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 3p1j_1_D DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKQAFES XXXXXTLTKT CSKSQGSWGN DATA SEQUENCE REIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHXXX XXXXSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNRAEGSN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQRS 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.591 174.600 -0.015 0.000 1.055 21 S CA 0.000 58.203 58.200 0.006 0.000 1.107 21 S CB 0.000 63.201 63.200 0.002 0.000 0.593 22 E N 0.554 120.753 120.200 -0.001 0.000 2.390 22 E HA 0.591 4.941 4.350 0.000 0.000 0.261 22 E C -0.249 176.308 176.600 -0.072 0.000 1.076 22 E CA -0.690 55.705 56.400 -0.009 0.000 0.905 22 E CB 1.058 30.770 29.700 0.019 0.000 0.984 22 E HN 0.473 nan 8.360 nan 0.000 0.427 23 L N 2.549 123.719 121.223 -0.089 0.000 2.294 23 L HA 0.383 4.723 4.340 0.000 0.000 0.283 23 L C -0.893 176.006 176.870 0.049 0.000 1.015 23 L CA -0.452 54.282 54.840 -0.176 0.000 0.831 23 L CB 1.140 43.107 42.059 -0.154 0.000 1.217 23 L HN 0.516 nan 8.230 nan 0.000 0.420 24 R N 6.142 126.802 120.500 0.266 0.000 2.265 24 R HA 0.639 4.979 4.340 0.000 0.000 0.319 24 R C -1.041 175.314 176.300 0.092 0.000 1.006 24 R CA -0.425 55.762 56.100 0.146 0.000 0.880 24 R CB 1.254 31.600 30.300 0.076 0.000 1.077 24 R HN 0.631 nan 8.270 nan 0.000 0.454 25 I N 4.674 125.263 120.570 0.031 0.000 2.418 25 I HA 0.363 4.533 4.170 0.000 0.000 0.287 25 I C -0.178 175.909 176.117 -0.051 0.000 1.008 25 I CA -0.678 60.613 61.300 -0.016 0.000 1.104 25 I CB 1.817 39.803 38.000 -0.023 0.000 1.264 25 I HN 0.415 nan 8.210 nan 0.000 0.438 26 I N 6.691 127.198 120.570 -0.105 0.000 2.331 26 I HA 0.329 4.499 4.170 0.000 0.000 0.292 26 I C -0.360 175.674 176.117 -0.138 0.000 0.998 26 I CA -0.565 60.660 61.300 -0.126 0.000 1.267 26 I CB 1.259 39.142 38.000 -0.194 0.000 1.386 26 I HN 0.322 nan 8.210 nan 0.000 0.476 27 L N 7.585 128.717 121.223 -0.151 0.000 2.265 27 L HA 0.514 4.854 4.340 0.000 0.000 0.288 27 L C -0.320 176.468 176.870 -0.136 0.000 1.058 27 L CA -0.740 53.995 54.840 -0.174 0.000 0.809 27 L CB 1.132 43.041 42.059 -0.249 0.000 1.179 27 L HN 0.395 nan 8.230 nan 0.000 0.429 28 V N 0.130 119.987 119.914 -0.095 0.000 2.789 28 V HA 1.090 5.210 4.120 0.000 0.000 0.311 28 V C -0.083 175.979 176.094 -0.053 0.000 1.073 28 V CA -0.411 61.872 62.300 -0.028 0.000 0.921 28 V CB 1.532 33.399 31.823 0.072 0.000 1.009 28 V HN 0.885 nan 8.190 nan 0.000 0.426 29 G N 2.756 111.533 108.800 -0.038 0.000 2.358 29 G HA2 0.405 4.365 3.960 0.000 0.000 0.301 29 G HA3 0.405 4.365 3.960 0.000 0.000 0.301 29 G C -1.074 173.809 174.900 -0.028 0.000 1.539 29 G CA -0.515 44.561 45.100 -0.040 0.000 0.893 29 G HN 1.309 nan 8.290 nan 0.000 0.636 30 K N -0.513 119.885 120.400 -0.004 0.000 2.230 30 K HA 0.511 4.831 4.320 0.000 0.000 0.253 30 K C 0.218 176.840 176.600 0.037 0.000 1.008 30 K CA -0.017 56.296 56.287 0.042 0.000 0.910 30 K CB 0.228 32.751 32.500 0.037 0.000 0.994 30 K HN 0.342 nan 8.250 nan 0.000 0.495 31 T N 0.825 115.441 114.554 0.102 0.000 2.902 31 T HA 0.251 4.601 4.350 0.000 0.000 0.301 31 T C 1.138 175.867 174.700 0.049 0.000 1.012 31 T CA 0.687 62.840 62.100 0.089 0.000 1.151 31 T CB 0.391 69.367 68.868 0.180 0.000 0.946 31 T HN 0.916 nan 8.240 nan 0.000 0.542 32 G N 2.553 111.369 108.800 0.027 0.000 2.175 32 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 32 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 32 G C 0.968 175.878 174.900 0.016 0.000 0.982 32 G CA 0.486 45.600 45.100 0.022 0.000 0.641 32 G HN 0.986 nan 8.290 nan 0.000 0.527 33 T N -1.285 113.271 114.554 0.003 0.000 3.118 33 T HA 0.399 4.749 4.350 0.000 0.000 0.260 33 T C 2.270 176.967 174.700 -0.005 0.000 1.139 33 T CA 1.452 63.551 62.100 -0.002 0.000 1.085 33 T CB 0.107 68.960 68.868 -0.024 0.000 0.934 33 T HN 2.226 nan 8.240 nan 0.000 0.518 34 G N 1.788 110.583 108.800 -0.008 0.000 2.182 34 G HA2 -0.306 3.654 3.960 0.000 0.000 0.248 34 G HA3 -0.306 3.654 3.960 0.000 0.000 0.248 34 G C 0.544 175.426 174.900 -0.030 0.000 1.042 34 G CA 0.528 45.626 45.100 -0.004 0.000 0.775 34 G HN 0.603 nan 8.290 nan 0.000 0.501 35 K N 0.004 120.364 120.400 -0.067 0.000 2.020 35 K HA -0.094 4.226 4.320 0.000 0.000 0.212 35 K C 3.041 179.563 176.600 -0.129 0.000 1.050 35 K CA 2.455 58.670 56.287 -0.120 0.000 0.929 35 K CB -0.457 31.957 32.500 -0.143 0.000 0.714 35 K HN 0.741 nan 8.250 nan 0.000 0.443 36 S N 0.497 116.130 115.700 -0.112 0.000 2.382 36 S HA -0.093 4.377 4.470 0.000 0.000 0.228 36 S C 2.070 176.723 174.600 0.087 0.000 1.027 36 S CA 1.607 59.769 58.200 -0.064 0.000 0.991 36 S CB -0.538 62.651 63.200 -0.019 0.000 0.823 36 S HN 0.460 nan 8.310 nan 0.000 0.469 37 A N 0.998 123.855 122.820 0.060 0.000 1.972 37 A HA 0.362 4.682 4.320 0.000 0.000 0.219 37 A C 2.545 180.199 177.584 0.117 0.000 1.169 37 A CA 1.825 53.915 52.037 0.088 0.000 0.635 37 A CB -0.851 18.188 19.000 0.065 0.000 0.810 37 A HN 0.930 nan 8.150 nan 0.000 0.446 38 A N -0.455 122.404 122.820 0.065 0.000 1.897 38 A HA 0.206 4.526 4.320 0.000 0.000 0.215 38 A C 2.394 180.010 177.584 0.053 0.000 1.181 38 A CA 1.675 53.731 52.037 0.031 0.000 0.620 38 A CB -1.316 17.550 19.000 -0.224 0.000 0.821 38 A HN 0.676 nan 8.150 nan 0.000 0.443 39 G N 0.292 109.136 108.800 0.074 0.000 2.440 39 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 39 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 39 G C 1.355 176.412 174.900 0.262 0.000 1.154 39 G CA 1.157 46.392 45.100 0.226 0.000 0.767 39 G HN 0.528 nan 8.290 nan 0.000 0.552 40 N N 0.781 119.627 118.700 0.244 0.000 2.244 40 N HA -0.044 4.696 4.740 0.000 0.000 0.183 40 N C 2.486 178.067 175.510 0.117 0.000 1.016 40 N CA 1.143 54.272 53.050 0.133 0.000 0.866 40 N CB -0.259 38.296 38.487 0.113 0.000 0.980 40 N HN 0.233 nan 8.380 nan 0.000 0.430 41 S N 1.017 116.817 115.700 0.166 0.000 2.357 41 S HA 0.072 4.542 4.470 0.000 0.000 0.221 41 S C 2.090 176.795 174.600 0.174 0.000 1.031 41 S CA 0.483 58.792 58.200 0.180 0.000 0.982 41 S CB -0.102 63.282 63.200 0.307 0.000 0.853 41 S HN 0.237 nan 8.310 nan 0.000 0.458 42 I N 1.539 122.225 120.570 0.193 0.000 2.163 42 I HA -0.180 3.990 4.170 0.000 0.000 0.243 42 I C 1.791 177.968 176.117 0.100 0.000 1.085 42 I CA 1.262 62.626 61.300 0.106 0.000 1.347 42 I CB -0.364 37.660 38.000 0.040 0.000 1.044 42 I HN 0.206 nan 8.210 nan 0.000 0.408 43 L N -0.034 121.248 121.223 0.098 0.000 2.492 43 L HA 0.065 4.405 4.340 0.000 0.000 0.223 43 L C 0.473 177.393 176.870 0.082 0.000 1.132 43 L CA 0.137 55.025 54.840 0.080 0.000 0.850 43 L CB -0.315 41.753 42.059 0.015 0.000 0.966 43 L HN 0.214 nan 8.230 nan 0.000 0.454 44 R N 1.154 121.708 120.500 0.091 0.000 3.264 44 R HA -0.196 4.144 4.340 0.000 0.000 0.251 44 R C -0.513 175.811 176.300 0.039 0.000 0.971 44 R CA 0.712 56.859 56.100 0.078 0.000 0.658 44 R CB -1.976 28.390 30.300 0.110 0.000 1.095 44 R HN 0.547 nan 8.270 nan 0.000 0.443 45 K N -3.959 116.450 120.400 0.016 0.000 2.660 45 K HA 0.210 4.530 4.320 0.000 0.000 0.285 45 K C -0.973 175.607 176.600 -0.034 0.000 0.997 45 K CA -1.062 55.216 56.287 -0.015 0.000 0.861 45 K CB 1.335 33.813 32.500 -0.037 0.000 1.469 45 K HN -0.142 nan 8.250 nan 0.000 0.395 46 Q N 1.009 120.786 119.800 -0.039 0.000 3.184 46 Q HA 0.247 4.587 4.340 0.000 0.000 0.288 46 Q C 0.866 176.801 176.000 -0.109 0.000 1.412 46 Q CA 0.610 56.389 55.803 -0.040 0.000 0.991 46 Q CB -0.668 28.061 28.738 -0.016 0.000 1.688 46 Q HN 0.650 nan 8.270 nan 0.000 0.554 47 A N 1.489 124.175 122.820 -0.223 0.000 1.930 47 A HA 0.156 4.476 4.320 0.000 0.000 0.217 47 A C 0.199 177.394 177.584 -0.649 0.000 1.175 47 A CA 1.030 52.752 52.037 -0.525 0.000 0.627 47 A CB 0.181 18.696 19.000 -0.808 0.000 0.815 47 A HN 0.645 nan 8.150 nan 0.000 0.443 48 F N -2.007 117.938 119.950 -0.008 0.000 2.563 48 F HA 0.579 5.106 4.527 0.000 0.000 0.316 48 F C 0.388 176.180 175.800 -0.014 0.000 1.076 48 F CA -0.795 57.195 58.000 -0.017 0.000 0.921 48 F CB 1.037 40.020 39.000 -0.028 0.000 1.209 48 F HN 0.102 nan 8.300 nan 0.000 0.462 49 E N 0.667 120.973 120.200 0.177 0.000 2.292 49 E HA 0.557 4.907 4.350 0.000 0.000 0.265 49 E C -0.267 176.380 176.600 0.078 0.000 1.093 49 E CA 0.638 57.093 56.400 0.090 0.000 0.922 49 E CB -0.280 29.456 29.700 0.060 0.000 1.001 49 E HN 1.018 nan 8.360 nan 0.000 0.444 57 L N 1.357 122.595 121.223 0.026 0.000 2.395 57 L HA 0.504 4.844 4.340 0.000 0.000 0.269 57 L C 0.619 177.466 176.870 -0.038 0.000 1.133 57 L CA -0.682 54.166 54.840 0.012 0.000 0.812 57 L CB 1.051 43.140 42.059 0.050 0.000 1.125 57 L HN 0.797 nan 8.230 nan 0.000 0.452 58 T N 2.090 116.589 114.554 -0.091 0.000 2.729 58 T HA 0.177 4.527 4.350 0.000 0.000 0.296 58 T C 0.812 175.402 174.700 -0.183 0.000 0.928 58 T CA -0.414 61.605 62.100 -0.135 0.000 1.045 58 T CB 1.034 69.794 68.868 -0.181 0.000 0.902 58 T HN 0.531 nan 8.240 nan 0.000 0.500 59 K N 1.410 121.724 120.400 -0.143 0.000 2.335 59 K HA 0.107 4.427 4.320 0.000 0.000 0.195 59 K C 1.211 177.713 176.600 -0.163 0.000 1.058 59 K CA 0.348 56.545 56.287 -0.150 0.000 0.988 59 K CB 0.552 33.005 32.500 -0.079 0.000 0.880 59 K HN 0.716 nan 8.250 nan 0.000 0.513 60 T N -2.426 112.041 114.554 -0.146 0.000 2.907 60 T HA 0.379 4.730 4.350 0.000 0.000 0.290 60 T C -0.046 174.553 174.700 -0.169 0.000 1.066 60 T CA -0.995 61.025 62.100 -0.133 0.000 1.012 60 T CB 1.388 70.218 68.868 -0.063 0.000 1.184 60 T HN -0.054 nan 8.240 nan 0.000 0.522 61 C N 2.170 121.384 119.300 -0.144 0.000 2.601 61 C HA 0.716 5.176 4.460 0.000 0.000 0.409 61 C C 0.690 175.654 174.990 -0.043 0.000 1.293 61 C CA -0.266 58.674 59.018 -0.131 0.000 2.101 61 C CB -0.246 27.451 27.740 -0.072 0.000 2.639 61 C HN 0.928 nan 8.230 nan 0.000 0.592 62 S N 1.789 117.478 115.700 -0.017 0.000 2.568 62 S HA 0.622 5.092 4.470 0.000 0.000 0.293 62 S C -0.825 173.911 174.600 0.226 0.000 1.089 62 S CA -0.793 57.484 58.200 0.129 0.000 0.945 62 S CB 1.625 64.979 63.200 0.256 0.000 1.077 62 S HN 0.752 nan 8.310 nan 0.000 0.485 63 K N 0.974 121.518 120.400 0.240 0.000 2.426 63 K HA 0.690 5.010 4.320 0.000 0.000 0.254 63 K C -1.177 175.506 176.600 0.139 0.000 0.936 63 K CA -0.317 56.100 56.287 0.216 0.000 0.801 63 K CB 1.304 33.872 32.500 0.112 0.000 1.139 63 K HN 0.868 nan 8.250 nan 0.000 0.424 64 S N 1.713 117.473 115.700 0.100 0.000 2.536 64 S HA 0.418 4.888 4.470 0.000 0.000 0.287 64 S C -0.931 173.646 174.600 -0.038 0.000 1.101 64 S CA -0.700 57.425 58.200 -0.125 0.000 0.950 64 S CB 1.769 64.628 63.200 -0.567 0.000 1.056 64 S HN 0.399 nan 8.310 nan 0.000 0.481 65 Q N 0.222 119.995 119.800 -0.046 0.000 2.309 65 Q HA 0.901 5.241 4.340 0.000 0.000 0.264 65 Q C 0.342 176.332 176.000 -0.017 0.000 1.008 65 Q CA -0.410 55.387 55.803 -0.010 0.000 0.853 65 Q CB 1.640 30.377 28.738 -0.001 0.000 1.314 65 Q HN 1.608 nan 8.270 nan 0.000 0.448 66 G N -0.071 108.738 108.800 0.014 0.000 2.706 66 G HA2 0.710 4.670 3.960 0.000 0.000 0.307 66 G HA3 0.710 4.670 3.960 0.000 0.000 0.307 66 G C -1.010 173.926 174.900 0.059 0.000 1.307 66 G CA -0.098 45.020 45.100 0.030 0.000 0.790 66 G HN 1.008 nan 8.290 nan 0.000 0.503 67 S N -1.344 114.409 115.700 0.088 0.000 2.595 67 S HA 0.796 5.266 4.470 0.000 0.000 0.281 67 S C -1.745 172.984 174.600 0.214 0.000 1.117 67 S CA -0.728 57.537 58.200 0.109 0.000 0.873 67 S CB 2.567 65.795 63.200 0.046 0.000 1.108 67 S HN 1.211 nan 8.310 nan 0.000 0.477 68 W N 1.466 122.766 121.300 0.000 0.000 3.216 68 W HA 0.445 5.105 4.660 0.000 0.000 0.335 68 W C 0.413 176.931 176.519 -0.001 0.000 1.077 68 W CA 0.332 57.680 57.345 0.005 0.000 1.252 68 W CB 0.990 30.458 29.460 0.014 0.000 1.312 68 W HN 1.506 nan 8.180 nan 0.000 0.446 69 G N 4.919 113.387 108.800 -0.554 0.000 2.574 69 G HA2 -0.402 3.559 3.960 0.000 0.000 0.286 69 G HA3 -0.402 3.559 3.960 0.000 0.000 0.286 69 G C 0.385 175.204 174.900 -0.135 0.000 1.212 69 G CA 1.021 45.917 45.100 -0.339 0.000 0.979 69 G HN 0.553 nan 8.290 nan 0.000 0.557 70 N N 0.867 119.530 118.700 -0.063 0.000 2.276 70 N HA 0.294 5.034 4.740 0.000 0.000 0.212 70 N C 0.644 176.153 175.510 -0.002 0.000 1.127 70 N CA 0.261 53.292 53.050 -0.032 0.000 0.834 70 N CB 0.453 38.923 38.487 -0.028 0.000 1.014 70 N HN 0.489 nan 8.380 nan 0.000 0.491 71 R N 0.685 121.200 120.500 0.025 0.000 2.514 71 R HA 0.264 4.604 4.340 0.000 0.000 0.301 71 R C -0.573 175.760 176.300 0.055 0.000 0.962 71 R CA -0.530 55.595 56.100 0.043 0.000 0.882 71 R CB 0.960 31.305 30.300 0.076 0.000 1.143 71 R HN 0.068 nan 8.270 nan 0.000 0.452 72 E N 4.294 124.514 120.200 0.033 0.000 2.200 72 E HA 0.206 4.556 4.350 0.000 0.000 0.283 72 E C -0.778 175.846 176.600 0.040 0.000 1.015 72 E CA -0.362 56.059 56.400 0.036 0.000 0.819 72 E CB 0.694 30.407 29.700 0.021 0.000 1.081 72 E HN 0.502 nan 8.360 nan 0.000 0.397 73 I N 4.955 125.561 120.570 0.059 0.000 2.339 73 I HA 0.221 4.391 4.170 0.000 0.000 0.290 73 I C -0.691 175.457 176.117 0.051 0.000 0.994 73 I CA -0.929 60.405 61.300 0.057 0.000 1.191 73 I CB 1.682 39.729 38.000 0.079 0.000 1.343 73 I HN 0.276 nan 8.210 nan 0.000 0.458 74 V N 7.745 127.689 119.914 0.050 0.000 2.384 74 V HA 0.476 4.596 4.120 0.000 0.000 0.287 74 V C 0.003 176.144 176.094 0.079 0.000 1.020 74 V CA -0.441 61.894 62.300 0.059 0.000 0.850 74 V CB 1.742 33.594 31.823 0.049 0.000 0.987 74 V HN 0.483 nan 8.190 nan 0.000 0.436 75 I N 5.777 126.425 120.570 0.131 0.000 2.436 75 I HA 0.491 4.661 4.170 0.000 0.000 0.289 75 I C -1.021 175.228 176.117 0.220 0.000 1.010 75 I CA -0.585 60.821 61.300 0.178 0.000 1.098 75 I CB 2.113 40.275 38.000 0.270 0.000 1.266 75 I HN 0.435 nan 8.210 nan 0.000 0.434 76 I N 5.112 125.723 120.570 0.068 0.000 2.330 76 I HA 0.228 4.398 4.170 0.000 0.000 0.286 76 I C -0.141 175.881 176.117 -0.159 0.000 1.025 76 I CA -0.202 61.105 61.300 0.011 0.000 1.197 76 I CB 0.834 38.851 38.000 0.028 0.000 1.358 76 I HN 0.407 nan 8.210 nan 0.000 0.467 77 D N 4.607 124.795 120.400 -0.352 0.000 2.256 77 D HA 0.392 5.032 4.640 0.000 0.000 0.250 77 D C -0.024 176.053 176.300 -0.372 0.000 1.093 77 D CA -0.037 53.630 54.000 -0.555 0.000 0.882 77 D CB 1.064 41.224 40.800 -1.067 0.000 1.185 77 D HN 0.596 nan 8.370 nan 0.000 0.437 78 T N 0.706 115.025 114.554 -0.391 0.000 2.952 78 T HA 0.712 5.062 4.350 0.000 0.000 0.286 78 T C -2.602 171.718 174.700 -0.634 0.000 1.024 78 T CA -2.101 59.656 62.100 -0.572 0.000 1.029 78 T CB 1.631 70.130 68.868 -0.616 0.000 1.094 78 T HN 0.091 nan 8.240 nan 0.000 0.515 79 P HA 0.240 nan 4.420 nan 0.000 0.272 79 P C 0.428 177.402 177.300 -0.544 0.000 1.230 79 P CA -0.367 62.374 63.100 -0.598 0.000 0.788 79 P CB 0.446 31.806 31.700 -0.567 0.000 0.949 80 D N 1.302 121.419 120.400 -0.472 0.000 2.218 80 D HA -0.125 4.515 4.640 0.000 0.000 0.204 80 D C 1.676 177.431 176.300 -0.908 0.000 0.976 80 D CA 1.434 55.154 54.000 -0.467 0.000 0.853 80 D CB -0.176 40.463 40.800 -0.268 0.000 0.939 80 D HN 0.504 nan 8.370 nan 0.000 0.481 81 M N -1.462 117.398 119.600 -1.234 0.000 2.446 81 M HA -0.062 4.418 4.480 0.000 0.000 0.263 81 M C 1.812 177.861 176.300 -0.418 0.000 1.066 81 M CA 1.212 55.716 55.300 -1.327 0.000 1.087 81 M CB -0.721 31.355 32.600 -0.874 0.000 1.406 81 M HN -0.139 nan 8.290 nan 0.000 0.459 82 F N 1.744 121.418 119.950 -0.461 0.000 2.216 82 F HA -0.153 4.374 4.527 0.000 0.000 0.300 82 F C 2.671 178.366 175.800 -0.176 0.000 1.085 82 F CA 0.976 58.817 58.000 -0.266 0.000 1.326 82 F CB -0.062 38.832 39.000 -0.177 0.000 1.027 82 F HN 0.456 nan 8.300 nan 0.000 0.497 83 S N -1.618 114.093 115.700 0.018 0.000 2.593 83 S HA -0.031 4.439 4.470 0.000 0.000 0.217 83 S C 0.207 174.955 174.600 0.247 0.000 0.966 83 S CA -0.469 57.791 58.200 0.099 0.000 0.914 83 S CB -0.340 62.924 63.200 0.106 0.000 0.776 83 S HN 0.116 nan 8.310 nan 0.000 0.523 84 W N 1.535 122.815 121.300 -0.035 0.000 2.213 84 W HA 0.649 5.309 4.660 0.000 0.000 0.356 84 W C 1.704 178.174 176.519 -0.081 0.000 1.273 84 W CA -1.165 56.146 57.345 -0.056 0.000 1.391 84 W CB 0.506 29.933 29.460 -0.056 0.000 1.187 84 W HN 0.154 nan 8.180 nan 0.000 0.649 85 K N 0.249 120.750 120.400 0.167 0.000 2.116 85 K HA -0.054 4.266 4.320 0.000 0.000 0.203 85 K C 0.470 177.110 176.600 0.066 0.000 1.052 85 K CA 1.287 57.621 56.287 0.079 0.000 0.952 85 K CB -0.722 31.805 32.500 0.044 0.000 0.729 85 K HN 0.499 nan 8.250 nan 0.000 0.446 86 D N -0.755 119.684 120.400 0.065 0.000 2.451 86 D HA 0.377 5.017 4.640 0.000 0.000 0.259 86 D C -0.712 175.505 176.300 -0.139 0.000 1.201 86 D CA -0.202 53.835 54.000 0.061 0.000 1.028 86 D CB 0.718 41.568 40.800 0.084 0.000 1.095 86 D HN 0.447 nan 8.370 nan 0.000 0.539 87 H N -1.778 117.293 119.070 0.001 0.000 2.768 87 H HA 0.506 5.062 4.556 -0.000 0.000 0.371 87 H C -0.517 174.820 175.328 0.014 0.000 1.151 87 H CA -0.580 55.426 56.048 -0.071 0.000 1.165 87 H CB 1.512 31.231 29.762 -0.073 0.000 1.722 87 H HN 0.552 nan 8.280 nan 0.000 0.543 88 C N 0.526 119.875 119.300 0.082 0.000 3.320 88 C HA 0.347 4.807 4.460 0.000 0.000 0.335 88 C C 1.617 176.734 174.990 0.212 0.000 1.430 88 C CA -0.800 58.307 59.018 0.149 0.000 1.271 88 C CB 1.509 29.302 27.740 0.089 0.000 1.609 88 C HN 0.992 nan 8.230 nan 0.000 0.457 89 E N 0.757 121.082 120.200 0.208 0.000 2.070 89 E HA -0.225 4.125 4.350 0.000 0.000 0.197 89 E C 2.121 178.815 176.600 0.157 0.000 1.004 89 E CA 2.242 58.765 56.400 0.205 0.000 0.805 89 E CB -0.209 29.558 29.700 0.111 0.000 0.744 89 E HN 0.856 nan 8.360 nan 0.000 0.451 90 A N 0.994 123.866 122.820 0.088 0.000 1.940 90 A HA -0.189 4.131 4.320 0.000 0.000 0.219 90 A C 2.149 179.752 177.584 0.033 0.000 1.176 90 A CA 1.389 53.456 52.037 0.050 0.000 0.631 90 A CB -0.634 18.381 19.000 0.024 0.000 0.814 90 A HN 0.366 nan 8.150 nan 0.000 0.446 91 L N -1.546 119.663 121.223 -0.022 0.000 2.017 91 L HA -0.132 4.209 4.340 0.000 0.000 0.208 91 L C 2.315 179.114 176.870 -0.118 0.000 1.073 91 L CA 1.939 56.713 54.840 -0.110 0.000 0.745 91 L CB -0.771 41.096 42.059 -0.320 0.000 0.894 91 L HN 0.468 nan 8.230 nan 0.000 0.432 92 Y N -0.412 119.901 120.300 0.021 0.000 2.224 92 Y HA -0.242 4.308 4.550 -0.000 0.000 0.289 92 Y C 2.945 178.847 175.900 0.003 0.000 1.146 92 Y CA 1.707 59.805 58.100 -0.005 0.000 1.182 92 Y CB -0.962 37.493 38.460 -0.009 0.000 0.983 92 Y HN 0.107 nan 8.280 nan 0.000 0.524 93 K N 0.303 120.795 120.400 0.154 0.000 2.057 93 K HA -0.133 4.187 4.320 0.000 0.000 0.207 93 K C 1.831 178.490 176.600 0.100 0.000 1.049 93 K CA 1.669 58.016 56.287 0.101 0.000 0.931 93 K CB -0.356 32.190 32.500 0.076 0.000 0.714 93 K HN 0.320 nan 8.250 nan 0.000 0.440 94 E N 0.247 120.516 120.200 0.115 0.000 2.208 94 E HA -0.011 4.339 4.350 0.000 0.000 0.193 94 E C 2.065 178.843 176.600 0.297 0.000 0.988 94 E CA 0.973 57.467 56.400 0.157 0.000 0.828 94 E CB -0.311 29.460 29.700 0.119 0.000 0.763 94 E HN 0.312 nan 8.360 nan 0.000 0.478 95 V N 1.197 121.249 119.914 0.230 0.000 2.307 95 V HA -0.271 3.850 4.120 0.000 0.000 0.245 95 V C 2.572 178.791 176.094 0.208 0.000 1.045 95 V CA 1.928 64.323 62.300 0.160 0.000 1.024 95 V CB -0.432 31.323 31.823 -0.114 0.000 0.651 95 V HN 0.215 nan 8.190 nan 0.000 0.449 96 Q N 0.513 120.379 119.800 0.111 0.000 2.061 96 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 96 Q C 2.272 178.360 176.000 0.148 0.000 0.984 96 Q CA 1.943 57.796 55.803 0.083 0.000 0.846 96 Q CB -0.306 28.457 28.738 0.042 0.000 0.902 96 Q HN 0.531 nan 8.270 nan 0.000 0.421 97 R N -0.732 119.852 120.500 0.141 0.000 2.081 97 R HA -0.106 4.234 4.340 0.000 0.000 0.235 97 R C 2.698 179.097 176.300 0.165 0.000 1.131 97 R CA 1.176 57.352 56.100 0.126 0.000 0.960 97 R CB -1.018 29.333 30.300 0.085 0.000 0.856 97 R HN 0.441 nan 8.270 nan 0.000 0.436 98 C N 0.242 119.675 119.300 0.222 0.000 2.413 98 C HA -0.170 4.290 4.460 0.000 0.000 0.276 98 C C 2.426 177.570 174.990 0.256 0.000 1.236 98 C CA 0.760 59.928 59.018 0.250 0.000 1.735 98 C CB -1.005 26.971 27.740 0.393 0.000 2.031 98 C HN 0.456 nan 8.230 nan 0.000 0.474 99 Y N 0.984 121.370 120.300 0.143 0.000 2.145 99 Y HA -0.083 4.467 4.550 -0.000 0.000 0.286 99 Y C 2.415 178.425 175.900 0.182 0.000 1.145 99 Y CA 2.076 60.215 58.100 0.064 0.000 1.148 99 Y CB -0.436 37.903 38.460 -0.203 0.000 0.981 99 Y HN 0.284 nan 8.280 nan 0.000 0.507 100 L N -0.862 120.519 121.223 0.263 0.000 2.046 100 L HA -0.254 4.086 4.340 0.000 0.000 0.208 100 L C 2.160 179.125 176.870 0.159 0.000 1.077 100 L CA 1.240 56.191 54.840 0.185 0.000 0.747 100 L CB -0.639 41.495 42.059 0.126 0.000 0.896 100 L HN 0.249 nan 8.230 nan 0.000 0.432 101 L N -0.792 120.520 121.223 0.148 0.000 2.217 101 L HA -0.107 4.233 4.340 0.000 0.000 0.211 101 L C 2.389 179.322 176.870 0.106 0.000 1.107 101 L CA 1.246 56.153 54.840 0.112 0.000 0.783 101 L CB -0.360 41.758 42.059 0.099 0.000 0.919 101 L HN 0.357 nan 8.230 nan 0.000 0.442 102 S N -0.990 114.800 115.700 0.150 0.000 2.540 102 S HA 0.322 4.792 4.470 0.000 0.000 0.218 102 S C 0.944 175.561 174.600 0.029 0.000 0.977 102 S CA -0.168 58.088 58.200 0.093 0.000 0.918 102 S CB 0.005 63.272 63.200 0.112 0.000 0.806 102 S HN 0.161 nan 8.310 nan 0.000 0.496 103 A N 3.588 126.502 122.820 0.156 0.000 2.531 103 A HA 0.412 4.732 4.320 0.000 0.000 0.236 103 A C -0.780 176.735 177.584 -0.115 0.000 1.062 103 A CA -0.951 51.143 52.037 0.095 0.000 0.760 103 A CB -0.016 19.108 19.000 0.207 0.000 0.995 103 A HN 0.396 nan 8.150 nan 0.000 0.501 104 P HA 0.218 nan 4.420 nan 0.000 0.249 104 P C 0.432 177.325 177.300 -0.677 0.000 1.241 104 P CA 1.115 64.036 63.100 -0.299 0.000 0.781 104 P CB -0.023 31.518 31.700 -0.265 0.000 1.088 105 G N 0.488 108.716 108.800 -0.952 0.000 2.337 105 G HA2 0.165 4.125 3.960 0.000 0.000 0.310 105 G HA3 0.165 4.125 3.960 0.000 0.000 0.310 105 G C -3.643 170.873 174.900 -0.641 0.000 1.534 105 G CA -0.902 43.495 45.100 -1.172 0.000 0.982 105 G HN -0.241 nan 8.290 nan 0.000 0.672 106 P HA 0.338 nan 4.420 nan 0.000 0.282 106 P C 0.032 177.210 177.300 -0.203 0.000 1.249 106 P CA -0.098 62.855 63.100 -0.246 0.000 0.806 106 P CB 1.286 32.855 31.700 -0.217 0.000 0.984 107 H N 0.165 119.240 119.070 0.009 0.000 2.436 107 H HA 0.179 4.735 4.556 0.000 0.000 0.294 107 H C 0.669 176.096 175.328 0.165 0.000 1.048 107 H CA 0.924 57.045 56.048 0.121 0.000 1.353 107 H CB 0.343 30.158 29.762 0.089 0.000 1.414 107 H HN 0.134 nan 8.280 nan 0.000 0.536 108 V N 0.366 120.365 119.914 0.141 0.000 2.932 108 V HA 0.371 4.491 4.120 0.000 0.000 0.307 108 V C -1.833 174.225 176.094 -0.059 0.000 1.147 108 V CA -1.009 61.324 62.300 0.055 0.000 0.951 108 V CB 1.922 33.766 31.823 0.035 0.000 1.031 108 V HN 0.055 nan 8.190 nan 0.000 0.426 109 L N 6.513 127.673 121.223 -0.105 0.000 2.298 109 L HA 0.572 4.912 4.340 0.000 0.000 0.284 109 L C -0.369 176.423 176.870 -0.130 0.000 1.013 109 L CA -0.099 54.638 54.840 -0.171 0.000 0.824 109 L CB 1.619 43.526 42.059 -0.253 0.000 1.221 109 L HN 0.516 nan 8.230 nan 0.000 0.418 110 L N 4.576 125.718 121.223 -0.136 0.000 2.255 110 L HA 0.331 4.671 4.340 0.000 0.000 0.289 110 L C -0.545 176.241 176.870 -0.140 0.000 1.046 110 L CA -0.671 54.082 54.840 -0.145 0.000 0.816 110 L CB 1.302 43.253 42.059 -0.179 0.000 1.197 110 L HN 0.439 nan 8.230 nan 0.000 0.427 111 L N 6.237 127.382 121.223 -0.130 0.000 2.282 111 L HA 0.286 4.626 4.340 0.000 0.000 0.287 111 L C -0.260 176.511 176.870 -0.165 0.000 1.075 111 L CA -0.003 54.769 54.840 -0.113 0.000 0.839 111 L CB 1.070 43.082 42.059 -0.078 0.000 1.219 111 L HN 0.190 nan 8.230 nan 0.000 0.434 112 V N 4.632 124.454 119.914 -0.152 0.000 2.432 112 V HA 0.432 4.552 4.120 0.000 0.000 0.271 112 V C 0.577 176.588 176.094 -0.139 0.000 1.046 112 V CA -0.167 62.032 62.300 -0.169 0.000 0.945 112 V CB 0.880 32.610 31.823 -0.155 0.000 0.992 112 V HN 0.845 nan 8.190 nan 0.000 0.471 113 T N 4.009 118.452 114.554 -0.185 0.000 2.906 113 T HA 0.337 4.687 4.350 0.000 0.000 0.295 113 T C -0.749 173.933 174.700 -0.029 0.000 1.061 113 T CA -0.488 61.542 62.100 -0.116 0.000 1.000 113 T CB 1.816 70.601 68.868 -0.138 0.000 1.103 113 T HN 0.745 nan 8.240 nan 0.000 0.486 114 Q N 3.047 122.888 119.800 0.069 0.000 2.337 114 Q HA 0.314 4.654 4.340 0.000 0.000 0.255 114 Q C -0.467 175.678 176.000 0.243 0.000 0.997 114 Q CA -0.784 55.101 55.803 0.137 0.000 0.925 114 Q CB 0.631 29.427 28.738 0.098 0.000 1.212 114 Q HN 0.569 nan 8.270 nan 0.000 0.436 115 L N 4.702 126.125 121.223 0.334 0.000 2.700 115 L HA 0.015 4.355 4.340 0.000 0.000 0.276 115 L C 1.020 178.014 176.870 0.207 0.000 1.200 115 L CA 2.280 57.330 54.840 0.349 0.000 0.951 115 L CB -0.343 41.886 42.059 0.284 0.000 1.226 115 L HN 0.910 nan 8.230 nan 0.000 0.489 116 G N 2.327 111.240 108.800 0.187 0.000 2.175 116 G HA2 -0.177 3.784 3.960 0.000 0.000 0.244 116 G HA3 -0.177 3.784 3.960 0.000 0.000 0.244 116 G C 0.393 175.374 174.900 0.135 0.000 0.982 116 G CA 0.427 45.602 45.100 0.126 0.000 0.641 116 G HN 1.283 nan 8.290 nan 0.000 0.527 117 R N -1.059 119.544 120.500 0.172 0.000 2.701 117 R HA 0.645 4.985 4.340 0.000 0.000 0.281 117 R C -0.377 176.012 176.300 0.149 0.000 1.367 117 R CA 0.103 56.282 56.100 0.132 0.000 1.510 117 R CB -0.210 30.144 30.300 0.089 0.000 1.306 117 R HN 0.947 nan 8.270 nan 0.000 0.682 118 Y N 2.296 122.646 120.300 0.083 0.000 2.504 118 Y HA 0.429 4.979 4.550 -0.000 0.000 0.351 118 Y C 0.841 176.770 175.900 0.048 0.000 0.988 118 Y CA 0.465 58.607 58.100 0.070 0.000 1.239 118 Y CB 0.973 39.496 38.460 0.104 0.000 1.128 118 Y HN 0.558 nan 8.280 nan 0.000 0.525 119 T N 0.119 114.490 114.554 -0.304 0.000 2.870 119 T HA 0.495 4.845 4.350 0.000 0.000 0.277 119 T C 1.454 175.974 174.700 -0.299 0.000 1.000 119 T CA -0.204 61.776 62.100 -0.199 0.000 0.982 119 T CB 0.937 69.743 68.868 -0.102 0.000 1.249 119 T HN 0.583 nan 8.240 nan 0.000 0.589 120 S N -0.391 115.221 115.700 -0.146 0.000 2.419 120 S HA -0.153 4.317 4.470 0.000 0.000 0.235 120 S C 2.020 176.549 174.600 -0.118 0.000 1.019 120 S CA 1.714 59.850 58.200 -0.107 0.000 0.982 120 S CB -0.945 62.224 63.200 -0.052 0.000 0.789 120 S HN 0.774 nan 8.310 nan 0.000 0.490 121 Q N 0.367 120.093 119.800 -0.123 0.000 2.119 121 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 121 Q C 1.286 177.216 176.000 -0.116 0.000 0.972 121 Q CA 1.324 57.079 55.803 -0.080 0.000 0.847 121 Q CB -0.090 28.618 28.738 -0.051 0.000 0.903 121 Q HN 0.681 nan 8.270 nan 0.000 0.433 122 D N 0.613 120.849 120.400 -0.273 0.000 2.149 122 D HA -0.134 4.506 4.640 0.000 0.000 0.201 122 D C 1.875 178.003 176.300 -0.287 0.000 0.972 122 D CA 0.899 54.684 54.000 -0.358 0.000 0.835 122 D CB 0.042 40.398 40.800 -0.741 0.000 0.966 122 D HN 0.339 nan 8.370 nan 0.000 0.476 123 Q N 0.521 120.120 119.800 -0.335 0.000 2.061 123 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 123 Q C 2.186 178.184 176.000 -0.003 0.000 0.984 123 Q CA 1.262 57.030 55.803 -0.059 0.000 0.846 123 Q CB -0.101 28.622 28.738 -0.025 0.000 0.902 123 Q HN 0.112 nan 8.270 nan 0.000 0.421 124 Q N 0.714 120.500 119.800 -0.023 0.000 2.061 124 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 124 Q C 1.903 177.920 176.000 0.028 0.000 0.984 124 Q CA 1.932 57.743 55.803 0.013 0.000 0.846 124 Q CB -0.458 28.293 28.738 0.021 0.000 0.902 124 Q HN 0.369 nan 8.270 nan 0.000 0.421 125 A N 0.350 123.183 122.820 0.022 0.000 1.908 125 A HA -0.111 4.209 4.320 0.000 0.000 0.218 125 A C 2.312 179.927 177.584 0.052 0.000 1.181 125 A CA 2.144 54.205 52.037 0.040 0.000 0.627 125 A CB -1.295 17.719 19.000 0.023 0.000 0.818 125 A HN 0.554 nan 8.150 nan 0.000 0.445 126 A N -1.128 121.725 122.820 0.055 0.000 1.877 126 A HA -0.202 4.118 4.320 0.000 0.000 0.216 126 A C 2.161 179.784 177.584 0.065 0.000 1.186 126 A CA 2.162 54.242 52.037 0.072 0.000 0.620 126 A CB -0.581 18.487 19.000 0.114 0.000 0.822 126 A HN 0.520 nan 8.150 nan 0.000 0.443 127 Q N -0.190 119.645 119.800 0.057 0.000 2.135 127 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 127 Q C 2.098 178.123 176.000 0.041 0.000 0.981 127 Q CA 1.717 57.549 55.803 0.049 0.000 0.856 127 Q CB -0.236 28.527 28.738 0.043 0.000 0.902 127 Q HN 0.543 nan 8.270 nan 0.000 0.425 128 R N -0.575 119.945 120.500 0.033 0.000 2.148 128 R HA -0.018 4.322 4.340 0.000 0.000 0.227 128 R C 2.203 178.519 176.300 0.027 0.000 1.103 128 R CA 1.038 57.136 56.100 -0.002 0.000 0.983 128 R CB -0.755 29.524 30.300 -0.034 0.000 0.874 128 R HN 0.244 nan 8.270 nan 0.000 0.451 129 V N 1.653 121.632 119.914 0.109 0.000 2.295 129 V HA -0.252 3.868 4.120 0.000 0.000 0.246 129 V C 2.288 178.510 176.094 0.214 0.000 1.049 129 V CA 1.762 64.204 62.300 0.236 0.000 1.024 129 V CB -0.403 31.508 31.823 0.148 0.000 0.648 129 V HN 0.301 nan 8.190 nan 0.000 0.447 130 K N -0.152 120.315 120.400 0.111 0.000 2.057 130 K HA -0.175 4.145 4.320 0.000 0.000 0.206 130 K C 2.163 178.807 176.600 0.074 0.000 1.050 130 K CA 1.662 58.004 56.287 0.092 0.000 0.935 130 K CB -0.165 32.372 32.500 0.063 0.000 0.715 130 K HN 0.575 nan 8.250 nan 0.000 0.439 131 E N 0.580 120.799 120.200 0.031 0.000 2.076 131 E HA -0.087 4.263 4.350 0.000 0.000 0.190 131 E C 2.029 178.586 176.600 -0.071 0.000 0.979 131 E CA 0.796 57.191 56.400 -0.008 0.000 0.807 131 E CB 0.024 29.717 29.700 -0.012 0.000 0.761 131 E HN 0.241 nan 8.360 nan 0.000 0.454 132 I N -0.247 120.217 120.570 -0.176 0.000 2.333 132 I HA -0.173 3.997 4.170 0.000 0.000 0.246 132 I C 1.380 177.251 176.117 -0.410 0.000 1.106 132 I CA 1.070 62.105 61.300 -0.442 0.000 1.411 132 I CB 0.087 37.584 38.000 -0.837 0.000 1.082 132 I HN 0.034 nan 8.210 nan 0.000 0.420 133 F N 0.411 120.443 119.950 0.136 0.000 2.704 133 F HA 0.455 4.982 4.527 0.000 0.000 0.304 133 F C 1.070 177.051 175.800 0.301 0.000 1.094 133 F CA 0.137 58.291 58.000 0.256 0.000 1.275 133 F CB 0.136 39.246 39.000 0.182 0.000 1.073 133 F HN 0.037 nan 8.300 nan 0.000 0.586 134 G N 0.524 109.505 108.800 0.302 0.000 2.697 134 G HA2 0.136 4.096 3.960 0.000 0.000 0.686 134 G HA3 0.136 4.096 3.960 0.000 0.000 0.686 134 G C 0.412 175.424 174.900 0.187 0.000 1.179 134 G CA -0.271 44.980 45.100 0.252 0.000 0.765 134 G HN 0.250 nan 8.290 nan 0.000 0.649 135 E N 0.252 120.532 120.200 0.134 0.000 2.097 135 E HA -0.214 4.136 4.350 0.000 0.000 0.196 135 E C 1.962 178.611 176.600 0.080 0.000 1.000 135 E CA 2.317 58.771 56.400 0.091 0.000 0.804 135 E CB -0.557 29.189 29.700 0.076 0.000 0.740 135 E HN 0.714 nan 8.360 nan 0.000 0.454 136 D N -0.348 120.134 120.400 0.137 0.000 2.351 136 D HA 0.076 4.716 4.640 0.000 0.000 0.216 136 D C 2.062 178.341 176.300 -0.036 0.000 0.968 136 D CA 1.015 55.104 54.000 0.149 0.000 0.899 136 D CB -0.324 40.662 40.800 0.310 0.000 0.907 136 D HN 0.527 nan 8.370 nan 0.000 0.514 137 A N 0.681 123.342 122.820 -0.265 0.000 1.978 137 A HA -0.188 4.132 4.320 0.000 0.000 0.220 137 A C 2.055 179.448 177.584 -0.318 0.000 1.170 137 A CA 1.033 52.644 52.037 -0.709 0.000 0.636 137 A CB -0.370 18.390 19.000 -0.399 0.000 0.810 137 A HN 0.114 nan 8.150 nan 0.000 0.448 138 M N -0.490 119.035 119.600 -0.125 0.000 2.267 138 M HA -0.132 4.348 4.480 0.000 0.000 0.263 138 M C 2.148 178.414 176.300 -0.058 0.000 1.063 138 M CA 1.325 56.586 55.300 -0.065 0.000 1.090 138 M CB -1.820 30.767 32.600 -0.021 0.000 1.392 138 M HN 0.488 nan 8.290 nan 0.000 0.422 139 G N -1.322 107.453 108.800 -0.042 0.000 2.498 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 139 G C 1.262 176.076 174.900 -0.142 0.000 1.119 139 G CA 0.500 45.575 45.100 -0.041 0.000 0.766 139 G HN 0.576 nan 8.290 nan 0.000 0.552 140 H N -0.582 118.397 119.070 -0.152 0.000 2.674 140 H HA 0.148 4.704 4.556 -0.000 0.000 0.274 140 H C -0.020 175.224 175.328 -0.139 0.000 1.121 140 H CA -0.004 55.966 56.048 -0.129 0.000 1.132 140 H CB 0.863 30.530 29.762 -0.158 0.000 1.606 140 H HN 0.127 nan 8.280 nan 0.000 0.558 141 T N 2.229 116.749 114.554 -0.057 0.000 2.837 141 T HA 0.443 4.793 4.350 0.000 0.000 0.285 141 T C 0.447 175.112 174.700 -0.060 0.000 0.984 141 T CA -0.249 61.807 62.100 -0.072 0.000 1.049 141 T CB 1.615 70.437 68.868 -0.077 0.000 0.947 141 T HN 0.099 nan 8.240 nan 0.000 0.472 142 I N 2.527 123.058 120.570 -0.066 0.000 2.465 142 I HA 0.377 4.547 4.170 0.000 0.000 0.291 142 I C -0.460 175.609 176.117 -0.079 0.000 1.014 142 I CA -1.215 60.053 61.300 -0.054 0.000 1.093 142 I CB 2.106 40.075 38.000 -0.051 0.000 1.267 142 I HN 0.282 nan 8.210 nan 0.000 0.431 143 V N 6.621 126.497 119.914 -0.063 0.000 2.406 143 V HA 0.271 4.391 4.120 0.000 0.000 0.272 143 V C -0.158 175.827 176.094 -0.183 0.000 1.043 143 V CA -0.504 61.696 62.300 -0.167 0.000 0.915 143 V CB 1.311 33.017 31.823 -0.194 0.000 0.988 143 V HN 0.390 nan 8.190 nan 0.000 0.466 144 L N 5.922 126.975 121.223 -0.284 0.000 2.282 144 L HA 0.587 4.927 4.340 0.000 0.000 0.288 144 L C -0.808 175.897 176.870 -0.274 0.000 1.033 144 L CA 0.171 54.897 54.840 -0.190 0.000 0.807 144 L CB 0.964 42.873 42.059 -0.250 0.000 1.209 144 L HN 0.490 nan 8.230 nan 0.000 0.423 145 F N 3.144 123.138 119.950 0.073 0.000 2.308 145 F HA 0.351 4.878 4.527 -0.000 0.000 0.370 145 F C 0.685 176.607 175.800 0.203 0.000 1.100 145 F CA -0.690 57.382 58.000 0.120 0.000 1.108 145 F CB 1.112 40.176 39.000 0.108 0.000 1.293 145 F HN 0.486 nan 8.300 nan 0.000 0.478 146 T N 0.883 115.590 114.554 0.255 0.000 2.910 146 T HA 0.484 4.834 4.350 0.000 0.000 0.293 146 T C -0.358 174.498 174.700 0.259 0.000 1.015 146 T CA -0.390 61.838 62.100 0.214 0.000 1.094 146 T CB 1.157 70.089 68.868 0.106 0.000 0.968 146 T HN 0.735 nan 8.240 nan 0.000 0.521 156 L N 1.153 122.304 121.223 -0.120 0.000 2.072 156 L HA 0.309 4.649 4.340 0.000 0.000 0.205 156 L C 2.696 179.462 176.870 -0.172 0.000 1.079 156 L CA 2.409 57.153 54.840 -0.160 0.000 0.752 156 L CB -1.609 40.379 42.059 -0.119 0.000 0.906 156 L HN 0.558 nan 8.230 nan 0.000 0.436 157 M N 0.449 119.977 119.600 -0.121 0.000 2.213 157 M HA -0.117 4.363 4.480 0.000 0.000 0.263 157 M C 2.230 178.469 176.300 -0.103 0.000 1.062 157 M CA 1.710 56.945 55.300 -0.108 0.000 1.105 157 M CB -1.751 30.806 32.600 -0.072 0.000 1.385 157 M HN 0.731 nan 8.290 nan 0.000 0.417 158 D N -1.407 118.938 120.400 -0.093 0.000 2.117 158 D HA -0.155 4.485 4.640 0.000 0.000 0.197 158 D C 2.069 178.315 176.300 -0.091 0.000 0.987 158 D CA 2.022 55.974 54.000 -0.079 0.000 0.829 158 D CB -1.247 39.512 40.800 -0.068 0.000 0.961 158 D HN 0.544 nan 8.370 nan 0.000 0.460 159 Y N -0.991 119.238 120.300 -0.119 0.000 2.314 159 Y HA 0.266 4.816 4.550 0.000 0.000 0.293 159 Y C 3.287 179.099 175.900 -0.146 0.000 1.129 159 Y CA 2.901 60.925 58.100 -0.125 0.000 1.201 159 Y CB -1.153 37.217 38.460 -0.150 0.000 0.999 159 Y HN 0.635 nan 8.280 nan 0.000 0.541 160 M N -0.835 118.654 119.600 -0.185 0.000 2.099 160 M HA -0.104 4.376 4.480 0.000 0.000 0.262 160 M C 2.211 178.439 176.300 -0.119 0.000 1.067 160 M CA 2.785 57.968 55.300 -0.194 0.000 1.124 160 M CB -2.237 30.233 32.600 -0.217 0.000 1.353 160 M HN 0.893 nan 8.290 nan 0.000 0.410 161 H N -0.637 118.377 119.070 -0.093 0.000 2.462 161 H HA -0.110 4.446 4.556 0.000 0.000 0.292 161 H C 1.910 177.207 175.328 -0.052 0.000 1.049 161 H CA 1.663 57.672 56.048 -0.064 0.000 1.334 161 H CB -0.409 29.320 29.762 -0.055 0.000 1.404 161 H HN 0.744 nan 8.280 nan 0.000 0.544 162 D N 0.187 120.553 120.400 -0.057 0.000 2.234 162 D HA 0.055 4.695 4.640 0.000 0.000 0.205 162 D C 1.261 177.541 176.300 -0.034 0.000 0.962 162 D CA 0.880 54.855 54.000 -0.041 0.000 0.855 162 D CB -0.481 40.295 40.800 -0.041 0.000 0.951 162 D HN 0.714 nan 8.370 nan 0.000 0.500 163 S N 0.363 116.036 115.700 -0.044 0.000 2.533 163 S HA 0.348 4.818 4.470 0.000 0.000 0.282 163 S C 0.662 175.251 174.600 -0.019 0.000 1.304 163 S CA 0.507 58.690 58.200 -0.029 0.000 1.063 163 S CB 0.194 63.366 63.200 -0.046 0.000 0.881 163 S HN 0.264 nan 8.310 nan 0.000 0.493 164 D N 1.893 122.293 120.400 -0.001 0.000 2.538 164 D HA 0.247 4.887 4.640 0.000 0.000 0.231 164 D C 0.184 176.493 176.300 0.016 0.000 1.229 164 D CA -0.459 53.543 54.000 0.004 0.000 0.828 164 D CB -0.165 40.638 40.800 0.006 0.000 1.035 164 D HN 0.533 nan 8.370 nan 0.000 0.495 165 N N 0.523 119.236 118.700 0.022 0.000 2.415 165 N HA 0.271 5.011 4.740 0.000 0.000 0.246 165 N C 1.511 177.035 175.510 0.024 0.000 1.078 165 N CA 0.542 53.620 53.050 0.047 0.000 0.942 165 N CB 1.281 39.821 38.487 0.088 0.000 1.140 165 N HN 0.339 nan 8.380 nan 0.000 0.501 166 K N 3.207 123.627 120.400 0.032 0.000 2.097 166 K HA -0.081 4.239 4.320 0.000 0.000 0.206 166 K C 1.955 178.570 176.600 0.026 0.000 1.049 166 K CA 1.668 57.968 56.287 0.022 0.000 0.933 166 K CB -1.022 31.494 32.500 0.027 0.000 0.717 166 K HN 0.683 nan 8.250 nan 0.000 0.442 167 A N 0.615 123.477 122.820 0.070 0.000 1.902 167 A HA 0.047 4.367 4.320 0.000 0.000 0.217 167 A C 2.395 179.981 177.584 0.003 0.000 1.181 167 A CA 1.733 53.841 52.037 0.118 0.000 0.623 167 A CB -0.423 18.733 19.000 0.260 0.000 0.818 167 A HN 0.559 nan 8.150 nan 0.000 0.443 168 L N -0.040 121.073 121.223 -0.184 0.000 2.046 168 L HA -0.072 4.268 4.340 0.000 0.000 0.208 168 L C 2.773 179.498 176.870 -0.241 0.000 1.077 168 L CA 2.680 57.181 54.840 -0.565 0.000 0.747 168 L CB -0.963 40.797 42.059 -0.498 0.000 0.896 168 L HN 0.427 nan 8.230 nan 0.000 0.432 169 S N -0.285 115.347 115.700 -0.114 0.000 2.382 169 S HA -0.193 4.277 4.470 0.000 0.000 0.228 169 S C 2.243 176.817 174.600 -0.044 0.000 1.027 169 S CA 2.248 60.410 58.200 -0.062 0.000 0.991 169 S CB -0.783 62.394 63.200 -0.038 0.000 0.823 169 S HN 0.500 nan 8.310 nan 0.000 0.469 170 K N 0.672 121.053 120.400 -0.031 0.000 2.097 170 K HA 0.169 4.489 4.320 0.000 0.000 0.206 170 K C 2.120 178.714 176.600 -0.009 0.000 1.049 170 K CA 1.653 57.936 56.287 -0.007 0.000 0.933 170 K CB -1.278 31.232 32.500 0.017 0.000 0.717 170 K HN 0.515 nan 8.250 nan 0.000 0.442 171 L N 0.315 121.518 121.223 -0.033 0.000 2.027 171 L HA -0.033 4.307 4.340 0.000 0.000 0.206 171 L C 2.463 179.319 176.870 -0.024 0.000 1.074 171 L CA 1.451 56.276 54.840 -0.025 0.000 0.745 171 L CB -0.190 41.835 42.059 -0.056 0.000 0.898 171 L HN 0.160 nan 8.230 nan 0.000 0.433 172 V N 0.291 120.186 119.914 -0.032 0.000 2.343 172 V HA -0.279 3.841 4.120 0.000 0.000 0.247 172 V C 2.814 178.907 176.094 -0.003 0.000 1.051 172 V CA 1.626 63.928 62.300 0.003 0.000 1.036 172 V CB -1.381 30.453 31.823 0.019 0.000 0.654 172 V HN 0.613 nan 8.190 nan 0.000 0.451 173 A N -0.037 122.777 122.820 -0.010 0.000 1.930 173 A HA -0.065 4.255 4.320 0.000 0.000 0.217 173 A C 2.387 179.969 177.584 -0.004 0.000 1.175 173 A CA 1.877 53.910 52.037 -0.007 0.000 0.627 173 A CB -0.677 18.320 19.000 -0.006 0.000 0.815 173 A HN 0.569 nan 8.150 nan 0.000 0.443 174 A N -1.480 121.338 122.820 -0.002 0.000 2.015 174 A HA -0.085 4.235 4.320 0.000 0.000 0.219 174 A C 1.732 179.311 177.584 -0.007 0.000 1.163 174 A CA 1.462 53.500 52.037 0.001 0.000 0.646 174 A CB -0.847 18.158 19.000 0.008 0.000 0.806 174 A HN 0.583 nan 8.150 nan 0.000 0.448 175 C N -0.318 118.977 119.300 -0.010 0.000 2.525 175 C HA 0.485 4.945 4.460 0.000 0.000 0.313 175 C C 1.759 176.738 174.990 -0.017 0.000 1.311 175 C CA -0.324 58.684 59.018 -0.018 0.000 1.725 175 C CB -1.458 26.273 27.740 -0.016 0.000 1.926 175 C HN 0.947 nan 8.230 nan 0.000 0.595 176 G N 1.005 109.797 108.800 -0.014 0.000 2.321 176 G HA2 -0.028 3.932 3.960 0.000 0.000 0.287 176 G HA3 -0.028 3.932 3.960 0.000 0.000 0.287 176 G C 1.037 175.931 174.900 -0.009 0.000 1.018 176 G CA 0.606 45.697 45.100 -0.014 0.000 0.855 176 G HN 1.557 nan 8.290 nan 0.000 0.507 177 G N -1.467 107.332 108.800 -0.001 0.000 2.155 177 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 177 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 177 G C 0.479 175.389 174.900 0.016 0.000 0.983 177 G CA 0.768 45.871 45.100 0.006 0.000 0.676 177 G HN 1.076 nan 8.290 nan 0.000 0.528 178 R N 0.474 120.983 120.500 0.014 0.000 2.429 178 R HA 0.476 4.816 4.340 0.000 0.000 0.302 178 R C 0.754 177.085 176.300 0.052 0.000 1.268 178 R CA 0.320 56.431 56.100 0.018 0.000 1.090 178 R CB -0.133 30.163 30.300 -0.008 0.000 1.102 178 R HN 0.683 nan 8.270 nan 0.000 0.522 179 I N -1.933 118.690 120.570 0.088 0.000 2.785 179 I HA 0.657 4.827 4.170 0.000 0.000 0.302 179 I C -0.816 175.401 176.117 0.166 0.000 1.069 179 I CA -1.044 60.370 61.300 0.190 0.000 1.045 179 I CB 2.355 40.512 38.000 0.262 0.000 1.236 179 I HN 0.378 nan 8.210 nan 0.000 0.429 180 C N 4.411 123.861 119.300 0.250 0.000 2.811 180 C HA 0.852 5.312 4.460 0.000 0.000 0.352 180 C C 0.150 175.340 174.990 0.333 0.000 1.098 180 C CA -0.007 59.142 59.018 0.219 0.000 1.295 180 C CB 0.799 28.631 27.740 0.154 0.000 1.758 180 C HN 1.152 nan 8.230 nan 0.000 0.488 181 A N 3.996 126.999 122.820 0.305 0.000 2.302 181 A HA 0.887 5.207 4.320 0.000 0.000 0.285 181 A C -1.135 176.744 177.584 0.491 0.000 1.105 181 A CA -0.092 52.178 52.037 0.389 0.000 0.816 181 A CB 0.463 19.610 19.000 0.245 0.000 1.067 181 A HN 0.905 nan 8.150 nan 0.000 0.489 182 F N 0.798 120.886 119.950 0.230 0.000 2.596 182 F HA 0.401 4.928 4.527 0.000 0.000 0.311 182 F C -0.455 175.168 175.800 -0.294 0.000 1.116 182 F CA -0.623 57.389 58.000 0.019 0.000 0.957 182 F CB 2.182 41.183 39.000 0.001 0.000 1.250 182 F HN 0.606 nan 8.300 nan 0.000 0.444 183 N N 3.235 121.693 118.700 -0.403 0.000 2.476 183 N HA 0.250 4.990 4.740 0.000 0.000 0.257 183 N C -0.096 175.286 175.510 -0.214 0.000 0.970 183 N CA -0.257 52.502 53.050 -0.484 0.000 0.938 183 N CB 0.580 38.801 38.487 -0.444 0.000 1.144 183 N HN 0.464 nan 8.380 nan 0.000 0.500 184 N N 2.426 121.086 118.700 -0.066 0.000 2.515 184 N HA -0.041 4.699 4.740 0.000 0.000 0.185 184 N C 1.389 176.892 175.510 -0.011 0.000 1.109 184 N CA 0.530 53.597 53.050 0.029 0.000 0.903 184 N CB 0.134 38.670 38.487 0.083 0.000 0.969 184 N HN 0.708 nan 8.380 nan 0.000 0.450 185 R N 0.622 121.093 120.500 -0.047 0.000 2.280 185 R HA 0.468 4.808 4.340 0.000 0.000 0.195 185 R C 0.972 177.246 176.300 -0.043 0.000 0.935 185 R CA 0.585 56.666 56.100 -0.031 0.000 1.033 185 R CB -0.790 29.496 30.300 -0.023 0.000 0.964 185 R HN 0.229 nan 8.270 nan 0.000 0.489 186 A N 0.911 123.682 122.820 -0.082 0.000 2.540 186 A HA 0.501 4.821 4.320 0.000 0.000 0.239 186 A C 0.492 178.040 177.584 -0.059 0.000 1.061 186 A CA 0.611 52.596 52.037 -0.085 0.000 0.758 186 A CB -0.333 18.577 19.000 -0.149 0.000 0.991 186 A HN 0.913 nan 8.150 nan 0.000 0.502 187 E N 0.902 121.080 120.200 -0.036 0.000 2.312 187 E HA 0.661 5.011 4.350 0.000 0.000 0.267 187 E C 0.899 177.493 176.600 -0.010 0.000 0.894 187 E CA 0.062 56.451 56.400 -0.017 0.000 0.773 187 E CB 0.923 30.618 29.700 -0.008 0.000 1.241 187 E HN 2.616 nan 8.360 nan 0.000 0.432 188 G N 0.214 109.015 108.800 0.003 0.000 2.602 188 G HA2 -0.133 3.827 3.960 0.000 0.000 0.310 188 G HA3 -0.133 3.827 3.960 0.000 0.000 0.310 188 G C 1.909 176.819 174.900 0.017 0.000 1.183 188 G CA 2.615 47.722 45.100 0.011 0.000 0.979 188 G HN 2.053 nan 8.290 nan 0.000 0.545 189 S N 0.056 115.764 115.700 0.013 0.000 2.353 189 S HA -0.055 4.415 4.470 0.000 0.000 0.222 189 S C 2.591 177.198 174.600 0.012 0.000 1.035 189 S CA 3.305 61.516 58.200 0.018 0.000 1.025 189 S CB -1.358 61.849 63.200 0.011 0.000 0.902 189 S HN 2.196 nan 8.310 nan 0.000 0.440 190 N N 0.270 118.966 118.700 -0.007 0.000 2.223 190 N HA 0.021 4.761 4.740 0.000 0.000 0.185 190 N C 2.245 177.714 175.510 -0.068 0.000 1.016 190 N CA 2.527 55.559 53.050 -0.030 0.000 0.863 190 N CB -1.395 37.073 38.487 -0.031 0.000 0.983 190 N HN 0.913 nan 8.380 nan 0.000 0.429 191 Q N -0.910 118.854 119.800 -0.061 0.000 2.046 191 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 191 Q C 2.258 178.227 176.000 -0.052 0.000 0.975 191 Q CA 2.194 57.940 55.803 -0.095 0.000 0.836 191 Q CB -1.891 26.821 28.738 -0.043 0.000 0.896 191 Q HN 0.916 nan 8.270 nan 0.000 0.428 192 D N 1.184 121.615 120.400 0.052 0.000 2.144 192 D HA -0.201 4.439 4.640 0.000 0.000 0.199 192 D C 1.791 178.185 176.300 0.156 0.000 0.984 192 D CA 1.232 55.346 54.000 0.190 0.000 0.834 192 D CB -0.546 40.369 40.800 0.193 0.000 0.955 192 D HN 0.610 nan 8.370 nan 0.000 0.465 193 D N 0.225 120.657 120.400 0.053 0.000 2.117 193 D HA -0.146 4.494 4.640 0.000 0.000 0.198 193 D C 2.608 178.890 176.300 -0.031 0.000 0.982 193 D CA 1.625 55.643 54.000 0.031 0.000 0.828 193 D CB -0.414 40.392 40.800 0.010 0.000 0.967 193 D HN 0.816 nan 8.370 nan 0.000 0.464 194 Q N 0.505 120.221 119.800 -0.138 0.000 2.230 194 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 194 Q C 2.076 177.967 176.000 -0.182 0.000 0.963 194 Q CA 0.887 56.547 55.803 -0.239 0.000 0.866 194 Q CB -0.224 28.181 28.738 -0.555 0.000 0.931 194 Q HN 0.077 nan 8.270 nan 0.000 0.452 195 V N 1.546 121.328 119.914 -0.220 0.000 2.379 195 V HA -0.228 3.892 4.120 0.000 0.000 0.245 195 V C 2.857 178.679 176.094 -0.453 0.000 1.044 195 V CA 2.362 64.475 62.300 -0.312 0.000 1.036 195 V CB -1.061 30.442 31.823 -0.534 0.000 0.664 195 V HN 0.602 nan 8.190 nan 0.000 0.453 196 K N 0.135 120.401 120.400 -0.223 0.000 2.063 196 K HA -0.258 4.062 4.320 0.000 0.000 0.208 196 K C 2.189 178.791 176.600 0.003 0.000 1.048 196 K CA 1.989 58.296 56.287 0.033 0.000 0.928 196 K CB -1.090 31.558 32.500 0.247 0.000 0.713 196 K HN 0.472 nan 8.250 nan 0.000 0.442 197 E N 0.068 120.271 120.200 0.005 0.000 2.058 197 E HA -0.127 4.223 4.350 0.000 0.000 0.194 197 E C 2.123 178.741 176.600 0.030 0.000 0.997 197 E CA 1.416 57.834 56.400 0.031 0.000 0.801 197 E CB -0.424 29.303 29.700 0.046 0.000 0.746 197 E HN 0.547 nan 8.360 nan 0.000 0.450 198 L N 0.125 121.369 121.223 0.036 0.000 2.056 198 L HA -0.040 4.300 4.340 0.000 0.000 0.207 198 L C 2.385 179.215 176.870 -0.065 0.000 1.078 198 L CA 2.042 56.893 54.840 0.019 0.000 0.749 198 L CB -0.531 41.577 42.059 0.083 0.000 0.901 198 L HN 0.261 nan 8.230 nan 0.000 0.433 199 M N -0.751 118.755 119.600 -0.157 0.000 2.279 199 M HA -0.193 4.287 4.480 0.000 0.000 0.264 199 M C 1.938 178.222 176.300 -0.027 0.000 1.062 199 M CA 1.566 56.772 55.300 -0.158 0.000 1.099 199 M CB -1.432 30.969 32.600 -0.332 0.000 1.394 199 M HN 0.416 nan 8.290 nan 0.000 0.426 200 D N -0.270 120.131 120.400 0.002 0.000 2.117 200 D HA -0.112 4.528 4.640 0.000 0.000 0.198 200 D C 1.936 178.244 176.300 0.014 0.000 0.982 200 D CA 1.327 55.343 54.000 0.027 0.000 0.828 200 D CB 0.202 41.024 40.800 0.037 0.000 0.967 200 D HN 0.349 nan 8.370 nan 0.000 0.464 201 C N -0.015 119.289 119.300 0.005 0.000 2.436 201 C HA -0.062 4.398 4.460 0.000 0.000 0.277 201 C C 2.754 177.739 174.990 -0.008 0.000 1.241 201 C CA 0.222 59.241 59.018 0.001 0.000 1.721 201 C CB -1.197 26.545 27.740 0.004 0.000 2.043 201 C HN 0.421 nan 8.230 nan 0.000 0.472 202 I N 1.154 121.714 120.570 -0.017 0.000 2.151 202 I HA -0.245 3.925 4.170 0.000 0.000 0.243 202 I C 2.739 178.856 176.117 -0.000 0.000 1.080 202 I CA 1.954 63.245 61.300 -0.014 0.000 1.339 202 I CB -0.651 37.331 38.000 -0.030 0.000 1.039 202 I HN 0.305 nan 8.210 nan 0.000 0.409 203 E N -0.069 120.135 120.200 0.007 0.000 2.110 203 E HA -0.251 4.099 4.350 0.000 0.000 0.193 203 E C 1.797 178.405 176.600 0.012 0.000 0.988 203 E CA 1.370 57.781 56.400 0.018 0.000 0.804 203 E CB -0.518 29.203 29.700 0.035 0.000 0.745 203 E HN 0.521 nan 8.360 nan 0.000 0.458 204 D N -0.203 120.201 120.400 0.007 0.000 2.097 204 D HA -0.098 4.542 4.640 0.000 0.000 0.195 204 D C 2.042 178.334 176.300 -0.013 0.000 0.989 204 D CA 0.923 54.923 54.000 -0.000 0.000 0.827 204 D CB -0.327 40.473 40.800 -0.001 0.000 0.966 204 D HN 0.203 nan 8.370 nan 0.000 0.456 205 L N 0.737 121.947 121.223 -0.022 0.000 2.017 205 L HA -0.108 4.232 4.340 0.000 0.000 0.208 205 L C 2.286 179.132 176.870 -0.041 0.000 1.073 205 L CA 1.399 56.208 54.840 -0.051 0.000 0.745 205 L CB -0.679 41.344 42.059 -0.060 0.000 0.894 205 L HN 0.025 nan 8.230 nan 0.000 0.432 206 L N -1.214 120.011 121.223 0.003 0.000 2.046 206 L HA -0.284 4.056 4.340 0.000 0.000 0.208 206 L C 3.039 179.925 176.870 0.027 0.000 1.077 206 L CA 1.974 56.837 54.840 0.038 0.000 0.747 206 L CB -0.763 41.323 42.059 0.045 0.000 0.896 206 L HN 0.478 nan 8.230 nan 0.000 0.432 207 M N -0.470 119.138 119.600 0.013 0.000 2.086 207 M HA -0.208 4.272 4.480 0.000 0.000 0.261 207 M C 2.343 178.645 176.300 0.003 0.000 1.067 207 M CA 2.554 57.861 55.300 0.011 0.000 1.116 207 M CB -1.556 31.049 32.600 0.009 0.000 1.348 207 M HN 0.305 nan 8.290 nan 0.000 0.407 208 E N 0.264 120.456 120.200 -0.012 0.000 2.110 208 E HA -0.195 4.155 4.350 0.000 0.000 0.193 208 E C 1.973 178.559 176.600 -0.023 0.000 0.988 208 E CA 1.761 58.147 56.400 -0.023 0.000 0.804 208 E CB -0.366 29.308 29.700 -0.043 0.000 0.745 208 E HN 0.786 nan 8.360 nan 0.000 0.458 209 K N -0.474 119.910 120.400 -0.027 0.000 2.444 209 K HA 0.104 4.424 4.320 0.000 0.000 0.193 209 K C 1.216 177.839 176.600 0.038 0.000 1.024 209 K CA 0.797 57.083 56.287 -0.002 0.000 1.077 209 K CB -1.017 31.475 32.500 -0.014 0.000 0.833 209 K HN 0.558 nan 8.250 nan 0.000 0.517 210 N N 0.805 119.523 118.700 0.031 0.000 2.740 210 N HA -0.207 4.533 4.740 0.000 0.000 0.248 210 N C 0.921 176.465 175.510 0.056 0.000 1.062 210 N CA 1.424 54.495 53.050 0.035 0.000 0.704 210 N CB -2.399 36.103 38.487 0.025 0.000 0.968 210 N HN 0.456 nan 8.380 nan 0.000 0.547 211 G N -1.828 107.019 108.800 0.079 0.000 2.189 211 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 211 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 211 G C -0.148 174.876 174.900 0.206 0.000 0.975 211 G CA 0.523 45.696 45.100 0.121 0.000 0.644 211 G HN 1.085 nan 8.290 nan 0.000 0.537 212 D N 0.926 121.414 120.400 0.147 0.000 2.350 212 D HA 0.434 5.074 4.640 0.000 0.000 0.249 212 D C 1.062 177.419 176.300 0.095 0.000 1.119 212 D CA 0.233 54.270 54.000 0.062 0.000 0.886 212 D CB 0.545 41.327 40.800 -0.031 0.000 1.195 212 D HN 0.756 nan 8.370 nan 0.000 0.437 213 H N -0.569 118.419 119.070 -0.136 0.000 2.547 213 H HA 0.255 4.811 4.556 0.000 0.000 0.362 213 H C -0.526 174.580 175.328 -0.371 0.000 1.181 213 H CA -0.866 54.904 56.048 -0.464 0.000 1.376 213 H CB 0.312 29.520 29.762 -0.925 0.000 1.488 213 H HN 0.341 nan 8.280 nan 0.000 0.583 214 Y N 1.186 121.084 120.300 -0.671 0.000 2.346 214 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 214 Y C 0.089 175.787 175.900 -0.335 0.000 1.178 214 Y CA 0.364 58.004 58.100 -0.767 0.000 1.331 214 Y CB 0.956 38.840 38.460 -0.960 0.000 1.253 214 Y HN 0.956 nan 8.280 nan 0.000 0.529 215 T N 4.922 118.887 114.554 -0.981 0.000 2.841 215 T HA 0.640 4.990 4.350 0.000 0.000 0.296 215 T C -1.540 172.824 174.700 -0.560 0.000 1.166 215 T CA -0.689 61.085 62.100 -0.544 0.000 1.007 215 T CB 0.868 69.586 68.868 -0.249 0.000 1.253 215 T HN 0.946 nan 8.240 nan 0.000 0.511 216 N N -0.708 117.959 118.700 -0.056 0.000 3.106 216 N HA 0.377 5.117 4.740 0.000 0.000 0.253 216 N C 1.030 176.598 175.510 0.097 0.000 1.506 216 N CA -0.178 52.884 53.050 0.021 0.000 0.876 216 N CB 0.098 38.668 38.487 0.138 0.000 1.452 216 N HN 0.679 nan 8.380 nan 0.000 0.542 217 G N -0.556 108.278 108.800 0.057 0.000 2.448 217 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 217 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 217 G C 0.944 175.850 174.900 0.010 0.000 1.127 217 G CA 1.013 46.130 45.100 0.030 0.000 0.766 217 G HN 0.442 nan 8.290 nan 0.000 0.552 218 L N -0.727 120.484 121.223 -0.021 0.000 2.131 218 L HA 0.232 4.572 4.340 0.000 0.000 0.206 218 L C 2.459 179.284 176.870 -0.075 0.000 1.087 218 L CA 1.126 55.850 54.840 -0.193 0.000 0.767 218 L CB -0.758 40.956 42.059 -0.573 0.000 0.917 218 L HN 0.330 nan 8.230 nan 0.000 0.441 219 Y N -0.647 119.806 120.300 0.255 0.000 2.224 219 Y HA -0.233 4.317 4.550 0.000 0.000 0.289 219 Y C 2.727 178.693 175.900 0.111 0.000 1.146 219 Y CA 1.648 59.903 58.100 0.259 0.000 1.182 219 Y CB -0.250 38.322 38.460 0.186 0.000 0.983 219 Y HN 0.189 nan 8.280 nan 0.000 0.524 220 S N 0.098 115.922 115.700 0.207 0.000 2.368 220 S HA -0.201 4.269 4.470 0.000 0.000 0.225 220 S C 1.937 176.578 174.600 0.069 0.000 1.030 220 S CA 1.358 59.625 58.200 0.112 0.000 0.999 220 S CB -0.597 62.645 63.200 0.070 0.000 0.844 220 S HN 0.328 nan 8.310 nan 0.000 0.459 221 L N 1.221 122.464 121.223 0.034 0.000 2.046 221 L HA -0.003 4.337 4.340 0.000 0.000 0.208 221 L C 1.920 178.795 176.870 0.009 0.000 1.077 221 L CA 1.445 56.284 54.840 -0.002 0.000 0.747 221 L CB -0.526 41.503 42.059 -0.051 0.000 0.896 221 L HN 0.158 nan 8.230 nan 0.000 0.432 222 I N -0.377 120.208 120.570 0.027 0.000 2.179 222 I HA -0.334 3.836 4.170 0.000 0.000 0.242 222 I C 2.580 178.743 176.117 0.076 0.000 1.088 222 I CA 1.508 62.842 61.300 0.055 0.000 1.357 222 I CB -0.467 37.599 38.000 0.110 0.000 1.051 222 I HN 0.380 nan 8.210 nan 0.000 0.409 223 Q N -0.204 119.657 119.800 0.101 0.000 2.181 223 Q HA -0.220 4.120 4.340 0.000 0.000 0.205 223 Q C 1.923 177.955 176.000 0.053 0.000 0.980 223 Q CA 1.594 57.447 55.803 0.084 0.000 0.862 223 Q CB -0.134 28.659 28.738 0.092 0.000 0.905 223 Q HN 0.578 nan 8.270 nan 0.000 0.429 224 R N -1.124 119.400 120.500 0.041 0.000 2.397 224 R HA 0.295 4.635 4.340 0.000 0.000 0.241 224 R C 0.946 177.257 176.300 0.018 0.000 0.914 224 R CA 0.420 56.536 56.100 0.026 0.000 1.071 224 R CB 0.125 30.437 30.300 0.021 0.000 1.116 224 R HN -0.024 nan 8.270 nan 0.000 0.524 225 S N 0.000 115.711 115.700 0.019 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.206 58.200 0.010 0.000 1.107 225 S CB 0.000 63.204 63.200 0.007 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517