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 3c5y_1_K DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS LD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.044 174.900 0.240 0.000 0.946 0 G CA 0.000 45.163 45.100 0.105 0.000 0.502 3 I N 2.486 123.194 120.570 0.230 0.000 2.362 3 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 3 I C -0.057 176.233 176.117 0.288 0.000 0.994 3 I CA -0.658 60.719 61.300 0.129 0.000 1.158 3 I CB 1.796 39.664 38.000 -0.219 0.000 1.315 3 I HN 0.615 nan 8.210 nan 0.000 0.451 4 A N 6.753 129.743 122.820 0.284 0.000 2.312 4 A HA 0.774 5.094 4.320 -0.000 0.000 0.326 4 A C -1.004 176.749 177.584 0.282 0.000 1.172 4 A CA -0.478 51.775 52.037 0.360 0.000 0.821 4 A CB 1.215 20.395 19.000 0.300 0.000 1.166 4 A HN 0.627 nan 8.150 nan 0.000 0.493 5 L N 3.122 124.522 121.223 0.294 0.000 2.313 5 L HA 0.760 5.100 4.340 -0.000 0.000 0.283 5 L C -1.017 175.965 176.870 0.187 0.000 1.013 5 L CA -0.159 54.808 54.840 0.212 0.000 0.816 5 L CB 0.911 43.074 42.059 0.173 0.000 1.236 5 L HN 0.570 nan 8.230 nan 0.000 0.419 6 I N 6.238 126.890 120.570 0.137 0.000 2.499 6 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 6 I C -1.029 175.131 176.117 0.071 0.000 1.048 6 I CA -0.567 60.783 61.300 0.084 0.000 1.062 6 I CB 1.895 39.929 38.000 0.057 0.000 1.238 6 I HN 0.367 nan 8.210 nan 0.000 0.426 7 I N 5.104 125.680 120.570 0.010 0.000 2.466 7 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 7 I C -0.085 176.028 176.117 -0.006 0.000 1.026 7 I CA -0.657 60.648 61.300 0.008 0.000 1.078 7 I CB 1.900 39.859 38.000 -0.068 0.000 1.249 7 I HN 0.609 nan 8.210 nan 0.000 0.429 8 E N 4.353 124.577 120.200 0.040 0.000 2.322 8 E HA 0.212 4.562 4.350 -0.000 0.000 0.257 8 E C 0.657 177.269 176.600 0.020 0.000 1.155 8 E CA -0.534 55.886 56.400 0.032 0.000 0.936 8 E CB 0.365 30.110 29.700 0.075 0.000 1.130 8 E HN 0.585 nan 8.360 nan 0.000 0.465 9 N N 0.261 118.970 118.700 0.015 0.000 2.223 9 N HA -0.272 4.468 4.740 -0.000 0.000 0.185 9 N C 1.336 176.858 175.510 0.020 0.000 1.016 9 N CA 1.571 54.627 53.050 0.009 0.000 0.863 9 N CB -0.355 38.134 38.487 0.004 0.000 0.983 9 N HN 0.476 nan 8.380 nan 0.000 0.429 10 S N -1.187 114.535 115.700 0.038 0.000 2.442 10 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 10 S C 1.284 175.899 174.600 0.026 0.000 1.007 10 S CA 0.703 58.925 58.200 0.037 0.000 0.965 10 S CB -0.144 63.086 63.200 0.050 0.000 0.773 10 S HN 0.371 nan 8.310 nan 0.000 0.504 11 Q N -0.393 119.422 119.800 0.025 0.000 2.112 11 Q HA 0.503 4.843 4.340 -0.000 0.000 0.222 11 Q C 1.617 177.596 176.000 -0.036 0.000 0.798 11 Q CA 0.517 56.320 55.803 0.000 0.000 1.060 11 Q CB 0.418 29.183 28.738 0.044 0.000 1.184 11 Q HN 0.572 nan 8.270 nan 0.000 0.475 12 A N 1.321 124.128 122.820 -0.021 0.000 1.917 12 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 12 A C 2.185 179.753 177.584 -0.026 0.000 1.182 12 A CA 1.997 54.015 52.037 -0.033 0.000 0.633 12 A CB -0.444 18.545 19.000 -0.018 0.000 0.819 12 A HN 0.357 nan 8.150 nan 0.000 0.448 13 A N -0.708 122.106 122.820 -0.009 0.000 2.131 13 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 13 A C 1.915 179.498 177.584 -0.003 0.000 1.158 13 A CA 1.606 53.647 52.037 0.008 0.000 0.665 13 A CB -0.343 18.669 19.000 0.020 0.000 0.795 13 A HN 0.562 nan 8.150 nan 0.000 0.460 14 K N -0.265 120.105 120.400 -0.050 0.000 2.404 14 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 14 K C 1.429 177.962 176.600 -0.112 0.000 1.023 14 K CA 0.177 56.409 56.287 -0.090 0.000 1.094 14 K CB -0.066 32.305 32.500 -0.215 0.000 0.841 14 K HN 0.525 nan 8.250 nan 0.000 0.523 15 N N 2.154 120.804 118.700 -0.082 0.000 2.149 15 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 15 N C 1.620 177.152 175.510 0.037 0.000 1.019 15 N CA 1.454 54.466 53.050 -0.063 0.000 0.857 15 N CB 0.114 38.564 38.487 -0.062 0.000 0.997 15 N HN 0.161 nan 8.380 nan 0.000 0.426 16 A N 0.900 123.760 122.820 0.067 0.000 1.877 16 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 16 A C 2.604 180.262 177.584 0.124 0.000 1.186 16 A CA 1.589 53.699 52.037 0.123 0.000 0.620 16 A CB -0.899 18.160 19.000 0.099 0.000 0.822 16 A HN 0.188 nan 8.150 nan 0.000 0.443 17 V N -0.369 119.600 119.914 0.092 0.000 2.343 17 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 17 V C 2.573 178.747 176.094 0.134 0.000 1.051 17 V CA 2.003 64.372 62.300 0.115 0.000 1.036 17 V CB -0.622 31.292 31.823 0.152 0.000 0.654 17 V HN 0.384 nan 8.190 nan 0.000 0.451 18 V N -0.472 119.497 119.914 0.091 0.000 2.379 18 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 18 V C 2.352 178.556 176.094 0.184 0.000 1.044 18 V CA 2.249 64.614 62.300 0.109 0.000 1.036 18 V CB -0.936 30.814 31.823 -0.121 0.000 0.664 18 V HN 0.688 nan 8.190 nan 0.000 0.453 19 H N 0.054 119.154 119.070 0.050 0.000 2.387 19 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 19 H C 2.447 177.811 175.328 0.059 0.000 1.099 19 H CA 1.957 58.036 56.048 0.051 0.000 1.315 19 H CB 0.335 30.129 29.762 0.054 0.000 1.380 19 H HN 0.568 nan 8.280 nan 0.000 0.513 20 E N 0.147 120.350 120.200 0.005 0.000 2.072 20 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 20 E C 2.359 178.969 176.600 0.017 0.000 0.985 20 E CA 0.751 57.119 56.400 -0.053 0.000 0.801 20 E CB -0.061 29.646 29.700 0.013 0.000 0.750 20 E HN 0.527 nan 8.360 nan 0.000 0.452 21 A N 1.062 123.957 122.820 0.125 0.000 1.902 21 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 21 A C 2.102 179.855 177.584 0.282 0.000 1.181 21 A CA 1.146 53.320 52.037 0.228 0.000 0.623 21 A CB -0.576 18.623 19.000 0.332 0.000 0.818 21 A HN 0.363 nan 8.150 nan 0.000 0.443 22 L N 0.459 121.786 121.223 0.174 0.000 2.027 22 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 22 L C 2.811 179.631 176.870 -0.083 0.000 1.074 22 L CA 2.920 57.699 54.840 -0.102 0.000 0.745 22 L CB -1.031 40.922 42.059 -0.177 0.000 0.898 22 L HN 0.586 nan 8.230 nan 0.000 0.433 23 T N -5.412 109.069 114.554 -0.121 0.000 2.867 23 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 23 T C 1.795 176.460 174.700 -0.058 0.000 1.057 23 T CA 1.609 63.625 62.100 -0.141 0.000 1.136 23 T CB -1.007 67.696 68.868 -0.275 0.000 0.874 23 T HN 0.298 nan 8.240 nan 0.000 0.466 24 T N 1.495 116.038 114.554 -0.018 0.000 2.788 24 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 24 T C 2.015 176.750 174.700 0.058 0.000 1.044 24 T CA 1.290 63.402 62.100 0.020 0.000 1.139 24 T CB -0.373 68.521 68.868 0.044 0.000 0.867 24 T HN 0.287 nan 8.240 nan 0.000 0.454 25 V N 0.713 120.694 119.914 0.112 0.000 2.575 25 V HA 0.172 4.292 4.120 -0.000 0.000 0.242 25 V C 2.674 178.859 176.094 0.151 0.000 1.045 25 V CA 1.166 63.564 62.300 0.163 0.000 1.065 25 V CB -0.678 31.325 31.823 0.299 0.000 0.717 25 V HN 0.449 nan 8.190 nan 0.000 0.467 26 A N -0.266 122.617 122.820 0.105 0.000 1.930 26 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 26 A C 2.101 179.727 177.584 0.070 0.000 1.176 26 A CA 1.268 53.373 52.037 0.113 0.000 0.632 26 A CB -0.309 18.635 19.000 -0.092 0.000 0.819 26 A HN 0.562 nan 8.150 nan 0.000 0.445 27 E N -0.270 119.931 120.200 0.002 0.000 2.051 27 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 27 E C -0.712 175.864 176.600 -0.040 0.000 0.991 27 E CA 1.400 57.780 56.400 -0.033 0.000 0.799 27 E CB -0.878 28.791 29.700 -0.052 0.000 0.748 27 E HN 0.451 nan 8.360 nan 0.000 0.449 28 P HA -0.089 nan 4.420 nan 0.000 0.230 28 P C 0.888 178.164 177.300 -0.039 0.000 1.158 28 P CA 0.971 64.058 63.100 -0.022 0.000 0.769 28 P CB 0.091 31.793 31.700 0.002 0.000 0.807 29 L N -2.645 118.546 121.223 -0.053 0.000 2.567 29 L HA 0.272 4.612 4.340 -0.000 0.000 0.225 29 L C 1.429 178.089 176.870 -0.349 0.000 1.119 29 L CA 0.688 55.453 54.840 -0.124 0.000 0.871 29 L CB -0.518 41.542 42.059 0.003 0.000 1.036 29 L HN 0.120 nan 8.230 nan 0.000 0.459 30 G N -0.974 107.654 108.800 -0.288 0.000 2.159 30 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.227 30 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.227 30 G C 0.159 174.881 174.900 -0.297 0.000 0.986 30 G CA -0.467 44.466 45.100 -0.279 0.000 0.651 30 G HN 0.344 nan 8.290 nan 0.000 0.523 31 H N -0.105 118.934 119.070 -0.052 0.000 2.517 31 H HA 0.711 5.267 4.556 -0.000 0.000 0.346 31 H C -0.162 175.115 175.328 -0.086 0.000 1.222 31 H CA -0.106 55.897 56.048 -0.075 0.000 1.314 31 H CB 1.281 30.948 29.762 -0.159 0.000 1.609 31 H HN 0.012 nan 8.280 nan 0.000 0.571 32 K N 0.786 121.239 120.400 0.089 0.000 2.292 32 K HA 0.391 4.711 4.320 -0.000 0.000 0.257 32 K C -0.987 175.562 176.600 -0.086 0.000 0.940 32 K CA -0.669 55.586 56.287 -0.054 0.000 0.811 32 K CB 1.990 34.470 32.500 -0.034 0.000 1.120 32 K HN 0.218 nan 8.250 nan 0.000 0.428 33 V N 4.415 124.184 119.914 -0.242 0.000 2.417 33 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 33 V C -1.029 174.902 176.094 -0.272 0.000 1.024 33 V CA -0.764 61.467 62.300 -0.115 0.000 0.861 33 V CB 0.654 32.454 31.823 -0.039 0.000 0.985 33 V HN 0.515 nan 8.190 nan 0.000 0.436 34 F N 3.133 123.124 119.950 0.068 0.000 2.403 34 F HA 0.442 4.969 4.527 -0.000 0.000 0.355 34 F C 0.437 176.243 175.800 0.011 0.000 1.119 34 F CA -0.787 57.214 58.000 0.002 0.000 1.007 34 F CB 1.185 40.191 39.000 0.010 0.000 1.194 34 F HN 0.394 nan 8.300 nan 0.000 0.443 35 N N 2.924 121.642 118.700 0.030 0.000 2.469 35 N HA 0.077 4.817 4.740 -0.000 0.000 0.239 35 N C -0.047 175.495 175.510 0.054 0.000 1.053 35 N CA -0.069 52.970 53.050 -0.018 0.000 0.937 35 N CB 0.114 38.391 38.487 -0.349 0.000 1.163 35 N HN 0.490 nan 8.380 nan 0.000 0.509 36 Y N 2.237 122.588 120.300 0.084 0.000 2.502 36 Y HA 0.216 4.766 4.550 -0.000 0.000 0.295 36 Y C 1.755 177.549 175.900 -0.177 0.000 1.193 36 Y CA 0.673 58.817 58.100 0.074 0.000 1.295 36 Y CB -0.230 38.288 38.460 0.097 0.000 1.059 36 Y HN 0.708 nan 8.280 nan 0.000 0.514 40 T N -2.251 112.375 114.554 0.121 0.000 2.816 40 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 40 T C 0.542 175.266 174.700 0.040 0.000 1.230 40 T CA -0.253 61.891 62.100 0.073 0.000 1.007 40 T CB 1.832 70.748 68.868 0.081 0.000 1.289 40 T HN 0.221 nan 8.240 nan 0.000 0.508 41 A N -0.271 122.568 122.820 0.030 0.000 2.238 41 A HA 0.268 4.588 4.320 -0.000 0.000 0.208 41 A C 1.397 178.995 177.584 0.023 0.000 1.177 41 A CA 0.578 52.627 52.037 0.020 0.000 0.804 41 A CB -0.711 18.300 19.000 0.018 0.000 0.823 41 A HN 0.799 nan 8.150 nan 0.000 0.482 42 E N 0.639 120.859 120.200 0.033 0.000 2.481 42 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 42 E C -0.685 175.938 176.600 0.038 0.000 1.027 42 E CA -0.214 56.205 56.400 0.032 0.000 0.900 42 E CB 0.058 29.777 29.700 0.032 0.000 0.993 42 E HN 0.412 nan 8.360 nan 0.000 0.482 43 D N 0.640 121.069 120.400 0.048 0.000 2.525 43 D HA -0.074 4.566 4.640 -0.000 0.000 0.235 43 D C 1.079 177.403 176.300 0.039 0.000 1.137 43 D CA 0.193 54.230 54.000 0.061 0.000 0.868 43 D CB 0.989 41.831 40.800 0.069 0.000 1.180 43 D HN -0.214 nan 8.370 nan 0.000 0.465 44 K N 1.207 121.632 120.400 0.041 0.000 2.103 44 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 44 K C 1.163 177.774 176.600 0.018 0.000 1.052 44 K CA 0.955 57.257 56.287 0.025 0.000 0.945 44 K CB -0.077 32.438 32.500 0.025 0.000 0.722 44 K HN 0.568 nan 8.250 nan 0.000 0.443 45 A N 1.917 124.755 122.820 0.029 0.000 2.990 45 A HA 0.348 4.668 4.320 -0.000 0.000 0.282 45 A C 0.308 177.892 177.584 0.001 0.000 1.688 45 A CA -0.109 51.937 52.037 0.016 0.000 1.391 45 A CB -0.460 18.562 19.000 0.037 0.000 1.112 45 A HN 0.219 nan 8.150 nan 0.000 0.588 46 S N 2.037 117.731 115.700 -0.011 0.000 2.545 46 S HA 0.607 5.077 4.470 -0.000 0.000 0.275 46 S C -0.129 174.450 174.600 -0.036 0.000 1.299 46 S CA -0.390 57.798 58.200 -0.020 0.000 1.048 46 S CB 0.074 63.264 63.200 -0.016 0.000 0.938 46 S HN 0.526 nan 8.310 nan 0.000 0.496 47 L N 3.863 125.063 121.223 -0.039 0.000 2.334 47 L HA 0.579 4.919 4.340 -0.000 0.000 0.273 47 L C 0.584 177.428 176.870 -0.043 0.000 1.013 47 L CA -0.878 53.933 54.840 -0.048 0.000 0.816 47 L CB 2.158 44.192 42.059 -0.043 0.000 1.278 47 L HN 0.748 nan 8.230 nan 0.000 0.431 48 T N -2.975 111.535 114.554 -0.074 0.000 2.950 48 T HA 0.274 4.624 4.350 -0.000 0.000 0.288 48 T C 0.861 175.506 174.700 -0.093 0.000 1.035 48 T CA -0.585 61.451 62.100 -0.106 0.000 1.028 48 T CB 1.036 69.775 68.868 -0.215 0.000 1.109 48 T HN 0.558 nan 8.240 nan 0.000 0.514 49 Y N 0.802 121.088 120.300 -0.023 0.000 2.403 49 Y HA 0.237 4.787 4.550 -0.000 0.000 0.291 49 Y C 0.626 176.506 175.900 -0.034 0.000 1.143 49 Y CA -0.243 57.843 58.100 -0.024 0.000 1.257 49 Y CB -1.326 37.120 38.460 -0.023 0.000 0.984 49 Y HN 0.341 nan 8.280 nan 0.000 0.550 53 G N 1.206 110.000 108.800 -0.011 0.000 2.394 53 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 53 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 53 G C 1.467 176.333 174.900 -0.057 0.000 1.165 53 G CA 1.069 46.154 45.100 -0.026 0.000 0.784 53 G HN 0.187 nan 8.290 nan 0.000 0.535 54 L N 0.167 121.350 121.223 -0.067 0.000 2.027 54 L HA 0.096 4.436 4.340 -0.000 0.000 0.206 54 L C 2.499 179.310 176.870 -0.097 0.000 1.074 54 L CA 1.396 56.186 54.840 -0.083 0.000 0.745 54 L CB -0.552 41.453 42.059 -0.091 0.000 0.898 54 L HN 0.177 nan 8.230 nan 0.000 0.433 55 L N 0.026 121.185 121.223 -0.107 0.000 2.046 55 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 55 L C 2.538 179.331 176.870 -0.128 0.000 1.077 55 L CA 2.081 56.842 54.840 -0.131 0.000 0.747 55 L CB -1.306 40.674 42.059 -0.131 0.000 0.896 55 L HN 0.304 nan 8.230 nan 0.000 0.432 56 A N -0.533 122.228 122.820 -0.100 0.000 1.908 56 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 56 A C 2.355 179.888 177.584 -0.084 0.000 1.181 56 A CA 1.751 53.734 52.037 -0.090 0.000 0.627 56 A CB -1.582 17.376 19.000 -0.070 0.000 0.818 56 A HN 0.541 nan 8.150 nan 0.000 0.445 57 G N -0.042 108.709 108.800 -0.082 0.000 2.421 57 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 57 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 57 G C 1.538 176.409 174.900 -0.049 0.000 1.171 57 G CA 1.116 46.172 45.100 -0.073 0.000 0.775 57 G HN 0.485 nan 8.290 nan 0.000 0.543 58 I N 0.458 120.994 120.570 -0.056 0.000 2.163 58 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 58 I C 2.764 178.914 176.117 0.055 0.000 1.085 58 I CA 0.811 62.098 61.300 -0.022 0.000 1.347 58 I CB -0.248 37.691 38.000 -0.102 0.000 1.044 58 I HN 0.130 nan 8.210 nan 0.000 0.408 59 L N 0.029 121.250 121.223 -0.003 0.000 2.017 59 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 59 L C 2.537 179.412 176.870 0.008 0.000 1.073 59 L CA 1.449 56.297 54.840 0.013 0.000 0.745 59 L CB -0.577 41.400 42.059 -0.135 0.000 0.894 59 L HN 0.276 nan 8.230 nan 0.000 0.432 60 L N -0.548 120.665 121.223 -0.017 0.000 2.072 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 60 L C 2.320 179.194 176.870 0.007 0.000 1.079 60 L CA 0.898 55.732 54.840 -0.010 0.000 0.752 60 L CB -0.530 41.512 42.059 -0.029 0.000 0.906 60 L HN 0.330 nan 8.230 nan 0.000 0.436 61 N N -0.389 118.316 118.700 0.010 0.000 2.331 61 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 61 N C 2.005 177.537 175.510 0.037 0.000 1.019 61 N CA 1.555 54.616 53.050 0.019 0.000 0.881 61 N CB 0.087 38.578 38.487 0.007 0.000 0.972 61 N HN 0.358 nan 8.380 nan 0.000 0.435 62 S N -0.947 114.791 115.700 0.063 0.000 2.478 62 S HA 0.184 4.654 4.470 -0.000 0.000 0.222 62 S C 1.491 176.082 174.600 -0.014 0.000 1.008 62 S CA 0.788 59.031 58.200 0.072 0.000 0.928 62 S CB 0.364 63.695 63.200 0.219 0.000 0.781 62 S HN 0.342 nan 8.310 nan 0.000 0.518 63 G N 0.800 109.588 108.800 -0.019 0.000 2.157 63 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 63 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 63 G C 0.925 175.757 174.900 -0.113 0.000 0.979 63 G CA 0.142 45.213 45.100 -0.048 0.000 0.650 63 G HN 1.228 nan 8.290 nan 0.000 0.529 64 A N -0.762 121.963 122.820 -0.159 0.000 2.121 64 A HA 0.644 4.964 4.320 -0.000 0.000 0.218 64 A C 1.483 178.915 177.584 -0.252 0.000 1.154 64 A CA 2.128 53.998 52.037 -0.278 0.000 0.679 64 A CB -0.095 18.710 19.000 -0.324 0.000 0.795 64 A HN 2.249 nan 8.150 nan 0.000 0.458 65 A N -1.331 121.412 122.820 -0.128 0.000 2.515 65 A HA 0.581 4.901 4.320 -0.000 0.000 0.298 65 A C -0.386 177.202 177.584 0.008 0.000 1.059 65 A CA -0.349 51.646 52.037 -0.070 0.000 0.698 65 A CB 0.870 19.852 19.000 -0.029 0.000 1.289 65 A HN 0.040 nan 8.150 nan 0.000 0.404 66 D N -0.315 120.128 120.400 0.071 0.000 2.355 66 D HA 0.233 4.872 4.640 -0.000 0.000 0.206 66 D C -0.840 175.592 176.300 0.220 0.000 1.010 66 D CA 1.357 55.430 54.000 0.122 0.000 0.875 66 D CB 0.553 41.432 40.800 0.131 0.000 0.966 66 D HN 0.347 nan 8.370 nan 0.000 0.512 67 F N 0.477 120.458 119.950 0.051 0.000 2.650 67 F HA 0.317 4.844 4.527 -0.000 0.000 0.310 67 F C -1.537 174.322 175.800 0.098 0.000 1.112 67 F CA -0.854 57.208 58.000 0.104 0.000 0.986 67 F CB 1.685 40.764 39.000 0.131 0.000 1.285 67 F HN -0.432 nan 8.300 nan 0.000 0.440 68 V N 5.102 125.019 119.914 0.006 0.000 2.604 68 V HA 0.617 4.737 4.120 -0.000 0.000 0.305 68 V C -1.065 175.170 176.094 0.235 0.000 1.043 68 V CA -0.864 61.506 62.300 0.118 0.000 0.888 68 V CB 1.898 33.715 31.823 -0.009 0.000 0.995 68 V HN 0.541 nan 8.190 nan 0.000 0.429 69 V N 3.945 124.049 119.914 0.316 0.000 2.378 69 V HA 0.685 4.805 4.120 -0.000 0.000 0.288 69 V C 0.117 176.373 176.094 0.269 0.000 1.016 69 V CA 0.046 62.565 62.300 0.365 0.000 0.840 69 V CB 1.535 33.594 31.823 0.394 0.000 0.994 69 V HN 1.027 nan 8.190 nan 0.000 0.431 70 T N 2.825 117.523 114.554 0.240 0.000 2.618 70 T HA 0.951 5.300 4.350 -0.000 0.000 0.286 70 T C -0.281 174.559 174.700 0.234 0.000 1.027 70 T CA 0.174 62.406 62.100 0.221 0.000 1.063 70 T CB 1.962 70.900 68.868 0.118 0.000 1.440 70 T HN 1.293 nan 8.240 nan 0.000 0.505 74 T N -1.331 113.151 114.554 -0.121 0.000 2.990 74 T HA 0.510 4.860 4.350 -0.000 0.000 0.250 74 T C 1.378 175.975 174.700 -0.172 0.000 1.041 74 T CA 1.348 63.373 62.100 -0.126 0.000 1.010 74 T CB 1.137 69.939 68.868 -0.111 0.000 1.003 74 T HN 2.076 nan 8.240 nan 0.000 0.499 81 A N 0.641 123.495 122.820 0.056 0.000 1.897 81 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 81 A C 2.291 179.870 177.584 -0.008 0.000 1.181 81 A CA 1.954 54.020 52.037 0.049 0.000 0.620 81 A CB -0.456 18.606 19.000 0.103 0.000 0.821 81 A HN 0.388 nan 8.150 nan 0.000 0.443 82 A N 0.305 123.115 122.820 -0.017 0.000 1.877 82 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 82 A C 1.814 179.344 177.584 -0.090 0.000 1.186 82 A CA 1.597 53.602 52.037 -0.054 0.000 0.620 82 A CB -0.603 18.366 19.000 -0.051 0.000 0.822 82 A HN 0.522 nan 8.150 nan 0.000 0.443 83 N N 0.322 118.975 118.700 -0.078 0.000 2.571 83 N HA 0.088 4.828 4.740 -0.000 0.000 0.189 83 N C 0.774 176.220 175.510 -0.108 0.000 1.154 83 N CA 0.759 53.744 53.050 -0.108 0.000 0.907 83 N CB -0.348 38.104 38.487 -0.058 0.000 0.977 83 N HN 0.547 nan 8.380 nan 0.000 0.449 87 G N -0.010 108.665 108.800 -0.208 0.000 2.166 87 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.260 87 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.260 87 G C -0.171 174.582 174.900 -0.245 0.000 0.986 87 G CA 0.335 45.357 45.100 -0.130 0.000 0.683 87 G HN 0.695 nan 8.290 nan 0.000 0.527 88 V N 0.346 119.961 119.914 -0.500 0.000 2.417 88 V HA 0.706 4.826 4.120 -0.000 0.000 0.291 88 V C -0.397 175.268 176.094 -0.716 0.000 1.024 88 V CA -0.678 61.386 62.300 -0.394 0.000 0.861 88 V CB 1.304 32.985 31.823 -0.237 0.000 0.985 88 V HN 0.221 nan 8.190 nan 0.000 0.436 89 F N 3.685 123.635 119.950 0.000 0.000 2.434 89 F HA 0.454 4.981 4.527 -0.000 0.000 0.367 89 F C 0.123 175.989 175.800 0.110 0.000 1.093 89 F CA -0.386 57.644 58.000 0.050 0.000 1.085 89 F CB 1.327 40.354 39.000 0.044 0.000 1.322 89 F HN 0.460 nan 8.300 nan 0.000 0.452 90 C N 3.105 122.493 119.300 0.147 0.000 2.281 90 C HA 0.862 5.322 4.460 -0.000 0.000 0.325 90 C C 0.733 175.722 174.990 -0.002 0.000 1.282 90 C CA -0.246 58.804 59.018 0.054 0.000 1.640 90 C CB -0.461 27.256 27.740 -0.039 0.000 2.288 90 C HN 0.970 nan 8.230 nan 0.000 0.507 91 G N 4.436 113.071 108.800 -0.274 0.000 2.451 91 G HA2 0.549 4.509 3.960 -0.000 0.000 0.303 91 G HA3 0.549 4.509 3.960 -0.000 0.000 0.303 91 G C -1.154 173.531 174.900 -0.357 0.000 1.166 91 G CA -0.493 44.302 45.100 -0.509 0.000 0.884 91 G HN 0.814 nan 8.290 nan 0.000 0.514 92 L N 2.020 123.097 121.223 -0.244 0.000 2.262 92 L HA 0.614 4.954 4.340 -0.000 0.000 0.288 92 L C -0.560 176.201 176.870 -0.182 0.000 1.035 92 L CA -0.455 54.278 54.840 -0.179 0.000 0.820 92 L CB 1.491 43.479 42.059 -0.118 0.000 1.204 92 L HN 0.200 nan 8.230 nan 0.000 0.424 93 V N 6.791 126.600 119.914 -0.174 0.000 2.448 93 V HA 0.391 4.511 4.120 -0.000 0.000 0.295 93 V C 0.538 176.585 176.094 -0.079 0.000 1.025 93 V CA -0.449 61.775 62.300 -0.128 0.000 0.859 93 V CB 1.699 33.437 31.823 -0.141 0.000 0.988 93 V HN 0.714 nan 8.190 nan 0.000 0.431 94 I N 2.367 122.904 120.570 -0.055 0.000 3.132 94 I HA 0.206 4.376 4.170 -0.000 0.000 0.255 94 I C 0.679 176.778 176.117 -0.029 0.000 1.118 94 I CA 0.749 62.026 61.300 -0.037 0.000 1.463 94 I CB -0.037 37.944 38.000 -0.031 0.000 1.356 94 I HN 0.811 nan 8.210 nan 0.000 0.463 95 D N 0.482 120.866 120.400 -0.026 0.000 2.467 95 D HA 0.299 4.939 4.640 -0.000 0.000 0.245 95 D C -2.410 173.877 176.300 -0.021 0.000 1.038 95 D CA -1.935 52.049 54.000 -0.027 0.000 1.038 95 D CB 1.020 41.806 40.800 -0.023 0.000 1.278 95 D HN -0.214 nan 8.370 nan 0.000 0.564 96 P HA -0.041 nan 4.420 nan 0.000 0.220 96 P C 0.999 178.315 177.300 0.027 0.000 1.148 96 P CA 1.317 64.408 63.100 -0.015 0.000 0.803 96 P CB 0.155 31.833 31.700 -0.036 0.000 0.782 97 T N -0.819 113.743 114.554 0.013 0.000 2.857 97 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 97 T C 1.259 176.008 174.700 0.081 0.000 1.048 97 T CA 1.230 63.354 62.100 0.039 0.000 1.139 97 T CB -0.806 68.051 68.868 -0.017 0.000 0.874 97 T HN 0.144 nan 8.240 nan 0.000 0.455 98 D N 1.635 122.062 120.400 0.044 0.000 2.149 98 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 98 D C 2.317 178.675 176.300 0.097 0.000 0.990 98 D CA 1.180 55.210 54.000 0.051 0.000 0.839 98 D CB -0.307 40.499 40.800 0.011 0.000 0.948 98 D HN 0.413 nan 8.370 nan 0.000 0.460 99 A N 0.715 123.589 122.820 0.089 0.000 1.873 99 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 99 A C 2.087 179.770 177.584 0.165 0.000 1.186 99 A CA 0.942 53.047 52.037 0.114 0.000 0.616 99 A CB -0.966 18.062 19.000 0.046 0.000 0.823 99 A HN 0.214 nan 8.150 nan 0.000 0.442 100 F N 0.771 120.727 119.950 0.010 0.000 2.069 100 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 100 F C 1.923 177.726 175.800 0.004 0.000 1.113 100 F CA 1.787 59.781 58.000 -0.010 0.000 1.214 100 F CB -0.410 38.554 39.000 -0.059 0.000 0.978 100 F HN 0.135 nan 8.300 nan 0.000 0.474 101 L N -1.153 120.021 121.223 -0.082 0.000 2.046 101 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 101 L C 2.453 179.275 176.870 -0.081 0.000 1.077 101 L CA 1.346 56.088 54.840 -0.163 0.000 0.747 101 L CB -0.958 41.084 42.059 -0.028 0.000 0.896 101 L HN 0.222 nan 8.230 nan 0.000 0.432 102 F N 1.220 121.115 119.950 -0.092 0.000 2.069 102 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 102 F C 2.245 178.009 175.800 -0.061 0.000 1.113 102 F CA 1.707 59.682 58.000 -0.042 0.000 1.214 102 F CB -0.769 38.240 39.000 0.015 0.000 0.978 102 F HN -0.022 nan 8.300 nan 0.000 0.474 103 G N -0.811 107.908 108.800 -0.135 0.000 2.422 103 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 103 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 103 G C 1.443 176.175 174.900 -0.279 0.000 1.140 103 G CA 0.643 45.609 45.100 -0.224 0.000 0.775 103 G HN 0.381 nan 8.290 nan 0.000 0.545 104 Q N -0.458 119.133 119.800 -0.349 0.000 2.297 104 Q HA 0.259 4.599 4.340 -0.000 0.000 0.203 104 Q C 2.528 178.401 176.000 -0.213 0.000 0.931 104 Q CA 0.342 55.951 55.803 -0.323 0.000 0.885 104 Q CB 0.349 28.762 28.738 -0.541 0.000 0.991 104 Q HN 0.554 nan 8.270 nan 0.000 0.498 105 I N 0.061 120.512 120.570 -0.199 0.000 2.810 105 I HA -0.092 4.078 4.170 -0.000 0.000 0.262 105 I C 0.952 176.972 176.117 -0.161 0.000 1.131 105 I CA 0.716 61.941 61.300 -0.125 0.000 1.453 105 I CB 0.144 38.110 38.000 -0.056 0.000 1.161 105 I HN 0.115 nan 8.210 nan 0.000 0.444 106 N N -0.308 118.241 118.700 -0.252 0.000 2.414 106 N HA -0.069 4.671 4.740 -0.000 0.000 0.177 106 N C -0.024 175.234 175.510 -0.421 0.000 1.062 106 N CA 0.157 53.021 53.050 -0.309 0.000 0.890 106 N CB 0.290 38.611 38.487 -0.276 0.000 1.070 106 N HN 0.033 nan 8.380 nan 0.000 0.454 107 D N 0.439 120.532 120.400 -0.510 0.000 2.686 107 D HA -0.126 4.514 4.640 -0.000 0.000 0.235 107 D C 0.317 176.414 176.300 -0.339 0.000 1.160 107 D CA 0.828 54.602 54.000 -0.376 0.000 0.645 107 D CB -1.242 39.433 40.800 -0.209 0.000 1.039 107 D HN 0.374 nan 8.370 nan 0.000 0.423 108 G N 0.428 108.850 108.800 -0.631 0.000 2.611 108 G HA2 0.296 4.256 3.960 -0.000 0.000 0.273 108 G HA3 0.296 4.256 3.960 -0.000 0.000 0.273 108 G C 0.997 175.963 174.900 0.110 0.000 1.305 108 G CA 0.091 45.121 45.100 -0.117 0.000 1.010 108 G HN 0.393 nan 8.290 nan 0.000 0.509 109 N N -1.599 117.144 118.700 0.072 0.000 2.197 109 N HA 0.454 5.194 4.740 -0.000 0.000 0.228 109 N C -0.142 174.853 175.510 -0.859 0.000 1.212 109 N CA 0.257 53.162 53.050 -0.240 0.000 0.883 109 N CB 0.971 39.452 38.487 -0.011 0.000 1.107 109 N HN 0.699 nan 8.380 nan 0.000 0.519 110 A N 0.427 122.868 122.820 -0.631 0.000 2.604 110 A HA 0.740 5.060 4.320 -0.000 0.000 0.295 110 A C -1.361 176.094 177.584 -0.215 0.000 1.067 110 A CA -0.964 50.725 52.037 -0.580 0.000 0.683 110 A CB 1.087 19.941 19.000 -0.243 0.000 1.281 110 A HN 0.350 nan 8.150 nan 0.000 0.407 111 I N -1.452 119.092 120.570 -0.043 0.000 2.730 111 I HA 0.888 5.058 4.170 -0.000 0.000 0.298 111 I C -0.369 175.754 176.117 0.011 0.000 1.089 111 I CA -0.552 60.729 61.300 -0.032 0.000 1.041 111 I CB 2.135 40.194 38.000 0.099 0.000 1.235 111 I HN 0.578 nan 8.210 nan 0.000 0.423 115 Y N -0.614 119.606 120.300 -0.135 0.000 2.481 115 Y HA 0.295 4.845 4.550 -0.000 0.000 0.247 115 Y C 1.823 177.485 175.900 -0.396 0.000 1.151 115 Y CA 0.212 57.990 58.100 -0.537 0.000 1.238 115 Y CB 0.741 38.873 38.460 -0.547 0.000 1.179 115 Y HN 0.235 nan 8.280 nan 0.000 0.524 116 S N -1.158 114.554 115.700 0.019 0.000 3.429 116 S HA 0.076 4.546 4.470 -0.000 0.000 0.237 116 S C 0.477 175.159 174.600 0.136 0.000 1.037 116 S CA -0.508 57.748 58.200 0.093 0.000 0.806 116 S CB 0.284 63.509 63.200 0.041 0.000 0.882 116 S HN 0.080 nan 8.310 nan 0.000 0.556 117 K N 1.914 122.355 120.400 0.068 0.000 2.405 117 K HA 0.198 4.518 4.320 -0.000 0.000 0.276 117 K C 0.889 177.544 176.600 0.092 0.000 1.099 117 K CA 0.985 57.305 56.287 0.054 0.000 1.120 117 K CB -0.375 32.130 32.500 0.008 0.000 0.877 117 K HN 0.528 nan 8.250 nan 0.000 0.472 118 G N 4.059 112.910 108.800 0.086 0.000 2.184 118 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 118 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 118 G C -0.126 174.850 174.900 0.126 0.000 0.975 118 G CA 0.156 45.302 45.100 0.077 0.000 0.642 118 G HN 0.635 nan 8.290 nan 0.000 0.536 119 F N 2.529 122.503 119.950 0.040 0.000 2.384 119 F HA 0.585 5.112 4.527 -0.000 0.000 0.359 119 F C 1.016 176.864 175.800 0.081 0.000 1.143 119 F CA 0.315 58.361 58.000 0.077 0.000 1.216 119 F CB 0.157 39.226 39.000 0.115 0.000 1.512 119 F HN 0.228 nan 8.300 nan 0.000 0.573 120 G N 2.618 111.418 108.800 -0.001 0.000 3.234 120 G HA2 0.112 4.072 3.960 -0.000 0.000 0.159 120 G HA3 0.112 4.072 3.960 -0.000 0.000 0.159 120 G C -1.181 173.756 174.900 0.062 0.000 1.175 120 G CA -0.640 44.490 45.100 0.051 0.000 0.900 120 G HN 0.271 nan 8.290 nan 0.000 0.621 121 W N 0.764 122.014 121.300 -0.083 0.000 2.343 121 W HA 0.342 5.002 4.660 -0.000 0.000 0.337 121 W C 1.295 177.734 176.519 -0.134 0.000 1.320 121 W CA 0.941 58.233 57.345 -0.088 0.000 1.290 121 W CB -0.403 29.025 29.460 -0.054 0.000 1.206 121 W HN 1.255 nan 8.180 nan 0.000 0.565 122 A N 2.200 125.045 122.820 0.041 0.000 3.132 122 A HA -0.247 4.073 4.320 -0.000 0.000 0.266 122 A C 1.758 179.258 177.584 -0.139 0.000 1.216 122 A CA 1.829 53.830 52.037 -0.060 0.000 0.985 122 A CB -1.950 17.038 19.000 -0.019 0.000 1.102 122 A HN 1.319 nan 8.150 nan 0.000 0.833 123 A N 0.231 122.879 122.820 -0.287 0.000 2.024 123 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 123 A C 1.856 179.199 177.584 -0.401 0.000 1.164 123 A CA 1.944 53.663 52.037 -0.530 0.000 0.643 123 A CB -0.427 17.790 19.000 -1.305 0.000 0.806 123 A HN 1.210 nan 8.150 nan 0.000 0.451 124 E N 0.154 120.196 120.200 -0.264 0.000 2.268 124 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 124 E C 1.479 178.058 176.600 -0.034 0.000 0.995 124 E CA 1.025 57.402 56.400 -0.039 0.000 0.836 124 E CB -0.504 29.222 29.700 0.044 0.000 0.763 124 E HN 0.443 nan 8.360 nan 0.000 0.491 125 L N 1.669 122.849 121.223 -0.072 0.000 2.131 125 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 125 L C 2.373 179.200 176.870 -0.072 0.000 1.087 125 L CA 1.704 56.510 54.840 -0.056 0.000 0.767 125 L CB -1.513 40.512 42.059 -0.056 0.000 0.917 125 L HN 0.197 nan 8.230 nan 0.000 0.441 126 N N -0.048 118.597 118.700 -0.092 0.000 2.120 126 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 126 N C 1.853 177.273 175.510 -0.149 0.000 1.024 126 N CA 1.199 54.190 53.050 -0.098 0.000 0.852 126 N CB -0.160 38.276 38.487 -0.086 0.000 1.003 126 N HN 0.256 nan 8.380 nan 0.000 0.424 127 L N 0.201 121.332 121.223 -0.153 0.000 2.013 127 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 127 L C 2.525 178.982 176.870 -0.688 0.000 1.073 127 L CA 1.577 56.201 54.840 -0.360 0.000 0.753 127 L CB -0.633 41.383 42.059 -0.071 0.000 0.890 127 L HN 0.412 nan 8.230 nan 0.000 0.432 128 Q N -0.422 119.228 119.800 -0.250 0.000 2.084 128 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 128 Q C 1.900 177.854 176.000 -0.078 0.000 0.978 128 Q CA 1.537 57.302 55.803 -0.063 0.000 0.844 128 Q CB -0.161 28.604 28.738 0.044 0.000 0.898 128 Q HN 0.496 nan 8.270 nan 0.000 0.426 129 D N 0.136 120.475 120.400 -0.101 0.000 2.123 129 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 129 D C 1.954 178.200 176.300 -0.090 0.000 0.992 129 D CA 0.849 54.807 54.000 -0.069 0.000 0.833 129 D CB -0.142 40.617 40.800 -0.068 0.000 0.954 129 D HN 0.027 nan 8.370 nan 0.000 0.455 130 V N 0.608 120.408 119.914 -0.191 0.000 2.358 130 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 130 V C 2.015 178.032 176.094 -0.128 0.000 1.047 130 V CA 1.307 63.499 62.300 -0.179 0.000 1.035 130 V CB -0.569 31.114 31.823 -0.232 0.000 0.658 130 V HN 0.172 nan 8.190 nan 0.000 0.452 131 Y N 0.512 120.789 120.300 -0.039 0.000 2.293 131 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 131 Y C 2.570 178.425 175.900 -0.076 0.000 1.137 131 Y CA 0.702 58.743 58.100 -0.098 0.000 1.202 131 Y CB -0.767 37.813 38.460 0.199 0.000 0.990 131 Y HN 0.188 nan 8.280 nan 0.000 0.537 132 R N 0.022 120.604 120.500 0.137 0.000 2.148 132 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 132 R C 1.885 178.223 176.300 0.063 0.000 1.103 132 R CA 0.859 57.027 56.100 0.113 0.000 0.983 132 R CB 0.007 30.355 30.300 0.081 0.000 0.874 132 R HN 0.160 nan 8.270 nan 0.000 0.451 133 K N 0.425 120.837 120.400 0.020 0.000 2.305 133 K HA 0.020 4.340 4.320 -0.000 0.000 0.199 133 K C 1.943 178.548 176.600 0.007 0.000 1.047 133 K CA 0.738 57.061 56.287 0.061 0.000 0.976 133 K CB 0.171 32.729 32.500 0.098 0.000 0.765 133 K HN 0.231 nan 8.250 nan 0.000 0.474 134 L N -0.947 120.157 121.223 -0.198 0.000 2.253 134 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 134 L C 1.010 177.652 176.870 -0.379 0.000 1.078 134 L CA 0.593 55.158 54.840 -0.458 0.000 0.805 134 L CB 0.011 41.408 42.059 -1.102 0.000 0.963 134 L HN -0.042 nan 8.230 nan 0.000 0.459 135 F N -1.124 118.825 119.950 -0.002 0.000 2.654 135 F HA 0.267 4.794 4.527 -0.000 0.000 0.303 135 F C 0.079 175.979 175.800 0.167 0.000 1.099 135 F CA -1.013 56.969 58.000 -0.030 0.000 1.270 135 F CB -0.006 38.924 39.000 -0.117 0.000 1.024 135 F HN -0.098 nan 8.300 nan 0.000 0.548 136 D N 0.020 120.566 120.400 0.244 0.000 2.696 136 D HA 0.525 5.165 4.640 -0.000 0.000 0.251 136 D C 0.062 176.448 176.300 0.144 0.000 1.188 136 D CA 0.311 54.427 54.000 0.194 0.000 0.876 136 D CB 1.482 42.375 40.800 0.155 0.000 1.334 136 D HN 0.326 nan 8.370 nan 0.000 0.540 137 G N 2.477 111.355 108.800 0.130 0.000 2.603 137 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 137 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 137 G C -0.765 174.194 174.900 0.098 0.000 1.286 137 G CA -0.918 44.247 45.100 0.109 0.000 0.871 137 G HN 0.525 nan 8.290 nan 0.000 0.568 138 E N 0.439 120.687 120.200 0.080 0.000 2.338 138 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 138 E C 0.825 177.444 176.600 0.033 0.000 1.029 138 E CA -0.141 56.293 56.400 0.057 0.000 0.872 138 E CB 0.864 30.592 29.700 0.046 0.000 1.015 138 E HN 0.460 nan 8.360 nan 0.000 0.417 139 R N 0.368 120.876 120.500 0.014 0.000 2.691 139 R HA 0.416 4.756 4.340 -0.000 0.000 0.259 139 R C 0.701 176.968 176.300 -0.054 0.000 1.048 139 R CA -0.246 55.834 56.100 -0.033 0.000 1.086 139 R CB 1.095 31.381 30.300 -0.023 0.000 1.166 139 R HN 0.802 nan 8.270 nan 0.000 0.526 140 G N 0.672 109.411 108.800 -0.103 0.000 2.203 140 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 140 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 140 G C 0.512 175.367 174.900 -0.075 0.000 1.012 140 G CA 0.344 45.381 45.100 -0.104 0.000 0.749 140 G HN 0.498 nan 8.290 nan 0.000 0.512 141 L N 0.170 121.354 121.223 -0.065 0.000 2.554 141 L HA 0.374 4.714 4.340 -0.000 0.000 0.226 141 L C 1.735 178.591 176.870 -0.023 0.000 1.137 141 L CA 0.539 55.363 54.840 -0.028 0.000 0.863 141 L CB -0.558 41.504 42.059 0.005 0.000 0.985 141 L HN 1.060 nan 8.230 nan 0.000 0.451 142 G N -0.099 108.672 108.800 -0.048 0.000 2.731 142 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.686 142 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.686 142 G C -1.289 173.655 174.900 0.074 0.000 1.395 142 G CA -0.502 44.589 45.100 -0.015 0.000 0.870 142 G HN 0.115 nan 8.290 nan 0.000 0.591 143 Y N 1.945 122.216 120.300 -0.049 0.000 2.376 143 Y HA 0.553 5.103 4.550 -0.000 0.000 0.321 143 Y C -2.406 173.503 175.900 0.014 0.000 1.189 143 Y CA -1.677 56.429 58.100 0.010 0.000 1.069 143 Y CB 1.811 40.307 38.460 0.060 0.000 1.292 143 Y HN 0.685 nan 8.280 nan 0.000 0.430 144 P HA 0.297 nan 4.420 nan 0.000 0.271 144 P C 0.707 177.834 177.300 -0.290 0.000 1.218 144 P CA 0.302 62.990 63.100 -0.686 0.000 0.780 144 P CB 0.719 32.144 31.700 -0.459 0.000 0.901 145 R N 1.746 122.080 120.500 -0.277 0.000 2.154 145 R HA -0.202 4.138 4.340 -0.000 0.000 0.248 145 R C 2.142 178.390 176.300 -0.086 0.000 1.155 145 R CA 2.669 58.700 56.100 -0.115 0.000 0.979 145 R CB -2.222 28.029 30.300 -0.082 0.000 0.869 145 R HN 0.728 nan 8.270 nan 0.000 0.452 146 E N 0.962 121.099 120.200 -0.104 0.000 2.338 146 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 146 E C 2.011 178.580 176.600 -0.052 0.000 1.007 146 E CA 1.071 57.430 56.400 -0.069 0.000 0.849 146 E CB -0.347 29.312 29.700 -0.069 0.000 0.774 146 E HN 0.772 nan 8.360 nan 0.000 0.506 147 R N -1.111 119.355 120.500 -0.056 0.000 2.432 147 R HA 0.446 4.786 4.340 -0.000 0.000 0.260 147 R C 2.426 178.709 176.300 -0.029 0.000 0.935 147 R CA 0.523 56.602 56.100 -0.035 0.000 1.080 147 R CB 0.416 30.701 30.300 -0.024 0.000 1.155 147 R HN 0.363 nan 8.270 nan 0.000 0.531 148 A N 1.348 124.148 122.820 -0.034 0.000 1.917 148 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 148 A C 2.055 179.622 177.584 -0.028 0.000 1.182 148 A CA 1.833 53.853 52.037 -0.028 0.000 0.633 148 A CB -0.182 18.802 19.000 -0.025 0.000 0.819 148 A HN 0.174 nan 8.150 nan 0.000 0.448 149 E N -0.658 119.527 120.200 -0.026 0.000 2.112 149 E HA 0.083 4.433 4.350 -0.000 0.000 0.190 149 E C 1.082 177.666 176.600 -0.025 0.000 0.979 149 E CA 0.514 56.900 56.400 -0.024 0.000 0.814 149 E CB -0.483 29.205 29.700 -0.020 0.000 0.762 149 E HN 0.713 nan 8.360 nan 0.000 0.460 153 K N 0.888 121.262 120.400 -0.044 0.000 2.057 153 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 153 K C 1.093 177.667 176.600 -0.045 0.000 1.049 153 K CA 1.906 58.169 56.287 -0.039 0.000 0.931 153 K CB -0.041 32.443 32.500 -0.028 0.000 0.714 153 K HN 0.121 nan 8.250 nan 0.000 0.440 154 N N 0.906 119.579 118.700 -0.046 0.000 2.309 154 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 154 N C 1.576 177.042 175.510 -0.074 0.000 1.018 154 N CA 0.899 53.921 53.050 -0.047 0.000 0.876 154 N CB -0.059 38.406 38.487 -0.037 0.000 0.972 154 N HN 0.273 nan 8.380 nan 0.000 0.434 155 R N -0.050 120.388 120.500 -0.103 0.000 2.115 155 R HA 0.017 4.357 4.340 -0.000 0.000 0.230 155 R C 2.203 178.404 176.300 -0.166 0.000 1.111 155 R CA 1.114 57.113 56.100 -0.169 0.000 0.976 155 R CB -0.400 29.781 30.300 -0.199 0.000 0.870 155 R HN 0.186 nan 8.270 nan 0.000 0.445 156 G N 1.424 110.160 108.800 -0.107 0.000 2.394 156 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 156 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 156 G C 1.470 176.336 174.900 -0.056 0.000 1.176 156 G CA 0.336 45.388 45.100 -0.080 0.000 0.786 156 G HN 0.116 nan 8.290 nan 0.000 0.533 157 I N 0.252 120.794 120.570 -0.045 0.000 2.208 157 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 157 I C 2.564 178.672 176.117 -0.015 0.000 1.097 157 I CA 0.641 61.928 61.300 -0.023 0.000 1.363 157 I CB -0.176 37.813 38.000 -0.019 0.000 1.051 157 I HN 0.180 nan 8.210 nan 0.000 0.413 158 L N 0.957 122.158 121.223 -0.036 0.000 2.083 158 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 158 L C 2.557 179.446 176.870 0.032 0.000 1.083 158 L CA 1.764 56.598 54.840 -0.009 0.000 0.752 158 L CB -0.641 41.385 42.059 -0.054 0.000 0.899 158 L HN 0.078 nan 8.230 nan 0.000 0.433 159 R N -0.381 120.094 120.500 -0.042 0.000 2.096 159 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 159 R C 2.130 178.484 176.300 0.091 0.000 1.127 159 R CA 1.724 57.853 56.100 0.049 0.000 0.968 159 R CB -0.307 29.968 30.300 -0.042 0.000 0.861 159 R HN 0.562 nan 8.270 nan 0.000 0.440 160 E N 0.499 120.724 120.200 0.040 0.000 2.106 160 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 160 E C 1.919 178.546 176.600 0.045 0.000 0.984 160 E CA 0.698 57.120 56.400 0.037 0.000 0.806 160 E CB -0.061 29.649 29.700 0.017 0.000 0.750 160 E HN 0.088 nan 8.360 nan 0.000 0.458 161 L N 1.848 123.101 121.223 0.050 0.000 1.994 161 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 161 L C 2.211 179.119 176.870 0.063 0.000 1.071 161 L CA 1.938 56.807 54.840 0.050 0.000 0.745 161 L CB -0.283 41.807 42.059 0.052 0.000 0.892 161 L HN -0.118 nan 8.230 nan 0.000 0.431 162 K N -0.978 119.486 120.400 0.105 0.000 2.148 162 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 162 K C 1.671 178.308 176.600 0.062 0.000 1.050 162 K CA 1.427 57.773 56.287 0.099 0.000 0.942 162 K CB -0.090 32.516 32.500 0.177 0.000 0.724 162 K HN 0.383 nan 8.250 nan 0.000 0.446 163 D N 0.232 120.676 120.400 0.073 0.000 2.178 163 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 163 D C 1.615 177.929 176.300 0.024 0.000 0.980 163 D CA 1.188 55.215 54.000 0.045 0.000 0.842 163 D CB 0.006 40.834 40.800 0.047 0.000 0.948 163 D HN 0.343 nan 8.370 nan 0.000 0.472 164 A N 0.490 123.325 122.820 0.025 0.000 1.970 164 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 164 A C 2.316 179.905 177.584 0.009 0.000 1.170 164 A CA 1.734 53.780 52.037 0.015 0.000 0.645 164 A CB -0.211 18.798 19.000 0.016 0.000 0.816 164 A HN 0.299 nan 8.150 nan 0.000 0.447 165 S N -1.714 113.992 115.700 0.010 0.000 2.421 165 S HA 0.043 4.513 4.470 -0.000 0.000 0.224 165 S C 0.749 175.343 174.600 -0.010 0.000 1.035 165 S CA 0.331 58.532 58.200 0.001 0.000 0.953 165 S CB -0.731 62.472 63.200 0.004 0.000 0.810 165 S HN 0.431 nan 8.310 nan 0.000 0.497 166 C N 3.168 122.460 119.300 -0.014 0.000 2.350 166 C HA 0.600 5.060 4.460 -0.000 0.000 0.348 166 C C 0.802 175.777 174.990 -0.026 0.000 1.260 166 C CA -1.100 57.901 59.018 -0.029 0.000 1.966 166 C CB 0.238 27.948 27.740 -0.050 0.000 2.380 166 C HN 0.489 nan 8.230 nan 0.000 0.535 167 R N 2.250 122.731 120.500 -0.032 0.000 2.582 167 R HA 0.210 4.550 4.340 -0.000 0.000 0.271 167 R C 0.605 176.883 176.300 -0.036 0.000 1.078 167 R CA -0.183 55.898 56.100 -0.032 0.000 1.127 167 R CB 0.541 30.819 30.300 -0.037 0.000 1.038 167 R HN 0.808 nan 8.270 nan 0.000 0.500 171 T N -0.139 114.341 114.554 -0.123 0.000 2.684 171 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 171 T C 1.732 176.359 174.700 -0.122 0.000 1.036 171 T CA 2.153 64.183 62.100 -0.117 0.000 1.148 171 T CB -0.299 68.525 68.868 -0.074 0.000 0.863 171 T HN 0.179 nan 8.240 nan 0.000 0.436 172 V N 1.572 121.425 119.914 -0.102 0.000 2.343 172 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 172 V C 2.497 178.527 176.094 -0.108 0.000 1.051 172 V CA 1.500 63.747 62.300 -0.089 0.000 1.036 172 V CB -0.726 31.052 31.823 -0.074 0.000 0.654 172 V HN 0.448 nan 8.190 nan 0.000 0.451 173 L N -0.546 120.591 121.223 -0.144 0.000 2.083 173 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 173 L C 2.539 179.279 176.870 -0.217 0.000 1.083 173 L CA 1.720 56.468 54.840 -0.154 0.000 0.752 173 L CB -0.571 41.386 42.059 -0.171 0.000 0.899 173 L HN 0.310 nan 8.230 nan 0.000 0.433 174 K N -0.712 119.476 120.400 -0.353 0.000 2.228 174 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 174 K C 1.885 178.427 176.600 -0.097 0.000 1.051 174 K CA 1.628 57.729 56.287 -0.310 0.000 0.960 174 K CB -0.017 32.277 32.500 -0.343 0.000 0.743 174 K HN 0.434 nan 8.250 nan 0.000 0.458 175 T N -2.110 112.390 114.554 -0.089 0.000 3.022 175 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 175 T C 0.754 175.431 174.700 -0.037 0.000 1.060 175 T CA -0.423 61.646 62.100 -0.051 0.000 1.013 175 T CB 0.118 68.954 68.868 -0.053 0.000 0.982 175 T HN -0.075 nan 8.240 nan 0.000 0.508 176 V N 2.492 122.383 119.914 -0.039 0.000 3.003 176 V HA 0.213 4.333 4.120 -0.000 0.000 0.305 176 V C 0.175 176.256 176.094 -0.022 0.000 1.078 176 V CA -0.807 61.472 62.300 -0.034 0.000 1.083 176 V CB 1.017 32.814 31.823 -0.042 0.000 1.039 176 V HN 0.495 nan 8.190 nan 0.000 0.481 177 D N 3.878 124.261 120.400 -0.029 0.000 2.502 177 D HA -0.044 4.596 4.640 -0.000 0.000 0.249 177 D C 0.789 177.076 176.300 -0.022 0.000 1.188 177 D CA 0.194 54.178 54.000 -0.026 0.000 0.890 177 D CB 1.197 41.975 40.800 -0.037 0.000 1.140 177 D HN 0.626 nan 8.370 nan 0.000 0.505 178 Q N 2.973 122.768 119.800 -0.009 0.000 2.369 178 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 178 Q C 0.921 176.904 176.000 -0.028 0.000 0.963 178 Q CA 0.732 56.534 55.803 -0.001 0.000 0.894 178 Q CB 0.218 28.966 28.738 0.017 0.000 0.965 178 Q HN 0.606 nan 8.270 nan 0.000 0.475 179 D N 0.480 120.860 120.400 -0.034 0.000 2.149 179 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 179 D C 1.943 178.207 176.300 -0.060 0.000 0.972 179 D CA 0.348 54.321 54.000 -0.045 0.000 0.835 179 D CB 0.060 40.836 40.800 -0.040 0.000 0.966 179 D HN 0.122 nan 8.370 nan 0.000 0.476 180 L N 0.821 122.007 121.223 -0.061 0.000 2.046 180 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 180 L C 2.112 178.929 176.870 -0.089 0.000 1.077 180 L CA 1.254 56.048 54.840 -0.076 0.000 0.747 180 L CB -0.641 41.374 42.059 -0.074 0.000 0.896 180 L HN 0.012 nan 8.230 nan 0.000 0.432 181 L N -0.383 120.794 121.223 -0.077 0.000 2.017 181 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 181 L C 2.630 179.418 176.870 -0.135 0.000 1.073 181 L CA 1.709 56.493 54.840 -0.093 0.000 0.745 181 L CB -0.729 41.307 42.059 -0.039 0.000 0.894 181 L HN 0.233 nan 8.230 nan 0.000 0.432 182 R N -0.452 119.981 120.500 -0.112 0.000 2.096 182 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 182 R C 2.188 178.401 176.300 -0.146 0.000 1.127 182 R CA 1.286 57.308 56.100 -0.131 0.000 0.968 182 R CB -0.602 29.642 30.300 -0.092 0.000 0.861 182 R HN 0.552 nan 8.270 nan 0.000 0.440 183 A N 0.929 123.677 122.820 -0.119 0.000 1.968 183 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 183 A C 2.282 179.786 177.584 -0.132 0.000 1.169 183 A CA 1.270 53.243 52.037 -0.106 0.000 0.638 183 A CB -0.331 18.619 19.000 -0.083 0.000 0.812 183 A HN 0.366 nan 8.150 nan 0.000 0.446 184 A N 0.446 123.169 122.820 -0.161 0.000 1.969 184 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 184 A C 1.834 179.254 177.584 -0.272 0.000 1.169 184 A CA 1.395 53.323 52.037 -0.181 0.000 0.635 184 A CB -0.614 18.282 19.000 -0.175 0.000 0.810 184 A HN 1.025 nan 8.150 nan 0.000 0.445 185 I N -4.901 115.422 120.570 -0.413 0.000 3.974 185 I HA 0.526 4.696 4.170 -0.000 0.000 0.334 185 I C 1.406 177.232 176.117 -0.485 0.000 1.437 185 I CA 0.477 61.292 61.300 -0.808 0.000 1.113 185 I CB 0.378 37.537 38.000 -1.402 0.000 1.063 185 I HN 0.058 nan 8.210 nan 0.000 0.400 186 A N 1.417 124.105 122.820 -0.221 0.000 2.235 186 A HA 0.375 4.695 4.320 -0.000 0.000 0.208 186 A C 1.489 179.081 177.584 0.013 0.000 1.172 186 A CA 0.411 52.395 52.037 -0.088 0.000 0.786 186 A CB -1.080 17.881 19.000 -0.065 0.000 0.804 186 A HN 0.554 nan 8.150 nan 0.000 0.479 187 G N 0.409 109.245 108.800 0.059 0.000 2.414 187 G HA2 0.238 4.198 3.960 -0.000 0.000 0.236 187 G HA3 0.238 4.198 3.960 -0.000 0.000 0.236 187 G C 0.744 175.778 174.900 0.223 0.000 1.293 187 G CA 0.351 45.556 45.100 0.175 0.000 0.869 187 G HN 0.666 nan 8.290 nan 0.000 0.556 188 E N 1.361 121.688 120.200 0.211 0.000 2.160 188 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 188 E C 1.121 177.819 176.600 0.162 0.000 0.991 188 E CA 0.861 57.356 56.400 0.160 0.000 0.810 188 E CB 0.026 29.791 29.700 0.109 0.000 0.742 188 E HN 0.340 nan 8.360 nan 0.000 0.466 189 K N -0.157 120.363 120.400 0.201 0.000 2.358 189 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 189 K C 1.276 177.973 176.600 0.162 0.000 1.025 189 K CA -0.193 56.172 56.287 0.129 0.000 1.104 189 K CB -0.089 32.443 32.500 0.054 0.000 0.855 189 K HN 0.157 nan 8.250 nan 0.000 0.531 190 F N 2.589 122.628 119.950 0.149 0.000 2.043 190 F HA -0.319 4.208 4.527 -0.000 0.000 0.297 190 F C 2.151 178.081 175.800 0.217 0.000 1.121 190 F CA 2.080 60.209 58.000 0.213 0.000 1.199 190 F CB -0.319 38.780 39.000 0.164 0.000 0.968 190 F HN 0.063 nan 8.300 nan 0.000 0.478 191 A N -0.055 122.998 122.820 0.389 0.000 1.903 191 A HA -0.346 3.974 4.320 -0.000 0.000 0.219 191 A C 2.238 179.979 177.584 0.261 0.000 1.191 191 A CA 2.184 54.494 52.037 0.456 0.000 0.638 191 A CB -1.311 17.972 19.000 0.471 0.000 0.823 191 A HN 0.675 nan 8.150 nan 0.000 0.451 192 E N -0.484 119.805 120.200 0.149 0.000 2.153 192 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 192 E C 1.820 178.435 176.600 0.026 0.000 0.988 192 E CA 1.163 57.613 56.400 0.082 0.000 0.811 192 E CB -0.153 29.579 29.700 0.052 0.000 0.746 192 E HN 0.669 nan 8.360 nan 0.000 0.466 193 L N -0.595 120.595 121.223 -0.055 0.000 2.253 193 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 193 L C 2.194 178.992 176.870 -0.120 0.000 1.078 193 L CA 0.154 54.940 54.840 -0.091 0.000 0.805 193 L CB -0.284 41.538 42.059 -0.396 0.000 0.963 193 L HN 0.160 nan 8.230 nan 0.000 0.459 194 F N 0.278 119.985 119.950 -0.405 0.000 2.059 194 F HA -0.160 4.367 4.527 -0.000 0.000 0.289 194 F C 2.443 178.001 175.800 -0.404 0.000 1.128 194 F CA 1.325 58.979 58.000 -0.577 0.000 1.181 194 F CB -0.550 37.613 39.000 -1.396 0.000 1.012 194 F HN -0.128 nan 8.300 nan 0.000 0.473 195 Y N 0.614 120.830 120.300 -0.140 0.000 2.193 195 Y HA -0.159 4.391 4.550 -0.000 0.000 0.285 195 Y C -0.547 175.223 175.900 -0.217 0.000 1.166 195 Y CA 1.705 59.715 58.100 -0.149 0.000 1.181 195 Y CB -2.537 35.968 38.460 0.075 0.000 0.976 195 Y HN 0.177 nan 8.280 nan 0.000 0.520 196 P HA -0.030 nan 4.420 nan 0.000 0.233 196 P C 0.613 177.840 177.300 -0.123 0.000 1.167 196 P CA 1.310 64.385 63.100 -0.042 0.000 0.770 196 P CB 0.230 31.932 31.700 0.003 0.000 0.837 197 N N -2.220 116.320 118.700 -0.266 0.000 2.227 197 N HA 0.018 4.757 4.740 -0.000 0.000 0.196 197 N C 0.051 175.328 175.510 -0.387 0.000 1.142 197 N CA -0.056 52.819 53.050 -0.292 0.000 0.887 197 N CB -0.017 38.262 38.487 -0.347 0.000 1.022 197 N HN 0.103 nan 8.380 nan 0.000 0.500 198 C N 2.411 121.348 119.300 -0.605 0.000 2.648 198 C HA 0.143 4.603 4.460 -0.000 0.000 0.415 198 C C 1.588 176.421 174.990 -0.261 0.000 1.366 198 C CA 0.070 58.712 59.018 -0.628 0.000 1.756 198 C CB -0.331 26.813 27.740 -0.993 0.000 2.549 198 C HN 0.324 nan 8.230 nan 0.000 0.597 199 K N 2.275 122.578 120.400 -0.162 0.000 2.354 199 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 199 K C 0.154 176.739 176.600 -0.024 0.000 1.045 199 K CA 0.135 56.378 56.287 -0.073 0.000 1.026 199 K CB 0.183 32.652 32.500 -0.051 0.000 0.866 199 K HN 0.668 nan 8.250 nan 0.000 0.530 200 D N 1.638 122.035 120.400 -0.004 0.000 2.443 200 D HA 0.033 4.673 4.640 -0.000 0.000 0.221 200 D C -0.035 176.314 176.300 0.082 0.000 1.097 200 D CA -0.083 53.943 54.000 0.044 0.000 0.865 200 D CB 1.052 41.889 40.800 0.062 0.000 1.034 200 D HN -0.049 nan 8.370 nan 0.000 0.511 201 D N 2.817 123.259 120.400 0.070 0.000 2.178 201 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 201 D C 1.765 178.141 176.300 0.126 0.000 0.980 201 D CA 0.796 54.852 54.000 0.093 0.000 0.842 201 D CB 0.179 41.018 40.800 0.064 0.000 0.948 201 D HN 0.558 nan 8.370 nan 0.000 0.472 202 A N 0.769 123.654 122.820 0.108 0.000 1.902 202 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 202 A C 2.357 180.042 177.584 0.169 0.000 1.181 202 A CA 0.793 52.899 52.037 0.116 0.000 0.623 202 A CB -0.582 18.463 19.000 0.074 0.000 0.818 202 A HN 0.179 nan 8.150 nan 0.000 0.443 203 I N -0.405 120.272 120.570 0.179 0.000 2.202 203 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 203 I C 2.983 179.310 176.117 0.349 0.000 1.091 203 I CA 0.982 62.425 61.300 0.239 0.000 1.368 203 I CB -0.395 37.742 38.000 0.228 0.000 1.058 203 I HN 0.354 nan 8.210 nan 0.000 0.410 204 A N 1.077 124.131 122.820 0.390 0.000 1.902 204 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 204 A C 2.065 179.891 177.584 0.405 0.000 1.181 204 A CA 1.902 54.271 52.037 0.555 0.000 0.623 204 A CB -0.654 18.640 19.000 0.491 0.000 0.818 204 A HN 0.413 nan 8.150 nan 0.000 0.443 205 N N -1.491 117.365 118.700 0.260 0.000 2.142 205 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 205 N C 1.603 177.206 175.510 0.154 0.000 1.023 205 N CA 1.659 54.810 53.050 0.168 0.000 0.852 205 N CB -0.608 37.960 38.487 0.134 0.000 0.998 205 N HN 0.651 nan 8.380 nan 0.000 0.424 206 Y N 1.696 122.062 120.300 0.110 0.000 2.181 206 Y HA -0.032 4.518 4.550 -0.000 0.000 0.288 206 Y C 2.196 178.145 175.900 0.080 0.000 1.146 206 Y CA 1.234 59.379 58.100 0.075 0.000 1.164 206 Y CB -0.332 38.161 38.460 0.056 0.000 0.982 206 Y HN -0.023 nan 8.280 nan 0.000 0.515 207 L N -0.481 120.828 121.223 0.143 0.000 2.093 207 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 207 L C 2.438 179.342 176.870 0.057 0.000 1.085 207 L CA 1.391 56.281 54.840 0.084 0.000 0.755 207 L CB -0.447 41.732 42.059 0.200 0.000 0.904 207 L HN 0.128 nan 8.230 nan 0.000 0.435 208 R N -0.240 120.329 120.500 0.114 0.000 2.189 208 R HA -0.093 4.247 4.340 -0.000 0.000 0.218 208 R C 2.477 178.737 176.300 -0.067 0.000 1.074 208 R CA 1.263 57.372 56.100 0.015 0.000 0.991 208 R CB -0.214 30.051 30.300 -0.059 0.000 0.883 208 R HN 0.394 nan 8.270 nan 0.000 0.457 209 S N 0.488 116.109 115.700 -0.132 0.000 2.515 209 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 209 S C 1.785 176.258 174.600 -0.212 0.000 0.987 209 S CA 0.622 58.715 58.200 -0.178 0.000 0.936 209 S CB -0.131 62.927 63.200 -0.236 0.000 0.766 209 S HN 0.256 nan 8.310 nan 0.000 0.528 210 L N 0.771 121.853 121.223 -0.235 0.000 2.418 210 L HA 0.135 4.475 4.340 -0.000 0.000 0.218 210 L C 0.746 177.552 176.870 -0.106 0.000 1.125 210 L CA 0.075 54.799 54.840 -0.192 0.000 0.835 210 L CB -0.628 41.312 42.059 -0.199 0.000 0.953 210 L HN 0.244 nan 8.230 nan 0.000 0.454 211 D N 0.000 120.352 120.400 -0.080 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 211 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683