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 2zcy_1_T DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 175.058 174.900 0.263 0.000 0.946 5 G CA 0.000 45.209 45.100 0.182 0.000 0.502 6 T N -4.151 110.450 114.554 0.079 0.000 2.681 6 T HA 0.623 4.973 4.350 0.000 0.000 0.296 6 T C 0.960 175.563 174.700 -0.162 0.000 1.157 6 T CA 0.510 62.653 62.100 0.071 0.000 1.025 6 T CB 1.309 70.197 68.868 0.033 0.000 1.441 6 T HN 2.593 nan 8.240 nan 0.000 0.504 7 G N -0.370 108.381 108.800 -0.081 0.000 2.147 7 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 7 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 7 G C 0.206 175.017 174.900 -0.148 0.000 1.005 7 G CA 0.421 45.446 45.100 -0.126 0.000 0.713 7 G HN 0.814 nan 8.290 nan 0.000 0.515 8 Y N 0.925 121.208 120.300 -0.028 0.000 2.553 8 Y HA 0.174 4.724 4.550 -0.000 0.000 0.303 8 Y C 1.943 177.876 175.900 0.055 0.000 1.194 8 Y CA 0.882 59.009 58.100 0.045 0.000 1.305 8 Y CB 0.409 38.947 38.460 0.132 0.000 1.045 8 Y HN 0.480 nan 8.280 nan 0.000 0.514 9 D N -1.345 119.093 120.400 0.064 0.000 2.501 9 D HA 0.060 4.700 4.640 0.000 0.000 0.224 9 D C 0.907 177.229 176.300 0.036 0.000 1.202 9 D CA 0.188 54.195 54.000 0.011 0.000 0.829 9 D CB -0.443 40.273 40.800 -0.140 0.000 1.023 9 D HN 0.362 nan 8.370 nan 0.000 0.499 10 L N -0.704 120.536 121.223 0.027 0.000 2.408 10 L HA 0.208 4.548 4.340 0.000 0.000 0.215 10 L C 0.999 177.878 176.870 0.015 0.000 1.081 10 L CA 0.184 55.040 54.840 0.026 0.000 0.840 10 L CB 0.292 42.350 42.059 -0.000 0.000 1.002 10 L HN -0.109 nan 8.230 nan 0.000 0.468 11 S N -0.528 115.177 115.700 0.008 0.000 2.503 11 S HA 0.238 4.708 4.470 0.000 0.000 0.301 11 S C 0.593 175.185 174.600 -0.013 0.000 1.087 11 S CA -0.637 57.562 58.200 -0.001 0.000 1.042 11 S CB 1.678 64.876 63.200 -0.004 0.000 1.043 11 S HN 0.093 nan 8.310 nan 0.000 0.489 12 N N 2.255 120.940 118.700 -0.026 0.000 2.028 12 N HA -0.124 4.616 4.740 0.000 0.000 0.194 12 N C 1.673 177.121 175.510 -0.103 0.000 1.050 12 N CA 2.287 55.304 53.050 -0.056 0.000 0.848 12 N CB -0.475 37.984 38.487 -0.046 0.000 1.038 12 N HN 0.603 nan 8.380 nan 0.000 0.423 13 S N -0.363 115.273 115.700 -0.106 0.000 2.660 13 S HA 0.082 4.552 4.470 0.000 0.000 0.228 13 S C 0.563 175.026 174.600 -0.228 0.000 0.966 13 S CA -0.334 57.752 58.200 -0.190 0.000 0.940 13 S CB -0.687 62.417 63.200 -0.162 0.000 0.773 13 S HN 0.056 nan 8.310 nan 0.000 0.535 14 V N 2.595 122.436 119.914 -0.123 0.000 2.555 14 V HA 0.281 4.401 4.120 0.000 0.000 0.286 14 V C -0.070 176.002 176.094 -0.037 0.000 1.044 14 V CA -0.426 61.859 62.300 -0.024 0.000 1.026 14 V CB -0.273 31.608 31.823 0.097 0.000 0.981 14 V HN 0.361 nan 8.190 nan 0.000 0.480 15 F N 3.549 123.551 119.950 0.086 0.000 2.420 15 F HA 0.378 4.905 4.527 -0.000 0.000 0.352 15 F C 1.055 176.880 175.800 0.042 0.000 1.108 15 F CA -0.130 57.889 58.000 0.032 0.000 1.162 15 F CB 1.388 40.388 39.000 -0.000 0.000 1.118 15 F HN 0.632 nan 8.300 nan 0.000 0.510 16 S N 3.527 119.333 115.700 0.176 0.000 2.624 16 S HA 0.312 4.782 4.470 0.000 0.000 0.263 16 S C -2.044 172.398 174.600 -0.264 0.000 1.287 16 S CA -1.182 56.943 58.200 -0.124 0.000 0.990 16 S CB 0.876 64.198 63.200 0.203 0.000 0.950 16 S HN 0.394 nan 8.310 nan 0.000 0.561 17 P HA 0.134 nan 4.420 nan 0.000 0.249 17 P C 0.144 177.365 177.300 -0.132 0.000 1.227 17 P CA 0.839 63.773 63.100 -0.276 0.000 0.753 17 P CB -0.606 30.932 31.700 -0.269 0.000 0.966 18 G N -0.899 107.888 108.800 -0.021 0.000 2.588 18 G HA2 0.433 4.393 3.960 0.000 0.000 0.312 18 G HA3 0.433 4.393 3.960 0.000 0.000 0.312 18 G C 1.057 175.944 174.900 -0.021 0.000 1.257 18 G CA -0.047 45.039 45.100 -0.025 0.000 0.994 18 G HN 0.176 nan 8.290 nan 0.000 0.498 19 G N 2.207 110.976 108.800 -0.051 0.000 2.485 19 G HA2 -0.420 3.540 3.960 0.000 0.000 0.255 19 G HA3 -0.420 3.540 3.960 0.000 0.000 0.255 19 G C 1.170 176.147 174.900 0.128 0.000 0.992 19 G CA 1.776 46.875 45.100 -0.001 0.000 0.643 19 G HN 1.376 nan 8.290 nan 0.000 0.565 20 K N -2.879 117.561 120.400 0.066 0.000 8.078 20 K HA -0.251 4.069 4.320 0.000 0.000 0.206 20 K C 0.830 177.574 176.600 0.240 0.000 1.559 20 K CA 1.012 57.372 56.287 0.121 0.000 0.961 20 K CB -1.648 30.915 32.500 0.105 0.000 0.399 20 K HN 0.808 nan 8.250 nan 0.000 0.476 21 N N 1.069 119.671 118.700 -0.164 0.000 2.244 21 N HA -0.251 4.489 4.740 0.000 0.000 0.237 21 N C 0.633 176.103 175.510 -0.067 0.000 1.246 21 N CA 1.551 54.544 53.050 -0.094 0.000 0.797 21 N CB -0.497 37.952 38.487 -0.064 0.000 1.197 21 N HN 0.364 nan 8.380 nan 0.000 0.608 22 F N -0.185 119.629 119.950 -0.228 0.000 2.147 22 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 22 F C 2.502 177.871 175.800 -0.719 0.000 1.084 22 F CA 1.356 59.073 58.000 -0.471 0.000 1.268 22 F CB -0.307 38.374 39.000 -0.531 0.000 1.009 22 F HN 0.245 nan 8.300 nan 0.000 0.486 23 Q N 0.123 119.741 119.800 -0.302 0.000 2.135 23 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 23 Q C 2.618 178.560 176.000 -0.097 0.000 0.981 23 Q CA 1.385 57.062 55.803 -0.210 0.000 0.856 23 Q CB -0.829 27.855 28.738 -0.089 0.000 0.902 23 Q HN 0.332 nan 8.270 nan 0.000 0.425 24 V N 0.964 120.815 119.914 -0.104 0.000 2.358 24 V HA -0.214 3.906 4.120 0.000 0.000 0.246 24 V C 2.075 178.171 176.094 0.003 0.000 1.047 24 V CA 1.662 63.937 62.300 -0.042 0.000 1.035 24 V CB -0.405 31.378 31.823 -0.068 0.000 0.658 24 V HN 0.380 nan 8.190 nan 0.000 0.452 25 E N -0.744 119.435 120.200 -0.036 0.000 2.110 25 E HA -0.208 4.142 4.350 0.000 0.000 0.193 25 E C 2.181 178.935 176.600 0.257 0.000 0.988 25 E CA 1.340 57.781 56.400 0.069 0.000 0.804 25 E CB -0.147 29.568 29.700 0.025 0.000 0.745 25 E HN 0.622 nan 8.360 nan 0.000 0.458 26 Y N 0.265 120.619 120.300 0.090 0.000 2.352 26 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 26 Y C 2.287 178.221 175.900 0.057 0.000 1.136 26 Y CA 0.454 58.602 58.100 0.081 0.000 1.227 26 Y CB -0.989 37.521 38.460 0.083 0.000 0.991 26 Y HN 0.031 nan 8.280 nan 0.000 0.545 27 A N -0.089 122.855 122.820 0.206 0.000 1.877 27 A HA -0.127 4.193 4.320 0.000 0.000 0.216 27 A C 2.512 180.168 177.584 0.119 0.000 1.186 27 A CA 1.843 53.958 52.037 0.131 0.000 0.620 27 A CB -1.150 17.906 19.000 0.094 0.000 0.822 27 A HN 0.191 nan 8.150 nan 0.000 0.443 28 V N 0.794 120.779 119.914 0.119 0.000 2.370 28 V HA -0.321 3.799 4.120 0.000 0.000 0.252 28 V C 2.528 178.683 176.094 0.101 0.000 1.068 28 V CA 2.305 64.668 62.300 0.105 0.000 1.061 28 V CB -0.709 31.175 31.823 0.101 0.000 0.656 28 V HN 0.446 nan 8.190 nan 0.000 0.455 29 K N 0.401 120.870 120.400 0.115 0.000 2.103 29 K HA -0.132 4.188 4.320 0.000 0.000 0.207 29 K C 2.280 178.920 176.600 0.066 0.000 1.048 29 K CA 1.706 58.043 56.287 0.083 0.000 0.930 29 K CB -0.857 31.684 32.500 0.069 0.000 0.716 29 K HN 0.528 nan 8.250 nan 0.000 0.444 30 A N 0.962 123.826 122.820 0.074 0.000 1.969 30 A HA -0.089 4.231 4.320 0.000 0.000 0.218 30 A C 2.499 180.125 177.584 0.069 0.000 1.169 30 A CA 1.335 53.410 52.037 0.063 0.000 0.635 30 A CB -0.470 18.568 19.000 0.064 0.000 0.810 30 A HN 0.061 nan 8.150 nan 0.000 0.445 31 V N 0.352 120.314 119.914 0.080 0.000 2.270 31 V HA -0.258 3.862 4.120 0.000 0.000 0.245 31 V C 2.302 178.441 176.094 0.075 0.000 1.043 31 V CA 2.157 64.509 62.300 0.086 0.000 1.014 31 V CB -1.008 30.871 31.823 0.093 0.000 0.645 31 V HN 0.649 nan 8.190 nan 0.000 0.447 32 E N 0.510 120.751 120.200 0.067 0.000 2.209 32 E HA -0.243 4.107 4.350 0.000 0.000 0.196 32 E C 1.965 178.591 176.600 0.044 0.000 0.993 32 E CA 1.164 57.597 56.400 0.055 0.000 0.819 32 E CB -0.326 29.406 29.700 0.053 0.000 0.745 32 E HN 0.580 nan 8.360 nan 0.000 0.477 33 N N 1.141 119.868 118.700 0.044 0.000 2.463 33 N HA -0.049 4.691 4.740 0.000 0.000 0.181 33 N C 0.691 176.225 175.510 0.039 0.000 1.078 33 N CA 0.325 53.396 53.050 0.035 0.000 0.902 33 N CB 0.244 38.749 38.487 0.031 0.000 0.970 33 N HN 0.039 nan 8.380 nan 0.000 0.451 34 G N -0.307 108.525 108.800 0.054 0.000 2.621 34 G HA2 0.155 4.115 3.960 0.000 0.000 0.271 34 G HA3 0.155 4.115 3.960 0.000 0.000 0.271 34 G C -0.272 174.660 174.900 0.053 0.000 1.236 34 G CA -0.263 44.875 45.100 0.063 0.000 0.958 34 G HN 0.081 nan 8.290 nan 0.000 0.512 35 T N -0.545 114.044 114.554 0.059 0.000 2.855 35 T HA 0.290 4.640 4.350 0.000 0.000 0.322 35 T C 0.862 175.586 174.700 0.039 0.000 1.088 35 T CA 0.536 62.663 62.100 0.045 0.000 1.104 35 T CB 0.631 69.532 68.868 0.055 0.000 0.996 35 T HN 0.613 nan 8.240 nan 0.000 0.549 36 T N 1.818 116.382 114.554 0.017 0.000 2.856 36 T HA 0.538 4.888 4.350 0.000 0.000 0.292 36 T C -0.409 174.307 174.700 0.026 0.000 0.980 36 T CA -0.663 61.447 62.100 0.016 0.000 1.091 36 T CB 0.106 68.968 68.868 -0.010 0.000 0.936 36 T HN 0.687 nan 8.240 nan 0.000 0.503 37 S N 4.684 120.408 115.700 0.041 0.000 2.564 37 S HA 0.807 5.277 4.470 0.000 0.000 0.274 37 S C -0.667 173.969 174.600 0.061 0.000 1.124 37 S CA -0.971 57.262 58.200 0.054 0.000 0.869 37 S CB 1.193 64.426 63.200 0.055 0.000 1.105 37 S HN 1.014 nan 8.310 nan 0.000 0.472 38 I N -2.037 118.580 120.570 0.078 0.000 3.279 38 I HA 1.010 5.180 4.170 0.000 0.000 0.315 38 I C -0.361 175.811 176.117 0.092 0.000 1.187 38 I CA -1.296 60.043 61.300 0.065 0.000 0.953 38 I CB 1.838 39.862 38.000 0.041 0.000 1.279 38 I HN 0.939 nan 8.210 nan 0.000 0.465 39 G N 2.243 111.057 108.800 0.022 0.000 2.740 39 G HA2 0.711 4.671 3.960 0.000 0.000 0.296 39 G HA3 0.711 4.671 3.960 0.000 0.000 0.296 39 G C -1.510 173.321 174.900 -0.115 0.000 1.439 39 G CA -0.558 44.498 45.100 -0.074 0.000 1.066 39 G HN 0.597 nan 8.290 nan 0.000 0.527 40 I N 1.337 121.795 120.570 -0.187 0.000 2.436 40 I HA 0.386 4.556 4.170 0.000 0.000 0.289 40 I C -0.050 175.974 176.117 -0.155 0.000 1.010 40 I CA -0.872 60.356 61.300 -0.119 0.000 1.098 40 I CB 2.579 40.534 38.000 -0.074 0.000 1.266 40 I HN 0.326 nan 8.210 nan 0.000 0.434 41 K N 6.926 127.263 120.400 -0.105 0.000 2.250 41 K HA 0.379 4.699 4.320 0.000 0.000 0.280 41 K C -0.111 176.444 176.600 -0.075 0.000 1.098 41 K CA -0.528 55.696 56.287 -0.104 0.000 0.916 41 K CB 0.615 33.061 32.500 -0.090 0.000 1.209 41 K HN 0.879 nan 8.250 nan 0.000 0.461 42 C N 1.681 120.939 119.300 -0.068 0.000 2.644 42 C HA 0.261 4.721 4.460 0.000 0.000 0.330 42 C C 1.464 176.422 174.990 -0.052 0.000 1.606 42 C CA -0.561 58.430 59.018 -0.044 0.000 2.115 42 C CB -0.157 27.573 27.740 -0.017 0.000 1.990 42 C HN 0.947 nan 8.230 nan 0.000 0.581 43 N N 0.377 119.051 118.700 -0.043 0.000 2.434 43 N HA 0.012 4.752 4.740 0.000 0.000 0.196 43 N C -0.046 175.432 175.510 -0.053 0.000 1.183 43 N CA 0.790 53.810 53.050 -0.049 0.000 0.849 43 N CB -0.254 38.209 38.487 -0.040 0.000 0.992 43 N HN 0.918 nan 8.380 nan 0.000 0.460 44 D N -1.215 119.152 120.400 -0.056 0.000 2.848 44 D HA 0.186 4.826 4.640 0.000 0.000 0.303 44 D C 0.199 176.459 176.300 -0.067 0.000 1.665 44 D CA -0.315 53.649 54.000 -0.060 0.000 0.807 44 D CB 0.223 40.987 40.800 -0.060 0.000 1.288 44 D HN 0.251 nan 8.370 nan 0.000 0.441 45 G N -0.547 108.217 108.800 -0.061 0.000 2.336 45 G HA2 0.522 4.482 3.960 0.000 0.000 0.286 45 G HA3 0.522 4.482 3.960 0.000 0.000 0.286 45 G C -1.630 173.234 174.900 -0.061 0.000 1.269 45 G CA 0.008 45.077 45.100 -0.052 0.000 0.873 45 G HN 0.842 nan 8.290 nan 0.000 0.494 46 V N -3.058 116.813 119.914 -0.072 0.000 3.087 46 V HA 0.906 5.026 4.120 0.000 0.000 0.306 46 V C -0.817 175.102 176.094 -0.290 0.000 1.187 46 V CA -1.019 61.151 62.300 -0.217 0.000 0.999 46 V CB 1.409 33.053 31.823 -0.300 0.000 1.049 46 V HN 1.151 nan 8.190 nan 0.000 0.431 47 V N 2.766 122.421 119.914 -0.432 0.000 2.604 47 V HA 0.688 4.808 4.120 0.000 0.000 0.305 47 V C -0.959 174.782 176.094 -0.589 0.000 1.043 47 V CA -0.285 61.826 62.300 -0.315 0.000 0.888 47 V CB 1.776 33.541 31.823 -0.097 0.000 0.995 47 V HN 0.804 nan 8.190 nan 0.000 0.429 48 F N 2.388 122.364 119.950 0.042 0.000 2.520 48 F HA 0.870 5.397 4.527 0.000 0.000 0.322 48 F C 0.336 176.143 175.800 0.012 0.000 1.103 48 F CA -0.513 57.503 58.000 0.027 0.000 0.926 48 F CB 2.158 41.180 39.000 0.038 0.000 1.154 48 F HN 0.610 nan 8.300 nan 0.000 0.453 49 A N 2.014 124.943 122.820 0.182 0.000 2.539 49 A HA 0.904 5.224 4.320 0.000 0.000 0.296 49 A C -1.816 175.839 177.584 0.118 0.000 1.073 49 A CA -0.871 51.243 52.037 0.127 0.000 0.700 49 A CB 2.108 21.163 19.000 0.093 0.000 1.296 49 A HN 0.761 nan 8.150 nan 0.000 0.405 50 V N 0.373 120.352 119.914 0.108 0.000 3.120 50 V HA 0.522 4.642 4.120 0.000 0.000 0.303 50 V C -0.966 175.186 176.094 0.098 0.000 1.238 50 V CA -0.535 61.816 62.300 0.084 0.000 1.008 50 V CB 1.984 33.843 31.823 0.060 0.000 1.064 50 V HN 1.074 nan 8.190 nan 0.000 0.434 51 E N 4.013 124.254 120.200 0.069 0.000 2.194 51 E HA 0.374 4.724 4.350 0.000 0.000 0.284 51 E C -0.878 175.792 176.600 0.116 0.000 1.035 51 E CA -0.467 55.981 56.400 0.081 0.000 0.836 51 E CB 0.859 30.531 29.700 -0.048 0.000 1.070 51 E HN 0.550 nan 8.360 nan 0.000 0.401 52 K N 5.464 125.971 120.400 0.179 0.000 2.464 52 K HA 0.299 4.619 4.320 0.000 0.000 0.252 52 K C -0.519 176.165 176.600 0.141 0.000 1.000 52 K CA -0.472 55.887 56.287 0.119 0.000 0.951 52 K CB 1.018 33.564 32.500 0.076 0.000 1.183 52 K HN 0.497 nan 8.250 nan 0.000 0.445 53 L N 4.140 125.439 121.223 0.126 0.000 2.462 53 L HA 0.118 4.458 4.340 0.000 0.000 0.272 53 L C 0.387 177.312 176.870 0.093 0.000 1.166 53 L CA -0.362 54.559 54.840 0.136 0.000 0.880 53 L CB 0.280 42.407 42.059 0.113 0.000 1.142 53 L HN 0.423 nan 8.230 nan 0.000 0.473 54 I N 3.637 124.261 120.570 0.090 0.000 2.278 54 I HA -0.006 4.164 4.170 0.000 0.000 0.300 54 I C 1.514 177.662 176.117 0.052 0.000 1.174 54 I CA 0.315 61.646 61.300 0.051 0.000 1.347 54 I CB -0.059 37.959 38.000 0.030 0.000 1.473 54 I HN 0.660 nan 8.210 nan 0.000 0.595 55 T N 2.428 117.009 114.554 0.046 0.000 2.977 55 T HA -0.076 4.274 4.350 0.000 0.000 0.271 55 T C 0.922 175.641 174.700 0.031 0.000 1.105 55 T CA 1.088 63.212 62.100 0.040 0.000 1.116 55 T CB 0.045 68.934 68.868 0.036 0.000 0.878 55 T HN 0.630 nan 8.240 nan 0.000 0.509 56 S N -1.230 114.486 115.700 0.026 0.000 2.597 56 S HA 0.261 4.731 4.470 0.000 0.000 0.274 56 S C -0.165 174.443 174.600 0.013 0.000 1.132 56 S CA -0.832 57.380 58.200 0.019 0.000 0.835 56 S CB 0.913 64.123 63.200 0.016 0.000 1.092 56 S HN -0.176 nan 8.310 nan 0.000 0.457 57 K N 1.863 122.269 120.400 0.010 0.000 2.362 57 K HA 0.106 4.426 4.320 0.000 0.000 0.200 57 K C 1.622 178.224 176.600 0.003 0.000 1.046 57 K CA 0.804 57.093 56.287 0.004 0.000 0.952 57 K CB -0.501 32.002 32.500 0.004 0.000 0.753 57 K HN 0.631 nan 8.250 nan 0.000 0.466 58 L N 0.559 121.785 121.223 0.006 0.000 2.362 58 L HA -0.101 4.239 4.340 0.000 0.000 0.219 58 L C 0.375 177.247 176.870 0.004 0.000 1.134 58 L CA 0.029 54.871 54.840 0.005 0.000 0.807 58 L CB -0.235 41.828 42.059 0.007 0.000 0.927 58 L HN -0.015 nan 8.230 nan 0.000 0.447 59 L N 0.359 121.585 121.223 0.005 0.000 2.418 59 L HA 0.063 4.403 4.340 0.000 0.000 0.274 59 L C 0.126 176.994 176.870 -0.003 0.000 1.135 59 L CA 0.354 55.196 54.840 0.004 0.000 0.870 59 L CB 0.728 42.792 42.059 0.008 0.000 1.154 59 L HN -0.239 nan 8.230 nan 0.000 0.462 60 V N 6.834 126.746 119.914 -0.004 0.000 2.493 60 V HA 0.065 4.185 4.120 0.000 0.000 0.292 60 V C -1.779 174.306 176.094 -0.015 0.000 1.016 60 V CA -1.160 61.134 62.300 -0.010 0.000 1.097 60 V CB 0.065 31.883 31.823 -0.010 0.000 0.947 60 V HN 0.679 nan 8.190 nan 0.000 0.479 61 P HA 0.111 nan 4.420 nan 0.000 0.269 61 P C 0.426 177.707 177.300 -0.030 0.000 1.209 61 P CA 0.091 63.175 63.100 -0.028 0.000 0.776 61 P CB 0.384 32.065 31.700 -0.032 0.000 0.876 62 Q N 0.377 120.157 119.800 -0.034 0.000 2.217 62 Q HA -0.253 4.087 4.340 0.000 0.000 0.170 62 Q C 0.829 176.801 176.000 -0.047 0.000 0.597 62 Q CA 1.495 57.273 55.803 -0.041 0.000 1.426 62 Q CB -1.598 27.114 28.738 -0.043 0.000 1.504 62 Q HN 0.534 nan 8.270 nan 0.000 0.860 63 K N 0.955 121.334 120.400 -0.035 0.000 2.487 63 K HA 0.112 4.432 4.320 0.000 0.000 0.192 63 K C 0.389 176.973 176.600 -0.026 0.000 1.027 63 K CA 0.175 56.442 56.287 -0.034 0.000 1.054 63 K CB 0.206 32.692 32.500 -0.023 0.000 0.824 63 K HN 0.248 nan 8.250 nan 0.000 0.510 64 N N 1.040 119.729 118.700 -0.019 0.000 2.757 64 N HA 0.070 4.810 4.740 0.000 0.000 0.296 64 N C -0.796 174.714 175.510 -0.000 0.000 1.874 64 N CA -0.152 52.896 53.050 -0.003 0.000 0.885 64 N CB 1.280 39.775 38.487 0.013 0.000 1.242 64 N HN -0.239 nan 8.380 nan 0.000 0.488 65 V N 1.461 121.359 119.914 -0.027 0.000 2.584 65 V HA -0.111 4.009 4.120 0.000 0.000 0.303 65 V C 1.540 177.652 176.094 0.031 0.000 1.035 65 V CA 0.793 63.079 62.300 -0.023 0.000 1.172 65 V CB 0.669 32.416 31.823 -0.127 0.000 0.896 65 V HN 0.349 nan 8.190 nan 0.000 0.486 66 K N 3.747 124.181 120.400 0.056 0.000 2.190 66 K HA 0.311 4.631 4.320 0.000 0.000 0.202 66 K C 0.585 177.166 176.600 -0.031 0.000 1.045 66 K CA 0.219 56.511 56.287 0.008 0.000 0.976 66 K CB 0.225 32.712 32.500 -0.022 0.000 0.849 66 K HN 0.514 nan 8.250 nan 0.000 0.468 67 I N 2.710 123.332 120.570 0.086 0.000 2.710 67 I HA -0.100 4.070 4.170 0.000 0.000 0.286 67 I C 0.119 176.325 176.117 0.148 0.000 1.181 67 I CA 0.625 61.961 61.300 0.060 0.000 1.430 67 I CB 0.364 38.453 38.000 0.149 0.000 1.367 67 I HN 0.207 nan 8.210 nan 0.000 0.577 68 Q N 4.223 123.999 119.800 -0.040 0.000 2.377 68 Q HA 0.566 4.906 4.340 0.000 0.000 0.271 68 Q C -1.143 174.712 176.000 -0.241 0.000 1.077 68 Q CA -0.769 55.024 55.803 -0.017 0.000 0.820 68 Q CB 3.370 32.123 28.738 0.023 0.000 1.347 68 Q HN 0.498 nan 8.270 nan 0.000 0.444 69 V N 2.127 121.908 119.914 -0.221 0.000 2.612 69 V HA 0.534 4.654 4.120 0.000 0.000 0.301 69 V C -1.021 174.918 176.094 -0.259 0.000 1.046 69 V CA -0.420 61.627 62.300 -0.422 0.000 0.946 69 V CB 1.764 33.417 31.823 -0.283 0.000 1.003 69 V HN 0.544 nan 8.190 nan 0.000 0.459 70 V N 6.444 126.151 119.914 -0.345 0.000 2.487 70 V HA 0.472 4.592 4.120 0.000 0.000 0.298 70 V C 0.181 176.099 176.094 -0.292 0.000 1.028 70 V CA 0.435 62.549 62.300 -0.311 0.000 0.860 70 V CB 0.946 32.474 31.823 -0.492 0.000 0.991 70 V HN 1.234 nan 8.190 nan 0.000 0.427 71 D N 3.456 123.771 120.400 -0.142 0.000 3.639 71 D HA -0.258 4.382 4.640 0.000 0.000 0.162 71 D C 1.093 177.400 176.300 0.012 0.000 1.054 71 D CA 1.914 55.895 54.000 -0.032 0.000 1.085 71 D CB -0.195 40.629 40.800 0.040 0.000 0.547 71 D HN 0.594 nan 8.370 nan 0.000 0.595 72 R N -1.544 119.031 120.500 0.125 0.000 2.487 72 R HA 0.217 4.557 4.340 0.000 0.000 0.272 72 R C 0.537 176.945 176.300 0.180 0.000 0.928 72 R CA 0.629 56.801 56.100 0.120 0.000 1.077 72 R CB 0.423 30.778 30.300 0.091 0.000 1.265 72 R HN 0.522 nan 8.270 nan 0.000 0.537 73 H N -1.641 117.401 119.070 -0.047 0.000 3.058 73 H HA 0.345 4.901 4.556 0.000 0.000 0.266 73 H C 0.030 175.340 175.328 -0.030 0.000 1.135 73 H CA -0.293 55.747 56.048 -0.012 0.000 1.174 73 H CB 0.360 30.111 29.762 -0.019 0.000 1.581 73 H HN -0.021 nan 8.280 nan 0.000 0.553 74 I N 1.198 121.477 120.570 -0.486 0.000 2.530 74 I HA 0.551 4.721 4.170 0.000 0.000 0.297 74 I C 0.174 175.991 176.117 -0.500 0.000 1.011 74 I CA -1.105 59.887 61.300 -0.514 0.000 1.107 74 I CB 2.404 39.881 38.000 -0.872 0.000 1.285 74 I HN 0.212 nan 8.210 nan 0.000 0.436 75 G N 3.913 112.465 108.800 -0.413 0.000 2.452 75 G HA2 0.634 4.594 3.960 0.000 0.000 0.324 75 G HA3 0.634 4.594 3.960 0.000 0.000 0.324 75 G C -1.466 172.971 174.900 -0.771 0.000 1.214 75 G CA -0.293 44.345 45.100 -0.769 0.000 0.947 75 G HN 0.654 nan 8.290 nan 0.000 0.478 76 C N 0.825 119.767 119.300 -0.596 0.000 2.535 76 C HA 0.774 5.234 4.460 0.000 0.000 0.319 76 C C -0.279 174.529 174.990 -0.303 0.000 1.171 76 C CA -0.698 58.139 59.018 -0.302 0.000 1.394 76 C CB 0.845 28.545 27.740 -0.067 0.000 1.990 76 C HN 0.649 nan 8.230 nan 0.000 0.466 77 V N 4.446 124.231 119.914 -0.215 0.000 2.888 77 V HA 0.875 4.995 4.120 0.000 0.000 0.309 77 V C -1.734 174.278 176.094 -0.136 0.000 1.114 77 V CA -0.322 61.803 62.300 -0.292 0.000 0.940 77 V CB 2.139 33.900 31.823 -0.104 0.000 1.021 77 V HN 0.915 nan 8.190 nan 0.000 0.426 78 Y N 1.895 122.231 120.300 0.060 0.000 2.615 78 Y HA 0.872 5.422 4.550 -0.000 0.000 0.341 78 Y C -0.471 175.470 175.900 0.067 0.000 1.089 78 Y CA -1.332 56.807 58.100 0.065 0.000 1.049 78 Y CB 1.569 40.060 38.460 0.052 0.000 1.296 78 Y HN 0.395 nan 8.280 nan 0.000 0.470 79 S N 0.447 116.314 115.700 0.277 0.000 2.513 79 S HA 0.881 5.351 4.470 0.000 0.000 0.299 79 S C 0.161 174.874 174.600 0.189 0.000 1.087 79 S CA -0.087 58.228 58.200 0.192 0.000 1.012 79 S CB 1.344 64.617 63.200 0.122 0.000 1.044 79 S HN 1.602 nan 8.310 nan 0.000 0.485 80 G N 1.417 110.313 108.800 0.160 0.000 2.301 80 G HA2 -0.066 3.894 3.960 0.000 0.000 0.194 80 G HA3 -0.066 3.894 3.960 0.000 0.000 0.194 80 G C -1.464 173.509 174.900 0.122 0.000 1.266 80 G CA -1.094 44.081 45.100 0.125 0.000 1.210 80 G HN 0.666 nan 8.290 nan 0.000 0.524 81 L N 2.402 123.681 121.223 0.093 0.000 2.433 81 L HA 0.180 4.520 4.340 0.000 0.000 0.284 81 L C 1.969 178.885 176.870 0.077 0.000 1.120 81 L CA -0.888 53.995 54.840 0.073 0.000 0.879 81 L CB 0.267 42.353 42.059 0.044 0.000 1.232 81 L HN 0.432 nan 8.230 nan 0.000 0.454 82 I N 4.573 125.220 120.570 0.128 0.000 2.113 82 I HA -0.191 3.979 4.170 0.000 0.000 0.242 82 I C 0.000 176.170 176.117 0.087 0.000 1.064 82 I CA 1.413 62.829 61.300 0.193 0.000 1.320 82 I CB -2.094 36.029 38.000 0.205 0.000 1.028 82 I HN 0.450 nan 8.210 nan 0.000 0.406 83 P HA -0.143 nan 4.420 nan 0.000 0.216 83 P C 1.176 178.499 177.300 0.039 0.000 1.150 83 P CA 1.564 64.693 63.100 0.049 0.000 0.843 83 P CB 0.003 31.721 31.700 0.031 0.000 0.787 84 D N -1.173 119.240 120.400 0.022 0.000 2.144 84 D HA -0.094 4.546 4.640 0.000 0.000 0.199 84 D C 2.247 178.570 176.300 0.039 0.000 0.984 84 D CA 1.603 55.663 54.000 0.100 0.000 0.834 84 D CB -1.146 39.719 40.800 0.108 0.000 0.955 84 D HN 0.117 nan 8.370 nan 0.000 0.465 85 G N 0.494 109.085 108.800 -0.348 0.000 2.421 85 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 85 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 85 G C 1.704 176.209 174.900 -0.659 0.000 1.171 85 G CA 0.475 44.866 45.100 -1.180 0.000 0.775 85 G HN 0.211 nan 8.290 nan 0.000 0.543 86 R N -0.738 119.650 120.500 -0.187 0.000 2.073 86 R HA -0.099 4.241 4.340 0.000 0.000 0.234 86 R C 2.351 178.689 176.300 0.064 0.000 1.134 86 R CA 1.439 57.570 56.100 0.052 0.000 0.952 86 R CB -0.596 29.775 30.300 0.118 0.000 0.850 86 R HN 0.533 nan 8.270 nan 0.000 0.433 87 H N 1.036 120.120 119.070 0.023 0.000 2.319 87 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 87 H C 1.843 177.236 175.328 0.108 0.000 1.097 87 H CA 1.886 57.998 56.048 0.106 0.000 1.285 87 H CB -0.290 29.583 29.762 0.186 0.000 1.368 87 H HN 0.091 nan 8.280 nan 0.000 0.495 88 L N -0.153 121.025 121.223 -0.074 0.000 2.083 88 L HA -0.095 4.245 4.340 0.000 0.000 0.209 88 L C 2.323 179.024 176.870 -0.281 0.000 1.083 88 L CA 1.294 55.944 54.840 -0.316 0.000 0.752 88 L CB -0.674 41.061 42.059 -0.541 0.000 0.899 88 L HN 0.258 nan 8.230 nan 0.000 0.433 89 V N -0.058 119.761 119.914 -0.157 0.000 2.427 89 V HA -0.272 3.848 4.120 0.000 0.000 0.248 89 V C 2.199 178.241 176.094 -0.088 0.000 1.051 89 V CA 2.051 64.304 62.300 -0.078 0.000 1.048 89 V CB -0.902 30.943 31.823 0.037 0.000 0.666 89 V HN 0.559 nan 8.190 nan 0.000 0.456 90 N N 0.050 118.700 118.700 -0.085 0.000 2.149 90 N HA -0.249 4.491 4.740 0.000 0.000 0.188 90 N C 2.019 177.439 175.510 -0.150 0.000 1.019 90 N CA 1.285 54.291 53.050 -0.074 0.000 0.857 90 N CB -0.162 38.311 38.487 -0.022 0.000 0.997 90 N HN 0.282 nan 8.380 nan 0.000 0.426 91 R N 1.034 121.364 120.500 -0.283 0.000 2.075 91 R HA -0.017 4.323 4.340 0.000 0.000 0.232 91 R C 2.142 178.237 176.300 -0.341 0.000 1.126 91 R CA 1.581 57.418 56.100 -0.438 0.000 0.963 91 R CB -0.928 28.854 30.300 -0.863 0.000 0.858 91 R HN 0.203 nan 8.270 nan 0.000 0.435 92 G N 0.137 108.777 108.800 -0.267 0.000 2.418 92 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 92 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 92 G C 1.416 176.364 174.900 0.080 0.000 1.158 92 G CA 0.805 45.861 45.100 -0.074 0.000 0.771 92 G HN 0.345 nan 8.290 nan 0.000 0.545 93 R N 0.340 120.835 120.500 -0.008 0.000 2.081 93 R HA -0.020 4.320 4.340 0.000 0.000 0.235 93 R C 2.562 178.854 176.300 -0.014 0.000 1.131 93 R CA 1.456 57.546 56.100 -0.017 0.000 0.960 93 R CB -0.262 30.020 30.300 -0.031 0.000 0.856 93 R HN 0.468 nan 8.270 nan 0.000 0.436 94 E N 0.337 120.508 120.200 -0.048 0.000 2.051 94 E HA -0.224 4.126 4.350 0.000 0.000 0.192 94 E C 1.934 178.519 176.600 -0.025 0.000 0.991 94 E CA 1.182 57.554 56.400 -0.046 0.000 0.799 94 E CB 0.017 29.666 29.700 -0.086 0.000 0.748 94 E HN 0.239 nan 8.360 nan 0.000 0.449 95 E N 0.509 120.679 120.200 -0.050 0.000 2.085 95 E HA -0.188 4.162 4.350 0.000 0.000 0.194 95 E C 1.849 178.509 176.600 0.100 0.000 0.994 95 E CA 1.295 57.689 56.400 -0.010 0.000 0.801 95 E CB -0.109 29.530 29.700 -0.102 0.000 0.743 95 E HN 0.277 nan 8.360 nan 0.000 0.453 96 A N 0.527 123.416 122.820 0.115 0.000 1.898 96 A HA -0.056 4.264 4.320 0.000 0.000 0.216 96 A C 2.376 180.046 177.584 0.143 0.000 1.181 96 A CA 1.798 53.910 52.037 0.126 0.000 0.620 96 A CB -0.891 18.127 19.000 0.030 0.000 0.819 96 A HN 0.356 nan 8.150 nan 0.000 0.442 97 A N -0.103 122.766 122.820 0.082 0.000 1.877 97 A HA -0.131 4.189 4.320 0.000 0.000 0.216 97 A C 2.550 180.174 177.584 0.067 0.000 1.186 97 A CA 2.429 54.504 52.037 0.063 0.000 0.620 97 A CB -1.074 17.941 19.000 0.026 0.000 0.822 97 A HN 0.876 nan 8.150 nan 0.000 0.443 98 S N -1.225 114.512 115.700 0.061 0.000 2.359 98 S HA -0.217 4.253 4.470 0.000 0.000 0.224 98 S C 1.876 176.495 174.600 0.031 0.000 1.035 98 S CA 1.770 59.986 58.200 0.025 0.000 1.018 98 S CB -0.645 62.568 63.200 0.021 0.000 0.876 98 S HN 0.580 nan 8.310 nan 0.000 0.448 99 F N 2.463 122.411 119.950 -0.003 0.000 2.069 99 F HA -0.021 4.506 4.527 0.000 0.000 0.298 99 F C 2.456 178.285 175.800 0.049 0.000 1.113 99 F CA 2.236 60.275 58.000 0.064 0.000 1.214 99 F CB -0.579 38.519 39.000 0.164 0.000 0.978 99 F HN 0.237 nan 8.300 nan 0.000 0.474 100 K N 0.693 121.304 120.400 0.352 0.000 2.032 100 K HA -0.282 4.038 4.320 0.000 0.000 0.209 100 K C 2.364 178.972 176.600 0.014 0.000 1.048 100 K CA 1.860 58.276 56.287 0.214 0.000 0.927 100 K CB -0.400 32.205 32.500 0.175 0.000 0.712 100 K HN 0.274 nan 8.250 nan 0.000 0.441 101 K N 0.423 120.807 120.400 -0.027 0.000 2.160 101 K HA -0.193 4.127 4.320 0.000 0.000 0.206 101 K C 2.042 178.542 176.600 -0.167 0.000 1.047 101 K CA 1.507 57.747 56.287 -0.078 0.000 0.930 101 K CB -0.050 32.408 32.500 -0.070 0.000 0.720 101 K HN 0.189 nan 8.250 nan 0.000 0.450 102 L N -0.618 120.405 121.223 -0.334 0.000 2.316 102 L HA 0.061 4.401 4.340 0.000 0.000 0.207 102 L C 1.067 177.638 176.870 -0.498 0.000 1.070 102 L CA 1.077 55.612 54.840 -0.509 0.000 0.820 102 L CB 0.084 41.648 42.059 -0.825 0.000 0.992 102 L HN 0.105 nan 8.230 nan 0.000 0.466 103 Y N -0.892 119.244 120.300 -0.274 0.000 2.458 103 Y HA 0.240 4.790 4.550 0.000 0.000 0.256 103 Y C 1.766 177.594 175.900 -0.120 0.000 1.159 103 Y CA -0.020 57.921 58.100 -0.264 0.000 1.261 103 Y CB 0.070 38.206 38.460 -0.539 0.000 1.119 103 Y HN 0.146 nan 8.280 nan 0.000 0.524 104 K N -0.011 120.410 120.400 0.035 0.000 5.503 104 K HA -0.261 4.059 4.320 0.000 0.000 0.447 104 K C 0.531 177.188 176.600 0.094 0.000 0.396 104 K CA 2.025 58.342 56.287 0.049 0.000 1.904 104 K CB -1.847 30.675 32.500 0.036 0.000 0.786 104 K HN 0.335 nan 8.250 nan 0.000 0.639 105 T N 3.186 117.826 114.554 0.143 0.000 2.901 105 T HA 0.376 4.726 4.350 0.000 0.000 0.301 105 T C -2.493 172.351 174.700 0.239 0.000 1.012 105 T CA -1.337 60.858 62.100 0.157 0.000 1.135 105 T CB 0.732 69.700 68.868 0.167 0.000 0.936 105 T HN 0.242 nan 8.240 nan 0.000 0.539 106 P HA 0.132 nan 4.420 nan 0.000 0.268 106 P C 0.337 177.669 177.300 0.052 0.000 1.205 106 P CA -0.368 62.745 63.100 0.021 0.000 0.771 106 P CB 0.318 31.839 31.700 -0.299 0.000 0.858 107 I N 4.575 125.155 120.570 0.016 0.000 2.828 107 I HA -0.020 4.150 4.170 0.000 0.000 0.292 107 I C -2.010 174.011 176.117 -0.161 0.000 1.206 107 I CA -1.579 59.454 61.300 -0.446 0.000 1.420 107 I CB 0.176 37.856 38.000 -0.534 0.000 1.368 107 I HN 0.223 nan 8.210 nan 0.000 0.556 108 P HA 0.032 nan 4.420 nan 0.000 0.268 108 P C 0.513 177.760 177.300 -0.088 0.000 1.205 108 P CA -0.169 62.880 63.100 -0.086 0.000 0.771 108 P CB 0.629 32.275 31.700 -0.089 0.000 0.858 109 I N 5.453 125.992 120.570 -0.053 0.000 2.208 109 I HA -0.177 3.993 4.170 0.000 0.000 0.245 109 I C -0.793 175.313 176.117 -0.018 0.000 1.097 109 I CA 2.072 63.387 61.300 0.025 0.000 1.363 109 I CB -2.206 35.875 38.000 0.136 0.000 1.051 109 I HN 0.498 nan 8.210 nan 0.000 0.413 110 P HA -0.135 nan 4.420 nan 0.000 0.217 110 P C 1.578 178.798 177.300 -0.134 0.000 1.150 110 P CA 1.890 64.939 63.100 -0.085 0.000 0.832 110 P CB -0.045 31.654 31.700 -0.002 0.000 0.787 111 A N -1.268 121.481 122.820 -0.119 0.000 1.930 111 A HA -0.175 4.145 4.320 0.000 0.000 0.217 111 A C 2.071 179.556 177.584 -0.166 0.000 1.175 111 A CA 1.161 53.118 52.037 -0.133 0.000 0.627 111 A CB -1.785 17.083 19.000 -0.220 0.000 0.815 111 A HN 0.147 nan 8.150 nan 0.000 0.443 112 F N 1.085 120.845 119.950 -0.317 0.000 2.186 112 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 112 F C 2.445 178.005 175.800 -0.401 0.000 1.090 112 F CA 0.931 58.731 58.000 -0.334 0.000 1.307 112 F CB -0.414 38.409 39.000 -0.295 0.000 1.019 112 F HN 0.242 nan 8.300 nan 0.000 0.489 113 A N -0.239 122.330 122.820 -0.417 0.000 1.908 113 A HA -0.264 4.056 4.320 0.000 0.000 0.218 113 A C 1.913 178.956 177.584 -0.902 0.000 1.181 113 A CA 2.144 53.745 52.037 -0.727 0.000 0.627 113 A CB -1.247 17.032 19.000 -1.201 0.000 0.818 113 A HN 0.486 nan 8.150 nan 0.000 0.445 114 D N -1.402 118.685 120.400 -0.521 0.000 2.224 114 D HA -0.094 4.546 4.640 0.000 0.000 0.205 114 D C 2.181 178.341 176.300 -0.234 0.000 0.965 114 D CA 0.656 54.527 54.000 -0.215 0.000 0.852 114 D CB 0.044 40.843 40.800 -0.001 0.000 0.947 114 D HN 0.138 nan 8.370 nan 0.000 0.494 115 R N 0.034 120.329 120.500 -0.342 0.000 2.073 115 R HA -0.059 4.281 4.340 0.000 0.000 0.234 115 R C 2.390 178.451 176.300 -0.399 0.000 1.134 115 R CA 0.664 56.574 56.100 -0.317 0.000 0.952 115 R CB -0.919 29.168 30.300 -0.356 0.000 0.850 115 R HN 0.360 nan 8.270 nan 0.000 0.433 116 L N -0.679 120.139 121.223 -0.676 0.000 2.056 116 L HA -0.070 4.270 4.340 0.000 0.000 0.207 116 L C 2.505 179.175 176.870 -0.333 0.000 1.078 116 L CA 1.493 55.958 54.840 -0.625 0.000 0.749 116 L CB -1.030 40.443 42.059 -0.978 0.000 0.901 116 L HN 0.305 nan 8.230 nan 0.000 0.433 117 G N -0.701 107.925 108.800 -0.289 0.000 2.459 117 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 117 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 117 G C 1.492 176.410 174.900 0.029 0.000 1.183 117 G CA 0.265 45.367 45.100 0.003 0.000 0.776 117 G HN 0.287 nan 8.290 nan 0.000 0.552 118 Q N -0.557 119.258 119.800 0.025 0.000 2.096 118 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 118 Q C 2.236 178.297 176.000 0.102 0.000 0.982 118 Q CA 1.272 57.106 55.803 0.053 0.000 0.850 118 Q CB -0.538 28.229 28.738 0.048 0.000 0.901 118 Q HN 0.642 nan 8.270 nan 0.000 0.422 119 Y N 1.282 121.544 120.300 -0.064 0.000 2.145 119 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 119 Y C 2.267 178.205 175.900 0.065 0.000 1.145 119 Y CA 1.103 59.197 58.100 -0.010 0.000 1.148 119 Y CB -0.319 38.056 38.460 -0.141 0.000 0.981 119 Y HN -0.159 nan 8.280 nan 0.000 0.507 120 V N 0.812 120.668 119.914 -0.097 0.000 2.358 120 V HA -0.274 3.846 4.120 0.000 0.000 0.246 120 V C 2.464 178.571 176.094 0.021 0.000 1.047 120 V CA 2.141 64.350 62.300 -0.153 0.000 1.035 120 V CB -0.744 30.948 31.823 -0.219 0.000 0.658 120 V HN 0.430 nan 8.190 nan 0.000 0.452 121 Q N 0.404 120.211 119.800 0.013 0.000 2.226 121 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 121 Q C 2.210 178.209 176.000 -0.001 0.000 0.975 121 Q CA 1.949 57.754 55.803 0.002 0.000 0.866 121 Q CB -0.243 28.489 28.738 -0.010 0.000 0.915 121 Q HN 0.622 nan 8.270 nan 0.000 0.440 122 A N -0.036 122.815 122.820 0.052 0.000 1.972 122 A HA -0.170 4.150 4.320 0.000 0.000 0.219 122 A C 1.154 178.738 177.584 0.001 0.000 1.169 122 A CA 1.430 53.489 52.037 0.037 0.000 0.635 122 A CB -0.731 18.348 19.000 0.132 0.000 0.810 122 A HN 0.459 nan 8.150 nan 0.000 0.446 123 H N -0.205 118.822 119.070 -0.073 0.000 2.566 123 H HA 0.149 4.705 4.556 -0.000 0.000 0.280 123 H C 1.270 176.543 175.328 -0.091 0.000 1.042 123 H CA 1.184 57.196 56.048 -0.061 0.000 1.168 123 H CB -0.134 29.595 29.762 -0.055 0.000 1.340 123 H HN 0.587 nan 8.280 nan 0.000 0.597 124 T N -3.494 111.023 114.554 -0.063 0.000 3.170 124 T HA 0.199 4.549 4.350 0.000 0.000 0.288 124 T C 1.074 175.615 174.700 -0.265 0.000 0.992 124 T CA -0.184 61.837 62.100 -0.132 0.000 0.909 124 T CB -0.222 68.580 68.868 -0.110 0.000 1.133 124 T HN 0.227 nan 8.240 nan 0.000 0.530 125 L N -0.263 120.703 121.223 -0.429 0.000 2.590 125 L HA 0.477 4.817 4.340 0.000 0.000 0.227 125 L C -0.531 175.834 176.870 -0.842 0.000 1.099 125 L CA -0.126 54.282 54.840 -0.720 0.000 0.872 125 L CB 0.261 41.692 42.059 -1.047 0.000 1.088 125 L HN 0.273 nan 8.230 nan 0.000 0.479 126 Y N -1.445 118.798 120.300 -0.095 0.000 2.553 126 Y HA 0.181 4.731 4.550 0.000 0.000 0.347 126 Y C 0.805 176.653 175.900 -0.086 0.000 1.019 126 Y CA -1.633 56.415 58.100 -0.087 0.000 1.032 126 Y CB 0.723 39.124 38.460 -0.099 0.000 1.284 126 Y HN -0.039 nan 8.280 nan 0.000 0.466 127 N N -1.164 117.593 118.700 0.095 0.000 2.412 127 N HA -0.061 4.679 4.740 0.000 0.000 0.184 127 N C 0.576 176.097 175.510 0.019 0.000 1.101 127 N CA 0.673 53.740 53.050 0.029 0.000 0.881 127 N CB 0.131 38.627 38.487 0.015 0.000 0.969 127 N HN 0.479 nan 8.380 nan 0.000 0.459 128 S N -0.080 115.640 115.700 0.032 0.000 2.593 128 S HA 0.115 4.585 4.470 0.000 0.000 0.217 128 S C 0.655 175.232 174.600 -0.040 0.000 0.966 128 S CA -0.176 58.011 58.200 -0.020 0.000 0.914 128 S CB -0.408 62.756 63.200 -0.060 0.000 0.776 128 S HN 0.304 nan 8.310 nan 0.000 0.523 129 V N -1.507 118.394 119.914 -0.022 0.000 3.102 129 V HA 0.707 4.827 4.120 0.000 0.000 0.312 129 V C -0.643 175.424 176.094 -0.045 0.000 1.135 129 V CA -1.548 60.715 62.300 -0.062 0.000 1.022 129 V CB 1.871 33.613 31.823 -0.135 0.000 1.056 129 V HN 0.293 nan 8.190 nan 0.000 0.436 130 R N 2.004 122.468 120.500 -0.059 0.000 2.532 130 R HA 0.706 5.046 4.340 0.000 0.000 0.295 130 R C -2.763 173.495 176.300 -0.071 0.000 0.968 130 R CA -1.786 54.279 56.100 -0.059 0.000 0.916 130 R CB 2.077 32.330 30.300 -0.078 0.000 1.124 130 R HN 0.638 nan 8.270 nan 0.000 0.463 131 P HA 0.090 nan 4.420 nan 0.000 0.274 131 P C -0.965 176.282 177.300 -0.089 0.000 1.246 131 P CA -0.166 62.928 63.100 -0.010 0.000 0.795 131 P CB 0.362 32.076 31.700 0.024 0.000 1.006 132 F N 0.052 119.963 119.950 -0.064 0.000 2.495 132 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 132 F C 1.780 177.560 175.800 -0.035 0.000 1.090 132 F CA 0.607 58.558 58.000 -0.081 0.000 1.235 132 F CB 0.118 39.032 39.000 -0.143 0.000 1.119 132 F HN 0.289 nan 8.300 nan 0.000 0.562 133 G N 3.176 112.048 108.800 0.121 0.000 3.639 133 G HA2 0.440 4.400 3.960 0.000 0.000 0.279 133 G HA3 0.440 4.400 3.960 0.000 0.000 0.279 133 G C -0.852 174.111 174.900 0.107 0.000 1.312 133 G CA -0.016 45.141 45.100 0.094 0.000 1.355 133 G HN 0.572 nan 8.290 nan 0.000 0.595 134 V N -4.060 115.929 119.914 0.125 0.000 3.120 134 V HA 0.810 4.930 4.120 0.000 0.000 0.303 134 V C -0.611 175.543 176.094 0.101 0.000 1.238 134 V CA -1.067 61.295 62.300 0.104 0.000 1.008 134 V CB 1.713 33.555 31.823 0.032 0.000 1.064 134 V HN -0.020 nan 8.190 nan 0.000 0.434 135 S N 1.154 116.930 115.700 0.128 0.000 2.472 135 S HA 0.839 5.309 4.470 0.000 0.000 0.303 135 S C -0.263 174.441 174.600 0.173 0.000 1.099 135 S CA -0.401 57.873 58.200 0.124 0.000 1.077 135 S CB 1.757 65.023 63.200 0.111 0.000 1.031 135 S HN 1.012 nan 8.310 nan 0.000 0.487 136 T N 3.849 118.514 114.554 0.185 0.000 2.824 136 T HA 0.500 4.850 4.350 0.000 0.000 0.282 136 T C -0.596 174.290 174.700 0.310 0.000 0.993 136 T CA -0.561 61.704 62.100 0.274 0.000 0.967 136 T CB 0.693 69.717 68.868 0.260 0.000 0.960 136 T HN 0.352 nan 8.240 nan 0.000 0.441 137 I N 4.895 125.619 120.570 0.256 0.000 2.336 137 I HA 0.613 4.783 4.170 0.000 0.000 0.292 137 I C -0.437 175.861 176.117 0.303 0.000 0.991 137 I CA -0.869 60.550 61.300 0.198 0.000 1.227 137 I CB 0.500 38.615 38.000 0.192 0.000 1.366 137 I HN 0.729 nan 8.210 nan 0.000 0.466 138 F N 2.995 123.090 119.950 0.242 0.000 2.713 138 F HA 0.919 5.446 4.527 0.000 0.000 0.311 138 F C -0.300 175.748 175.800 0.415 0.000 1.141 138 F CA -0.690 57.398 58.000 0.146 0.000 0.939 138 F CB 1.733 40.779 39.000 0.077 0.000 1.325 138 F HN 0.685 nan 8.300 nan 0.000 0.453 139 G N -0.571 108.542 108.800 0.521 0.000 2.320 139 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 139 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 139 G C -1.124 174.015 174.900 0.399 0.000 1.306 139 G CA -0.013 45.378 45.100 0.485 0.000 0.836 139 G HN 2.046 nan 8.290 nan 0.000 0.517 140 G N -2.310 106.674 108.800 0.307 0.000 2.340 140 G HA2 0.619 4.579 3.960 0.000 0.000 0.299 140 G HA3 0.619 4.579 3.960 0.000 0.000 0.299 140 G C -1.860 173.183 174.900 0.239 0.000 1.291 140 G CA 0.262 45.495 45.100 0.221 0.000 0.841 140 G HN 1.441 nan 8.290 nan 0.000 0.500 141 V N 1.819 121.861 119.914 0.214 0.000 2.435 141 V HA 0.653 4.773 4.120 0.000 0.000 0.290 141 V C -0.321 175.915 176.094 0.237 0.000 1.030 141 V CA -0.071 62.348 62.300 0.198 0.000 0.881 141 V CB 1.286 33.168 31.823 0.098 0.000 0.983 141 V HN 1.079 nan 8.190 nan 0.000 0.445 142 D N 2.970 123.510 120.400 0.233 0.000 2.898 142 D HA 0.228 4.868 4.640 0.000 0.000 0.266 142 D C 0.933 177.306 176.300 0.122 0.000 1.173 142 D CA -0.731 53.369 54.000 0.166 0.000 1.078 142 D CB 0.560 41.453 40.800 0.154 0.000 1.326 142 D HN 0.175 nan 8.370 nan 0.000 0.622 143 K N -0.790 119.666 120.400 0.093 0.000 2.281 143 K HA -0.083 4.237 4.320 0.000 0.000 0.203 143 K C -0.171 176.486 176.600 0.096 0.000 1.046 143 K CA 1.004 57.335 56.287 0.073 0.000 0.938 143 K CB -0.435 32.100 32.500 0.059 0.000 0.737 143 K HN 0.390 nan 8.250 nan 0.000 0.458 144 N N -0.137 118.662 118.700 0.164 0.000 2.401 144 N HA 0.185 4.925 4.740 0.000 0.000 0.264 144 N C -0.230 175.359 175.510 0.131 0.000 1.238 144 N CA 0.279 53.427 53.050 0.164 0.000 0.889 144 N CB 1.549 40.162 38.487 0.211 0.000 1.196 144 N HN 0.334 nan 8.380 nan 0.000 0.511 145 G N 0.394 109.252 108.800 0.096 0.000 2.508 145 G HA2 0.051 4.011 3.960 0.000 0.000 0.220 145 G HA3 0.051 4.011 3.960 0.000 0.000 0.220 145 G C -0.757 174.124 174.900 -0.032 0.000 1.287 145 G CA -0.513 44.581 45.100 -0.010 0.000 0.916 145 G HN 0.443 nan 8.290 nan 0.000 0.574 146 A N -0.340 122.372 122.820 -0.179 0.000 2.295 146 A HA 0.859 5.179 4.320 0.000 0.000 0.318 146 A C -0.348 176.984 177.584 -0.420 0.000 1.134 146 A CA 0.178 52.136 52.037 -0.132 0.000 0.827 146 A CB 0.920 19.866 19.000 -0.090 0.000 1.136 146 A HN 1.459 nan 8.150 nan 0.000 0.493 147 H N -0.338 118.752 119.070 0.033 0.000 2.966 147 H HA 0.547 5.103 4.556 0.000 0.000 0.347 147 H C -1.275 174.015 175.328 -0.063 0.000 1.048 147 H CA -0.394 55.641 56.048 -0.023 0.000 1.295 147 H CB 1.497 31.345 29.762 0.143 0.000 1.744 147 H HN 0.586 nan 8.280 nan 0.000 0.513 148 L N 3.367 124.497 121.223 -0.155 0.000 2.346 148 L HA 0.590 4.930 4.340 0.000 0.000 0.276 148 L C -1.706 174.931 176.870 -0.388 0.000 1.006 148 L CA -0.427 54.328 54.840 -0.141 0.000 0.817 148 L CB 0.669 42.673 42.059 -0.092 0.000 1.272 148 L HN 0.610 nan 8.230 nan 0.000 0.421 149 Y N 4.272 124.410 120.300 -0.270 0.000 2.581 149 Y HA 0.694 5.244 4.550 0.000 0.000 0.345 149 Y C -0.439 175.159 175.900 -0.504 0.000 1.036 149 Y CA -0.693 57.159 58.100 -0.413 0.000 1.042 149 Y CB 2.290 40.152 38.460 -0.997 0.000 1.289 149 Y HN 0.577 nan 8.280 nan 0.000 0.471 150 M N 3.455 123.038 119.600 -0.028 0.000 2.267 150 M HA 0.579 5.059 4.480 0.000 0.000 0.289 150 M C -2.402 174.039 176.300 0.235 0.000 1.043 150 M CA -0.935 54.341 55.300 -0.040 0.000 0.928 150 M CB 1.531 33.879 32.600 -0.420 0.000 1.613 150 M HN 0.638 nan 8.290 nan 0.000 0.450 151 L N 4.683 126.073 121.223 0.277 0.000 2.322 151 L HA 0.622 4.962 4.340 0.000 0.000 0.281 151 L C -0.864 176.096 176.870 0.150 0.000 1.014 151 L CA 0.076 55.071 54.840 0.259 0.000 0.815 151 L CB 1.499 43.695 42.059 0.229 0.000 1.247 151 L HN 0.634 nan 8.230 nan 0.000 0.421 152 E N 5.077 125.352 120.200 0.124 0.000 2.250 152 E HA 0.377 4.727 4.350 0.000 0.000 0.269 152 E C -2.081 174.557 176.600 0.063 0.000 1.018 152 E CA -2.179 54.277 56.400 0.093 0.000 0.873 152 E CB 0.815 30.572 29.700 0.096 0.000 1.134 152 E HN 0.404 nan 8.360 nan 0.000 0.403 153 P HA -0.155 nan 4.420 nan 0.000 0.222 153 P C 1.186 178.518 177.300 0.054 0.000 1.142 153 P CA 1.428 64.577 63.100 0.082 0.000 0.788 153 P CB 0.222 31.977 31.700 0.092 0.000 0.767 154 S N -2.076 113.643 115.700 0.032 0.000 2.522 154 S HA 0.149 4.619 4.470 0.000 0.000 0.227 154 S C 1.739 176.332 174.600 -0.010 0.000 0.986 154 S CA 0.813 59.013 58.200 0.001 0.000 0.929 154 S CB -1.081 62.116 63.200 -0.005 0.000 0.769 154 S HN 0.272 nan 8.310 nan 0.000 0.529 155 G N 0.490 109.292 108.800 0.003 0.000 2.176 155 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 155 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 155 G C 0.130 175.023 174.900 -0.012 0.000 0.986 155 G CA 0.206 45.307 45.100 0.001 0.000 0.643 155 G HN 0.941 nan 8.290 nan 0.000 0.522 156 S N 0.379 116.042 115.700 -0.062 0.000 2.565 156 S HA 0.704 5.174 4.470 0.000 0.000 0.276 156 S C -0.194 174.323 174.600 -0.139 0.000 1.326 156 S CA 0.465 58.530 58.200 -0.224 0.000 1.045 156 S CB 0.451 63.559 63.200 -0.154 0.000 0.918 156 S HN 1.672 nan 8.310 nan 0.000 0.505 157 Y N 1.156 121.191 120.300 -0.442 0.000 2.592 157 Y HA 0.767 5.317 4.550 0.000 0.000 0.334 157 Y C -1.764 173.896 175.900 -0.400 0.000 1.136 157 Y CA -1.807 56.169 58.100 -0.205 0.000 1.042 157 Y CB 0.185 38.650 38.460 0.009 0.000 1.325 157 Y HN 0.689 nan 8.280 nan 0.000 0.457 158 W N 0.539 122.203 121.300 0.607 0.000 3.018 158 W HA 0.718 5.378 4.660 0.000 0.000 0.352 158 W C -0.173 176.628 176.519 0.469 0.000 1.230 158 W CA -1.441 56.139 57.345 0.392 0.000 1.162 158 W CB 1.968 31.430 29.460 0.004 0.000 1.483 158 W HN 0.943 nan 8.180 nan 0.000 0.584 159 G N 0.512 109.552 108.800 0.399 0.000 2.395 159 G HA2 0.551 4.511 3.960 0.000 0.000 0.283 159 G HA3 0.551 4.511 3.960 0.000 0.000 0.283 159 G C -1.931 172.939 174.900 -0.050 0.000 1.178 159 G CA -0.019 45.050 45.100 -0.051 0.000 0.837 159 G HN 0.308 nan 8.290 nan 0.000 0.518 160 Y N -0.166 120.049 120.300 -0.143 0.000 2.602 160 Y HA 0.419 4.969 4.550 -0.000 0.000 0.342 160 Y C 1.275 177.116 175.900 -0.099 0.000 1.029 160 Y CA -1.129 56.929 58.100 -0.071 0.000 1.080 160 Y CB 2.634 41.079 38.460 -0.025 0.000 1.284 160 Y HN 0.502 nan 8.280 nan 0.000 0.485 161 K N 0.662 121.114 120.400 0.087 0.000 2.168 161 K HA 0.329 4.649 4.320 0.000 0.000 0.201 161 K C 0.397 177.019 176.600 0.037 0.000 1.049 161 K CA 0.707 57.005 56.287 0.018 0.000 0.974 161 K CB 0.480 32.978 32.500 -0.004 0.000 0.792 161 K HN 0.768 nan 8.250 nan 0.000 0.463 162 G N 0.005 108.865 108.800 0.100 0.000 2.706 162 G HA2 0.674 4.634 3.960 0.000 0.000 0.297 162 G HA3 0.674 4.634 3.960 0.000 0.000 0.297 162 G C -1.863 173.105 174.900 0.114 0.000 1.403 162 G CA -0.518 44.622 45.100 0.067 0.000 0.954 162 G HN 0.149 nan 8.290 nan 0.000 0.500 163 A N -0.292 122.532 122.820 0.006 0.000 2.549 163 A HA 1.047 5.367 4.320 0.000 0.000 0.297 163 A C -0.488 177.065 177.584 -0.052 0.000 1.061 163 A CA -0.055 51.921 52.037 -0.102 0.000 0.690 163 A CB 1.776 20.529 19.000 -0.412 0.000 1.287 163 A HN 2.412 nan 8.150 nan 0.000 0.402 164 A N 0.355 123.151 122.820 -0.039 0.000 2.574 164 A HA 0.948 5.268 4.320 0.000 0.000 0.297 164 A C -0.543 177.049 177.584 0.013 0.000 1.062 164 A CA 0.058 52.097 52.037 0.004 0.000 0.686 164 A CB 1.652 20.666 19.000 0.024 0.000 1.285 164 A HN 1.966 nan 8.150 nan 0.000 0.403 165 T N -0.399 114.173 114.554 0.031 0.000 2.853 165 T HA 0.801 5.151 4.350 0.000 0.000 0.311 165 T C -0.020 174.710 174.700 0.050 0.000 1.307 165 T CA 1.111 63.239 62.100 0.046 0.000 1.019 165 T CB 1.275 70.177 68.868 0.058 0.000 1.264 165 T HN 2.863 nan 8.240 nan 0.000 0.497 166 G N 2.669 111.501 108.800 0.053 0.000 2.409 166 G HA2 -0.022 3.938 3.960 0.000 0.000 0.421 166 G HA3 -0.022 3.938 3.960 0.000 0.000 0.421 166 G C 0.245 175.163 174.900 0.031 0.000 1.259 166 G CA 0.426 45.555 45.100 0.047 0.000 1.011 166 G HN 0.947 nan 8.290 nan 0.000 0.497 167 K N -0.120 120.292 120.400 0.020 0.000 2.020 167 K HA 0.010 4.330 4.320 0.000 0.000 0.212 167 K C 2.282 178.877 176.600 -0.008 0.000 1.050 167 K CA 2.844 59.133 56.287 0.003 0.000 0.929 167 K CB -0.863 31.629 32.500 -0.012 0.000 0.714 167 K HN 1.210 nan 8.250 nan 0.000 0.443 168 G N 0.176 108.967 108.800 -0.015 0.000 3.591 168 G HA2 -0.005 3.955 3.960 0.000 0.000 0.282 168 G HA3 -0.005 3.955 3.960 0.000 0.000 0.282 168 G C 0.805 175.705 174.900 -0.000 0.000 1.238 168 G CA -0.123 44.965 45.100 -0.019 0.000 0.993 168 G HN 0.378 nan 8.290 nan 0.000 0.542 169 R N -0.326 120.182 120.500 0.014 0.000 2.159 169 R HA -0.133 4.207 4.340 0.000 0.000 0.237 169 R C 1.633 177.949 176.300 0.027 0.000 1.131 169 R CA 1.434 57.549 56.100 0.025 0.000 0.982 169 R CB -0.163 30.159 30.300 0.037 0.000 0.868 169 R HN 0.341 nan 8.270 nan 0.000 0.453 170 Q N 1.204 121.017 119.800 0.021 0.000 2.049 170 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 170 Q C 2.327 178.337 176.000 0.018 0.000 0.971 170 Q CA 2.082 57.897 55.803 0.022 0.000 0.833 170 Q CB -0.039 28.709 28.738 0.016 0.000 0.896 170 Q HN 0.326 nan 8.270 nan 0.000 0.434 171 S N 1.389 117.095 115.700 0.009 0.000 2.353 171 S HA -0.246 4.224 4.470 0.000 0.000 0.222 171 S C 2.128 176.739 174.600 0.018 0.000 1.035 171 S CA 1.173 59.379 58.200 0.009 0.000 1.025 171 S CB -0.814 62.386 63.200 -0.001 0.000 0.902 171 S HN 0.506 nan 8.310 nan 0.000 0.440 172 A N 2.203 125.035 122.820 0.019 0.000 1.859 172 A HA -0.212 4.108 4.320 0.000 0.000 0.217 172 A C 2.107 179.710 177.584 0.033 0.000 1.198 172 A CA 1.924 53.977 52.037 0.027 0.000 0.629 172 A CB -0.705 18.311 19.000 0.026 0.000 0.830 172 A HN 0.482 nan 8.150 nan 0.000 0.446 173 K N -0.453 119.969 120.400 0.036 0.000 2.113 173 K HA -0.157 4.163 4.320 0.000 0.000 0.208 173 K C 2.307 178.929 176.600 0.037 0.000 1.047 173 K CA 1.218 57.531 56.287 0.044 0.000 0.928 173 K CB -0.392 32.139 32.500 0.052 0.000 0.716 173 K HN 0.493 nan 8.250 nan 0.000 0.446 174 A N 1.796 124.633 122.820 0.029 0.000 1.851 174 A HA -0.215 4.105 4.320 0.000 0.000 0.216 174 A C 2.003 179.602 177.584 0.025 0.000 1.195 174 A CA 1.602 53.653 52.037 0.024 0.000 0.622 174 A CB -0.397 18.614 19.000 0.019 0.000 0.831 174 A HN 0.172 nan 8.150 nan 0.000 0.444 175 E N -0.030 120.187 120.200 0.027 0.000 2.085 175 E HA -0.163 4.187 4.350 0.000 0.000 0.194 175 E C 2.067 178.687 176.600 0.033 0.000 0.994 175 E CA 0.827 57.245 56.400 0.031 0.000 0.801 175 E CB -0.495 29.227 29.700 0.036 0.000 0.743 175 E HN 0.448 nan 8.360 nan 0.000 0.453 176 L N 1.236 122.480 121.223 0.035 0.000 2.046 176 L HA -0.156 4.184 4.340 0.000 0.000 0.208 176 L C 2.202 179.090 176.870 0.030 0.000 1.077 176 L CA 1.575 56.436 54.840 0.035 0.000 0.747 176 L CB -1.211 40.873 42.059 0.041 0.000 0.896 176 L HN 0.221 nan 8.230 nan 0.000 0.432 177 E N -0.224 119.994 120.200 0.029 0.000 2.110 177 E HA -0.230 4.120 4.350 0.000 0.000 0.193 177 E C 2.136 178.745 176.600 0.016 0.000 0.988 177 E CA 0.994 57.407 56.400 0.021 0.000 0.804 177 E CB 0.020 29.731 29.700 0.020 0.000 0.745 177 E HN 0.488 nan 8.360 nan 0.000 0.458 178 K N 0.783 121.194 120.400 0.019 0.000 1.985 178 K HA -0.132 4.188 4.320 0.000 0.000 0.210 178 K C 2.298 178.908 176.600 0.017 0.000 1.047 178 K CA 1.013 57.311 56.287 0.017 0.000 0.932 178 K CB -0.258 32.254 32.500 0.021 0.000 0.716 178 K HN 0.064 nan 8.250 nan 0.000 0.439 179 L N 1.280 122.516 121.223 0.023 0.000 1.997 179 L HA -0.220 4.120 4.340 0.000 0.000 0.216 179 L C 1.409 178.285 176.870 0.011 0.000 1.074 179 L CA 0.961 55.813 54.840 0.021 0.000 0.763 179 L CB -0.730 41.344 42.059 0.024 0.000 0.890 179 L HN 0.014 nan 8.230 nan 0.000 0.434 185 S N 1.862 117.556 115.700 -0.010 0.000 2.646 185 S HA 0.751 5.221 4.470 0.000 0.000 0.276 185 S C 1.160 175.784 174.600 0.041 0.000 1.222 185 S CA -0.065 58.138 58.200 0.006 0.000 1.014 185 S CB 1.540 64.743 63.200 0.004 0.000 0.991 185 S HN 1.317 nan 8.310 nan 0.000 0.533 186 A N 1.956 124.827 122.820 0.084 0.000 1.917 186 A HA -0.122 4.198 4.320 0.000 0.000 0.219 186 A C 2.299 180.069 177.584 0.310 0.000 1.182 186 A CA 1.760 53.932 52.037 0.224 0.000 0.633 186 A CB -0.891 18.231 19.000 0.204 0.000 0.819 186 A HN 0.830 nan 8.150 nan 0.000 0.448 187 R N -0.491 120.161 120.500 0.253 0.000 2.091 187 R HA -0.079 4.261 4.340 0.000 0.000 0.238 187 R C 2.179 178.458 176.300 -0.036 0.000 1.136 187 R CA 1.561 57.734 56.100 0.122 0.000 0.959 187 R CB -0.268 30.081 30.300 0.082 0.000 0.856 187 R HN 0.529 nan 8.270 nan 0.000 0.437 188 E N -0.418 119.759 120.200 -0.038 0.000 2.107 188 E HA -0.039 4.311 4.350 0.000 0.000 0.191 188 E C 1.806 178.356 176.600 -0.084 0.000 0.982 188 E CA 1.188 57.526 56.400 -0.104 0.000 0.809 188 E CB -0.098 29.555 29.700 -0.078 0.000 0.756 188 E HN 0.347 nan 8.360 nan 0.000 0.459 189 A N 0.699 123.501 122.820 -0.030 0.000 1.933 189 A HA -0.134 4.186 4.320 0.000 0.000 0.218 189 A C 2.563 180.122 177.584 -0.043 0.000 1.175 189 A CA 1.388 53.412 52.037 -0.022 0.000 0.628 189 A CB -0.636 18.363 19.000 -0.003 0.000 0.814 189 A HN 0.139 nan 8.150 nan 0.000 0.444 190 V N 0.153 120.016 119.914 -0.085 0.000 2.287 190 V HA -0.313 3.807 4.120 0.000 0.000 0.248 190 V C 2.493 178.527 176.094 -0.101 0.000 1.053 190 V CA 2.473 64.673 62.300 -0.166 0.000 1.027 190 V CB -0.712 30.885 31.823 -0.375 0.000 0.646 190 V HN 0.547 nan 8.190 nan 0.000 0.447 191 K N -0.587 119.737 120.400 -0.127 0.000 1.985 191 K HA -0.259 4.061 4.320 0.000 0.000 0.210 191 K C 2.364 179.054 176.600 0.149 0.000 1.047 191 K CA 1.834 58.066 56.287 -0.090 0.000 0.932 191 K CB -0.298 31.880 32.500 -0.537 0.000 0.716 191 K HN 0.264 nan 8.250 nan 0.000 0.439 192 Q N 0.581 120.433 119.800 0.086 0.000 2.077 192 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 192 Q C 1.859 177.950 176.000 0.152 0.000 0.989 192 Q CA 2.147 58.065 55.803 0.192 0.000 0.853 192 Q CB -0.456 28.335 28.738 0.087 0.000 0.907 192 Q HN 0.374 nan 8.270 nan 0.000 0.418 193 A N 0.120 122.990 122.820 0.084 0.000 1.865 193 A HA -0.173 4.147 4.320 0.000 0.000 0.217 193 A C 2.292 179.955 177.584 0.131 0.000 1.191 193 A CA 2.369 54.451 52.037 0.076 0.000 0.623 193 A CB -1.366 17.650 19.000 0.026 0.000 0.826 193 A HN 0.499 nan 8.150 nan 0.000 0.444 194 A N -0.412 122.500 122.820 0.152 0.000 1.948 194 A HA -0.244 4.076 4.320 0.000 0.000 0.220 194 A C 2.142 179.916 177.584 0.317 0.000 1.177 194 A CA 2.312 54.492 52.037 0.239 0.000 0.636 194 A CB -0.505 18.610 19.000 0.193 0.000 0.815 194 A HN 0.623 nan 8.150 nan 0.000 0.449 195 K N -0.342 120.188 120.400 0.216 0.000 1.984 195 K HA -0.109 4.211 4.320 0.000 0.000 0.209 195 K C 1.828 178.532 176.600 0.172 0.000 1.046 195 K CA 1.576 57.944 56.287 0.137 0.000 0.934 195 K CB -0.301 32.227 32.500 0.047 0.000 0.717 195 K HN 0.376 nan 8.250 nan 0.000 0.438 196 I N 1.982 122.633 120.570 0.136 0.000 2.236 196 I HA -0.305 3.865 4.170 0.000 0.000 0.249 196 I C 2.292 178.466 176.117 0.095 0.000 1.102 196 I CA 1.259 62.618 61.300 0.098 0.000 1.365 196 I CB -1.030 37.016 38.000 0.076 0.000 1.051 196 I HN 0.283 nan 8.210 nan 0.000 0.420 197 I N -0.205 120.444 120.570 0.132 0.000 2.286 197 I HA -0.260 3.910 4.170 0.000 0.000 0.245 197 I C 2.660 178.766 176.117 -0.018 0.000 1.104 197 I CA 1.441 62.777 61.300 0.060 0.000 1.397 197 I CB -1.177 36.890 38.000 0.113 0.000 1.072 197 I HN 0.143 nan 8.210 nan 0.000 0.417 198 Y N 0.759 121.092 120.300 0.054 0.000 2.181 198 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 198 Y C 1.518 177.435 175.900 0.030 0.000 1.146 198 Y CA 0.566 58.715 58.100 0.082 0.000 1.164 198 Y CB -0.519 38.020 38.460 0.133 0.000 0.982 198 Y HN 0.009 nan 8.280 nan 0.000 0.515 202 H N 0.539 119.457 119.070 -0.253 0.000 2.547 202 H HA 0.216 4.772 4.556 0.000 0.000 0.272 202 H C 1.545 176.747 175.328 -0.210 0.000 0.989 202 H CA 1.788 57.605 56.048 -0.386 0.000 1.214 202 H CB 0.247 29.544 29.762 -0.775 0.000 1.389 202 H HN 0.436 nan 8.280 nan 0.000 0.577 203 E N 0.550 120.633 120.200 -0.196 0.000 2.077 203 E HA -0.127 4.223 4.350 0.000 0.000 0.193 203 E C 0.727 177.208 176.600 -0.198 0.000 0.989 203 E CA 1.452 57.747 56.400 -0.175 0.000 0.800 203 E CB -0.170 29.488 29.700 -0.070 0.000 0.746 203 E HN 0.604 nan 8.360 nan 0.000 0.452 204 D N -0.694 119.607 120.400 -0.164 0.000 2.396 204 D HA 0.029 4.669 4.640 0.000 0.000 0.255 204 D C 0.157 176.358 176.300 -0.165 0.000 1.224 204 D CA 0.362 54.286 54.000 -0.127 0.000 0.894 204 D CB -0.303 40.448 40.800 -0.081 0.000 0.939 204 D HN 0.193 nan 8.370 nan 0.000 0.506 205 N N 0.049 118.581 118.700 -0.282 0.000 2.058 205 N HA -0.089 4.651 4.740 0.000 0.000 0.221 205 N C -0.791 174.430 175.510 -0.483 0.000 1.418 205 N CA -0.274 52.597 53.050 -0.299 0.000 0.826 205 N CB 0.248 38.584 38.487 -0.252 0.000 1.175 205 N HN -0.029 nan 8.380 nan 0.000 0.563 206 K N 1.197 121.306 120.400 -0.484 0.000 2.255 206 K HA -0.026 4.294 4.320 0.000 0.000 0.269 206 K C -1.048 175.476 176.600 -0.126 0.000 1.158 206 K CA 0.402 56.461 56.287 -0.379 0.000 1.155 206 K CB 0.121 32.514 32.500 -0.180 0.000 0.889 206 K HN 0.050 nan 8.250 nan 0.000 0.440 207 D N 3.568 124.084 120.400 0.193 0.000 2.269 207 D HA 0.469 5.109 4.640 0.000 0.000 0.244 207 D C -0.753 175.664 176.300 0.195 0.000 0.992 207 D CA -0.762 53.362 54.000 0.207 0.000 0.894 207 D CB 0.942 41.795 40.800 0.088 0.000 1.248 207 D HN 0.476 nan 8.370 nan 0.000 0.468 208 F N -0.283 119.551 119.950 -0.193 0.000 2.654 208 F HA 0.676 5.203 4.527 -0.000 0.000 0.334 208 F C -0.652 175.027 175.800 -0.202 0.000 1.078 208 F CA -0.988 56.876 58.000 -0.227 0.000 0.986 208 F CB 1.441 40.192 39.000 -0.416 0.000 1.362 208 F HN 0.157 nan 8.300 nan 0.000 0.498 209 E N 2.060 122.107 120.200 -0.255 0.000 2.218 209 E HA 0.404 4.754 4.350 0.000 0.000 0.263 209 E C -1.944 174.574 176.600 -0.136 0.000 0.879 209 E CA -1.065 55.152 56.400 -0.305 0.000 0.762 209 E CB 2.190 31.819 29.700 -0.119 0.000 1.166 209 E HN 0.787 nan 8.360 nan 0.000 0.415 210 L N 3.562 124.666 121.223 -0.197 0.000 2.395 210 L HA 0.426 4.766 4.340 0.000 0.000 0.269 210 L C -0.729 176.175 176.870 0.056 0.000 1.133 210 L CA 0.280 55.141 54.840 0.034 0.000 0.812 210 L CB 1.230 43.347 42.059 0.097 0.000 1.125 210 L HN 0.657 nan 8.230 nan 0.000 0.452 211 E N 4.582 124.843 120.200 0.103 0.000 2.278 211 E HA 0.545 4.895 4.350 0.000 0.000 0.272 211 E C -1.667 175.010 176.600 0.129 0.000 0.890 211 E CA -0.485 55.988 56.400 0.121 0.000 0.770 211 E CB 1.337 31.121 29.700 0.140 0.000 1.212 211 E HN 0.656 nan 8.360 nan 0.000 0.415 212 I N 2.420 123.058 120.570 0.112 0.000 2.730 212 I HA 0.458 4.628 4.170 0.000 0.000 0.298 212 I C -0.435 175.687 176.117 0.008 0.000 1.089 212 I CA -0.770 60.557 61.300 0.046 0.000 1.041 212 I CB 2.174 40.141 38.000 -0.054 0.000 1.235 212 I HN 0.504 nan 8.210 nan 0.000 0.423 213 S N 3.930 119.613 115.700 -0.029 0.000 2.579 213 S HA 0.831 5.301 4.470 0.000 0.000 0.272 213 S C -1.874 172.776 174.600 0.084 0.000 1.141 213 S CA -0.632 57.470 58.200 -0.163 0.000 0.843 213 S CB 2.605 65.492 63.200 -0.522 0.000 1.122 213 S HN 0.773 nan 8.310 nan 0.000 0.468 214 W N -0.423 120.733 121.300 -0.241 0.000 3.074 214 W HA 0.769 5.429 4.660 0.000 0.000 0.332 214 W C -1.964 174.485 176.519 -0.117 0.000 1.253 214 W CA -2.210 55.062 57.345 -0.121 0.000 1.180 214 W CB 0.629 30.023 29.460 -0.110 0.000 1.445 214 W HN 1.055 nan 8.180 nan 0.000 0.573 215 C N 3.229 122.570 119.300 0.068 0.000 2.660 215 C HA 0.722 5.182 4.460 0.000 0.000 0.336 215 C C -0.816 174.091 174.990 -0.139 0.000 1.058 215 C CA -0.003 58.987 59.018 -0.046 0.000 1.368 215 C CB -0.111 27.726 27.740 0.162 0.000 1.884 215 C HN 0.709 nan 8.230 nan 0.000 0.454 216 S N 4.241 119.740 115.700 -0.335 0.000 2.538 216 S HA 0.501 4.971 4.470 0.000 0.000 0.288 216 S C 0.515 174.969 174.600 -0.242 0.000 1.108 216 S CA -0.625 57.397 58.200 -0.297 0.000 0.971 216 S CB 1.358 64.284 63.200 -0.457 0.000 1.041 216 S HN 0.832 nan 8.310 nan 0.000 0.483 217 L N 4.919 126.055 121.223 -0.144 0.000 2.042 217 L HA 0.042 4.382 4.340 0.000 0.000 0.210 217 L C 1.996 178.792 176.870 -0.123 0.000 1.076 217 L CA 2.615 57.392 54.840 -0.104 0.000 0.749 217 L CB -0.750 41.270 42.059 -0.064 0.000 0.893 217 L HN 0.852 nan 8.230 nan 0.000 0.432 218 S N -1.713 113.901 115.700 -0.143 0.000 2.667 218 S HA 0.347 4.817 4.470 0.000 0.000 0.251 218 S C 1.146 175.637 174.600 -0.182 0.000 1.075 218 S CA -0.048 58.075 58.200 -0.130 0.000 1.130 218 S CB -0.335 62.808 63.200 -0.095 0.000 0.795 218 S HN 0.405 nan 8.310 nan 0.000 0.462 219 G N 0.570 109.325 108.800 -0.075 0.000 3.274 219 G HA2 0.367 4.327 3.960 0.000 0.000 0.250 219 G HA3 0.367 4.327 3.960 0.000 0.000 0.250 219 G C 0.121 175.037 174.900 0.027 0.000 1.024 219 G CA -0.335 44.755 45.100 -0.017 0.000 0.840 219 G HN 0.479 nan 8.290 nan 0.000 0.522 220 L N 0.997 122.217 121.223 -0.005 0.000 2.360 220 L HA 0.403 4.743 4.340 0.000 0.000 0.271 220 L C 0.057 176.957 176.870 0.050 0.000 1.057 220 L CA -1.171 53.699 54.840 0.049 0.000 0.803 220 L CB 1.446 43.525 42.059 0.033 0.000 1.207 220 L HN 0.135 nan 8.230 nan 0.000 0.445 221 H N 3.737 122.818 119.070 0.018 0.000 2.620 221 H HA 0.387 4.943 4.556 -0.000 0.000 0.313 221 H C -1.302 174.045 175.328 0.031 0.000 1.075 221 H CA -0.128 55.928 56.048 0.013 0.000 1.397 221 H CB 0.862 30.611 29.762 -0.021 0.000 1.446 221 H HN 0.574 nan 8.280 nan 0.000 0.493 222 K N 4.311 124.458 120.400 -0.420 0.000 2.512 222 K HA 0.253 4.573 4.320 0.000 0.000 0.263 222 K C -1.217 175.272 176.600 -0.185 0.000 0.966 222 K CA -0.819 55.389 56.287 -0.131 0.000 0.851 222 K CB 1.817 34.375 32.500 0.097 0.000 1.395 222 K HN 0.196 nan 8.250 nan 0.000 0.440 223 F N 0.998 120.960 119.950 0.020 0.000 2.396 223 F HA 0.188 4.715 4.527 -0.000 0.000 0.343 223 F C 0.470 176.281 175.800 0.017 0.000 1.104 223 F CA -0.682 57.331 58.000 0.023 0.000 1.161 223 F CB 1.091 40.114 39.000 0.038 0.000 1.146 223 F HN 0.041 nan 8.300 nan 0.000 0.522 224 V N 4.490 124.420 119.914 0.027 0.000 2.455 224 V HA 0.277 4.397 4.120 0.000 0.000 0.273 224 V C -0.122 175.966 176.094 -0.010 0.000 1.045 224 V CA -0.263 61.949 62.300 -0.147 0.000 0.976 224 V CB 0.530 32.085 31.823 -0.446 0.000 0.993 224 V HN 0.725 nan 8.190 nan 0.000 0.475 225 K N 2.584 122.989 120.400 0.010 0.000 2.283 225 K HA 0.835 5.155 4.320 0.000 0.000 0.257 225 K C 0.769 177.369 176.600 0.000 0.000 1.066 225 K CA -0.142 56.156 56.287 0.018 0.000 0.891 225 K CB 1.147 33.674 32.500 0.045 0.000 1.438 225 K HN 0.776 nan 8.250 nan 0.000 0.464 226 G N 1.023 109.823 108.800 0.001 0.000 2.634 226 G HA2 -0.377 3.583 3.960 0.000 0.000 0.309 226 G HA3 -0.377 3.583 3.960 0.000 0.000 0.309 226 G C 0.379 175.272 174.900 -0.012 0.000 1.265 226 G CA 0.963 46.062 45.100 -0.002 0.000 0.998 226 G HN 0.684 nan 8.290 nan 0.000 0.551 227 D N -0.197 120.198 120.400 -0.008 0.000 2.123 227 D HA -0.050 4.590 4.640 0.000 0.000 0.196 227 D C 2.490 178.773 176.300 -0.029 0.000 0.992 227 D CA 1.502 55.494 54.000 -0.013 0.000 0.833 227 D CB -0.297 40.501 40.800 -0.004 0.000 0.954 227 D HN 0.334 nan 8.370 nan 0.000 0.455 228 L N 0.306 121.505 121.223 -0.040 0.000 2.141 228 L HA -0.046 4.294 4.340 0.000 0.000 0.209 228 L C 1.909 178.713 176.870 -0.110 0.000 1.094 228 L CA 1.126 55.915 54.840 -0.085 0.000 0.763 228 L CB -0.515 41.471 42.059 -0.121 0.000 0.908 228 L HN 0.020 nan 8.230 nan 0.000 0.437 229 L N -0.634 120.538 121.223 -0.085 0.000 2.007 229 L HA -0.161 4.179 4.340 0.000 0.000 0.205 229 L C 2.545 179.391 176.870 -0.040 0.000 1.073 229 L CA 1.995 56.792 54.840 -0.070 0.000 0.744 229 L CB -1.029 41.005 42.059 -0.043 0.000 0.898 229 L HN 0.394 nan 8.230 nan 0.000 0.435 230 Q N 0.273 120.055 119.800 -0.030 0.000 2.112 230 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 230 Q C 2.221 178.209 176.000 -0.021 0.000 0.987 230 Q CA 2.363 58.153 55.803 -0.022 0.000 0.858 230 Q CB -0.469 28.256 28.738 -0.020 0.000 0.905 230 Q HN 0.696 nan 8.270 nan 0.000 0.420 231 E N -1.125 119.060 120.200 -0.025 0.000 2.118 231 E HA -0.235 4.115 4.350 0.000 0.000 0.195 231 E C 1.638 178.241 176.600 0.004 0.000 0.992 231 E CA 1.260 57.649 56.400 -0.018 0.000 0.804 231 E CB -0.276 29.402 29.700 -0.036 0.000 0.741 231 E HN 0.460 nan 8.360 nan 0.000 0.458 232 A N 0.787 123.599 122.820 -0.013 0.000 1.929 232 A HA -0.055 4.265 4.320 0.000 0.000 0.216 232 A C 2.147 179.760 177.584 0.047 0.000 1.176 232 A CA 0.874 52.930 52.037 0.032 0.000 0.628 232 A CB -0.418 18.570 19.000 -0.019 0.000 0.816 232 A HN 0.331 nan 8.150 nan 0.000 0.444 233 I N -0.001 120.568 120.570 -0.002 0.000 2.226 233 I HA -0.238 3.932 4.170 0.000 0.000 0.245 233 I C 1.843 177.860 176.117 -0.166 0.000 1.100 233 I CA 1.402 62.661 61.300 -0.068 0.000 1.374 233 I CB -0.437 37.555 38.000 -0.014 0.000 1.057 233 I HN 0.275 nan 8.210 nan 0.000 0.413 234 D N 0.818 121.176 120.400 -0.069 0.000 2.084 234 D HA -0.225 4.415 4.640 0.000 0.000 0.194 234 D C 1.951 178.213 176.300 -0.063 0.000 0.990 234 D CA 1.302 55.262 54.000 -0.066 0.000 0.826 234 D CB -0.553 40.238 40.800 -0.014 0.000 0.971 234 D HN 0.242 nan 8.370 nan 0.000 0.453 235 F N 1.710 121.584 119.950 -0.127 0.000 2.192 235 F HA -0.239 4.288 4.527 0.000 0.000 0.301 235 F C 2.053 177.765 175.800 -0.147 0.000 1.079 235 F CA 1.575 59.508 58.000 -0.111 0.000 1.303 235 F CB -0.131 38.818 39.000 -0.085 0.000 1.024 235 F HN -0.065 nan 8.300 nan 0.000 0.494 236 A N -0.384 122.229 122.820 -0.344 0.000 1.878 236 A HA -0.099 4.221 4.320 0.000 0.000 0.213 236 A C 2.123 179.352 177.584 -0.592 0.000 1.192 236 A CA 0.991 52.705 52.037 -0.538 0.000 0.619 236 A CB -0.710 17.946 19.000 -0.573 0.000 0.837 236 A HN 0.399 nan 8.150 nan 0.000 0.446 237 Q N -0.097 119.345 119.800 -0.598 0.000 2.234 237 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 237 Q C 1.949 177.813 176.000 -0.226 0.000 0.980 237 Q CA 1.752 57.325 55.803 -0.384 0.000 0.869 237 Q CB -0.197 28.385 28.738 -0.259 0.000 0.912 237 Q HN 0.799 nan 8.270 nan 0.000 0.436 238 K N 0.651 120.903 120.400 -0.247 0.000 2.021 238 K HA -0.077 4.243 4.320 0.000 0.000 0.205 238 K C 1.482 177.960 176.600 -0.203 0.000 1.047 238 K CA 0.902 57.078 56.287 -0.185 0.000 0.943 238 K CB 0.157 32.560 32.500 -0.160 0.000 0.725 238 K HN 0.091 nan 8.250 nan 0.000 0.439 239 E N 0.454 120.461 120.200 -0.323 0.000 2.478 239 E HA -0.124 4.226 4.350 0.000 0.000 0.198 239 E C 1.478 177.978 176.600 -0.167 0.000 1.046 239 E CA 0.307 56.543 56.400 -0.273 0.000 0.870 239 E CB 0.084 29.526 29.700 -0.430 0.000 0.818 239 E HN 0.281 nan 8.360 nan 0.000 0.527 240 I N 1.121 121.604 120.570 -0.145 0.000 3.564 240 I HA -0.021 4.149 4.170 0.000 0.000 0.294 240 I C -0.176 175.925 176.117 -0.026 0.000 1.289 240 I CA 0.305 61.577 61.300 -0.047 0.000 1.325 240 I CB -0.083 37.929 38.000 0.020 0.000 1.039 240 I HN -0.087 nan 8.210 nan 0.000 0.474 241 N N 0.000 118.668 118.700 -0.053 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 241 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667