000 0.046 0.000 1.046 13 I HN 0.267 nan 8.210 nan 0.000 0.405 14 N N 0.960 119.675 118.700 0.026 0.000 2.166 14 N HA -0.219 4.521 4.740 0.000 0.000 0.186 14 N C 1.592 177.113 175.510 0.019 0.000 1.019 14 N CA 1.482 54.534 53.050 0.003 0.000 0.856 14 N CB -0.820 37.662 38.487 -0.009 0.000 0.993 14 N HN 0.390 nan 8.380 nan 0.000 0.426 15 N N 1.135 119.871 118.700 0.060 0.000 2.120 15 N HA -0.130 4.610 4.740 0.000 0.000 0.188 15 N C 1.377 177.003 175.510 0.194 0.000 1.024 15 N CA 1.206 54.342 53.050 0.143 0.000 0.852 15 N CB 0.041 38.617 38.487 0.149 0.000 1.003 15 N HN 0.300 nan 8.380 nan 0.000 0.424 16 E N -0.211 120.078 120.200 0.149 0.000 2.106 16 E HA -0.128 4.222 4.350 0.000 0.000 0.192 16 E C 1.972 178.635 176.600 0.105 0.000 0.984 16 E CA 0.828 57.312 56.400 0.140 0.000 0.806 16 E CB -0.112 29.650 29.700 0.104 0.000 0.750 16 E HN 0.444 nan 8.360 nan 0.000 0.458 17 L N 0.837 122.079 121.223 0.031 0.000 2.131 17 L HA -0.199 4.141 4.340 0.000 0.000 0.210 17 L C 2.575 179.523 176.870 0.130 0.000 1.092 17 L CA 1.160 55.998 54.840 -0.003 0.000 0.759 17 L CB -0.245 41.743 42.059 -0.118 0.000 0.903 17 L HN 0.032 nan 8.230 nan 0.000 0.435 18 K N -0.585 119.799 120.400 -0.028 0.000 2.076 18 K HA -0.135 4.185 4.320 0.000 0.000 0.204 18 K C 1.605 178.036 176.600 -0.283 0.000 1.051 18 K CA 1.342 57.482 56.287 -0.245 0.000 0.949 18 K CB 0.043 32.211 32.500 -0.553 0.000 0.726 18 K HN 0.175 nan 8.250 nan 0.000 0.443 19 Y N -0.681 119.664 120.300 0.075 0.000 2.458 19 Y HA 0.324 4.874 4.550 0.000 0.000 0.256 19 Y C 0.757 176.696 175.900 0.066 0.000 1.159 19 Y CA -0.162 57.972 58.100 0.057 0.000 1.261 19 Y CB 1.211 39.697 38.460 0.042 0.000 1.119 19 Y HN 0.006 nan 8.280 nan 0.000 0.524 20 G N -0.072 108.853 108.800 0.208 0.000 2.482 20 G HA2 0.616 4.576 3.960 0.000 0.000 0.317 20 G HA3 0.616 4.576 3.960 0.000 0.000 0.317 20 G C -0.699 174.318 174.900 0.194 0.000 1.241 20 G CA -0.598 44.608 45.100 0.177 0.000 0.967 20 G HN 0.219 nan 8.290 nan 0.000 0.482 21 A N 0.683 123.584 122.820 0.134 0.000 2.555 21 A HA 0.272 4.592 4.320 0.000 0.000 0.233 21 A C 0.178 177.920 177.584 0.262 0.000 1.060 21 A CA 0.041 52.143 52.037 0.108 0.000 0.759 21 A CB -0.038 18.995 19.000 0.055 0.000 0.995 21 A HN 0.714 nan 8.150 nan 0.000 0.506 22 H N 2.182 121.259 119.070 0.012 0.000 2.794 22 H HA 0.078 4.634 4.556 0.000 0.000 0.256 22 H C 0.901 176.212 175.328 -0.027 0.000 1.637 22 H CA 0.048 56.102 56.048 0.010 0.000 1.222 22 H CB -0.396 29.364 29.762 -0.002 0.000 1.545 22 H HN 0.751 nan 8.280 nan 0.000 0.518 23 N N -0.266 118.469 118.700 0.059 0.000 2.463 23 N HA -0.090 4.650 4.740 0.000 0.000 0.181 23 N C -0.356 174.904 175.510 -0.418 0.000 1.078 23 N CA 0.295 53.240 53.050 -0.176 0.000 0.902 23 N CB 0.265 38.608 38.487 -0.240 0.000 0.970 23 N HN 0.244 nan 8.380 nan 0.000 0.451 24 Y N -0.621 119.697 120.300 0.030 0.000 2.576 24 Y HA 0.425 4.975 4.550 0.000 0.000 0.346 24 Y C -0.697 175.201 175.900 -0.004 0.000 1.018 24 Y CA -1.393 56.713 58.100 0.010 0.000 1.050 24 Y CB 1.753 40.218 38.460 0.009 0.000 1.280 24 Y HN -0.187 nan 8.280 nan 0.000 0.474 25 D N 2.046 122.550 120.400 0.174 0.000 2.513 25 D HA 0.384 5.025 4.640 0.000 0.000 0.295 25 D C -2.723 173.620 176.300 0.072 0.000 1.202 25 D CA -1.718 52.329 54.000 0.079 0.000 0.849 25 D CB 0.386 41.211 40.800 0.042 0.000 1.116 25 D HN 0.221 nan 8.370 nan 0.000 0.502 26 P HA 0.243 nan 4.420 nan 0.000 0.272 26 P C 0.190 177.490 177.300 -0.001 0.000 1.240 26 P CA -0.696 62.418 63.100 0.022 0.000 0.791 26 P CB 0.738 32.431 31.700 -0.012 0.000 0.978 27 I N 2.833 123.393 120.570 -0.017 0.000 2.752 27 I HA -0.021 4.149 4.170 0.000 0.000 0.289 27 I C -1.609 174.480 176.117 -0.045 0.000 1.197 27 I CA -1.799 59.481 61.300 -0.033 0.000 1.432 27 I CB -0.519 37.450 38.000 -0.052 0.000 1.359 27 I HN 0.269 nan 8.210 nan 0.000 0.571 28 P HA 0.163 nan 4.420 nan 0.000 0.230 28 P C -0.715 176.559 177.300 -0.045 0.000 1.791 28 P CA 0.042 63.125 63.100 -0.027 0.000 1.020 28 P CB -0.073 31.622 31.700 -0.008 0.000 1.977 29 V N 1.815 121.674 119.914 -0.091 0.000 2.540 29 V HA 0.344 4.464 4.120 0.000 0.000 0.302 29 V C 0.223 176.244 176.094 -0.122 0.000 1.035 29 V CA -0.934 61.280 62.300 -0.144 0.000 0.873 29 V CB 2.558 34.184 31.823 -0.329 0.000 0.992 29 V HN -0.035 nan 8.190 nan 0.000 0.428 30 V N 5.725 125.586 119.914 -0.089 0.000 2.334 30 V HA 0.406 4.526 4.120 0.000 0.000 0.281 30 V C -0.349 175.663 176.094 -0.136 0.000 1.016 30 V CA -0.493 61.740 62.300 -0.112 0.000 0.832 30 V CB 1.283 33.049 31.823 -0.095 0.000 0.999 30 V HN 0.537 nan 8.190 nan 0.000 0.439 31 L N 5.705 126.840 121.223 -0.148 0.000 2.334 31 L HA 0.523 4.863 4.340 0.000 0.000 0.277 31 L C 0.901 177.695 176.870 -0.128 0.000 1.075 31 L CA 0.195 54.965 54.840 -0.116 0.000 0.804 31 L CB 1.460 43.446 42.059 -0.122 0.000 1.174 31 L HN 0.836 nan 8.230 nan 0.000 0.438 32 K N 1.278 121.633 120.400 -0.075 0.000 2.502 32 K HA 0.331 4.651 4.320 0.000 0.000 0.211 32 K C 0.566 177.141 176.600 -0.041 0.000 1.259 32 K CA -0.350 55.887 56.287 -0.083 0.000 0.983 32 K CB 1.215 33.661 32.500 -0.090 0.000 1.054 32 K HN 0.392 nan 8.250 nan 0.000 0.572 33 R N 0.162 120.671 120.500 0.015 0.000 2.680 33 R HA 0.686 5.026 4.340 0.000 0.000 0.269 33 R C -2.023 174.352 176.300 0.125 0.000 1.026 33 R CA -0.596 55.526 56.100 0.037 0.000 0.889 33 R CB 2.499 32.785 30.300 -0.023 0.000 1.241 33 R HN 0.226 nan 8.270 nan 0.000 0.463 34 A N 2.357 125.222 122.820 0.074 0.000 2.589 34 A HA 0.678 4.998 4.320 0.000 0.000 0.296 34 A C -1.828 175.837 177.584 0.136 0.000 1.062 34 A CA -0.599 51.450 52.037 0.020 0.000 0.686 34 A CB 2.078 20.774 19.000 -0.508 0.000 1.282 34 A HN 0.451 nan 8.150 nan 0.000 0.404 35 K N 0.753 121.300 120.400 0.244 0.000 2.588 35 K HA 0.587 4.908 4.320 0.000 0.000 0.250 35 K C 0.652 177.385 176.600 0.222 0.000 0.972 35 K CA 0.943 57.371 56.287 0.234 0.000 0.821 35 K CB 1.219 33.846 32.500 0.211 0.000 1.249 35 K HN 2.384 nan 8.250 nan 0.000 0.442 36 G N 1.615 110.513 108.800 0.163 0.000 2.646 36 G HA2 -0.365 3.595 3.960 0.000 0.000 0.324 36 G HA3 -0.365 3.595 3.960 0.000 0.000 0.324 36 G C 0.688 175.619 174.900 0.053 0.000 1.195 36 G CA 0.423 45.565 45.100 0.071 0.000 0.976 36 G HN 0.671 nan 8.290 nan 0.000 0.546 37 V N 1.220 121.045 119.914 -0.148 0.000 3.506 37 V HA 0.468 4.589 4.120 0.000 0.000 0.263 37 V C 0.533 176.443 176.094 -0.307 0.000 1.203 37 V CA 0.819 62.946 62.300 -0.287 0.000 1.133 37 V CB -0.347 31.180 31.823 -0.493 0.000 0.802 37 V HN 0.323 nan 8.190 nan 0.000 0.459 38 F N -0.428 119.514 119.950 -0.013 0.000 2.522 38 F HA 0.644 5.172 4.527 0.000 0.000 0.324 38 F C -0.064 175.577 175.800 -0.265 0.000 1.077 38 F CA -1.127 56.733 58.000 -0.233 0.000 0.944 38 F CB 1.887 40.652 39.000 -0.391 0.000 1.175 38 F HN -0.155 nan 8.300 nan 0.000 0.468 39 V N -0.219 119.598 119.914 -0.162 0.000 2.960 39 V HA 0.638 4.759 4.120 0.000 0.000 0.315 39 V C -1.738 174.124 176.094 -0.387 0.000 1.087 39 V CA -1.119 61.051 62.300 -0.217 0.000 0.982 39 V CB 1.941 33.661 31.823 -0.172 0.000 1.039 39 V HN 0.623 nan 8.190 nan 0.000 0.437 40 Y N 1.233 121.547 120.300 0.023 0.000 2.406 40 Y HA 0.637 5.187 4.550 0.000 0.000 0.340 40 Y C -0.071 175.856 175.900 0.046 0.000 0.975 40 Y CA -0.929 57.199 58.100 0.047 0.000 1.056 40 Y CB 1.529 39.973 38.460 -0.028 0.000 1.210 40 Y HN 0.979 nan 8.280 nan 0.000 0.448 41 D N 0.153 120.702 120.400 0.248 0.000 2.451 41 D HA 0.139 4.780 4.640 0.000 0.000 0.259 41 D C 1.153 177.506 176.300 0.090 0.000 1.201 41 D CA -0.565 53.521 54.000 0.143 0.000 1.028 41 D CB 0.683 41.599 40.800 0.193 0.000 1.095 41 D HN 0.349 nan 8.370 nan 0.000 0.539 42 V N -2.138 117.799 119.914 0.038 0.000 2.867 42 V HA -0.108 4.012 4.120 0.000 0.000 0.260 42 V C 0.941 177.079 176.094 0.073 0.000 1.099 42 V CA 1.275 63.600 62.300 0.042 0.000 1.122 42 V CB -0.959 30.903 31.823 0.064 0.000 0.708 42 V HN 0.422 nan 8.190 nan 0.000 0.490 43 N N 0.056 118.803 118.700 0.079 0.000 2.270 43 N HA 0.081 4.821 4.740 0.000 0.000 0.198 43 N C 0.246 175.782 175.510 0.044 0.000 1.117 43 N CA 0.774 53.860 53.050 0.060 0.000 0.845 43 N CB -0.010 38.512 38.487 0.059 0.000 0.980 43 N HN 0.597 nan 8.380 nan 0.000 0.486 44 D N -0.262 120.175 120.400 0.062 0.000 3.076 44 D HA -0.194 4.447 4.640 0.000 0.000 0.218 44 D C 0.174 176.507 176.300 0.056 0.000 1.156 44 D CA 0.749 54.788 54.000 0.065 0.000 0.921 44 D CB -1.074 39.736 40.800 0.018 0.000 1.113 44 D HN 0.382 nan 8.370 nan 0.000 0.418 45 K N 0.987 121.399 120.400 0.019 0.000 2.326 45 K HA 0.246 4.566 4.320 0.000 0.000 0.275 45 K C 0.309 176.759 176.600 -0.250 0.000 1.018 45 K CA -0.292 55.900 56.287 -0.157 0.000 0.962 45 K CB 0.958 33.298 32.500 -0.267 0.000 0.953 45 K HN 0.009 nan 8.250 nan 0.000 0.475 46 R N 3.229 123.450 120.500 -0.466 0.000 2.407 46 R HA 0.266 4.606 4.340 0.000 0.000 0.303 46 R C -1.460 174.455 176.300 -0.642 0.000 0.981 46 R CA -0.462 55.269 56.100 -0.615 0.000 0.905 46 R CB 0.620 30.520 30.300 -0.666 0.000 1.099 46 R HN 0.537 nan 8.270 nan 0.000 0.459 47 Y N 2.292 122.407 120.300 -0.308 0.000 2.477 47 Y HA 0.289 4.839 4.550 0.000 0.000 0.347 47 Y C -0.825 175.106 175.900 0.051 0.000 0.981 47 Y CA -0.903 57.153 58.100 -0.075 0.000 1.033 47 Y CB 1.263 39.700 38.460 -0.037 0.000 1.245 47 Y HN 0.448 nan 8.280 nan 0.000 0.455 48 Y N 1.545 122.054 120.300 0.349 0.000 2.442 48 Y HA 0.068 4.619 4.550 0.000 0.000 0.330 48 Y C 0.509 176.590 175.900 0.303 0.000 1.129 48 Y CA 0.039 58.340 58.100 0.335 0.000 1.365 48 Y CB 0.419 39.066 38.460 0.312 0.000 1.233 48 Y HN 0.489 nan 8.280 nan 0.000 0.529 49 D N 3.383 123.999 120.400 0.360 0.000 2.365 49 D HA 0.066 4.706 4.640 0.000 0.000 0.237 49 D C -0.636 175.840 176.300 0.294 0.000 1.190 49 D CA 0.014 54.177 54.000 0.272 0.000 0.867 49 D CB 0.085 41.029 40.800 0.239 0.000 1.050 49 D HN 0.376 nan 8.370 nan 0.000 0.491 50 F N 3.494 123.467 119.950 0.039 0.000 2.684 50 F HA 0.200 4.727 4.527 0.000 0.000 0.298 50 F C 1.185 176.949 175.800 -0.059 0.000 1.120 50 F CA -0.265 57.733 58.000 -0.005 0.000 1.332 50 F CB 0.404 39.415 39.000 0.018 0.000 0.986 50 F HN 0.352 nan 8.300 nan 0.000 0.524 51 L N -1.113 120.104 121.223 -0.011 0.000 2.577 51 L HA 0.273 4.614 4.340 0.000 0.000 0.225 51 L C 1.283 178.033 176.870 -0.199 0.000 1.053 51 L CA 0.806 55.539 54.840 -0.177 0.000 0.866 51 L CB 0.005 41.900 42.059 -0.273 0.000 1.132 51 L HN -0.054 nan 8.230 nan 0.000 0.486 52 S N 0.799 116.424 115.700 -0.124 0.000 3.641 52 S HA -0.201 4.269 4.470 0.000 0.000 0.346 52 S C 0.822 175.349 174.600 -0.122 0.000 1.074 52 S CA 0.911 59.021 58.200 -0.149 0.000 1.026 52 S CB -2.064 61.035 63.200 -0.168 0.000 0.908 52 S HN 1.321 nan 8.310 nan 0.000 0.479 53 A N -0.690 122.080 122.820 -0.083 0.000 2.596 53 A HA -0.232 4.088 4.320 0.000 0.000 0.300 53 A C 0.567 178.226 177.584 0.125 0.000 1.495 53 A CA 1.568 53.614 52.037 0.014 0.000 0.769 53 A CB -2.245 16.774 19.000 0.033 0.000 1.047 53 A HN 1.851 nan 8.150 nan 0.000 0.436 54 Y N -2.475 117.810 120.300 -0.025 0.000 3.305 54 Y HA -0.212 4.338 4.550 0.000 0.000 0.212 54 Y C 1.333 177.215 175.900 -0.030 0.000 1.248 54 Y CA 1.501 59.588 58.100 -0.021 0.000 1.359 54 Y CB -2.231 36.221 38.460 -0.013 0.000 1.407 54 Y HN 1.463 nan 8.280 nan 0.000 0.572 55 S N -3.846 111.873 115.700 0.032 0.000 2.765 55 S HA -0.307 4.163 4.470 0.000 0.000 0.266 55 S C 1.504 176.099 174.600 -0.009 0.000 1.302 55 S CA 0.919 59.117 58.200 -0.003 0.000 1.274 55 S CB -1.431 61.779 63.200 0.017 0.000 1.559 55 S HN 0.623 nan 8.310 nan 0.000 0.658 56 S N 0.619 116.323 115.700 0.007 0.000 2.400 56 S HA -0.093 4.377 4.470 0.000 0.000 0.232 56 S C 1.457 176.033 174.600 -0.039 0.000 1.025 56 S CA 1.557 59.756 58.200 -0.001 0.000 0.993 56 S CB -0.135 63.073 63.200 0.014 0.000 0.808 56 S HN 1.173 nan 8.310 nan 0.000 0.478 57 V N 0.101 119.947 119.914 -0.113 0.000 2.908 57 V HA 0.419 4.540 4.120 0.000 0.000 0.369 57 V C 0.663 176.666 176.094 -0.152 0.000 1.259 57 V CA -0.507 61.684 62.300 -0.182 0.000 1.406 57 V CB -0.463 31.072 31.823 -0.480 0.000 1.475 57 V HN 0.078 nan 8.190 nan 0.000 0.587 58 N N 1.975 120.621 118.700 -0.090 0.000 2.137 58 N HA -0.217 4.523 4.740 0.000 0.000 0.190 58 N C 1.543 177.021 175.510 -0.054 0.000 1.017 58 N CA 2.033 55.038 53.050 -0.074 0.000 0.859 58 N CB -0.298 38.161 38.487 -0.047 0.000 1.002 58 N HN 0.711 nan 8.380 nan 0.000 0.428 59 Q N -0.233 119.551 119.800 -0.026 0.000 2.482 59 Q HA 0.302 4.642 4.340 0.000 0.000 0.209 59 Q C 0.525 176.577 176.000 0.087 0.000 0.961 59 Q CA 0.436 56.255 55.803 0.027 0.000 0.945 59 Q CB 0.019 28.758 28.738 0.002 0.000 1.012 59 Q HN 0.380 nan 8.270 nan 0.000 0.515 60 G N 0.030 108.828 108.800 -0.003 0.000 2.692 60 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 60 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 60 G C -1.121 173.790 174.900 0.019 0.000 1.243 60 G CA -0.973 44.125 45.100 -0.003 0.000 0.782 60 G HN 0.254 nan 8.290 nan 0.000 0.625 61 H N -0.378 118.726 119.070 0.057 0.000 2.848 61 H HA 0.203 4.759 4.556 0.000 0.000 0.341 61 H C 1.622 177.014 175.328 0.107 0.000 1.060 61 H CA 1.262 57.353 56.048 0.072 0.000 1.444 61 H CB 0.452 30.247 29.762 0.055 0.000 1.446 61 H HN 1.292 nan 8.280 nan 0.000 0.583 62 C N 2.875 122.335 119.300 0.267 0.000 4.268 62 C HA -0.191 4.269 4.460 0.000 0.000 0.299 62 C C 1.094 176.236 174.990 0.253 0.000 1.429 62 C CA 0.102 59.269 59.018 0.249 0.000 2.018 62 C CB -3.051 24.778 27.740 0.147 0.000 1.277 62 C HN 0.786 nan 8.230 nan 0.000 0.767 63 H N 1.572 120.763 119.070 0.202 0.000 3.157 63 H HA 0.064 4.620 4.556 0.000 0.000 0.299 63 H C -0.990 174.374 175.328 0.060 0.000 0.961 63 H CA -0.319 55.787 56.048 0.096 0.000 1.428 63 H CB 0.924 30.711 29.762 0.042 0.000 1.459 63 H HN 0.264 nan 8.280 nan 0.000 0.566 64 P HA -0.125 nan 4.420 nan 0.000 0.218 64 P C 1.060 178.454 177.300 0.156 0.000 1.149 64 P CA 0.985 64.155 63.100 0.117 0.000 0.817 64 P CB 0.515 32.229 31.700 0.024 0.000 0.785 65 N N -0.478 118.400 118.700 0.297 0.000 2.142 65 N HA -0.086 4.654 4.740 0.000 0.000 0.186 65 N C 1.737 177.227 175.510 -0.033 0.000 1.023 65 N CA 1.041 54.153 53.050 0.104 0.000 0.852 65 N CB -0.877 37.640 38.487 0.051 0.000 0.998 65 N HN 0.206 nan 8.380 nan 0.000 0.424 66 I N 0.122 120.634 120.570 -0.097 0.000 2.202 66 I HA -0.196 3.974 4.170 0.000 0.000 0.242 66 I C 2.124 178.060 176.117 -0.302 0.000 1.091 66 I CA 0.523 61.641 61.300 -0.302 0.000 1.368 66 I CB -0.261 37.430 38.000 -0.516 0.000 1.058 66 I HN 0.054 nan 8.210 nan 0.000 0.410 67 L N 1.405 122.538 121.223 -0.150 0.000 2.043 67 L HA -0.264 4.076 4.340 0.000 0.000 0.212 67 L C 2.198 179.075 176.870 0.011 0.000 1.075 67 L CA 1.987 56.845 54.840 0.030 0.000 0.752 67 L CB -0.840 41.304 42.059 0.141 0.000 0.891 67 L HN 0.231 nan 8.230 nan 0.000 0.432 68 N N -0.122 118.578 118.700 0.000 0.000 2.120 68 N HA -0.138 4.603 4.740 0.000 0.000 0.188 68 N C 1.826 177.323 175.510 -0.021 0.000 1.024 68 N CA 1.588 54.638 53.050 -0.001 0.000 0.852 68 N CB -0.505 37.985 38.487 0.005 0.000 1.003 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 A N 1.288 124.076 122.820 -0.053 0.000 1.902 69 A HA -0.113 4.207 4.320 0.000 0.000 0.217 69 A C 2.273 179.826 177.584 -0.053 0.000 1.181 69 A CA 1.301 53.297 52.037 -0.068 0.000 0.623 69 A CB -0.541 18.393 19.000 -0.109 0.000 0.818 69 A HN 0.288 nan 8.150 nan 0.000 0.443 70 M N -0.454 119.120 119.600 -0.044 0.000 2.065 70 M HA -0.154 4.327 4.480 0.000 0.000 0.259 70 M C 2.025 178.339 176.300 0.023 0.000 1.069 70 M CA 2.000 57.302 55.300 0.004 0.000 1.110 70 M CB -0.338 32.303 32.600 0.068 0.000 1.328 70 M HN 0.439 nan 8.290 nan 0.000 0.405 71 I N 0.654 121.240 120.570 0.026 0.000 2.179 71 I HA -0.352 3.818 4.170 0.000 0.000 0.242 71 I C 1.962 178.087 176.117 0.014 0.000 1.088 71 I CA 1.193 62.510 61.300 0.028 0.000 1.357 71 I CB -0.739 37.278 38.000 0.028 0.000 1.051 71 I HN 0.387 nan 8.210 nan 0.000 0.409 72 N N 0.337 119.037 118.700 0.000 0.000 2.120 72 N HA -0.228 4.513 4.740 0.000 0.000 0.188 72 N C 1.834 177.339 175.510 -0.008 0.000 1.024 72 N CA 1.163 54.210 53.050 -0.006 0.000 0.852 72 N CB -0.335 38.143 38.487 -0.015 0.000 1.003 72 N HN 0.315 nan 8.380 nan 0.000 0.424 73 Q N 0.853 120.644 119.800 -0.014 0.000 2.016 73 Q HA 0.137 4.478 4.340 0.000 0.000 0.200 73 Q C 1.817 177.818 176.000 0.002 0.000 0.978 73 Q CA 1.769 57.563 55.803 -0.015 0.000 0.833 73 Q CB -0.638 28.079 28.738 -0.034 0.000 0.895 73 Q HN 0.312 nan 8.270 nan 0.000 0.427 74 A N 0.361 123.190 122.820 0.015 0.000 2.019 74 A HA -0.177 4.143 4.320 0.000 0.000 0.219 74 A C 1.977 179.579 177.584 0.030 0.000 1.164 74 A CA 1.502 53.559 52.037 0.033 0.000 0.644 74 A CB -0.464 18.568 19.000 0.054 0.000 0.805 74 A HN 0.368 nan 8.150 nan 0.000 0.449 75 K N -0.571 119.842 120.400 0.021 0.000 2.147 75 K HA -0.128 4.192 4.320 0.000 0.000 0.205 75 K C 1.320 177.928 176.600 0.013 0.000 1.049 75 K CA 1.416 57.714 56.287 0.017 0.000 0.936 75 K CB -0.064 32.443 32.500 0.012 0.000 0.722 75 K HN 0.469 nan 8.250 nan 0.000 0.446 76 N N -0.583 118.123 118.700 0.011 0.000 2.420 76 N HA 0.100 4.840 4.740 0.000 0.000 0.185 76 N C 0.016 175.532 175.510 0.010 0.000 1.033 76 N CA 0.460 53.514 53.050 0.007 0.000 0.879 76 N CB 0.732 39.220 38.487 0.002 0.000 1.071 76 N HN 0.013 nan 8.380 nan 0.000 0.437 77 L N 0.609 121.840 121.223 0.013 0.000 2.705 77 L HA 0.144 4.485 4.340 0.000 0.000 0.260 77 L C 0.219 177.102 176.870 0.023 0.000 0.921 77 L CA 0.051 54.902 54.840 0.018 0.000 0.948 77 L CB 1.866 43.933 42.059 0.014 0.000 1.427 77 L HN 0.148 nan 8.230 nan 0.000 0.432 78 T N 1.766 116.343 114.554 0.040 0.000 3.038 78 T HA 0.366 4.717 4.350 0.000 0.000 0.244 78 T C 0.476 175.213 174.700 0.061 0.000 1.016 78 T CA 0.049 62.187 62.100 0.062 0.000 1.098 78 T CB 0.880 69.813 68.868 0.109 0.000 0.954 78 T HN 0.381 nan 8.240 nan 0.000 0.469 79 I N 0.474 121.068 120.570 0.040 0.000 2.753 79 I HA 0.418 4.588 4.170 0.000 0.000 0.291 79 I C -0.421 175.699 176.117 0.004 0.000 1.425 79 I CA -1.077 60.219 61.300 -0.007 0.000 1.039 79 I CB 1.957 39.902 38.000 -0.091 0.000 1.349 79 I HN 0.395 nan 8.210 nan 0.000 0.430 80 C N 3.020 122.330 119.300 0.018 0.000 3.931 80 C HA 0.654 5.114 4.460 0.000 0.000 0.378 80 C C 0.673 175.727 174.990 0.106 0.000 1.554 80 C CA 0.114 59.199 59.018 0.112 0.000 1.926 80 C CB -1.005 26.847 27.740 0.187 0.000 2.837 80 C HN 1.400 nan 8.230 nan 0.000 0.701 81 S N 0.748 116.423 115.700 -0.041 0.000 3.656 81 S HA -0.123 4.348 4.470 0.000 0.000 0.764 81 S C -0.047 174.452 174.600 -0.169 0.000 1.134 81 S CA 0.130 58.251 58.200 -0.132 0.000 1.138 81 S CB -0.679 62.426 63.200 -0.159 0.000 0.596 81 S HN 0.656 nan 8.310 nan 0.000 0.459 82 R N 1.296 121.673 120.500 -0.204 0.000 2.320 82 R HA 0.354 4.694 4.340 0.000 0.000 0.211 82 R C 2.264 178.346 176.300 -0.364 0.000 0.931 82 R CA 0.825 56.776 56.100 -0.249 0.000 1.071 82 R CB -1.392 28.786 30.300 -0.204 0.000 1.025 82 R HN 0.890 nan 8.270 nan 0.000 0.495 83 A N 0.465 122.981 122.820 -0.506 0.000 2.067 83 A HA 0.018 4.338 4.320 0.000 0.000 0.219 83 A C 0.258 177.278 177.584 -0.940 0.000 1.158 83 A CA 0.997 52.564 52.037 -0.783 0.000 0.661 83 A CB -0.077 18.275 19.000 -1.079 0.000 0.801 83 A HN 0.118 nan 8.150 nan 0.000 0.452 84 F N -3.401 116.460 119.950 -0.148 0.000 2.664 84 F HA 0.687 5.214 4.527 0.000 0.000 0.329 84 F C -0.314 175.351 175.800 -0.226 0.000 1.090 84 F CA -1.974 55.951 58.000 -0.125 0.000 0.978 84 F CB 0.530 39.525 39.000 -0.009 0.000 1.378 84 F HN -0.077 nan 8.300 nan 0.000 0.495 85 F N 0.490 120.557 119.950 0.196 0.000 2.377 85 F HA 0.575 5.102 4.527 0.000 0.000 0.328 85 F C 0.487 176.338 175.800 0.085 0.000 1.094 85 F CA -0.458 57.600 58.000 0.098 0.000 1.093 85 F CB 1.595 40.634 39.000 0.065 0.000 1.214 85 F HN 0.418 nan 8.300 nan 0.000 0.518 86 S N 0.260 116.108 115.700 0.246 0.000 2.542 86 S HA 0.479 4.949 4.470 0.000 0.000 0.293 86 S C 0.223 174.894 174.600 0.118 0.000 1.089 86 S CA -0.821 57.465 58.200 0.143 0.000 0.961 86 S CB 1.561 64.810 63.200 0.082 0.000 1.062 86 S HN 0.357 nan 8.310 nan 0.000 0.483 87 V N 2.384 122.341 119.914 0.071 0.000 2.252 87 V HA -0.072 4.048 4.120 0.000 0.000 0.249 87 V C -0.734 175.379 176.094 0.032 0.000 1.056 87 V CA 2.034 64.359 62.300 0.042 0.000 1.022 87 V CB -1.777 30.058 31.823 0.020 0.000 0.641 87 V HN 0.759 nan 8.190 nan 0.000 0.445 88 P HA -0.124 nan 4.420 nan 0.000 0.220 88 P C 1.794 179.098 177.300 0.007 0.000 1.148 88 P CA 0.915 64.015 63.100 -0.001 0.000 0.803 88 P CB -0.048 31.639 31.700 -0.022 0.000 0.782 89 L N 0.028 121.268 121.223 0.028 0.000 2.017 89 L HA -0.023 4.318 4.340 0.000 0.000 0.208 89 L C 2.250 179.148 176.870 0.046 0.000 1.073 89 L CA 2.455 57.315 54.840 0.033 0.000 0.745 89 L CB -1.647 40.440 42.059 0.047 0.000 0.894 89 L HN -0.032 nan 8.230 nan 0.000 0.432 90 G N -0.511 108.327 108.800 0.063 0.000 2.432 90 G HA2 -0.214 3.747 3.960 0.000 0.000 0.219 90 G HA3 -0.214 3.747 3.960 0.000 0.000 0.219 90 G C 1.619 176.549 174.900 0.050 0.000 1.135 90 G CA 1.056 46.192 45.100 0.059 0.000 0.767 90 G HN 0.495 nan 8.290 nan 0.000 0.550 91 I N 0.110 120.703 120.570 0.039 0.000 2.179 91 I HA -0.197 3.973 4.170 0.000 0.000 0.242 91 I C 2.897 179.054 176.117 0.066 0.000 1.088 91 I CA 0.847 62.173 61.300 0.043 0.000 1.357 91 I CB -0.393 37.616 38.000 0.014 0.000 1.051 91 I HN 0.316 nan 8.210 nan 0.000 0.409 92 C N 1.329 120.650 119.300 0.036 0.000 2.429 92 C HA -0.158 4.302 4.460 0.000 0.000 0.277 92 C C 2.696 177.745 174.990 0.098 0.000 1.262 92 C CA 1.308 60.353 59.018 0.046 0.000 1.733 92 C CB -0.996 26.742 27.740 -0.003 0.000 2.010 92 C HN 0.472 nan 8.230 nan 0.000 0.483 93 E N -0.088 120.155 120.200 0.072 0.000 2.077 93 E HA -0.228 4.122 4.350 0.000 0.000 0.193 93 E C 2.488 179.135 176.600 0.078 0.000 0.989 93 E CA 1.178 57.619 56.400 0.068 0.000 0.800 93 E CB -0.335 29.397 29.700 0.054 0.000 0.746 93 E HN 0.626 nan 8.360 nan 0.000 0.452 94 R N 0.108 120.657 120.500 0.082 0.000 2.075 94 R HA -0.173 4.167 4.340 0.000 0.000 0.232 94 R C 2.227 178.576 176.300 0.081 0.000 1.126 94 R CA 1.160 57.301 56.100 0.069 0.000 0.963 94 R CB -0.337 29.999 30.300 0.060 0.000 0.858 94 R HN 0.224 nan 8.270 nan 0.000 0.435 95 Y N 1.348 121.650 120.300 0.004 0.000 2.081 95 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 95 Y C 2.125 178.029 175.900 0.008 0.000 1.163 95 Y CA 2.071 60.172 58.100 0.001 0.000 1.135 95 Y CB -0.363 38.093 38.460 -0.007 0.000 0.970 95 Y HN 0.053 nan 8.280 nan 0.000 0.498 96 L N -0.596 120.742 121.223 0.192 0.000 1.994 96 L HA -0.262 4.079 4.340 0.000 0.000 0.208 96 L C 2.652 179.544 176.870 0.036 0.000 1.071 96 L CA 2.183 57.086 54.840 0.105 0.000 0.745 96 L CB -0.945 41.179 42.059 0.109 0.000 0.892 96 L HN 0.461 nan 8.230 nan 0.000 0.431 97 T N -3.301 111.281 114.554 0.047 0.000 2.746 97 T HA -0.167 4.183 4.350 0.000 0.000 0.267 97 T C 1.683 176.393 174.700 0.017 0.000 1.039 97 T CA 1.466 63.600 62.100 0.058 0.000 1.142 97 T CB -0.461 68.442 68.868 0.059 0.000 0.866 97 T HN 0.217 nan 8.240 nan 0.000 0.444 98 N N 1.184 119.862 118.700 -0.036 0.000 2.188 98 N HA 0.098 4.838 4.740 0.000 0.000 0.184 98 N C 1.880 177.324 175.510 -0.110 0.000 1.018 98 N CA 0.638 53.642 53.050 -0.078 0.000 0.858 98 N CB -0.583 37.842 38.487 -0.103 0.000 0.989 98 N HN 0.342 nan 8.380 nan 0.000 0.426 99 L N 0.191 121.317 121.223 -0.163 0.000 2.017 99 L HA -0.057 4.284 4.340 0.000 0.000 0.208 99 L C 1.424 178.276 176.870 -0.029 0.000 1.073 99 L CA 1.219 55.966 54.840 -0.156 0.000 0.745 99 L CB -0.065 41.867 42.059 -0.211 0.000 0.894 99 L HN 0.153 nan 8.230 nan 0.000 0.432 100 L N -1.339 119.906 121.223 0.038 0.000 2.616 100 L HA 0.252 4.592 4.340 0.000 0.000 0.229 100 L C 1.058 178.002 176.870 0.123 0.000 1.110 100 L CA 0.480 55.404 54.840 0.140 0.000 0.884 100 L CB 0.181 42.357 42.059 0.196 0.000 1.115 100 L HN 0.407 nan 8.230 nan 0.000 0.481 101 G N -0.200 108.611 108.800 0.018 0.000 2.248 101 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 101 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 101 G C -0.453 174.245 174.900 -0.336 0.000 1.082 101 G CA -0.293 44.723 45.100 -0.140 0.000 0.863 101 G HN 0.252 nan 8.290 nan 0.000 0.495 102 Y N -1.068 119.223 120.300 -0.015 0.000 2.570 102 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 102 Y C 1.154 177.047 175.900 -0.012 0.000 1.014 102 Y CA -0.843 57.248 58.100 -0.015 0.000 1.063 102 Y CB 1.330 39.776 38.460 -0.024 0.000 1.272 102 Y HN 0.024 nan 8.280 nan 0.000 0.477 103 D N 0.668 121.156 120.400 0.146 0.000 2.117 103 D HA -0.037 4.604 4.640 0.000 0.000 0.198 103 D C -0.127 176.219 176.300 0.078 0.000 0.982 103 D CA 1.640 55.689 54.000 0.081 0.000 0.828 103 D CB 0.301 41.141 40.800 0.067 0.000 0.967 103 D HN 0.403 nan 8.370 nan 0.000 0.464 104 K N -0.416 120.037 120.400 0.088 0.000 2.508 104 K HA 0.546 4.866 4.320 0.000 0.000 0.260 104 K C -1.448 175.171 176.600 0.031 0.000 0.949 104 K CA -0.681 55.638 56.287 0.054 0.000 0.834 104 K CB 3.698 36.224 32.500 0.043 0.000 1.365 104 K HN -0.214 nan 8.250 nan 0.000 0.437 105 V N 2.893 122.818 119.914 0.019 0.000 2.962 105 V HA 0.538 4.659 4.120 0.000 0.000 0.313 105 V C -1.753 174.337 176.094 -0.007 0.000 1.099 105 V CA -0.918 61.378 62.300 -0.007 0.000 0.971 105 V CB 1.988 33.812 31.823 0.002 0.000 1.028 105 V HN 0.561 nan 8.190 nan 0.000 0.430 106 L N 6.811 128.019 121.223 -0.025 0.000 2.342 106 L HA 0.574 4.914 4.340 0.000 0.000 0.276 106 L C -0.794 176.062 176.870 -0.023 0.000 0.997 106 L CA -0.419 54.407 54.840 -0.023 0.000 0.838 106 L CB 1.664 43.704 42.059 -0.031 0.000 1.224 106 L HN 0.681 nan 8.230 nan 0.000 0.416 107 M N 5.483 125.077 119.600 -0.011 0.000 2.249 107 M HA 0.482 4.962 4.480 0.000 0.000 0.351 107 M C -0.021 176.281 176.300 0.003 0.000 1.180 107 M CA -0.046 55.252 55.300 -0.004 0.000 1.127 107 M CB 1.606 34.208 32.600 0.004 0.000 1.546 107 M HN 0.521 nan 8.290 nan 0.000 0.461 108 M N 1.507 121.114 119.600 0.012 0.000 3.163 108 M HA 0.382 4.862 4.480 0.000 0.000 0.287 108 M C 0.527 176.861 176.300 0.056 0.000 1.323 108 M CA -0.479 54.837 55.300 0.028 0.000 0.760 108 M CB 1.162 33.764 32.600 0.002 0.000 1.770 108 M HN 0.511 nan 8.290 nan 0.000 0.431 109 N N -0.032 118.705 118.700 0.062 0.000 2.508 109 N HA 0.060 4.800 4.740 0.000 0.000 0.186 109 N C 0.459 175.988 175.510 0.032 0.000 1.034 109 N CA 0.797 53.892 53.050 0.075 0.000 0.885 109 N CB 0.368 38.898 38.487 0.071 0.000 1.135 109 N HN 0.790 nan 8.380 nan 0.000 0.435 110 T N -2.944 111.613 114.554 0.006 0.000 2.942 110 T HA 0.560 4.910 4.350 0.000 0.000 0.289 110 T C 1.262 175.945 174.700 -0.028 0.000 1.044 110 T CA -0.559 61.532 62.100 -0.014 0.000 1.023 110 T CB 2.045 70.900 68.868 -0.022 0.000 1.123 110 T HN 0.064 nan 8.240 nan 0.000 0.512 111 G N 0.087 108.865 108.800 -0.037 0.000 2.432 111 G HA2 0.041 4.001 3.960 0.000 0.000 0.219 111 G HA3 0.041 4.001 3.960 0.000 0.000 0.219 111 G C 1.605 176.465 174.900 -0.067 0.000 1.135 111 G CA 0.690 45.759 45.100 -0.052 0.000 0.767 111 G HN 1.095 nan 8.290 nan 0.000 0.550 112 A N 0.589 123.376 122.820 -0.054 0.000 1.968 112 A HA 0.091 4.411 4.320 0.000 0.000 0.217 112 A C 2.106 179.648 177.584 -0.070 0.000 1.169 112 A CA 1.688 53.691 52.037 -0.057 0.000 0.638 112 A CB -0.252 18.730 19.000 -0.030 0.000 0.812 112 A HN 0.436 nan 8.150 nan 0.000 0.446 113 E N -0.216 119.952 120.200 -0.053 0.000 2.106 113 E HA -0.090 4.260 4.350 0.000 0.000 0.192 113 E C 2.282 178.830 176.600 -0.087 0.000 0.984 113 E CA 0.905 57.275 56.400 -0.049 0.000 0.806 113 E CB -0.225 29.463 29.700 -0.021 0.000 0.750 113 E HN 0.625 nan 8.360 nan 0.000 0.458 114 A N 1.518 124.279 122.820 -0.098 0.000 1.898 114 A HA -0.197 4.124 4.320 0.000 0.000 0.216 114 A C 1.838 179.294 177.584 -0.214 0.000 1.181 114 A CA 1.312 53.274 52.037 -0.125 0.000 0.620 114 A CB -0.411 18.528 19.000 -0.103 0.000 0.819 114 A HN 0.134 nan 8.150 nan 0.000 0.442 115 N N 0.276 118.812 118.700 -0.274 0.000 2.043 115 N HA -0.149 4.592 4.740 0.000 0.000 0.193 115 N C 1.616 176.560 175.510 -0.942 0.000 1.037 115 N CA 1.564 54.282 53.050 -0.554 0.000 0.851 115 N CB -0.446 37.795 38.487 -0.411 0.000 1.027 115 N HN 0.433 nan 8.380 nan 0.000 0.422 116 E N 0.306 120.201 120.200 -0.508 0.000 2.085 116 E HA -0.094 4.256 4.350 0.000 0.000 0.194 116 E C 1.910 178.428 176.600 -0.136 0.000 0.994 116 E CA 0.987 57.243 56.400 -0.240 0.000 0.801 116 E CB -0.627 29.058 29.700 -0.026 0.000 0.743 116 E HN 0.373 nan 8.360 nan 0.000 0.453 117 T N 1.133 115.604 114.554 -0.138 0.000 2.708 117 T HA -0.108 4.242 4.350 0.000 0.000 0.266 117 T C 1.919 176.572 174.700 -0.078 0.000 1.037 117 T CA 1.556 63.611 62.100 -0.074 0.000 1.146 117 T CB -0.226 68.599 68.868 -0.072 0.000 0.865 117 T HN 0.291 nan 8.240 nan 0.000 0.435 118 A N 0.463 123.186 122.820 -0.160 0.000 1.908 118 A HA -0.118 4.202 4.320 0.000 0.000 0.218 118 A C 2.029 179.620 177.584 0.012 0.000 1.181 118 A CA 1.514 53.481 52.037 -0.117 0.000 0.627 118 A CB -1.151 17.747 19.000 -0.171 0.000 0.818 118 A HN 0.716 nan 8.150 nan 0.000 0.445 119 Y N -0.217 120.105 120.300 0.036 0.000 2.165 119 Y HA -0.240 4.311 4.550 0.000 0.000 0.286 119 Y C 2.574 178.483 175.900 0.015 0.000 1.155 119 Y CA 1.452 59.575 58.100 0.039 0.000 1.164 119 Y CB -0.201 38.337 38.460 0.129 0.000 0.978 119 Y HN 0.238 nan 8.280 nan 0.000 0.513 120 K N -0.143 120.365 120.400 0.180 0.000 2.103 120 K HA -0.145 4.176 4.320 0.000 0.000 0.204 120 K C 1.922 178.582 176.600 0.100 0.000 1.052 120 K CA 0.970 57.334 56.287 0.128 0.000 0.945 120 K CB -0.231 32.332 32.500 0.105 0.000 0.722 120 K HN 0.152 nan 8.250 nan 0.000 0.443 121 L N 1.030 122.297 121.223 0.073 0.000 2.027 121 L HA -0.193 4.147 4.340 0.000 0.000 0.206 121 L C 2.022 178.951 176.870 0.098 0.000 1.074 121 L CA 1.735 56.617 54.840 0.070 0.000 0.745 121 L CB -0.594 41.478 42.059 0.021 0.000 0.898 121 L HN 0.174 nan 8.230 nan 0.000 0.433 122 C N -0.019 119.322 119.300 0.068 0.000 2.398 122 C HA -0.187 4.273 4.460 0.000 0.000 0.276 122 C C 2.833 177.879 174.990 0.093 0.000 1.222 122 C CA 1.325 60.385 59.018 0.070 0.000 1.746 122 C CB -1.218 26.547 27.740 0.041 0.000 2.039 122 C HN 0.525 nan 8.230 nan 0.000 0.470 123 R N 0.473 120.983 120.500 0.018 0.000 2.073 123 R HA -0.099 4.241 4.340 0.000 0.000 0.229 123 R C 2.300 178.507 176.300 -0.155 0.000 1.120 123 R CA 1.147 57.160 56.100 -0.145 0.000 0.967 123 R CB -0.298 29.953 30.300 -0.083 0.000 0.862 123 R HN 0.531 nan 8.270 nan 0.000 0.436 124 K N -0.075 120.376 120.400 0.084 0.000 2.097 124 K HA -0.193 4.127 4.320 0.000 0.000 0.205 124 K C 1.790 178.474 176.600 0.141 0.000 1.050 124 K CA 1.251 57.640 56.287 0.170 0.000 0.938 124 K CB -0.132 32.468 32.500 0.168 0.000 0.718 124 K HN 0.194 nan 8.250 nan 0.000 0.442 125 W N 0.899 122.185 121.300 -0.023 0.000 2.333 125 W HA -0.142 4.519 4.660 0.000 0.000 0.316 125 W C 1.801 178.287 176.519 -0.055 0.000 1.215 125 W CA 2.267 59.598 57.345 -0.022 0.000 1.278 125 W CB -0.851 28.597 29.460 -0.020 0.000 1.154 125 W HN 0.151 nan 8.180 nan 0.000 0.486 126 G N -0.131 108.717 108.800 0.079 0.000 2.574 126 G HA2 -0.404 3.556 3.960 0.000 0.000 0.220 126 G HA3 -0.404 3.556 3.960 0.000 0.000 0.220 126 G C 1.203 175.902 174.900 -0.336 0.000 1.173 126 G CA 1.702 46.669 45.100 -0.222 0.000 0.772 126 G HN 0.399 nan 8.290 nan 0.000 0.585 127 Y N 0.879 121.129 120.300 -0.083 0.000 2.220 127 Y HA 0.081 4.631 4.550 0.000 0.000 0.291 127 Y C 2.923 178.740 175.900 -0.138 0.000 1.129 127 Y CA 1.103 59.148 58.100 -0.092 0.000 1.161 127 Y CB -0.129 38.306 38.460 -0.041 0.000 0.997 127 Y HN 0.179 nan 8.280 nan 0.000 0.522 128 E N -0.748 119.442 120.200 -0.017 0.000 2.190 128 E HA -0.012 4.338 4.350 0.000 0.000 0.191 128 E C 2.125 178.606 176.600 -0.197 0.000 0.978 128 E CA 0.826 57.184 56.400 -0.069 0.000 0.839 128 E CB -0.008 29.678 29.700 -0.023 0.000 0.787 128 E HN 0.326 nan 8.360 nan 0.000 0.473 129 V N 0.577 120.228 119.914 -0.437 0.000 2.721 129 V HA 0.010 4.130 4.120 0.000 0.000 0.236 129 V C 2.261 178.013 176.094 -0.571 0.000 1.116 129 V CA 0.782 62.737 62.300 -0.576 0.000 1.148 129 V CB -0.162 31.091 31.823 -0.950 0.000 0.886 129 V HN 0.042 nan 8.190 nan 0.000 0.490 130 K N 0.389 120.296 120.400 -0.822 0.000 2.288 130 K HA -0.115 4.205 4.320 0.000 0.000 0.201 130 K C 0.420 176.875 176.600 -0.241 0.000 1.048 130 K CA 0.704 56.688 56.287 -0.506 0.000 0.956 130 K CB 0.153 32.338 32.500 -0.526 0.000 0.746 130 K HN 0.230 nan 8.250 nan 0.000 0.461 131 K N -0.216 120.064 120.400 -0.199 0.000 3.230 131 K HA -0.208 4.113 4.320 0.000 0.000 0.285 131 K C -0.362 176.235 176.600 -0.005 0.000 1.196 131 K CA 0.839 57.084 56.287 -0.070 0.000 0.838 131 K CB -2.898 29.564 32.500 -0.064 0.000 1.262 131 K HN 0.323 nan 8.250 nan 0.000 0.492 132 I N 2.344 122.913 120.570 -0.002 0.000 2.919 132 I HA -0.107 4.063 4.170 0.000 0.000 0.303 132 I C -1.314 174.912 176.117 0.181 0.000 1.221 132 I CA -0.953 60.384 61.300 0.062 0.000 1.444 132 I CB -0.115 37.878 38.000 -0.012 0.000 1.331 132 I HN -0.074 nan 8.210 nan 0.000 0.572 133 P HA -0.023 nan 4.420 nan 0.000 0.269 133 P C -0.606 176.752 177.300 0.096 0.000 1.217 133 P CA -0.283 62.867 63.100 0.085 0.000 0.783 133 P CB 0.295 32.023 31.700 0.046 0.000 0.898 134 E N 2.976 123.153 120.200 -0.038 0.000 3.557 134 E HA -0.227 4.123 4.350 0.000 0.000 0.264 134 E C 0.518 177.066 176.600 -0.087 0.000 0.847 134 E CA 0.912 57.219 56.400 -0.156 0.000 0.966 134 E CB -0.737 28.901 29.700 -0.104 0.000 0.905 134 E HN 0.675 nan 8.360 nan 0.000 0.567 135 N N 2.883 121.450 118.700 -0.222 0.000 2.702 135 N HA -0.266 4.474 4.740 0.000 0.000 0.255 135 N C 0.107 175.720 175.510 0.171 0.000 0.983 135 N CA 0.404 53.483 53.050 0.048 0.000 0.768 135 N CB -0.385 38.089 38.487 -0.022 0.000 0.918 135 N HN 0.361 nan 8.380 nan 0.000 0.540 136 M N -1.350 118.418 119.600 0.280 0.000 2.279 136 M HA 0.199 4.679 4.480 0.000 0.000 0.306 136 M C 0.973 177.324 176.300 0.085 0.000 0.965 136 M CA -0.182 55.204 55.300 0.143 0.000 1.038 136 M CB 0.167 32.832 32.600 0.109 0.000 1.636 136 M HN 0.372 nan 8.290 nan 0.000 0.574 137 A N 2.285 125.150 122.820 0.075 0.000 2.567 137 A HA 0.144 4.464 4.320 0.000 0.000 0.240 137 A C 0.300 177.806 177.584 -0.131 0.000 1.053 137 A CA 0.664 52.604 52.037 -0.161 0.000 0.755 137 A CB -0.031 18.637 19.000 -0.553 0.000 0.978 137 A HN 0.345 nan 8.150 nan 0.000 0.507 138 K N 2.967 123.290 120.400 -0.129 0.000 2.376 138 K HA 0.596 4.916 4.320 0.000 0.000 0.257 138 K C -1.243 175.257 176.600 -0.167 0.000 0.939 138 K CA -0.459 55.739 56.287 -0.148 0.000 0.809 138 K CB 1.041 33.498 32.500 -0.072 0.000 1.121 138 K HN 0.710 nan 8.250 nan 0.000 0.425 139 I N 3.754 124.138 120.570 -0.310 0.000 2.385 139 I HA 0.249 4.419 4.170 0.000 0.000 0.294 139 I C -0.322 175.784 176.117 -0.018 0.000 0.988 139 I CA -1.093 60.080 61.300 -0.212 0.000 1.265 139 I CB 1.858 39.603 38.000 -0.425 0.000 1.388 139 I HN 0.206 nan 8.210 nan 0.000 0.480 140 V N 6.770 126.764 119.914 0.133 0.000 2.435 140 V HA 0.493 4.614 4.120 0.000 0.000 0.290 140 V C 0.103 176.414 176.094 0.363 0.000 1.030 140 V CA -0.531 61.917 62.300 0.246 0.000 0.881 140 V CB 1.760 33.720 31.823 0.228 0.000 0.983 140 V HN 0.568 nan 8.190 nan 0.000 0.445 141 V N 1.384 121.492 119.914 0.324 0.000 3.155 141 V HA 0.691 4.811 4.120 0.000 0.000 0.313 141 V C -0.172 176.115 176.094 0.322 0.000 1.162 141 V CA -0.910 61.557 62.300 0.279 0.000 1.048 141 V CB 1.766 33.706 31.823 0.195 0.000 1.092 141 V HN 0.798 nan 8.190 nan 0.000 0.447 142 C N 1.558 121.030 119.300 0.287 0.000 2.370 142 C HA 0.565 5.025 4.460 0.000 0.000 0.354 142 C C 0.459 175.549 174.990 0.167 0.000 1.218 142 C CA -0.641 58.554 59.018 0.294 0.000 2.154 142 C CB 0.532 28.512 27.740 0.400 0.000 2.391 142 C HN 0.813 nan 8.230 nan 0.000 0.540 143 K N 2.824 123.307 120.400 0.139 0.000 2.436 143 K HA 0.050 4.371 4.320 0.000 0.000 0.275 143 K C 0.645 177.273 176.600 0.047 0.000 0.999 143 K CA 0.706 57.040 56.287 0.078 0.000 0.980 143 K CB 0.127 32.664 32.500 0.062 0.000 0.919 143 K HN 0.805 nan 8.250 nan 0.000 0.484 144 N N 0.062 118.779 118.700 0.028 0.000 2.829 144 N HA -0.241 4.499 4.740 0.000 0.000 0.250 144 N C -0.161 175.351 175.510 0.004 0.000 1.090 144 N CA 1.176 54.234 53.050 0.014 0.000 0.781 144 N CB -1.952 36.511 38.487 -0.039 0.000 1.124 144 N HN 0.883 nan 8.380 nan 0.000 0.559 174 S N 1.301 117.119 115.700 0.197 0.000 2.537 174 S HA 0.808 5.278 4.470 0.000 0.000 0.271 174 S C -1.755 172.924 174.600 0.132 0.000 1.148 174 S CA -1.062 57.212 58.200 0.123 0.000 0.868 174 S CB 2.458 65.698 63.200 0.068 0.000 1.115 174 S HN 0.627 nan 8.310 nan 0.000 0.461 175 K N 1.017 121.477 120.400 0.100 0.000 2.156 175 K HA 0.865 5.185 4.320 0.000 0.000 0.250 175 K C -1.346 175.308 176.600 0.091 0.000 0.955 175 K CA -0.802 55.550 56.287 0.109 0.000 0.855 175 K CB 2.037 34.587 32.500 0.084 0.000 1.101 175 K HN 0.505 nan 8.250 nan 0.000 0.434 176 V N 2.912 122.898 119.914 0.120 0.000 2.888 176 V HA 0.359 4.479 4.120 0.000 0.000 0.309 176 V C -2.521 173.646 176.094 0.122 0.000 1.114 176 V CA -2.270 60.085 62.300 0.092 0.000 0.940 176 V CB 2.364 34.224 31.823 0.061 0.000 1.021 176 V HN 0.637 nan 8.190 nan 0.000 0.426 177 P HA 0.111 nan 4.420 nan 0.000 0.268 177 P C -1.055 176.322 177.300 0.129 0.000 1.205 177 P CA 0.150 63.303 63.100 0.089 0.000 0.771 177 P CB 0.188 31.909 31.700 0.035 0.000 0.858 178 Y N 2.472 122.776 120.300 0.008 0.000 2.426 178 Y HA 0.024 4.574 4.550 0.000 0.000 0.344 178 Y C 1.430 177.181 175.900 -0.248 0.000 1.256 178 Y CA 0.749 58.830 58.100 -0.033 0.000 1.451 178 Y CB 0.111 38.552 38.460 -0.032 0.000 1.342 178 Y HN 0.510 nan 8.280 nan 0.000 0.600 179 D N 1.949 121.552 120.400 -1.329 0.000 2.955 179 D HA -0.256 4.384 4.640 0.000 0.000 0.226 179 D C -1.126 174.791 176.300 -0.637 0.000 1.178 179 D CA 1.494 54.609 54.000 -1.475 0.000 0.808 179 D CB -1.189 39.147 40.800 -0.774 0.000 1.099 179 D HN 0.594 nan 8.370 nan 0.000 0.421 180 D N 0.352 120.545 120.400 -0.345 0.000 2.483 180 D HA 0.098 4.738 4.640 0.000 0.000 0.281 180 D C 2.077 178.378 176.300 0.002 0.000 1.174 180 D CA -0.565 53.370 54.000 -0.109 0.000 0.938 180 D CB -0.074 40.688 40.800 -0.062 0.000 1.002 180 D HN 0.074 nan 8.370 nan 0.000 0.501 181 L N 0.624 121.887 121.223 0.066 0.000 2.137 181 L HA -0.136 4.204 4.340 0.000 0.000 0.213 181 L C 1.623 178.485 176.870 -0.014 0.000 1.085 181 L CA 1.559 56.438 54.840 0.066 0.000 0.760 181 L CB -1.281 40.822 42.059 0.075 0.000 0.893 181 L HN 0.379 nan 8.230 nan 0.000 0.434 182 E N 0.558 120.747 120.200 -0.019 0.000 2.076 182 E HA -0.046 4.304 4.350 0.000 0.000 0.190 182 E C 2.268 178.839 176.600 -0.049 0.000 0.979 182 E CA 1.038 57.421 56.400 -0.028 0.000 0.807 182 E CB 0.105 29.793 29.700 -0.020 0.000 0.761 182 E HN 0.547 nan 8.360 nan 0.000 0.454 183 A N 0.871 123.660 122.820 -0.051 0.000 2.066 183 A HA -0.087 4.234 4.320 0.000 0.000 0.218 183 A C 2.014 179.534 177.584 -0.107 0.000 1.157 183 A CA 0.549 52.549 52.037 -0.062 0.000 0.670 183 A CB -0.367 18.609 19.000 -0.039 0.000 0.804 183 A HN 0.333 nan 8.150 nan 0.000 0.453 184 L N 0.326 121.463 121.223 -0.144 0.000 2.017 184 L HA -0.159 4.181 4.340 0.000 0.000 0.208 184 L C 2.229 178.944 176.870 -0.258 0.000 1.073 184 L CA 2.745 57.419 54.840 -0.276 0.000 0.745 184 L CB -0.698 41.139 42.059 -0.370 0.000 0.894 184 L HN 0.582 nan 8.230 nan 0.000 0.432 185 E N -0.735 119.358 120.200 -0.179 0.000 2.077 185 E HA -0.304 4.046 4.350 0.000 0.000 0.193 185 E C 2.097 178.561 176.600 -0.227 0.000 0.989 185 E CA 1.360 57.663 56.400 -0.162 0.000 0.800 185 E CB -0.129 29.547 29.700 -0.040 0.000 0.746 185 E HN 0.564 nan 8.360 nan 0.000 0.452 186 E N 0.396 120.503 120.200 -0.155 0.000 2.110 186 E HA -0.207 4.143 4.350 0.000 0.000 0.193 186 E C 1.864 178.361 176.600 -0.172 0.000 0.988 186 E CA 1.366 57.684 56.400 -0.138 0.000 0.804 186 E CB 0.005 29.654 29.700 -0.084 0.000 0.745 186 E HN 0.242 nan 8.360 nan 0.000 0.458 187 E N -0.082 120.012 120.200 -0.177 0.000 2.051 187 E HA -0.071 4.279 4.350 0.000 0.000 0.189 187 E C 2.174 178.645 176.600 -0.215 0.000 0.979 187 E CA 0.794 57.099 56.400 -0.157 0.000 0.803 187 E CB -0.139 29.491 29.700 -0.117 0.000 0.761 187 E HN 0.368 nan 8.360 nan 0.000 0.451 188 L N 0.699 121.735 121.223 -0.310 0.000 2.275 188 L HA -0.107 4.233 4.340 0.000 0.000 0.215 188 L C 2.336 178.846 176.870 -0.599 0.000 1.119 188 L CA 0.673 55.295 54.840 -0.363 0.000 0.790 188 L CB -0.391 41.476 42.059 -0.320 0.000 0.919 188 L HN 0.031 nan 8.230 nan 0.000 0.443 189 K N 0.219 120.130 120.400 -0.815 0.000 2.163 189 K HA -0.228 4.092 4.320 0.000 0.000 0.210 189 K C 0.762 177.213 176.600 -0.249 0.000 1.048 189 K CA 1.229 57.117 56.287 -0.665 0.000 0.928 189 K CB -0.356 31.945 32.500 -0.330 0.000 0.716 189 K HN 0.202 nan 8.250 nan 0.000 0.459 190 D N 0.421 120.709 120.400 -0.186 0.000 2.434 190 D HA -0.030 4.611 4.640 0.000 0.000 0.252 190 D C -1.585 174.689 176.300 -0.043 0.000 1.185 190 D CA -1.748 52.202 54.000 -0.083 0.000 0.886 190 D CB 1.089 41.847 40.800 -0.071 0.000 1.148 190 D HN 0.009 nan 8.370 nan 0.000 0.483 191 P HA -0.099 nan 4.420 nan 0.000 0.226 191 P C 0.509 177.818 177.300 0.015 0.000 1.153 191 P CA 0.564 63.679 63.100 0.025 0.000 0.777 191 P CB 0.365 32.081 31.700 0.028 0.000 0.794 192 N N -0.188 118.513 118.700 0.002 0.000 2.515 192 N HA 0.007 4.747 4.740 0.000 0.000 0.185 192 N C 0.339 175.839 175.510 -0.017 0.000 1.109 192 N CA 0.313 53.361 53.050 -0.003 0.000 0.903 192 N CB 0.085 38.572 38.487 0.001 0.000 0.969 192 N HN 0.094 nan 8.380 nan 0.000 0.450 193 V N 2.165 122.075 119.914 -0.007 0.000 2.508 193 V HA -0.009 4.112 4.120 0.000 0.000 0.281 193 V C 1.612 177.737 176.094 0.052 0.000 1.041 193 V CA -0.381 61.919 62.300 -0.000 0.000 1.016 193 V CB 0.920 32.737 31.823 -0.009 0.000 0.984 193 V HN 0.398 nan 8.190 nan 0.000 0.478 194 C N 2.627 121.954 119.300 0.045 0.000 2.611 194 C HA 0.765 5.225 4.460 0.000 0.000 0.282 194 C C 0.857 175.925 174.990 0.130 0.000 1.321 194 C CA 0.163 59.270 59.018 0.150 0.000 1.747 194 C CB -0.708 27.081 27.740 0.082 0.000 2.124 194 C HN 0.983 nan 8.230 nan 0.000 0.531 195 A N -0.267 122.599 122.820 0.076 0.000 2.612 195 A HA 0.688 5.008 4.320 0.000 0.000 0.293 195 A C -1.714 175.981 177.584 0.186 0.000 1.075 195 A CA -0.208 51.879 52.037 0.083 0.000 0.680 195 A CB 0.779 19.798 19.000 0.032 0.000 1.279 195 A HN 0.678 nan 8.150 nan 0.000 0.411 196 F N 1.702 121.684 119.950 0.054 0.000 2.518 196 F HA 0.743 5.271 4.527 0.000 0.000 0.323 196 F C -0.857 175.032 175.800 0.150 0.000 1.129 196 F CA -1.472 56.578 58.000 0.083 0.000 0.920 196 F CB 1.453 40.480 39.000 0.044 0.000 1.160 196 F HN 0.682 nan 8.300 nan 0.000 0.440 197 I N 7.254 127.615 120.570 -0.349 0.000 2.433 197 I HA 0.840 5.010 4.170 0.000 0.000 0.292 197 I C -1.975 173.830 176.117 -0.520 0.000 1.001 197 I CA -0.721 60.388 61.300 -0.317 0.000 1.119 197 I CB 1.764 39.760 38.000 -0.007 0.000 1.289 197 I HN 0.561 nan 8.210 nan 0.000 0.438 198 V N 6.612 126.310 119.914 -0.360 0.000 2.969 198 V HA 0.463 4.584 4.120 0.000 0.000 0.304 198 V C -1.032 175.083 176.094 0.035 0.000 1.192 198 V CA -0.380 61.809 62.300 -0.185 0.000 0.962 198 V CB 2.415 34.058 31.823 -0.300 0.000 1.045 198 V HN 0.941 nan 8.190 nan 0.000 0.428 199 E N 6.443 126.721 120.200 0.129 0.000 2.266 199 E HA 0.427 4.777 4.350 0.000 0.000 0.277 199 E C -2.261 174.494 176.600 0.258 0.000 1.018 199 E CA -1.823 54.655 56.400 0.130 0.000 0.840 199 E CB 1.439 31.176 29.700 0.061 0.000 1.082 199 E HN 0.430 nan 8.360 nan 0.000 0.395 200 P HA -0.070 nan 4.420 nan 0.000 0.218 200 P C -0.103 177.360 177.300 0.272 0.000 1.148 200 P CA 1.220 64.453 63.100 0.220 0.000 0.822 200 P CB 0.216 32.023 31.700 0.179 0.000 0.784 201 I N -1.111 119.582 120.570 0.205 0.000 2.512 201 I HA 0.164 4.334 4.170 0.000 0.000 0.287 201 I C -0.140 175.985 176.117 0.013 0.000 1.069 201 I CA -0.787 60.601 61.300 0.148 0.000 1.056 201 I CB 2.286 40.359 38.000 0.121 0.000 1.229 201 I HN -0.320 nan 8.210 nan 0.000 0.429 202 Q N 4.121 123.813 119.800 -0.181 0.000 2.286 202 Q HA 0.134 4.474 4.340 0.000 0.000 0.265 202 Q C 1.033 176.972 176.000 -0.102 0.000 1.080 202 Q CA 0.063 55.709 55.803 -0.262 0.000 0.906 202 Q CB 1.427 29.825 28.738 -0.567 0.000 1.227 202 Q HN 0.963 nan 8.270 nan 0.000 0.409 203 G N 2.486 111.266 108.800 -0.032 0.000 2.439 203 G HA2 -0.220 3.740 3.960 0.000 0.000 0.212 203 G HA3 -0.220 3.740 3.960 0.000 0.000 0.212 203 G C 1.134 176.067 174.900 0.055 0.000 1.199 203 G CA 0.165 45.282 45.100 0.029 0.000 0.807 203 G HN 0.541 nan 8.290 nan 0.000 0.537 204 E N 0.583 120.812 120.200 0.049 0.000 2.338 204 E HA 0.140 4.490 4.350 0.000 0.000 0.197 204 E C 2.353 179.064 176.600 0.185 0.000 1.007 204 E CA 0.928 57.382 56.400 0.090 0.000 0.849 204 E CB -0.165 29.564 29.700 0.047 0.000 0.774 204 E HN 0.333 nan 8.360 nan 0.000 0.506 205 A N -0.886 121.981 122.820 0.080 0.000 2.178 205 A HA 0.403 4.723 4.320 0.000 0.000 0.211 205 A C 1.488 179.050 177.584 -0.038 0.000 1.157 205 A CA 0.707 52.742 52.037 -0.003 0.000 0.780 205 A CB 0.040 18.962 19.000 -0.130 0.000 0.828 205 A HN 0.334 nan 8.150 nan 0.000 0.476 206 G N -1.643 107.179 108.800 0.037 0.000 2.188 206 G HA2 0.113 4.073 3.960 0.000 0.000 0.112 206 G HA3 0.113 4.073 3.960 0.000 0.000 0.112 206 G C 0.328 175.238 174.900 0.015 0.000 1.048 206 G CA -0.182 44.942 45.100 0.040 0.000 0.720 206 G HN 1.283 nan 8.290 nan 0.000 0.487 207 V N -0.548 119.373 119.914 0.013 0.000 6.078 207 V HA -0.248 3.872 4.120 0.000 0.000 0.301 207 V C 1.032 177.126 176.094 -0.001 0.000 0.571 207 V CA 1.295 63.604 62.300 0.015 0.000 0.625 207 V CB -1.740 30.108 31.823 0.041 0.000 0.271 207 V HN 0.732 nan 8.190 nan 0.000 0.788 208 I N 0.992 121.534 120.570 -0.047 0.000 2.460 208 I HA 0.122 4.293 4.170 0.000 0.000 0.297 208 I C 0.636 176.793 176.117 0.066 0.000 1.139 208 I CA 0.050 61.331 61.300 -0.031 0.000 1.340 208 I CB 0.632 38.553 38.000 -0.131 0.000 1.444 208 I HN 0.216 nan 8.210 nan 0.000 0.557 209 V N 9.436 129.407 119.914 0.094 0.000 2.479 209 V HA 0.122 4.242 4.120 0.000 0.000 0.281 209 V C -1.369 174.827 176.094 0.171 0.000 1.031 209 V CA -0.982 61.402 62.300 0.141 0.000 1.038 209 V CB 0.117 31.999 31.823 0.098 0.000 0.981 209 V HN 0.612 nan 8.190 nan 0.000 0.478 210 P HA 0.313 nan 4.420 nan 0.000 0.280 210 P C -0.358 176.982 177.300 0.068 0.000 1.272 210 P CA -0.526 62.624 63.100 0.083 0.000 0.819 210 P CB 0.941 32.620 31.700 -0.035 0.000 1.122 211 S N -0.326 115.378 115.700 0.006 0.000 2.572 211 S HA 0.095 4.566 4.470 0.000 0.000 0.279 211 S C 0.227 174.914 174.600 0.146 0.000 1.341 211 S CA -0.633 57.607 58.200 0.066 0.000 1.043 211 S CB -0.145 63.070 63.200 0.026 0.000 0.887 211 S HN 0.371 nan 8.310 nan 0.000 0.516 212 D N 1.654 122.176 120.400 0.203 0.000 2.390 212 D HA -0.043 4.597 4.640 0.000 0.000 0.236 212 D C 1.024 177.438 176.300 0.189 0.000 1.189 212 D CA 0.451 54.628 54.000 0.295 0.000 0.887 212 D CB 0.033 40.971 40.800 0.231 0.000 1.198 212 D HN 0.792 nan 8.370 nan 0.000 0.444 213 N N 0.101 118.918 118.700 0.195 0.000 2.765 213 N HA -0.303 4.437 4.740 0.000 0.000 0.248 213 N C 0.738 176.297 175.510 0.082 0.000 1.063 213 N CA 0.469 53.584 53.050 0.109 0.000 0.862 213 N CB -0.768 37.770 38.487 0.085 0.000 1.145 213 N HN 0.559 nan 8.380 nan 0.000 0.581 214 Y N 0.996 121.256 120.300 -0.067 0.000 2.133 214 Y HA 0.040 4.591 4.550 0.000 0.000 0.287 214 Y C 2.348 178.161 175.900 -0.145 0.000 1.134 214 Y CA 1.871 59.891 58.100 -0.133 0.000 1.133 214 Y CB -0.642 37.697 38.460 -0.202 0.000 0.987 214 Y HN 0.206 nan 8.280 nan 0.000 0.502 215 L N -0.179 120.862 121.223 -0.302 0.000 2.093 215 L HA -0.193 4.148 4.340 0.000 0.000 0.208 215 L C 2.617 179.383 176.870 -0.174 0.000 1.085 215 L CA 1.198 55.832 54.840 -0.344 0.000 0.755 215 L CB -0.614 41.251 42.059 -0.322 0.000 0.904 215 L HN 0.214 nan 8.230 nan 0.000 0.435 216 Q N 0.262 120.027 119.800 -0.059 0.000 2.096 216 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 216 Q C 2.139 178.127 176.000 -0.020 0.000 0.982 216 Q CA 1.911 57.714 55.803 -0.001 0.000 0.850 216 Q CB -0.427 28.332 28.738 0.036 0.000 0.901 216 Q HN 0.518 nan 8.270 nan 0.000 0.422 217 G N -0.827 107.921 108.800 -0.086 0.000 2.572 217 G HA2 -0.025 3.936 3.960 0.000 0.000 0.216 217 G HA3 -0.025 3.936 3.960 0.000 0.000 0.216 217 G C 1.522 176.296 174.900 -0.210 0.000 1.133 217 G CA 0.536 45.578 45.100 -0.096 0.000 0.791 217 G HN 0.250 nan 8.290 nan 0.000 0.538 218 V N -0.033 119.636 119.914 -0.409 0.000 2.323 218 V HA -0.164 3.956 4.120 0.000 0.000 0.244 218 V C 2.189 177.973 176.094 -0.517 0.000 1.041 218 V CA 1.654 63.604 62.300 -0.584 0.000 1.025 218 V CB -0.720 30.572 31.823 -0.887 0.000 0.656 218 V HN 0.498 nan 8.190 nan 0.000 0.451 219 Y N 1.579 121.540 120.300 -0.566 0.000 2.081 219 Y HA -0.306 4.244 4.550 0.000 0.000 0.280 219 Y C 2.467 178.305 175.900 -0.103 0.000 1.163 219 Y CA 2.281 60.237 58.100 -0.240 0.000 1.135 219 Y CB -0.311 38.157 38.460 0.012 0.000 0.970 219 Y HN 0.334 nan 8.280 nan 0.000 0.498 220 D N 0.406 120.902 120.400 0.160 0.000 2.123 220 D HA -0.212 4.428 4.640 0.000 0.000 0.196 220 D C 2.279 178.559 176.300 -0.034 0.000 0.992 220 D CA 1.999 56.054 54.000 0.092 0.000 0.833 220 D CB -0.379 40.474 40.800 0.087 0.000 0.954 220 D HN 0.494 nan 8.370 nan 0.000 0.455 221 I N 0.450 120.986 120.570 -0.057 0.000 2.252 221 I HA -0.231 3.939 4.170 0.000 0.000 0.245 221 I C 2.476 178.612 176.117 0.032 0.000 1.102 221 I CA 0.526 61.826 61.300 0.001 0.000 1.385 221 I CB -0.076 37.904 38.000 -0.033 0.000 1.064 221 I HN 0.046 nan 8.210 nan 0.000 0.414 222 C N 0.560 119.812 119.300 -0.080 0.000 2.429 222 C HA -0.167 4.293 4.460 0.000 0.000 0.277 222 C C 2.830 177.785 174.990 -0.059 0.000 1.262 222 C CA 0.940 59.932 59.018 -0.042 0.000 1.733 222 C CB -0.808 26.897 27.740 -0.057 0.000 2.010 222 C HN 0.421 nan 8.230 nan 0.000 0.483 223 K N 1.211 121.502 120.400 -0.181 0.000 2.097 223 K HA -0.175 4.145 4.320 0.000 0.000 0.206 223 K C 2.127 178.666 176.600 -0.101 0.000 1.049 223 K CA 1.361 57.540 56.287 -0.180 0.000 0.933 223 K CB -0.173 32.153 32.500 -0.290 0.000 0.717 223 K HN 0.425 nan 8.250 nan 0.000 0.442 224 K N -0.595 119.735 120.400 -0.117 0.000 2.009 224 K HA -0.184 4.136 4.320 0.000 0.000 0.210 224 K C 1.129 177.537 176.600 -0.321 0.000 1.049 224 K CA 1.796 57.934 56.287 -0.248 0.000 0.929 224 K CB -0.096 32.196 32.500 -0.348 0.000 0.714 224 K HN 0.231 nan 8.250 nan 0.000 0.440 225 Y N -0.007 120.278 120.300 -0.024 0.000 2.458 225 Y HA 0.153 4.704 4.550 0.000 0.000 0.256 225 Y C -0.004 175.917 175.900 0.035 0.000 1.159 225 Y CA -0.149 57.950 58.100 -0.002 0.000 1.261 225 Y CB 0.321 38.772 38.460 -0.015 0.000 1.119 225 Y HN 0.234 nan 8.280 nan 0.000 0.524 226 N N 0.689 119.475 118.700 0.144 0.000 2.699 226 N HA -0.167 4.574 4.740 0.000 0.000 0.257 226 N C -1.838 173.834 175.510 0.270 0.000 1.077 226 N CA 0.347 53.511 53.050 0.191 0.000 0.702 226 N CB -1.211 37.395 38.487 0.199 0.000 0.886 226 N HN 0.038 nan 8.380 nan 0.000 0.549 227 V N 2.340 122.351 119.914 0.161 0.000 2.604 227 V HA 0.436 4.557 4.120 0.000 0.000 0.305 227 V C 0.807 176.893 176.094 -0.014 0.000 1.043 227 V CA -0.959 61.416 62.300 0.125 0.000 0.888 227 V CB 1.884 33.778 31.823 0.118 0.000 0.995 227 V HN 0.253 nan 8.190 nan 0.000 0.429 228 L N 4.731 125.844 121.223 -0.182 0.000 2.499 228 L HA 0.177 4.517 4.340 0.000 0.000 0.273 228 L C -0.288 176.605 176.870 0.038 0.000 1.195 228 L CA 0.198 54.887 54.840 -0.251 0.000 0.882 228 L CB 0.005 41.789 42.059 -0.458 0.000 1.133 228 L HN 0.591 nan 8.230 nan 0.000 0.483 229 F N 5.368 125.249 119.950 -0.115 0.000 2.350 229 F HA 0.415 4.943 4.527 0.000 0.000 0.365 229 F C -0.394 175.365 175.800 -0.068 0.000 1.122 229 F CA -1.137 56.846 58.000 -0.029 0.000 1.139 229 F CB 0.684 39.680 39.000 -0.006 0.000 1.220 229 F HN 0.005 nan 8.300 nan 0.000 0.499 230 V N 6.717 126.647 119.914 0.026 0.000 2.350 230 V HA 0.634 4.754 4.120 0.000 0.000 0.276 230 V C 0.246 176.217 176.094 -0.207 0.000 1.028 230 V CA -0.723 61.473 62.300 -0.174 0.000 0.860 230 V CB 0.704 32.468 31.823 -0.098 0.000 0.990 230 V HN 0.952 nan 8.190 nan 0.000 0.453 231 A N 3.395 126.017 122.820 -0.330 0.000 2.252 231 A HA 0.498 4.818 4.320 0.000 0.000 0.309 231 A C -0.096 177.403 177.584 -0.141 0.000 1.285 231 A CA -0.425 51.485 52.037 -0.212 0.000 0.900 231 A CB 0.391 19.229 19.000 -0.271 0.000 1.157 231 A HN 0.768 nan 8.150 nan 0.000 0.536 232 D N 2.660 123.015 120.400 -0.075 0.000 2.374 232 D HA 0.122 4.763 4.640 0.000 0.000 0.240 232 D C 0.261 176.540 176.300 -0.035 0.000 1.229 232 D CA 0.172 54.137 54.000 -0.058 0.000 0.895 232 D CB 0.548 41.329 40.800 -0.031 0.000 1.046 232 D HN 0.546 nan 8.370 nan 0.000 0.498 233 E N 2.826 122.993 120.200 -0.055 0.000 2.496 233 E HA 0.046 4.396 4.350 0.000 0.000 0.200 233 E C 1.648 178.230 176.600 -0.030 0.000 1.016 233 E CA -0.053 56.325 56.400 -0.036 0.000 0.962 233 E CB 0.940 30.605 29.700 -0.059 0.000 1.071 233 E HN 0.331 nan 8.360 nan 0.000 0.457 234 V N 1.259 121.154 119.914 -0.032 0.000 2.392 234 V HA -0.277 3.843 4.120 0.000 0.000 0.249 234 V C 2.178 178.270 176.094 -0.002 0.000 1.059 234 V CA 1.709 63.995 62.300 -0.024 0.000 1.051 234 V CB -0.219 31.584 31.823 -0.033 0.000 0.658 234 V HN 0.268 nan 8.190 nan 0.000 0.455 235 Q N -0.222 119.584 119.800 0.010 0.000 2.304 235 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 235 Q C 2.457 178.477 176.000 0.033 0.000 0.936 235 Q CA 1.725 57.548 55.803 0.033 0.000 0.878 235 Q CB -0.880 27.887 28.738 0.048 0.000 0.983 235 Q HN 0.786 nan 8.270 nan 0.000 0.516 236 T N -1.393 113.181 114.554 0.034 0.000 2.985 236 T HA 0.114 4.464 4.350 0.000 0.000 0.266 236 T C 1.177 175.898 174.700 0.035 0.000 1.076 236 T CA 0.597 62.727 62.100 0.050 0.000 1.135 236 T CB -0.359 68.555 68.868 0.077 0.000 0.890 236 T HN 0.184 nan 8.240 nan 0.000 0.480 237 G N 0.993 109.795 108.800 0.004 0.000 2.588 237 G HA2 0.478 4.438 3.960 0.000 0.000 0.278 237 G HA3 0.478 4.438 3.960 0.000 0.000 0.278 237 G C -0.008 174.881 174.900 -0.018 0.000 1.307 237 G CA -0.813 44.272 45.100 -0.024 0.000 1.016 237 G HN 0.696 nan 8.290 nan 0.000 0.503 238 L N -0.765 120.439 121.223 -0.032 0.000 3.634 238 L HA -0.259 4.081 4.340 0.000 0.000 0.423 238 L C 1.631 178.495 176.870 -0.011 0.000 1.253 238 L CA 0.569 55.398 54.840 -0.018 0.000 0.885 238 L CB -1.827 40.225 42.059 -0.011 0.000 1.789 238 L HN 1.789 nan 8.230 nan 0.000 0.904 239 G N -0.771 108.025 108.800 -0.007 0.000 2.232 239 G HA2 -0.366 3.594 3.960 0.000 0.000 0.226 239 G HA3 -0.366 3.594 3.960 0.000 0.000 0.226 239 G C 0.754 175.660 174.900 0.011 0.000 0.996 239 G CA 0.623 45.723 45.100 0.001 0.000 0.626 239 G HN 0.423 nan 8.290 nan 0.000 0.509 240 R N 1.581 122.087 120.500 0.011 0.000 2.105 240 R HA -0.021 4.319 4.340 0.000 0.000 0.239 240 R C 2.544 178.869 176.300 0.042 0.000 1.135 240 R CA 2.946 59.052 56.100 0.009 0.000 0.967 240 R CB -0.852 29.453 30.300 0.010 0.000 0.861 240 R HN 0.768 nan 8.270 nan 0.000 0.442 241 T N -3.957 110.654 114.554 0.095 0.000 3.145 241 T HA 0.346 4.696 4.350 0.000 0.000 0.255 241 T C 1.122 175.978 174.700 0.261 0.000 1.039 241 T CA 0.279 62.479 62.100 0.167 0.000 0.928 241 T CB 0.459 69.465 68.868 0.229 0.000 1.029 241 T HN 0.417 nan 8.240 nan 0.000 0.554 242 G N 1.009 109.899 108.800 0.150 0.000 2.232 242 G HA2 -0.167 3.793 3.960 0.000 0.000 0.226 242 G HA3 -0.167 3.793 3.960 0.000 0.000 0.226 242 G C -0.032 174.890 174.900 0.037 0.000 0.996 242 G CA -0.072 45.100 45.100 0.120 0.000 0.626 242 G HN 0.620 nan 8.290 nan 0.000 0.509 243 K N -0.391 120.000 120.400 -0.016 0.000 2.350 243 K HA 0.660 4.980 4.320 0.000 0.000 0.241 243 K C 1.330 177.895 176.600 -0.057 0.000 0.994 243 K CA -0.878 55.351 56.287 -0.098 0.000 0.839 243 K CB 1.578 33.891 32.500 -0.310 0.000 1.244 243 K HN 0.025 nan 8.250 nan 0.000 0.443 244 L N 0.464 121.667 121.223 -0.033 0.000 2.127 244 L HA -0.060 4.280 4.340 0.000 0.000 0.211 244 L C 0.417 177.168 176.870 -0.198 0.000 1.089 244 L CA 1.388 56.188 54.840 -0.067 0.000 0.757 244 L CB -0.032 42.037 42.059 0.017 0.000 0.899 244 L HN 0.264 nan 8.230 nan 0.000 0.434 245 L N -2.769 118.196 121.223 -0.430 0.000 2.436 245 L HA 0.161 4.502 4.340 0.000 0.000 0.268 245 L C 0.696 177.435 176.870 -0.219 0.000 0.974 245 L CA -0.639 53.970 54.840 -0.385 0.000 0.826 245 L CB 2.354 44.059 42.059 -0.590 0.000 1.291 245 L HN -0.136 nan 8.230 nan 0.000 0.406 246 C N 1.759 121.062 119.300 0.005 0.000 2.410 246 C HA -0.114 4.346 4.460 0.000 0.000 0.281 246 C C 2.361 177.567 174.990 0.360 0.000 1.318 246 C CA 1.203 60.369 59.018 0.247 0.000 1.776 246 C CB -0.157 27.742 27.740 0.266 0.000 1.942 246 C HN 0.707 nan 8.230 nan 0.000 0.508 247 V N -0.331 119.707 119.914 0.208 0.000 3.305 247 V HA -0.127 3.994 4.120 0.000 0.000 0.269 247 V C 2.031 178.349 176.094 0.372 0.000 1.157 247 V CA 1.809 64.287 62.300 0.297 0.000 1.157 247 V CB -0.952 30.965 31.823 0.157 0.000 0.772 247 V HN 0.703 nan 8.190 nan 0.000 0.498 248 H N -1.816 117.329 119.070 0.126 0.000 2.470 248 H HA -0.057 4.500 4.556 0.000 0.000 0.289 248 H C 2.094 177.401 175.328 -0.034 0.000 1.033 248 H CA 0.895 56.949 56.048 0.010 0.000 1.331 248 H CB 0.190 29.897 29.762 -0.092 0.000 1.414 248 H HN 0.531 nan 8.280 nan 0.000 0.545 249 H N -0.117 119.046 119.070 0.155 0.000 2.422 249 H HA -0.151 4.405 4.556 0.000 0.000 0.298 249 H C 0.799 175.948 175.328 -0.298 0.000 1.098 249 H CA 1.305 57.264 56.048 -0.149 0.000 1.315 249 H CB 0.022 29.555 29.762 -0.382 0.000 1.382 249 H HN 0.522 nan 8.280 nan 0.000 0.523 250 Y N -0.157 120.263 120.300 0.200 0.000 2.507 250 Y HA 0.120 4.670 4.550 0.000 0.000 0.254 250 Y C 0.359 176.296 175.900 0.062 0.000 1.171 250 Y CA -0.560 57.615 58.100 0.125 0.000 1.238 250 Y CB -0.237 38.304 38.460 0.136 0.000 1.148 250 Y HN 0.004 nan 8.280 nan 0.000 0.525 251 N N 0.330 119.121 118.700 0.151 0.000 2.689 251 N HA -0.164 4.577 4.740 0.000 0.000 0.263 251 N C -1.395 174.133 175.510 0.031 0.000 0.987 251 N CA 0.587 53.671 53.050 0.056 0.000 0.782 251 N CB -1.082 37.395 38.487 -0.015 0.000 0.903 251 N HN 0.035 nan 8.380 nan 0.000 0.547 252 V N -0.179 119.806 119.914 0.118 0.000 2.513 252 V HA 0.359 4.479 4.120 0.000 0.000 0.299 252 V C 0.492 176.678 176.094 0.152 0.000 1.035 252 V CA -0.754 61.595 62.300 0.082 0.000 0.889 252 V CB 2.244 34.213 31.823 0.243 0.000 0.988 252 V HN 0.153 nan 8.190 nan 0.000 0.440 253 K N 5.049 125.539 120.400 0.150 0.000 2.404 253 K HA 0.466 4.786 4.320 0.000 0.000 0.257 253 K C -2.698 174.066 176.600 0.273 0.000 1.026 253 K CA -1.747 54.653 56.287 0.189 0.000 0.951 253 K CB 1.727 34.286 32.500 0.098 0.000 1.203 253 K HN 0.417 nan 8.250 nan 0.000 0.446 254 P HA 0.061 nan 4.420 nan 0.000 0.272 254 P C -0.014 177.256 177.300 -0.050 0.000 1.230 254 P CA -0.273 62.565 63.100 -0.437 0.000 0.788 254 P CB 0.717 31.887 31.700 -0.884 0.000 0.949 255 D N -0.541 119.792 120.400 -0.112 0.000 2.178 255 D HA -0.017 4.623 4.640 0.000 0.000 0.202 255 D C 0.349 176.588 176.300 -0.102 0.000 0.974 255 D CA 1.442 55.411 54.000 -0.051 0.000 0.841 255 D CB 0.157 40.860 40.800 -0.161 0.000 0.953 255 D HN 0.077 nan 8.370 nan 0.000 0.478 256 V N 1.661 121.426 119.914 -0.248 0.000 2.760 256 V HA 0.293 4.413 4.120 0.000 0.000 0.309 256 V C -0.379 175.473 176.094 -0.404 0.000 1.077 256 V CA -0.836 61.265 62.300 -0.332 0.000 0.910 256 V CB 3.102 34.776 31.823 -0.247 0.000 1.008 256 V HN -0.107 nan 8.190 nan 0.000 0.424 257 I N 4.889 125.159 120.570 -0.501 0.000 2.441 257 I HA 0.525 4.696 4.170 0.000 0.000 0.295 257 I C -0.493 175.463 176.117 -0.268 0.000 0.994 257 I CA -0.486 60.581 61.300 -0.387 0.000 1.144 257 I CB 1.902 39.633 38.000 -0.449 0.000 1.314 257 I HN 0.432 nan 8.210 nan 0.000 0.445 258 L N 6.546 127.654 121.223 -0.192 0.000 2.313 258 L HA 0.619 4.959 4.340 0.000 0.000 0.283 258 L C -0.478 176.325 176.870 -0.111 0.000 1.013 258 L CA -0.473 54.281 54.840 -0.144 0.000 0.816 258 L CB 1.692 43.676 42.059 -0.126 0.000 1.236 258 L HN 0.326 nan 8.230 nan 0.000 0.419 259 L N 1.921 123.089 121.223 -0.092 0.000 2.323 259 L HA 0.962 5.302 4.340 0.000 0.000 0.265 259 L C 0.344 177.188 176.870 -0.043 0.000 1.012 259 L CA -0.446 54.356 54.840 -0.063 0.000 0.820 259 L CB 2.274 44.299 42.059 -0.056 0.000 1.334 259 L HN 0.797 nan 8.230 nan 0.000 0.427 260 G N -0.809 107.976 108.800 -0.026 0.000 2.510 260 G HA2 0.333 4.293 3.960 0.000 0.000 0.277 260 G HA3 0.333 4.293 3.960 0.000 0.000 0.277 260 G C -0.759 174.142 174.900 0.002 0.000 1.223 260 G CA -0.250 44.844 45.100 -0.011 0.000 0.887 260 G HN 0.393 nan 8.290 nan 0.000 0.485 261 K N -1.034 119.371 120.400 0.010 0.000 5.335 261 K HA -0.335 3.985 4.320 0.000 0.000 0.272 261 K C 2.201 178.814 176.600 0.021 0.000 0.665 261 K CA 2.782 59.080 56.287 0.019 0.000 0.885 261 K CB -1.969 30.545 32.500 0.024 0.000 0.784 261 K HN 1.532 nan 8.250 nan 0.000 0.859 262 A N 1.025 123.851 122.820 0.011 0.000 2.216 262 A HA -0.005 4.315 4.320 0.000 0.000 0.214 262 A C 2.074 179.663 177.584 0.007 0.000 1.160 262 A CA 1.346 53.386 52.037 0.005 0.000 0.725 262 A CB -0.252 18.743 19.000 -0.008 0.000 0.784 262 A HN 0.331 nan 8.150 nan 0.000 0.472 263 L N 0.500 121.729 121.223 0.011 0.000 2.197 263 L HA -0.193 4.148 4.340 0.000 0.000 0.215 263 L C 2.598 179.476 176.870 0.014 0.000 1.095 263 L CA 2.422 57.269 54.840 0.012 0.000 0.764 263 L CB -0.454 41.614 42.059 0.015 0.000 0.897 263 L HN 0.595 nan 8.230 nan 0.000 0.436 264 S N -2.760 112.964 115.700 0.039 0.000 2.526 264 S HA 0.307 4.778 4.470 0.000 0.000 0.220 264 S C 1.497 176.151 174.600 0.090 0.000 1.017 264 S CA 0.268 58.511 58.200 0.071 0.000 0.930 264 S CB 0.286 63.570 63.200 0.140 0.000 0.856 264 S HN 0.497 nan 8.310 nan 0.000 0.497 265 G N 1.244 110.085 108.800 0.069 0.000 2.179 265 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 265 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 265 G C 1.193 176.227 174.900 0.223 0.000 1.010 265 G CA 0.463 45.630 45.100 0.111 0.000 0.736 265 G HN 1.866 nan 8.290 nan 0.000 0.513 266 G N -1.813 107.072 108.800 0.142 0.000 2.162 266 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 266 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 266 G C 0.616 175.555 174.900 0.065 0.000 0.976 266 G CA 1.331 46.479 45.100 0.080 0.000 0.655 266 G HN 1.099 nan 8.290 nan 0.000 0.533 267 H N -1.880 117.230 119.070 0.068 0.000 2.548 267 H HA 0.469 5.025 4.556 0.000 0.000 0.268 267 H C 0.299 175.726 175.328 0.164 0.000 0.975 267 H CA 1.423 57.531 56.048 0.100 0.000 1.195 267 H CB 0.206 30.029 29.762 0.101 0.000 1.397 267 H HN 0.590 nan 8.280 nan 0.000 0.572 268 Y N -0.862 119.488 120.300 0.083 0.000 2.583 268 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 268 Y C -2.844 173.065 175.900 0.015 0.000 1.185 268 Y CA -2.699 55.424 58.100 0.039 0.000 1.107 268 Y CB 1.655 40.147 38.460 0.054 0.000 1.344 268 Y HN -0.167 nan 8.280 nan 0.000 0.463 269 P HA 0.453 nan 4.420 nan 0.000 0.281 269 P C -1.015 176.398 177.300 0.188 0.000 1.286 269 P CA 0.539 63.667 63.100 0.047 0.000 0.772 269 P CB 0.504 32.163 31.700 -0.069 0.000 0.862 270 I N 2.235 122.886 120.570 0.134 0.000 2.569 270 I HA 0.427 4.597 4.170 0.000 0.000 0.290 270 I C 0.051 176.198 176.117 0.050 0.000 1.088 270 I CA -0.441 60.926 61.300 0.112 0.000 1.047 270 I CB 2.413 40.471 38.000 0.096 0.000 1.237 270 I HN 0.327 nan 8.210 nan 0.000 0.421 271 S N 3.997 119.715 115.700 0.030 0.000 2.651 271 S HA 0.995 5.465 4.470 0.000 0.000 0.279 271 S C -1.028 173.564 174.600 -0.014 0.000 1.148 271 S CA -0.763 57.436 58.200 -0.002 0.000 0.837 271 S CB 2.623 65.813 63.200 -0.016 0.000 1.138 271 S HN 0.959 nan 8.310 nan 0.000 0.478 272 A N 0.316 123.114 122.820 -0.037 0.000 2.589 272 A HA 0.733 5.054 4.320 0.000 0.000 0.296 272 A C -1.594 175.941 177.584 -0.082 0.000 1.062 272 A CA -0.710 51.298 52.037 -0.048 0.000 0.686 272 A CB 1.499 20.476 19.000 -0.038 0.000 1.282 272 A HN 1.216 nan 8.150 nan 0.000 0.404 273 V N 2.095 121.954 119.914 -0.090 0.000 2.409 273 V HA 0.549 4.669 4.120 0.000 0.000 0.291 273 V C -0.863 175.144 176.094 -0.144 0.000 1.020 273 V CA -0.318 61.905 62.300 -0.129 0.000 0.848 273 V CB 1.133 32.887 31.823 -0.115 0.000 0.990 273 V HN 0.714 nan 8.190 nan 0.000 0.430 274 L N 4.304 125.385 121.223 -0.237 0.000 2.334 274 L HA 0.983 5.324 4.340 0.000 0.000 0.276 274 L C 0.135 176.768 176.870 -0.395 0.000 1.014 274 L CA -0.018 54.647 54.840 -0.293 0.000 0.815 274 L CB 1.889 43.717 42.059 -0.385 0.000 1.268 274 L HN 0.844 nan 8.230 nan 0.000 0.428 275 A N 1.787 124.497 122.820 -0.183 0.000 2.608 275 A HA 0.654 4.974 4.320 0.000 0.000 0.292 275 A C -1.295 176.360 177.584 0.119 0.000 1.066 275 A CA -0.816 51.187 52.037 -0.057 0.000 0.676 275 A CB 1.053 20.002 19.000 -0.086 0.000 1.277 275 A HN 0.522 nan 8.150 nan 0.000 0.413 276 N N 0.745 119.551 118.700 0.176 0.000 2.444 276 N HA 0.140 4.880 4.740 0.000 0.000 0.255 276 N C 0.377 175.938 175.510 0.085 0.000 1.255 276 N CA -0.277 52.850 53.050 0.129 0.000 0.933 276 N CB 0.695 39.244 38.487 0.103 0.000 1.143 276 N HN 0.627 nan 8.380 nan 0.000 0.453 277 D N 0.455 120.900 120.400 0.075 0.000 2.170 277 D HA -0.216 4.424 4.640 0.000 0.000 0.193 277 D C 1.234 177.589 176.300 0.091 0.000 1.004 277 D CA 1.300 55.343 54.000 0.072 0.000 0.860 277 D CB -0.158 40.678 40.800 0.060 0.000 0.931 277 D HN 0.688 nan 8.370 nan 0.000 0.448 278 D N 0.167 120.630 120.400 0.105 0.000 2.221 278 D HA -0.174 4.466 4.640 0.000 0.000 0.204 278 D C 2.165 178.605 176.300 0.235 0.000 0.982 278 D CA 0.771 54.863 54.000 0.153 0.000 0.857 278 D CB -0.307 40.588 40.800 0.159 0.000 0.934 278 D HN 0.327 nan 8.370 nan 0.000 0.475 279 I N -0.496 120.172 120.570 0.163 0.000 2.512 279 I HA -0.069 4.101 4.170 0.000 0.000 0.247 279 I C 2.586 178.784 176.117 0.135 0.000 1.094 279 I CA 0.206 61.598 61.300 0.153 0.000 1.427 279 I CB -0.165 37.776 38.000 -0.099 0.000 1.149 279 I HN -0.132 nan 8.210 nan 0.000 0.438 280 M N 0.890 120.536 119.600 0.076 0.000 2.213 280 M HA -0.108 4.372 4.480 0.000 0.000 0.263 280 M C 1.979 178.321 176.300 0.070 0.000 1.062 280 M CA 1.794 57.127 55.300 0.055 0.000 1.105 280 M CB -0.347 32.274 32.600 0.036 0.000 1.385 280 M HN 0.118 nan 8.290 nan 0.000 0.417 281 L N -0.965 120.308 121.223 0.083 0.000 2.450 281 L HA -0.154 4.186 4.340 0.000 0.000 0.224 281 L C 1.808 178.724 176.870 0.076 0.000 1.149 281 L CA 0.243 55.127 54.840 0.073 0.000 0.816 281 L CB -0.607 41.494 42.059 0.069 0.000 0.932 281 L HN 0.147 nan 8.230 nan 0.000 0.449 282 V N -0.194 119.781 119.914 0.102 0.000 2.913 282 V HA -0.150 3.970 4.120 0.000 0.000 0.260 282 V C 1.300 177.440 176.094 0.076 0.000 1.098 282 V CA 0.739 63.098 62.300 0.098 0.000 1.121 282 V CB -0.492 31.416 31.823 0.143 0.000 0.714 282 V HN 0.235 nan 8.190 nan 0.000 0.487 283 I N 1.571 122.180 120.570 0.064 0.000 2.452 283 I HA 0.174 4.344 4.170 0.000 0.000 0.287 283 I C 0.404 176.539 176.117 0.030 0.000 1.079 283 I CA 0.181 61.506 61.300 0.043 0.000 1.387 283 I CB 0.405 38.422 38.000 0.029 0.000 1.404 283 I HN 0.060 nan 8.210 nan 0.000 0.522 284 K N 7.257 127.672 120.400 0.025 0.000 2.156 284 K HA 0.543 4.863 4.320 0.000 0.000 0.250 284 K C -2.316 174.282 176.600 -0.003 0.000 0.955 284 K CA -2.045 54.252 56.287 0.016 0.000 0.855 284 K CB 1.058 33.571 32.500 0.022 0.000 1.101 284 K HN 0.169 nan 8.250 nan 0.000 0.434 285 P HA 0.154 nan 4.420 nan 0.000 0.267 285 P C 0.483 177.769 177.300 -0.024 0.000 1.200 285 P CA 0.394 63.471 63.100 -0.039 0.000 0.772 285 P CB 0.577 32.260 31.700 -0.030 0.000 0.855 286 G N 0.666 109.437 108.800 -0.049 0.000 3.876 286 G HA2 -0.107 3.854 3.960 0.000 0.000 0.203 286 G HA3 -0.107 3.854 3.960 0.000 0.000 0.203 286 G C -0.202 174.742 174.900 0.073 0.000 1.162 286 G CA -0.405 44.712 45.100 0.030 0.000 0.903 286 G HN 0.666 nan 8.290 nan 0.000 0.390 287 E N 2.217 122.419 120.200 0.004 0.000 2.360 287 E HA 0.429 4.779 4.350 0.000 0.000 0.269 287 E C -1.032 175.521 176.600 -0.079 0.000 1.022 287 E CA 0.062 56.487 56.400 0.041 0.000 0.887 287 E CB 0.888 30.603 29.700 0.025 0.000 0.990 287 E HN 0.548 nan 8.360 nan 0.000 0.426 288 H N 0.936 120.000 119.070 -0.010 0.000 2.569 288 H HA 0.554 5.110 4.556 0.000 0.000 0.357 288 H C 0.547 175.874 175.328 -0.002 0.000 1.153 288 H CA -0.036 56.002 56.048 -0.016 0.000 1.193 288 H CB 2.132 31.878 29.762 -0.026 0.000 1.602 288 H HN 0.731 nan 8.280 nan 0.000 0.523 289 G N 0.159 109.012 108.800 0.088 0.000 2.474 289 G HA2 0.169 4.129 3.960 0.000 0.000 0.205 289 G HA3 0.169 4.129 3.960 0.000 0.000 0.205 289 G C -0.335 174.610 174.900 0.075 0.000 1.934 289 G CA -0.005 45.132 45.100 0.062 0.000 0.713 289 G HN 0.568 nan 8.290 nan 0.000 0.773 290 S N -0.230 115.516 115.700 0.076 0.000 2.482 290 S HA 0.439 4.909 4.470 0.000 0.000 0.303 290 S C 1.438 176.100 174.600 0.103 0.000 1.091 290 S CA 0.500 58.767 58.200 0.113 0.000 1.057 290 S CB 1.462 64.748 63.200 0.144 0.000 1.031 290 S HN 0.728 nan 8.310 nan 0.000 0.485 291 T N 2.310 116.917 114.554 0.088 0.000 2.977 291 T HA -0.091 4.260 4.350 0.000 0.000 0.271 291 T C 1.096 175.747 174.700 -0.082 0.000 1.105 291 T CA 1.148 63.234 62.100 -0.025 0.000 1.116 291 T CB -0.580 68.227 68.868 -0.103 0.000 0.878 291 T HN 0.724 nan 8.240 nan 0.000 0.509 292 Y N 2.026 122.354 120.300 0.045 0.000 2.519 292 Y HA 0.381 4.931 4.550 0.001 0.000 0.287 292 Y C 2.029 177.969 175.900 0.066 0.000 1.128 292 Y CA -0.535 57.611 58.100 0.075 0.000 1.282 292 Y CB -0.432 38.096 38.460 0.114 0.000 1.027 292 Y HN 0.346 nan 8.280 nan 0.000 0.551 293 G N -0.017 108.878 108.800 0.158 0.000 2.272 293 G HA2 0.316 4.276 3.960 0.000 0.000 0.247 293 G HA3 0.316 4.276 3.960 0.000 0.000 0.247 293 G C 1.069 175.995 174.900 0.043 0.000 1.272 293 G CA 0.363 45.517 45.100 0.090 0.000 0.921 293 G HN 0.626 nan 8.290 nan 0.000 0.495 294 G N 1.660 110.482 108.800 0.037 0.000 2.143 294 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 294 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 294 G C 0.440 175.337 174.900 -0.005 0.000 0.991 294 G CA 0.407 45.510 45.100 0.005 0.000 0.689 294 G HN 1.465 nan 8.290 nan 0.000 0.522 295 N N 0.131 118.836 118.700 0.008 0.000 2.453 295 N HA 0.487 5.227 4.740 0.000 0.000 0.253 295 N C -0.581 174.899 175.510 -0.049 0.000 1.252 295 N CA -0.936 52.109 53.050 -0.008 0.000 0.917 295 N CB 0.999 39.515 38.487 0.049 0.000 1.117 295 N HN 0.072 nan 8.380 nan 0.000 0.442 296 P HA -0.190 nan 4.420 nan 0.000 0.216 296 P C 1.356 178.600 177.300 -0.093 0.000 1.150 296 P CA 0.717 63.792 63.100 -0.042 0.000 0.837 296 P CB 0.096 31.789 31.700 -0.011 0.000 0.786 297 L N 0.260 121.407 121.223 -0.128 0.000 2.005 297 L HA -0.016 4.324 4.340 0.000 0.000 0.207 297 L C 2.524 179.168 176.870 -0.377 0.000 1.072 297 L CA 2.083 56.804 54.840 -0.198 0.000 0.744 297 L CB -1.734 40.246 42.059 -0.132 0.000 0.895 297 L HN -0.091 nan 8.230 nan 0.000 0.433 298 A N -0.312 122.125 122.820 -0.638 0.000 1.892 298 A HA -0.232 4.089 4.320 0.000 0.000 0.218 298 A C 2.452 179.890 177.584 -0.245 0.000 1.188 298 A CA 2.354 54.046 52.037 -0.575 0.000 0.631 298 A CB -1.322 17.399 19.000 -0.465 0.000 0.822 298 A HN 0.611 nan 8.150 nan 0.000 0.447 299 A N -1.029 121.690 122.820 -0.169 0.000 1.933 299 A HA -0.056 4.264 4.320 0.000 0.000 0.218 299 A C 2.447 179.961 177.584 -0.117 0.000 1.175 299 A CA 2.138 54.113 52.037 -0.103 0.000 0.628 299 A CB -0.726 18.236 19.000 -0.062 0.000 0.814 299 A HN 0.467 nan 8.150 nan 0.000 0.444 300 S N -0.510 115.114 115.700 -0.126 0.000 2.395 300 S HA 0.017 4.488 4.470 0.000 0.000 0.225 300 S C 1.783 176.297 174.600 -0.143 0.000 1.027 300 S CA 0.986 59.111 58.200 -0.124 0.000 0.965 300 S CB -0.400 62.743 63.200 -0.096 0.000 0.812 300 S HN 0.525 nan 8.310 nan 0.000 0.482 301 I N 0.949 121.432 120.570 -0.146 0.000 2.163 301 I HA -0.269 3.901 4.170 0.000 0.000 0.243 301 I C 2.675 178.709 176.117 -0.137 0.000 1.085 301 I CA 0.947 62.165 61.300 -0.136 0.000 1.347 301 I CB -0.381 37.561 38.000 -0.098 0.000 1.044 301 I HN 0.420 nan 8.210 nan 0.000 0.408 302 C N 0.236 119.461 119.300 -0.125 0.000 2.425 302 C HA -0.110 4.350 4.460 0.000 0.000 0.277 302 C C 2.879 177.769 174.990 -0.167 0.000 1.280 302 C CA 0.840 59.796 59.018 -0.104 0.000 1.744 302 C CB -0.696 27.003 27.740 -0.068 0.000 1.989 302 C HN 0.368 nan 8.230 nan 0.000 0.491 303 V N 0.679 120.439 119.914 -0.257 0.000 2.358 303 V HA -0.143 3.977 4.120 0.000 0.000 0.246 303 V C 2.571 178.396 176.094 -0.447 0.000 1.047 303 V CA 2.457 64.445 62.300 -0.519 0.000 1.035 303 V CB -0.749 30.748 31.823 -0.544 0.000 0.658 303 V HN 0.597 nan 8.190 nan 0.000 0.452 304 E N 0.580 120.610 120.200 -0.284 0.000 2.107 304 E HA -0.111 4.239 4.350 0.000 0.000 0.191 304 E C 2.128 178.603 176.600 -0.208 0.000 0.982 304 E CA 1.424 57.687 56.400 -0.229 0.000 0.809 304 E CB -0.439 29.146 29.700 -0.193 0.000 0.756 304 E HN 0.501 nan 8.360 nan 0.000 0.459 305 A N 0.360 123.071 122.820 -0.182 0.000 1.908 305 A HA -0.147 4.173 4.320 0.000 0.000 0.218 305 A C 2.245 179.769 177.584 -0.101 0.000 1.181 305 A CA 1.533 53.483 52.037 -0.145 0.000 0.627 305 A CB -0.712 18.233 19.000 -0.090 0.000 0.818 305 A HN 0.337 nan 8.150 nan 0.000 0.445 306 L N -0.529 120.655 121.223 -0.065 0.000 2.156 306 L HA -0.122 4.218 4.340 0.000 0.000 0.208 306 L C 2.239 179.142 176.870 0.054 0.000 1.095 306 L CA 0.825 55.688 54.840 0.038 0.000 0.770 306 L CB -0.534 41.642 42.059 0.195 0.000 0.914 306 L HN 0.302 nan 8.230 nan 0.000 0.439 307 N N -0.190 118.495 118.700 -0.025 0.000 2.166 307 N HA -0.131 4.609 4.740 0.000 0.000 0.186 307 N C 1.903 177.385 175.510 -0.046 0.000 1.019 307 N CA 1.092 54.139 53.050 -0.005 0.000 0.856 307 N CB -0.277 38.160 38.487 -0.084 0.000 0.993 307 N HN 0.070 nan 8.380 nan 0.000 0.426 308 V N 1.722 121.559 119.914 -0.128 0.000 2.343 308 V HA -0.141 3.979 4.120 0.000 0.000 0.247 308 V C 2.413 178.450 176.094 -0.096 0.000 1.051 308 V CA 0.946 63.131 62.300 -0.191 0.000 1.036 308 V CB -0.414 31.142 31.823 -0.444 0.000 0.654 308 V HN 0.323 nan 8.190 nan 0.000 0.451 309 L N -0.359 120.824 121.223 -0.066 0.000 2.012 309 L HA -0.182 4.158 4.340 0.000 0.000 0.210 309 L C 2.240 179.109 176.870 -0.001 0.000 1.073 309 L CA 2.323 57.148 54.840 -0.025 0.000 0.748 309 L CB -0.474 41.578 42.059 -0.012 0.000 0.891 309 L HN 0.287 nan 8.230 nan 0.000 0.431 310 I N -0.187 120.393 120.570 0.016 0.000 2.235 310 I HA -0.241 3.930 4.170 0.000 0.000 0.241 310 I C 2.051 178.178 176.117 0.018 0.000 1.085 310 I CA 0.813 62.128 61.300 0.025 0.000 1.378 310 I CB -0.393 37.635 38.000 0.048 0.000 1.076 310 I HN 0.259 nan 8.210 nan 0.000 0.415 311 N N 0.838 119.548 118.700 0.016 0.000 2.309 311 N HA -0.139 4.601 4.740 0.000 0.000 0.182 311 N C 1.378 176.898 175.510 0.018 0.000 1.018 311 N CA 1.060 54.119 53.050 0.015 0.000 0.876 311 N CB -0.176 38.319 38.487 0.012 0.000 0.972 311 N HN 0.466 nan 8.380 nan 0.000 0.434 312 E N 0.452 120.662 120.200 0.017 0.000 2.479 312 E HA 0.086 4.436 4.350 0.000 0.000 0.193 312 E C -0.279 176.333 176.600 0.021 0.000 1.049 312 E CA -0.063 56.355 56.400 0.030 0.000 0.870 312 E CB 0.182 29.913 29.700 0.053 0.000 0.944 312 E HN 0.164 nan 8.360 nan 0.000 0.492 313 K N 0.346 120.754 120.400 0.014 0.000 3.096 313 K HA -0.201 4.120 4.320 0.000 0.000 0.266 313 K C 0.739 177.344 176.600 0.008 0.000 1.043 313 K CA -0.024 56.269 56.287 0.011 0.000 0.758 313 K CB -1.589 30.918 32.500 0.011 0.000 1.260 313 K HN 0.192 nan 8.250 nan 0.000 0.481 314 L N -1.308 119.918 121.223 0.006 0.000 2.141 314 L HA -0.231 4.109 4.340 0.000 0.000 0.209 314 L C 2.368 179.237 176.870 -0.003 0.000 1.094 314 L CA 1.343 56.182 54.840 -0.001 0.000 0.763 314 L CB -0.371 41.686 42.059 -0.005 0.000 0.908 314 L HN 0.519 nan 8.230 nan 0.000 0.437 315 C N 0.177 119.478 119.300 0.002 0.000 2.429 315 C HA -0.149 4.312 4.460 0.000 0.000 0.277 315 C C 2.665 177.662 174.990 0.012 0.000 1.262 315 C CA 0.751 59.773 59.018 0.006 0.000 1.733 315 C CB -0.660 27.083 27.740 0.006 0.000 2.010 315 C HN 0.512 nan 8.230 nan 0.000 0.483 316 E N 0.990 121.196 120.200 0.009 0.000 2.072 316 E HA -0.145 4.206 4.350 0.000 0.000 0.191 316 E C 1.881 178.489 176.600 0.013 0.000 0.985 316 E CA 1.060 57.467 56.400 0.012 0.000 0.801 316 E CB -0.407 29.299 29.700 0.009 0.000 0.750 316 E HN 0.603 nan 8.360 nan 0.000 0.452 317 N N 0.121 118.825 118.700 0.006 0.000 2.149 317 N HA -0.158 4.583 4.740 0.000 0.000 0.188 317 N C 1.513 177.020 175.510 -0.005 0.000 1.019 317 N CA 1.500 54.550 53.050 -0.000 0.000 0.857 317 N CB -0.147 38.335 38.487 -0.009 0.000 0.997 317 N HN 0.189 nan 8.380 nan 0.000 0.426 318 A N 0.329 123.147 122.820 -0.005 0.000 1.897 318 A HA -0.062 4.258 4.320 0.000 0.000 0.215 318 A C 2.114 179.714 177.584 0.027 0.000 1.181 318 A CA 1.081 53.115 52.037 -0.005 0.000 0.620 318 A CB -0.501 18.497 19.000 -0.005 0.000 0.821 318 A HN 0.261 nan 8.150 nan 0.000 0.443 319 E N 0.026 120.254 120.200 0.046 0.000 2.051 319 E HA -0.187 4.163 4.350 0.000 0.000 0.192 319 E C 1.995 178.626 176.600 0.051 0.000 0.991 319 E CA 1.412 57.853 56.400 0.068 0.000 0.799 319 E CB -0.235 29.511 29.700 0.076 0.000 0.748 319 E HN 0.664 nan 8.360 nan 0.000 0.449 320 K N 0.542 120.964 120.400 0.037 0.000 1.969 320 K HA -0.080 4.240 4.320 0.000 0.000 0.216 320 K C 2.304 178.928 176.600 0.040 0.000 1.048 320 K CA 1.182 57.489 56.287 0.034 0.000 0.948 320 K CB -0.224 32.290 32.500 0.024 0.000 0.726 320 K HN 0.031 nan 8.250 nan 0.000 0.442 321 L N 0.107 121.349 121.223 0.031 0.000 2.362 321 L HA -0.053 4.288 4.340 0.000 0.000 0.219 321 L C 2.352 179.268 176.870 0.077 0.000 1.134 321 L CA 0.790 55.653 54.840 0.039 0.000 0.807 321 L CB -0.565 41.492 42.059 -0.004 0.000 0.927 321 L HN 0.489 nan 8.230 nan 0.000 0.447 322 G N 0.202 109.044 108.800 0.071 0.000 2.434 322 G HA2 -0.159 3.802 3.960 0.000 0.000 0.214 322 G HA3 -0.159 3.802 3.960 0.000 0.000 0.214 322 G C 1.578 176.575 174.900 0.161 0.000 1.202 322 G CA 0.686 45.855 45.100 0.114 0.000 0.788 322 G HN 0.420 nan 8.290 nan 0.000 0.539 323 G N 1.813 110.672 108.800 0.098 0.000 2.514 323 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 323 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 323 G C 0.158 175.102 174.900 0.074 0.000 1.198 323 G CA 1.474 46.617 45.100 0.072 0.000 0.780 323 G HN 0.425 nan 8.290 nan 0.000 0.565 324 P HA -0.125 nan 4.420 nan 0.000 0.215 324 P C 1.666 179.026 177.300 0.100 0.000 1.153 324 P CA 0.880 64.026 63.100 0.076 0.000 0.853 324 P CB -0.176 31.573 31.700 0.082 0.000 0.788 325 F N 0.271 120.230 119.950 0.015 0.000 2.134 325 F HA -0.154 4.374 4.527 0.000 0.000 0.299 325 F C 1.894 177.706 175.800 0.021 0.000 1.097 325 F CA 1.223 59.236 58.000 0.022 0.000 1.264 325 F CB -0.960 38.058 39.000 0.031 0.000 1.001 325 F HN -0.234 nan 8.300 nan 0.000 0.479 326 L N 0.486 121.640 121.223 -0.114 0.000 2.291 326 L HA -0.053 4.287 4.340 0.000 0.000 0.214 326 L C 2.240 179.013 176.870 -0.161 0.000 1.120 326 L CA 1.311 56.023 54.840 -0.213 0.000 0.799 326 L CB -0.814 41.234 42.059 -0.017 0.000 0.925 326 L HN 0.103 nan 8.230 nan 0.000 0.446 327 E N 0.061 120.208 120.200 -0.089 0.000 2.007 327 E HA -0.227 4.123 4.350 0.000 0.000 0.194 327 E C 1.872 178.415 176.600 -0.095 0.000 0.999 327 E CA 1.677 58.038 56.400 -0.066 0.000 0.811 327 E CB -0.367 29.317 29.700 -0.025 0.000 0.762 327 E HN 0.591 nan 8.360 nan 0.000 0.450 328 N N 0.907 119.545 118.700 -0.104 0.000 2.036 328 N HA -0.205 4.536 4.740 0.000 0.000 0.199 328 N C 2.089 177.510 175.510 -0.148 0.000 1.036 328 N CA 1.468 54.454 53.050 -0.108 0.000 0.870 328 N CB -0.436 37.995 38.487 -0.093 0.000 1.055 328 N HN 0.055 nan 8.380 nan 0.000 0.436 329 L N 0.760 121.827 121.223 -0.260 0.000 2.013 329 L HA -0.252 4.088 4.340 0.000 0.000 0.212 329 L C 2.290 179.065 176.870 -0.158 0.000 1.073 329 L CA 1.427 56.117 54.840 -0.249 0.000 0.753 329 L CB -0.377 41.445 42.059 -0.395 0.000 0.890 329 L HN 0.248 nan 8.230 nan 0.000 0.432 330 K N -0.293 120.020 120.400 -0.145 0.000 2.063 330 K HA -0.204 4.116 4.320 0.000 0.000 0.208 330 K C 2.193 178.750 176.600 -0.072 0.000 1.048 330 K CA 1.647 57.875 56.287 -0.099 0.000 0.928 330 K CB -0.041 32.410 32.500 -0.082 0.000 0.713 330 K HN 0.236 nan 8.250 nan 0.000 0.442 331 R N -0.167 120.294 120.500 -0.066 0.000 2.210 331 R HA -0.001 4.339 4.340 0.000 0.000 0.203 331 R C 1.712 177.990 176.300 -0.037 0.000 1.010 331 R CA 0.540 56.614 56.100 -0.044 0.000 1.008 331 R CB 0.222 30.500 30.300 -0.036 0.000 0.923 331 R HN 0.160 nan 8.270 nan 0.000 0.469 332 E N 0.148 120.320 120.200 -0.047 0.000 2.371 332 E HA 0.053 4.403 4.350 0.000 0.000 0.194 332 E C 0.547 177.134 176.600 -0.021 0.000 1.012 332 E CA 0.531 56.911 56.400 -0.032 0.000 0.860 332 E CB 0.445 30.121 29.700 -0.040 0.000 0.811 332 E HN 0.197 nan 8.360 nan 0.000 0.502 333 L N 0.607 121.811 121.223 -0.033 0.000 3.066 333 L HA 0.198 4.538 4.340 0.000 0.000 0.265 333 L C 1.522 178.379 176.870 -0.022 0.000 1.232 333 L CA -0.169 54.660 54.840 -0.019 0.000 1.031 333 L CB 0.272 42.312 42.059 -0.032 0.000 1.379 333 L HN 0.033 nan 8.230 nan 0.000 0.563 334 K N -0.966 119.420 120.400 -0.023 0.000 2.148 334 K HA -0.087 4.233 4.320 0.000 0.000 0.204 334 K C 0.233 176.827 176.600 -0.011 0.000 1.050 334 K CA 1.196 57.470 56.287 -0.022 0.000 0.942 334 K CB 0.109 32.596 32.500 -0.022 0.000 0.724 334 K HN 0.187 nan 8.250 nan 0.000 0.446 335 D N 1.369 121.768 120.400 -0.002 0.000 2.463 335 D HA 0.023 4.663 4.640 0.000 0.000 0.224 335 D C -0.531 175.779 176.300 0.017 0.000 1.174 335 D CA 0.077 54.080 54.000 0.005 0.000 0.829 335 D CB 0.845 41.648 40.800 0.005 0.000 0.993 335 D HN 0.119 nan 8.370 nan 0.000 0.497 336 S N 0.936 116.649 115.700 0.022 0.000 2.474 336 S HA 0.076 4.546 4.470 0.000 0.000 0.276 336 S C 1.153 175.780 174.600 0.046 0.000 1.227 336 S CA -0.427 57.800 58.200 0.045 0.000 1.050 336 S CB 1.481 64.720 63.200 0.065 0.000 0.939 336 S HN 0.019 nan 8.310 nan 0.000 0.490 337 K N 4.198 124.630 120.400 0.053 0.000 2.432 337 K HA 0.089 4.410 4.320 0.000 0.000 0.196 337 K C 1.517 178.159 176.600 0.069 0.000 1.038 337 K CA 1.271 57.587 56.287 0.048 0.000 0.986 337 K CB -0.166 32.357 32.500 0.039 0.000 0.782 337 K HN 0.890 nan 8.250 nan 0.000 0.485 338 I N -2.868 117.769 120.570 0.111 0.000 3.228 338 I HA 0.121 4.291 4.170 0.000 0.000 0.279 338 I C 0.028 176.265 176.117 0.201 0.000 1.221 338 I CA -0.365 61.036 61.300 0.169 0.000 1.458 338 I CB 0.413 38.539 38.000 0.210 0.000 1.105 338 I HN -0.291 nan 8.210 nan 0.000 0.445 339 V N 3.287 123.266 119.914 0.108 0.000 2.439 339 V HA 0.114 4.234 4.120 0.000 0.000 0.271 339 V C 1.405 177.450 176.094 -0.081 0.000 1.040 339 V CA 0.114 62.371 62.300 -0.070 0.000 1.002 339 V CB 0.877 32.637 31.823 -0.104 0.000 1.000 339 V HN 0.444 nan 8.190 nan 0.000 0.477 340 R N 3.901 124.325 120.500 -0.126 0.000 2.090 340 R HA 0.135 4.476 4.340 0.000 0.000 0.219 340 R C 0.259 176.499 176.300 -0.100 0.000 1.100 340 R CA 1.040 57.092 56.100 -0.080 0.000 0.991 340 R CB 0.258 30.527 30.300 -0.052 0.000 0.893 340 R HN 0.730 nan 8.270 nan 0.000 0.443 341 D N -1.398 118.908 120.400 -0.156 0.000 2.717 341 D HA 0.286 4.926 4.640 0.000 0.000 0.223 341 D C -1.841 174.361 176.300 -0.165 0.000 1.240 341 D CA -0.459 53.465 54.000 -0.127 0.000 0.801 341 D CB 2.497 43.245 40.800 -0.087 0.000 1.556 341 D HN -0.123 nan 8.370 nan 0.000 0.462 342 V N 3.826 123.666 119.914 -0.122 0.000 2.409 342 V HA 0.599 4.720 4.120 0.000 0.000 0.290 342 V C 0.126 176.178 176.094 -0.071 0.000 1.017 342 V CA -0.647 61.583 62.300 -0.117 0.000 0.841 342 V CB 1.269 33.013 31.823 -0.131 0.000 1.003 342 V HN 0.594 nan 8.190 nan 0.000 0.426 343 R N 3.144 123.618 120.500 -0.043 0.000 2.947 343 R HA 1.020 5.360 4.340 0.000 0.000 0.253 343 R C 0.047 176.359 176.300 0.021 0.000 1.208 343 R CA -0.406 55.688 56.100 -0.011 0.000 1.012 343 R CB 2.196 32.492 30.300 -0.007 0.000 1.267 343 R HN 1.086 nan 8.270 nan 0.000 0.473 344 G N -0.012 108.807 108.800 0.033 0.000 2.346 344 G HA2 0.179 4.139 3.960 0.000 0.000 0.294 344 G HA3 0.179 4.139 3.960 0.000 0.000 0.294 344 G C -1.861 173.065 174.900 0.043 0.000 1.294 344 G CA -0.541 44.590 45.100 0.052 0.000 0.962 344 G HN 0.673 nan 8.290 nan 0.000 0.508 345 K N -0.614 119.814 120.400 0.046 0.000 2.525 345 K HA 0.595 4.915 4.320 0.000 0.000 0.254 345 K C 1.021 177.647 176.600 0.043 0.000 0.934 345 K CA 0.837 57.131 56.287 0.012 0.000 0.802 345 K CB 1.417 33.892 32.500 -0.041 0.000 1.295 345 K HN 2.437 nan 8.250 nan 0.000 0.433 346 G N 2.451 111.279 108.800 0.047 0.000 2.672 346 G HA2 -0.324 3.636 3.960 0.000 0.000 0.332 346 G HA3 -0.324 3.636 3.960 0.000 0.000 0.332 346 G C -0.085 174.845 174.900 0.050 0.000 1.213 346 G CA 0.597 45.736 45.100 0.064 0.000 0.980 346 G HN 0.471 nan 8.290 nan 0.000 0.548 347 L N 0.020 121.250 121.223 0.013 0.000 3.066 347 L HA 0.557 4.897 4.340 0.000 0.000 0.265 347 L C 0.282 177.134 176.870 -0.030 0.000 1.232 347 L CA -0.114 54.697 54.840 -0.049 0.000 1.031 347 L CB 0.732 42.710 42.059 -0.134 0.000 1.379 347 L HN 0.482 nan 8.230 nan 0.000 0.563 348 L N 0.370 121.609 121.223 0.027 0.000 2.360 348 L HA 0.462 4.803 4.340 0.000 0.000 0.265 348 L C -0.505 176.408 176.870 0.072 0.000 1.066 348 L CA 0.043 54.908 54.840 0.041 0.000 0.929 348 L CB 0.250 42.340 42.059 0.052 0.000 1.306 348 L HN 0.113 nan 8.230 nan 0.000 0.434 349 C N 2.453 121.812 119.300 0.099 0.000 2.913 349 C HA 1.017 5.477 4.460 0.000 0.000 0.322 349 C C 0.166 175.229 174.990 0.121 0.000 1.292 349 C CA -0.606 58.492 59.018 0.134 0.000 1.649 349 C CB 1.341 29.231 27.740 0.251 0.000 2.139 349 C HN 0.907 nan 8.230 nan 0.000 0.475 350 A N 0.833 123.706 122.820 0.089 0.000 2.604 350 A HA 0.859 5.179 4.320 0.000 0.000 0.295 350 A C -1.224 176.357 177.584 -0.005 0.000 1.067 350 A CA -0.450 51.626 52.037 0.065 0.000 0.683 350 A CB 0.973 20.002 19.000 0.048 0.000 1.281 350 A HN 1.105 nan 8.150 nan 0.000 0.407 351 I N -1.018 119.524 120.570 -0.048 0.000 2.406 351 I HA 0.677 4.847 4.170 0.000 0.000 0.290 351 I C -0.299 175.588 176.117 -0.383 0.000 0.999 351 I CA -0.376 60.773 61.300 -0.253 0.000 1.124 351 I CB 1.734 39.531 38.000 -0.340 0.000 1.289 351 I HN 0.791 nan 8.210 nan 0.000 0.441 352 E N 5.629 125.604 120.200 -0.376 0.000 2.216 352 E HA 0.496 4.846 4.350 0.000 0.000 0.279 352 E C -1.752 174.587 176.600 -0.435 0.000 0.997 352 E CA -0.632 55.609 56.400 -0.265 0.000 0.817 352 E CB 1.432 31.064 29.700 -0.113 0.000 1.096 352 E HN 0.591 nan 8.360 nan 0.000 0.393 353 F N 1.999 121.943 119.950 -0.009 0.000 2.507 353 F HA 0.354 4.881 4.527 0.000 0.000 0.327 353 F C 0.462 176.256 175.800 -0.010 0.000 1.068 353 F CA -0.963 57.028 58.000 -0.016 0.000 0.965 353 F CB 1.433 40.411 39.000 -0.037 0.000 1.192 353 F HN 0.214 nan 8.300 nan 0.000 0.476 354 K N 1.724 122.242 120.400 0.197 0.000 2.228 354 K HA 0.042 4.362 4.320 0.000 0.000 0.284 354 K C 0.837 177.502 176.600 0.108 0.000 1.088 354 K CA 0.028 56.383 56.287 0.114 0.000 0.941 354 K CB 0.024 32.574 32.500 0.083 0.000 1.158 354 K HN 0.677 nan 8.250 nan 0.000 0.438 355 N N 2.398 121.152 118.700 0.090 0.000 2.094 355 N HA -0.237 4.503 4.740 0.000 0.000 0.191 355 N C 0.612 176.147 175.510 0.041 0.000 1.023 355 N CA 1.439 54.526 53.050 0.062 0.000 0.857 355 N CB 0.278 38.799 38.487 0.056 0.000 1.013 355 N HN 0.452 nan 8.380 nan 0.000 0.426 356 E N 0.334 120.558 120.200 0.040 0.000 2.265 356 E HA -0.133 4.218 4.350 0.000 0.000 0.196 356 E C 1.533 178.153 176.600 0.033 0.000 0.996 356 E CA 0.821 57.240 56.400 0.032 0.000 0.832 356 E CB -0.073 29.644 29.700 0.029 0.000 0.756 356 E HN 0.502 nan 8.360 nan 0.000 0.491 357 L N -0.453 120.795 121.223 0.042 0.000 2.575 357 L HA 0.233 4.573 4.340 0.000 0.000 0.228 357 L C 0.217 177.113 176.870 0.044 0.000 1.075 357 L CA -0.272 54.596 54.840 0.046 0.000 0.867 357 L CB 0.409 42.504 42.059 0.059 0.000 1.097 357 L HN -0.004 nan 8.230 nan 0.000 0.485 358 V N -4.001 115.923 119.914 0.017 0.000 3.049 358 V HA 0.437 4.557 4.120 0.000 0.000 0.309 358 V C -0.815 175.224 176.094 -0.092 0.000 1.148 358 V CA -0.937 61.335 62.300 -0.046 0.000 0.990 358 V CB 2.047 33.761 31.823 -0.181 0.000 1.039 358 V HN 0.072 nan 8.190 nan 0.000 0.430 359 N N 1.844 120.475 118.700 -0.114 0.000 2.437 359 N HA 0.241 4.981 4.740 0.000 0.000 0.243 359 N C 0.691 176.051 175.510 -0.250 0.000 1.041 359 N CA -0.078 52.904 53.050 -0.113 0.000 0.940 359 N CB 1.855 40.323 38.487 -0.033 0.000 1.133 359 N HN 0.632 nan 8.380 nan 0.000 0.506 360 V N 4.357 124.140 119.914 -0.219 0.000 2.626 360 V HA -0.193 3.927 4.120 0.000 0.000 0.252 360 V C 2.277 178.234 176.094 -0.230 0.000 1.067 360 V CA 0.856 62.973 62.300 -0.304 0.000 1.081 360 V CB -0.503 31.233 31.823 -0.145 0.000 0.686 360 V HN 0.599 nan 8.190 nan 0.000 0.468 361 L N 0.475 121.621 121.223 -0.129 0.000 2.046 361 L HA -0.162 4.179 4.340 0.000 0.000 0.208 361 L C 2.043 178.858 176.870 -0.092 0.000 1.077 361 L CA 2.065 56.856 54.840 -0.081 0.000 0.747 361 L CB -0.832 41.206 42.059 -0.035 0.000 0.896 361 L HN 0.259 nan 8.230 nan 0.000 0.432 362 D N -0.083 120.254 120.400 -0.105 0.000 2.144 362 D HA -0.187 4.453 4.640 0.000 0.000 0.199 362 D C 2.293 178.520 176.300 -0.123 0.000 0.984 362 D CA 1.926 55.909 54.000 -0.028 0.000 0.834 362 D CB -0.165 40.701 40.800 0.110 0.000 0.955 362 D HN 0.482 nan 8.370 nan 0.000 0.465 363 I N 0.448 120.692 120.570 -0.543 0.000 2.226 363 I HA -0.295 3.875 4.170 0.000 0.000 0.245 363 I C 2.515 178.517 176.117 -0.192 0.000 1.100 363 I CA 0.670 61.605 61.300 -0.607 0.000 1.374 363 I CB -0.305 37.154 38.000 -0.902 0.000 1.057 363 I HN 0.065 nan 8.210 nan 0.000 0.413 364 C N 0.743 119.953 119.300 -0.151 0.000 2.413 364 C HA -0.143 4.317 4.460 0.000 0.000 0.276 364 C C 2.761 177.739 174.990 -0.021 0.000 1.236 364 C CA 0.686 59.668 59.018 -0.059 0.000 1.735 364 C CB -1.015 26.699 27.740 -0.043 0.000 2.031 364 C HN 0.460 nan 8.230 nan 0.000 0.474 365 L N 0.570 121.787 121.223 -0.010 0.000 2.083 365 L HA -0.153 4.187 4.340 0.000 0.000 0.209 365 L C 2.585 179.474 176.870 0.030 0.000 1.083 365 L CA 1.382 56.231 54.840 0.016 0.000 0.752 365 L CB -0.617 41.458 42.059 0.027 0.000 0.899 365 L HN 0.267 nan 8.230 nan 0.000 0.433 366 K N 0.315 120.752 120.400 0.062 0.000 2.025 366 K HA -0.145 4.175 4.320 0.000 0.000 0.207 366 K C 1.952 178.563 176.600 0.019 0.000 1.049 366 K CA 1.111 57.422 56.287 0.040 0.000 0.933 366 K CB -0.326 32.295 32.500 0.201 0.000 0.714 366 K HN -0.065 nan 8.250 nan 0.000 0.438 367 L N 1.893 123.137 121.223 0.034 0.000 2.021 367 L HA -0.245 4.096 4.340 0.000 0.000 0.215 367 L C 2.285 179.188 176.870 0.055 0.000 1.074 367 L CA 1.906 56.761 54.840 0.024 0.000 0.760 367 L CB -1.017 41.046 42.059 0.007 0.000 0.889 367 L HN 0.317 nan 8.230 nan 0.000 0.433 368 K N -0.238 120.201 120.400 0.065 0.000 2.009 368 K HA -0.265 4.055 4.320 0.000 0.000 0.210 368 K C 2.069 178.782 176.600 0.189 0.000 1.049 368 K CA 1.982 58.352 56.287 0.138 0.000 0.929 368 K CB -0.188 32.346 32.500 0.056 0.000 0.714 368 K HN 0.435 nan 8.250 nan 0.000 0.440 369 E N 0.538 120.787 120.200 0.082 0.000 2.097 369 E HA -0.208 4.143 4.350 0.000 0.000 0.196 369 E C 0.940 177.541 176.600 0.002 0.000 1.000 369 E CA 1.696 58.114 56.400 0.030 0.000 0.804 369 E CB -0.078 29.595 29.700 -0.045 0.000 0.740 369 E HN 0.463 nan 8.360 nan 0.000 0.454 370 N N -1.030 117.672 118.700 0.003 0.000 2.370 370 N HA 0.092 4.832 4.740 0.000 0.000 0.198 370 N C 0.219 175.741 175.510 0.021 0.000 1.156 370 N CA 0.247 53.292 53.050 -0.008 0.000 0.839 370 N CB 0.792 39.269 38.487 -0.016 0.000 0.989 370 N HN 0.282 nan 8.380 nan 0.000 0.468 371 G N 1.247 110.082 108.800 0.058 0.000 2.165 371 G HA2 -0.242 3.719 3.960 0.000 0.000 0.226 371 G HA3 -0.242 3.719 3.960 0.000 0.000 0.226 371 G C -0.436 174.612 174.900 0.246 0.000 1.035 371 G CA -0.309 44.831 45.100 0.066 0.000 0.744 371 G HN 0.295 nan 8.290 nan 0.000 0.501 372 L N 0.960 122.318 121.223 0.225 0.000 2.439 372 L HA 0.788 5.128 4.340 0.000 0.000 0.270 372 L C 0.111 177.060 176.870 0.132 0.000 0.972 372 L CA -1.377 53.560 54.840 0.163 0.000 0.836 372 L CB 1.347 43.355 42.059 -0.085 0.000 1.255 372 L HN 0.357 nan 8.230 nan 0.000 0.404 373 I N 1.856 122.516 120.570 0.149 0.000 2.377 373 I HA 0.832 5.003 4.170 0.000 0.000 0.293 373 I C -0.471 175.690 176.117 0.074 0.000 0.987 373 I CA 0.051 61.380 61.300 0.048 0.000 1.185 373 I CB 1.828 39.779 38.000 -0.082 0.000 1.341 373 I HN 0.632 nan 8.210 nan 0.000 0.455 374 T N 2.898 117.473 114.554 0.034 0.000 2.618 374 T HA 0.626 4.976 4.350 0.000 0.000 0.293 374 T C -0.446 174.249 174.700 -0.008 0.000 1.093 374 T CA -1.100 61.014 62.100 0.023 0.000 1.061 374 T CB 1.714 70.624 68.868 0.071 0.000 1.498 374 T HN 0.574 nan 8.240 nan 0.000 0.494 375 R N 0.891 121.385 120.500 -0.009 0.000 2.867 375 R HA 0.661 5.002 4.340 0.000 0.000 0.268 375 R C -1.344 174.985 176.300 0.048 0.000 1.014 375 R CA -0.654 55.456 56.100 0.017 0.000 0.946 375 R CB 1.942 32.264 30.300 0.036 0.000 1.208 375 R HN 1.055 nan 8.270 nan 0.000 0.477 376 D N -1.163 119.272 120.400 0.057 0.000 2.442 376 D HA 0.534 5.175 4.640 0.000 0.000 0.254 376 D C -0.549 175.804 176.300 0.089 0.000 1.069 376 D CA -0.715 53.333 54.000 0.081 0.000 1.017 376 D CB 1.278 42.117 40.800 0.065 0.000 1.172 376 D HN 0.206 nan 8.370 nan 0.000 0.561 377 V N -3.589 116.392 119.914 0.110 0.000 2.789 377 V HA 0.504 4.624 4.120 0.000 0.000 0.311 377 V C -0.562 175.630 176.094 0.164 0.000 1.073 377 V CA -0.977 61.385 62.300 0.104 0.000 0.921 377 V CB 0.917 32.844 31.823 0.173 0.000 1.009 377 V HN 0.895 nan 8.190 nan 0.000 0.426 378 H N 1.229 120.322 119.070 0.038 0.000 2.921 378 H HA -0.147 4.409 4.556 0.000 0.000 0.281 378 H C 0.448 175.794 175.328 0.030 0.000 1.165 378 H CA 1.045 57.110 56.048 0.028 0.000 1.151 378 H CB -1.526 28.250 29.762 0.023 0.000 1.311 378 H HN 1.085 nan 8.280 nan 0.000 0.361 379 D N -1.379 119.077 120.400 0.094 0.000 2.911 379 D HA -0.231 4.410 4.640 0.000 0.000 0.227 379 D C 1.051 177.402 176.300 0.085 0.000 1.164 379 D CA 1.787 55.826 54.000 0.065 0.000 0.782 379 D CB -0.902 39.925 40.800 0.045 0.000 1.094 379 D HN 0.891 nan 8.370 nan 0.000 0.425 380 K N -2.758 117.719 120.400 0.128 0.000 2.590 380 K HA 0.153 4.474 4.320 0.000 0.000 0.218 380 K C 0.056 176.792 176.600 0.227 0.000 1.536 380 K CA -0.186 56.196 56.287 0.159 0.000 1.013 380 K CB 0.883 33.456 32.500 0.122 0.000 1.265 380 K HN -0.017 nan 8.250 nan 0.000 0.603 381 T N 2.328 116.997 114.554 0.191 0.000 2.841 381 T HA 0.509 4.859 4.350 0.000 0.000 0.285 381 T C -0.633 174.176 174.700 0.183 0.000 0.991 381 T CA -0.550 61.653 62.100 0.171 0.000 0.966 381 T CB 1.735 70.664 68.868 0.103 0.000 0.962 381 T HN 0.089 nan 8.240 nan 0.000 0.438 382 I N 3.259 123.962 120.570 0.220 0.000 2.331 382 I HA 0.348 4.518 4.170 0.000 0.000 0.292 382 I C 0.650 176.855 176.117 0.147 0.000 0.998 382 I CA -1.015 60.400 61.300 0.191 0.000 1.267 382 I CB 0.890 39.047 38.000 0.262 0.000 1.386 382 I HN 0.274 nan 8.210 nan 0.000 0.476 383 R N 6.635 127.207 120.500 0.121 0.000 2.489 383 R HA 0.291 4.632 4.340 0.000 0.000 0.287 383 R C -0.679 175.722 176.300 0.167 0.000 1.053 383 R CA -0.032 56.133 56.100 0.109 0.000 1.036 383 R CB 0.357 30.687 30.300 0.050 0.000 0.966 383 R HN 0.555 nan 8.270 nan 0.000 0.432 384 L N 3.263 124.603 121.223 0.195 0.000 2.445 384 L HA 0.256 4.596 4.340 0.000 0.000 0.252 384 L C -0.036 176.896 176.870 0.104 0.000 1.105 384 L CA -0.349 54.696 54.840 0.342 0.000 0.943 384 L CB 1.293 43.632 42.059 0.466 0.000 1.277 384 L HN 0.607 nan 8.230 nan 0.000 0.465 385 T N -1.274 113.240 114.554 -0.066 0.000 3.317 385 T HA 0.392 4.742 4.350 0.000 0.000 0.361 385 T C -2.625 171.829 174.700 -0.410 0.000 1.499 385 T CA -1.782 60.191 62.100 -0.212 0.000 1.529 385 T CB 0.896 69.702 68.868 -0.104 0.000 0.997 385 T HN 0.074 nan 8.240 nan 0.000 0.624 386 P HA 0.402 nan 4.420 nan 0.000 0.276 386 P C -2.752 174.304 177.300 -0.407 0.000 1.252 386 P CA -1.783 60.845 63.100 -0.787 0.000 0.802 386 P CB 0.040 30.992 31.700 -1.248 0.000 1.035 387 P HA 0.090 nan 4.420 nan 0.000 0.269 387 P C 1.002 178.194 177.300 -0.181 0.000 1.217 387 P CA 0.252 63.234 63.100 -0.196 0.000 0.783 387 P CB 0.235 31.844 31.700 -0.151 0.000 0.898 388 L N 1.101 122.251 121.223 -0.122 0.000 2.395 388 L HA -0.046 4.294 4.340 0.000 0.000 0.218 388 L C 1.837 178.662 176.870 -0.075 0.000 1.130 388 L CA 0.872 55.653 54.840 -0.099 0.000 0.826 388 L CB -0.735 41.286 42.059 -0.062 0.000 0.941 388 L HN 0.497 nan 8.230 nan 0.000 0.451 389 C N -1.292 117.971 119.300 -0.061 0.000 2.551 389 C HA 0.268 4.729 4.460 0.000 0.000 0.284 389 C C 1.173 176.127 174.990 -0.060 0.000 1.329 389 C CA -1.331 57.665 59.018 -0.037 0.000 1.683 389 C CB -2.040 25.697 27.740 -0.006 0.000 1.730 389 C HN 0.317 nan 8.230 nan 0.000 0.591 390 I N 1.820 122.332 120.570 -0.097 0.000 2.634 390 I HA 0.166 4.336 4.170 0.000 0.000 0.284 390 I C 0.743 176.823 176.117 -0.061 0.000 1.124 390 I CA 0.665 61.905 61.300 -0.100 0.000 1.417 390 I CB 1.178 39.079 38.000 -0.166 0.000 1.396 390 I HN 0.272 nan 8.210 nan 0.000 0.571 391 T N 5.839 120.379 114.554 -0.023 0.000 2.918 391 T HA 0.119 4.470 4.350 0.000 0.000 0.283 391 T C 1.043 175.749 174.700 0.009 0.000 1.001 391 T CA -0.492 61.611 62.100 0.005 0.000 1.041 391 T CB 1.422 70.310 68.868 0.033 0.000 1.028 391 T HN 0.742 nan 8.240 nan 0.000 0.511 392 K N 1.579 121.992 120.400 0.021 0.000 2.044 392 K HA -0.150 4.171 4.320 0.000 0.000 0.210 392 K C 1.631 178.261 176.600 0.050 0.000 1.049 392 K CA 1.714 58.023 56.287 0.036 0.000 0.927 392 K CB 0.035 32.559 32.500 0.040 0.000 0.713 392 K HN 0.555 nan 8.250 nan 0.000 0.443 393 E N 0.712 120.946 120.200 0.057 0.000 2.110 393 E HA -0.213 4.138 4.350 0.000 0.000 0.193 393 E C 2.123 178.776 176.600 0.087 0.000 0.988 393 E CA 1.279 57.721 56.400 0.071 0.000 0.804 393 E CB -0.179 29.567 29.700 0.077 0.000 0.745 393 E HN 0.530 nan 8.360 nan 0.000 0.458 394 Q N -0.010 119.848 119.800 0.096 0.000 2.083 394 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 394 Q C 2.068 178.049 176.000 -0.032 0.000 0.969 394 Q CA 0.584 56.460 55.803 0.120 0.000 0.838 394 Q CB -0.015 28.843 28.738 0.201 0.000 0.900 394 Q HN 0.085 nan 8.270 nan 0.000 0.436 395 L N 0.876 122.091 121.223 -0.014 0.000 2.291 395 L HA -0.128 4.212 4.340 0.000 0.000 0.214 395 L C 1.210 178.146 176.870 0.109 0.000 1.120 395 L CA 1.563 56.397 54.840 -0.010 0.000 0.799 395 L CB -0.258 41.761 42.059 -0.067 0.000 0.925 395 L HN 0.135 nan 8.230 nan 0.000 0.446 396 D N -0.742 119.706 120.400 0.081 0.000 2.103 396 D HA -0.193 4.447 4.640 0.000 0.000 0.199 396 D C 1.981 178.307 176.300 0.043 0.000 0.978 396 D CA 1.033 55.083 54.000 0.083 0.000 0.829 396 D CB 0.107 40.948 40.800 0.068 0.000 0.981 396 D HN 0.406 nan 8.370 nan 0.000 0.464 397 E N 0.016 120.224 120.200 0.014 0.000 2.070 397 E HA -0.207 4.143 4.350 0.000 0.000 0.197 397 E C 1.937 178.473 176.600 -0.105 0.000 1.004 397 E CA 1.394 57.783 56.400 -0.017 0.000 0.805 397 E CB 0.020 29.741 29.700 0.034 0.000 0.744 397 E HN 0.216 nan 8.360 nan 0.000 0.451 398 C N 0.044 119.215 119.300 -0.215 0.000 2.435 398 C HA -0.049 4.411 4.460 0.000 0.000 0.279 398 C C 2.743 177.688 174.990 -0.075 0.000 1.321 398 C CA 1.122 59.967 59.018 -0.288 0.000 1.752 398 C CB -1.034 26.468 27.740 -0.396 0.000 1.959 398 C HN 0.548 nan 8.230 nan 0.000 0.500 399 T N 0.793 115.396 114.554 0.083 0.000 2.788 399 T HA -0.129 4.221 4.350 0.000 0.000 0.268 399 T C 1.735 176.443 174.700 0.013 0.000 1.044 399 T CA 1.292 63.442 62.100 0.085 0.000 1.139 399 T CB -0.212 68.709 68.868 0.089 0.000 0.867 399 T HN 0.513 nan 8.240 nan 0.000 0.454 400 E N 1.010 121.215 120.200 0.008 0.000 2.047 400 E HA 0.029 4.379 4.350 0.000 0.000 0.191 400 E C 2.274 178.874 176.600 -0.001 0.000 0.987 400 E CA 0.597 57.001 56.400 0.007 0.000 0.799 400 E CB -0.545 29.163 29.700 0.013 0.000 0.752 400 E HN 0.494 nan 8.360 nan 0.000 0.449 401 I N 0.869 121.423 120.570 -0.026 0.000 2.113 401 I HA -0.323 3.847 4.170 0.000 0.000 0.242 401 I C 2.397 178.502 176.117 -0.020 0.000 1.064 401 I CA 1.282 62.562 61.300 -0.034 0.000 1.320 401 I CB -0.348 37.605 38.000 -0.078 0.000 1.028 401 I HN 0.054 nan 8.210 nan 0.000 0.406 402 I N -0.345 120.204 120.570 -0.035 0.000 2.252 402 I HA -0.232 3.938 4.170 0.000 0.000 0.245 402 I C 2.446 178.596 176.117 0.056 0.000 1.102 402 I CA 1.045 62.348 61.300 0.004 0.000 1.385 402 I CB -0.288 37.710 38.000 -0.002 0.000 1.064 402 I HN 0.017 nan 8.210 nan 0.000 0.414 403 V N 0.918 120.855 119.914 0.039 0.000 2.270 403 V HA -0.293 3.827 4.120 0.000 0.000 0.245 403 V C 2.525 178.667 176.094 0.079 0.000 1.043 403 V CA 1.894 64.226 62.300 0.054 0.000 1.014 403 V CB -0.700 31.138 31.823 0.025 0.000 0.645 403 V HN 0.408 nan 8.190 nan 0.000 0.447 404 K N -0.001 120.437 120.400 0.063 0.000 2.052 404 K HA -0.283 4.037 4.320 0.000 0.000 0.215 404 K C 2.120 178.792 176.600 0.120 0.000 1.053 404 K CA 2.488 58.819 56.287 0.074 0.000 0.934 404 K CB -0.461 32.065 32.500 0.044 0.000 0.717 404 K HN 0.524 nan 8.250 nan 0.000 0.450 405 T N 0.690 115.315 114.554 0.119 0.000 2.746 405 T HA -0.106 4.244 4.350 0.000 0.000 0.267 405 T C 1.923 176.825 174.700 0.336 0.000 1.039 405 T CA 1.428 63.640 62.100 0.187 0.000 1.142 405 T CB -0.182 68.764 68.868 0.130 0.000 0.866 405 T HN 0.042 nan 8.240 nan 0.000 0.444 406 V N 1.660 121.731 119.914 0.263 0.000 2.343 406 V HA -0.187 3.933 4.120 0.000 0.000 0.247 406 V C 2.435 178.712 176.094 0.306 0.000 1.051 406 V CA 1.575 64.057 62.300 0.305 0.000 1.036 406 V CB -0.500 31.486 31.823 0.272 0.000 0.654 406 V HN 0.494 nan 8.190 nan 0.000 0.451 407 K N -0.751 119.781 120.400 0.219 0.000 2.209 407 K HA -0.188 4.133 4.320 0.000 0.000 0.204 407 K C 2.049 178.737 176.600 0.146 0.000 1.048 407 K CA 1.569 57.950 56.287 0.156 0.000 0.940 407 K CB -0.357 32.206 32.500 0.105 0.000 0.729 407 K HN 0.477 nan 8.250 nan 0.000 0.451 408 F N 0.620 120.586 119.950 0.026 0.000 2.202 408 F HA -0.169 4.358 4.527 0.000 0.000 0.301 408 F C 1.310 176.950 175.800 -0.266 0.000 1.082 408 F CA 1.433 59.341 58.000 -0.153 0.000 1.313 408 F CB -0.020 38.817 39.000 -0.272 0.000 1.024 408 F HN -0.112 nan 8.300 nan 0.000 0.495 409 F N -0.480 119.511 119.950 0.068 0.000 2.765 409 F HA 0.098 4.625 4.527 0.000 0.000 0.302 409 F C 1.257 177.029 175.800 -0.046 0.000 1.111 409 F CA -0.353 57.629 58.000 -0.031 0.000 1.359 409 F CB -0.445 38.570 39.000 0.026 0.000 1.097 409 F HN -0.214 nan 8.300 nan 0.000 0.577 410 D N 0.000 120.464 120.400 0.107 0.000 6.856 410 D HA 0.000 4.640 4.640 0.000 0.000 0.175 410 D CA 0.000 54.040 54.000 0.067 0.000 0.868 410 D CB 0.000 40.844 40.800 0.073 0.000 0.688 410 D HN 0.000 nan 8.370 nan 0.000 0.683