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 1i51_1_C DATA FIRST_RESID 58 DATA SEQUENCE YQYNMNFEKL GKCIIINNKN FDKVTGMGVR NGTDKDAEAL FKCFRSLGFD DATA SEQUENCE VIVYNDCSCA KMQDLLKKAS EEDHTNAACF ACILLSHGEE NVIYGKDGVT DATA SEQUENCE PIKDLTAHFR GARCKTLLEK PKLFFIQACR GTELDDGIQ 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 58 Y HA 0.000 nan 4.550 nan 0.000 0.201 58 Y C 0.000 175.849 175.900 -0.084 0.000 1.272 58 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 58 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 59 Q N 0.304 120.143 119.800 0.065 0.000 2.416 59 Q HA 0.485 4.824 4.340 -0.001 0.000 0.279 59 Q C -1.557 174.473 176.000 0.051 0.000 1.101 59 Q CA -1.133 54.680 55.803 0.017 0.000 0.830 59 Q CB 2.073 30.835 28.738 0.041 0.000 1.402 59 Q HN 0.653 nan 8.270 nan 0.000 0.445 60 Y N 1.208 121.580 120.300 0.119 0.000 2.497 60 Y HA 0.010 4.559 4.550 -0.001 0.000 0.334 60 Y C 0.829 176.819 175.900 0.150 0.000 1.199 60 Y CA 0.344 58.523 58.100 0.132 0.000 1.425 60 Y CB 0.400 38.926 38.460 0.110 0.000 1.291 60 Y HN 0.680 nan 8.280 nan 0.000 0.562 61 N N 3.088 122.011 118.700 0.371 0.000 2.452 61 N HA 0.037 4.777 4.740 -0.001 0.000 0.266 61 N C -0.226 175.520 175.510 0.393 0.000 1.175 61 N CA 0.063 53.294 53.050 0.302 0.000 0.945 61 N CB 0.392 39.033 38.487 0.258 0.000 1.063 61 N HN 0.451 nan 8.380 nan 0.000 0.472 62 M N 1.730 121.488 119.600 0.263 0.000 2.560 62 M HA 0.189 4.669 4.480 -0.001 0.000 0.297 62 M C -0.327 176.113 176.300 0.235 0.000 1.201 62 M CA -0.061 55.405 55.300 0.277 0.000 0.973 62 M CB -0.776 31.911 32.600 0.146 0.000 1.401 62 M HN 0.420 nan 8.290 nan 0.000 0.497 63 N N 1.175 119.927 118.700 0.086 0.000 3.188 63 N HA 0.319 5.059 4.740 -0.001 0.000 0.279 63 N C -1.282 174.053 175.510 -0.292 0.000 1.213 63 N CA 0.256 53.255 53.050 -0.085 0.000 1.138 63 N CB 0.188 38.587 38.487 -0.147 0.000 1.417 63 N HN 0.087 nan 8.380 nan 0.000 0.526 64 F N -0.640 119.322 119.950 0.019 0.000 2.620 64 F HA 0.283 4.810 4.527 -0.001 0.000 0.320 64 F C 1.787 177.594 175.800 0.012 0.000 1.069 64 F CA -0.911 57.103 58.000 0.022 0.000 0.953 64 F CB 1.377 40.396 39.000 0.031 0.000 1.322 64 F HN 0.062 nan 8.300 nan 0.000 0.479 65 E N 0.503 120.830 120.200 0.212 0.000 2.114 65 E HA -0.192 4.157 4.350 -0.001 0.000 0.199 65 E C -0.112 176.548 176.600 0.101 0.000 1.008 65 E CA 1.555 58.026 56.400 0.118 0.000 0.810 65 E CB 0.076 29.837 29.700 0.101 0.000 0.739 65 E HN 0.466 nan 8.360 nan 0.000 0.456 66 K N -0.824 119.647 120.400 0.119 0.000 2.482 66 K HA 0.288 4.608 4.320 -0.001 0.000 0.257 66 K C 0.472 177.084 176.600 0.020 0.000 0.969 66 K CA -0.640 55.681 56.287 0.057 0.000 0.842 66 K CB 1.358 33.887 32.500 0.049 0.000 1.359 66 K HN -0.109 nan 8.250 nan 0.000 0.441 67 L N 0.129 121.307 121.223 -0.074 0.000 2.109 67 L HA 0.045 4.385 4.340 -0.001 0.000 0.207 67 L C 0.584 177.346 176.870 -0.179 0.000 1.086 67 L CA 2.093 56.808 54.840 -0.207 0.000 0.760 67 L CB -0.061 41.721 42.059 -0.463 0.000 0.910 67 L HN 1.138 nan 8.230 nan 0.000 0.437 68 G N -0.433 108.335 108.800 -0.053 0.000 2.346 68 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.294 68 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.294 68 G C -1.474 173.598 174.900 0.286 0.000 1.294 68 G CA -0.536 44.647 45.100 0.138 0.000 0.962 68 G HN 0.053 nan 8.290 nan 0.000 0.508 69 K N -1.152 119.482 120.400 0.391 0.000 2.156 69 K HA 0.604 4.924 4.320 -0.001 0.000 0.271 69 K C -0.738 175.941 176.600 0.131 0.000 0.995 69 K CA -0.556 55.934 56.287 0.339 0.000 0.890 69 K CB 1.439 34.200 32.500 0.436 0.000 1.073 69 K HN 0.901 nan 8.250 nan 0.000 0.454 70 C N 7.265 126.585 119.300 0.034 0.000 2.321 70 C HA 0.517 4.976 4.460 -0.001 0.000 0.323 70 C C -0.476 174.381 174.990 -0.221 0.000 1.191 70 C CA -0.799 58.031 59.018 -0.313 0.000 1.455 70 C CB -1.050 26.438 27.740 -0.421 0.000 2.083 70 C HN 0.818 nan 8.230 nan 0.000 0.442 71 I N 7.019 127.428 120.570 -0.267 0.000 2.315 71 I HA 0.392 4.561 4.170 -0.001 0.000 0.291 71 I C -0.065 175.988 176.117 -0.106 0.000 1.006 71 I CA -0.009 61.267 61.300 -0.041 0.000 1.265 71 I CB 1.035 39.092 38.000 0.094 0.000 1.387 71 I HN 0.516 nan 8.210 nan 0.000 0.475 72 I N 7.593 128.155 120.570 -0.013 0.000 2.362 72 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 72 I C -0.268 175.894 176.117 0.074 0.000 0.994 72 I CA -0.453 60.818 61.300 -0.050 0.000 1.158 72 I CB 1.468 39.407 38.000 -0.103 0.000 1.315 72 I HN 0.396 nan 8.210 nan 0.000 0.451 73 I N 6.385 126.979 120.570 0.041 0.000 2.306 73 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 73 I C 0.158 176.296 176.117 0.034 0.000 1.036 73 I CA -0.148 61.190 61.300 0.063 0.000 1.221 73 I CB 0.583 38.608 38.000 0.041 0.000 1.385 73 I HN 0.600 nan 8.210 nan 0.000 0.472 74 N N 6.359 125.076 118.700 0.028 0.000 2.678 74 N HA 0.206 4.946 4.740 -0.001 0.000 0.231 74 N C -0.894 174.599 175.510 -0.028 0.000 1.038 74 N CA -0.546 52.504 53.050 -0.000 0.000 0.932 74 N CB 0.479 38.959 38.487 -0.011 0.000 1.176 74 N HN 0.494 nan 8.380 nan 0.000 0.511 75 N N 2.891 121.573 118.700 -0.029 0.000 2.439 75 N HA 0.081 4.821 4.740 -0.001 0.000 0.249 75 N C 0.431 175.871 175.510 -0.117 0.000 1.003 75 N CA -0.164 52.800 53.050 -0.143 0.000 0.942 75 N CB 1.970 40.381 38.487 -0.128 0.000 1.115 75 N HN 0.604 nan 8.380 nan 0.000 0.505 76 K N 1.666 121.959 120.400 -0.179 0.000 2.344 76 K HA 0.218 4.537 4.320 -0.001 0.000 0.200 76 K C -0.396 176.204 176.600 0.001 0.000 1.132 76 K CA 0.290 56.556 56.287 -0.034 0.000 0.935 76 K CB 0.468 32.952 32.500 -0.026 0.000 1.089 76 K HN 0.349 nan 8.250 nan 0.000 0.496 77 N N 0.710 119.293 118.700 -0.195 0.000 2.372 77 N HA 0.244 4.984 4.740 -0.001 0.000 0.291 77 N C -1.338 173.992 175.510 -0.300 0.000 1.024 77 N CA -0.237 52.768 53.050 -0.075 0.000 0.873 77 N CB 1.280 39.739 38.487 -0.047 0.000 1.206 77 N HN -0.071 nan 8.380 nan 0.000 0.486 78 F N -0.061 119.928 119.950 0.065 0.000 2.538 78 F HA 0.283 4.809 4.527 -0.001 0.000 0.325 78 F C 0.821 176.658 175.800 0.062 0.000 1.066 78 F CA -0.981 57.069 58.000 0.083 0.000 0.946 78 F CB 0.947 40.020 39.000 0.121 0.000 1.199 78 F HN 0.180 nan 8.300 nan 0.000 0.473 79 D N 1.218 121.749 120.400 0.218 0.000 2.449 79 D HA -0.023 4.616 4.640 -0.001 0.000 0.236 79 D C 1.206 177.586 176.300 0.133 0.000 1.149 79 D CA 0.242 54.325 54.000 0.137 0.000 0.878 79 D CB 0.852 41.719 40.800 0.112 0.000 1.198 79 D HN 0.431 nan 8.370 nan 0.000 0.446 80 K N 1.552 122.004 120.400 0.088 0.000 2.059 80 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 80 K C 1.682 178.318 176.600 0.060 0.000 1.050 80 K CA 1.204 57.531 56.287 0.066 0.000 0.927 80 K CB -0.565 31.963 32.500 0.046 0.000 0.714 80 K HN 0.317 nan 8.250 nan 0.000 0.447 81 V N 0.849 120.801 119.914 0.063 0.000 2.215 81 V HA -0.388 3.732 4.120 -0.001 0.000 0.249 81 V C 2.380 178.512 176.094 0.064 0.000 1.054 81 V CA 2.823 65.157 62.300 0.057 0.000 1.012 81 V CB -1.621 30.238 31.823 0.060 0.000 0.639 81 V HN 0.751 nan 8.190 nan 0.000 0.448 82 T N -1.334 113.280 114.554 0.100 0.000 2.836 82 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 82 T C 1.705 176.424 174.700 0.033 0.000 1.080 82 T CA 2.216 64.386 62.100 0.117 0.000 1.128 82 T CB -0.872 68.127 68.868 0.218 0.000 0.839 82 T HN 1.532 nan 8.240 nan 0.000 0.507 83 G N 0.811 109.617 108.800 0.010 0.000 2.220 83 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.269 83 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.269 83 G C 0.175 174.998 174.900 -0.129 0.000 0.977 83 G CA 0.404 45.479 45.100 -0.041 0.000 0.634 83 G HN 0.577 nan 8.290 nan 0.000 0.539 84 M N 1.636 121.107 119.600 -0.215 0.000 2.219 84 M HA 0.456 4.936 4.480 -0.001 0.000 0.353 84 M C 1.387 177.547 176.300 -0.232 0.000 1.304 84 M CA -0.419 54.584 55.300 -0.496 0.000 1.115 84 M CB -0.079 31.948 32.600 -0.955 0.000 1.664 84 M HN 0.296 nan 8.290 nan 0.000 0.459 85 G N 2.337 111.018 108.800 -0.198 0.000 2.651 85 G HA2 0.415 4.375 3.960 -0.001 0.000 0.260 85 G HA3 0.415 4.375 3.960 -0.001 0.000 0.260 85 G C -0.444 174.591 174.900 0.225 0.000 1.216 85 G CA -0.687 44.434 45.100 0.035 0.000 0.913 85 G HN 0.555 nan 8.290 nan 0.000 0.535 86 V N 0.557 120.574 119.914 0.172 0.000 2.614 86 V HA 0.175 4.295 4.120 -0.001 0.000 0.291 86 V C 0.717 176.888 176.094 0.127 0.000 1.049 86 V CA -0.052 62.358 62.300 0.183 0.000 1.038 86 V CB 1.102 32.990 31.823 0.109 0.000 0.980 86 V HN 0.616 nan 8.190 nan 0.000 0.481 87 R N 4.086 124.651 120.500 0.108 0.000 2.870 87 R HA 0.253 4.593 4.340 -0.001 0.000 0.254 87 R C -0.340 175.973 176.300 0.022 0.000 1.392 87 R CA -0.390 55.722 56.100 0.020 0.000 1.322 87 R CB -0.170 30.095 30.300 -0.057 0.000 1.205 87 R HN 0.628 nan 8.270 nan 0.000 0.597 88 N N 1.043 119.759 118.700 0.026 0.000 2.475 88 N HA 0.065 4.804 4.740 -0.001 0.000 0.267 88 N C 1.190 176.707 175.510 0.012 0.000 1.169 88 N CA 0.853 53.914 53.050 0.020 0.000 0.947 88 N CB 1.570 40.069 38.487 0.021 0.000 1.061 88 N HN 0.801 nan 8.380 nan 0.000 0.466 89 G N 0.983 109.789 108.800 0.010 0.000 2.201 89 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.212 89 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.212 89 G C 0.959 175.862 174.900 0.005 0.000 0.994 89 G CA 0.407 45.512 45.100 0.007 0.000 0.644 89 G HN 0.561 nan 8.290 nan 0.000 0.508 90 T N 0.084 114.640 114.554 0.004 0.000 3.023 90 T HA 0.072 4.422 4.350 -0.001 0.000 0.266 90 T C 1.866 176.567 174.700 0.002 0.000 1.093 90 T CA 1.873 63.973 62.100 0.001 0.000 1.129 90 T CB -0.235 68.632 68.868 -0.002 0.000 0.899 90 T HN 0.295 nan 8.240 nan 0.000 0.491 91 D N 0.780 121.182 120.400 0.004 0.000 2.224 91 D HA 0.003 4.643 4.640 -0.001 0.000 0.205 91 D C 2.215 178.525 176.300 0.015 0.000 0.965 91 D CA 0.654 54.657 54.000 0.005 0.000 0.852 91 D CB 0.052 40.854 40.800 0.003 0.000 0.947 91 D HN 0.290 nan 8.370 nan 0.000 0.494 92 K N 0.850 121.258 120.400 0.013 0.000 2.057 92 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 92 K C 1.507 178.117 176.600 0.017 0.000 1.050 92 K CA 0.707 57.004 56.287 0.016 0.000 0.935 92 K CB -0.278 32.229 32.500 0.011 0.000 0.715 92 K HN 0.121 nan 8.250 nan 0.000 0.439 93 D N 0.966 121.372 120.400 0.010 0.000 2.084 93 D HA -0.123 4.517 4.640 -0.001 0.000 0.194 93 D C 1.842 178.147 176.300 0.008 0.000 0.990 93 D CA 1.621 55.623 54.000 0.005 0.000 0.826 93 D CB -0.234 40.566 40.800 -0.001 0.000 0.971 93 D HN 0.136 nan 8.370 nan 0.000 0.453 94 A N 0.803 123.631 122.820 0.012 0.000 1.940 94 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 94 A C 2.109 179.752 177.584 0.098 0.000 1.176 94 A CA 2.017 54.069 52.037 0.025 0.000 0.631 94 A CB -0.637 18.369 19.000 0.009 0.000 0.814 94 A HN 0.327 nan 8.150 nan 0.000 0.446 95 E N -0.259 120.001 120.200 0.101 0.000 2.047 95 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 95 E C 2.184 178.844 176.600 0.101 0.000 0.987 95 E CA 1.004 57.509 56.400 0.175 0.000 0.799 95 E CB -0.260 29.506 29.700 0.109 0.000 0.752 95 E HN 0.538 nan 8.360 nan 0.000 0.449 96 A N 1.212 124.051 122.820 0.032 0.000 1.877 96 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 96 A C 2.240 179.811 177.584 -0.023 0.000 1.186 96 A CA 1.190 53.217 52.037 -0.017 0.000 0.620 96 A CB -0.745 18.250 19.000 -0.009 0.000 0.822 96 A HN 0.308 nan 8.150 nan 0.000 0.443 97 L N -1.388 119.841 121.223 0.009 0.000 2.046 97 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 97 L C 2.601 179.508 176.870 0.062 0.000 1.077 97 L CA 1.905 56.757 54.840 0.020 0.000 0.747 97 L CB -0.703 41.292 42.059 -0.107 0.000 0.896 97 L HN 0.622 nan 8.230 nan 0.000 0.432 98 F N 1.409 121.336 119.950 -0.038 0.000 2.102 98 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 98 F C 2.569 178.389 175.800 0.034 0.000 1.105 98 F CA 1.874 59.860 58.000 -0.023 0.000 1.239 98 F CB -0.627 38.347 39.000 -0.044 0.000 0.991 98 F HN -0.097 nan 8.300 nan 0.000 0.474 99 K N -0.012 119.804 120.400 -0.973 0.000 2.063 99 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 99 K C 2.394 178.771 176.600 -0.371 0.000 1.048 99 K CA 1.885 57.639 56.287 -0.888 0.000 0.928 99 K CB -0.924 31.261 32.500 -0.525 0.000 0.713 99 K HN 0.530 nan 8.250 nan 0.000 0.442 100 C N 0.119 119.313 119.300 -0.176 0.000 2.476 100 C HA 0.022 4.482 4.460 -0.001 0.000 0.278 100 C C 2.288 177.238 174.990 -0.068 0.000 1.274 100 C CA 0.245 59.206 59.018 -0.096 0.000 1.713 100 C CB -1.135 26.573 27.740 -0.053 0.000 2.039 100 C HN 0.573 nan 8.230 nan 0.000 0.484 101 F N 1.175 121.044 119.950 -0.136 0.000 2.502 101 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 101 F C 2.531 178.405 175.800 0.124 0.000 1.111 101 F CA 1.386 59.360 58.000 -0.043 0.000 1.445 101 F CB -0.580 38.255 39.000 -0.277 0.000 1.081 101 F HN 0.273 nan 8.300 nan 0.000 0.558 102 R N 0.335 120.937 120.500 0.170 0.000 2.073 102 R HA -0.137 4.203 4.340 -0.001 0.000 0.229 102 R C 2.442 178.782 176.300 0.067 0.000 1.120 102 R CA 1.702 57.885 56.100 0.137 0.000 0.967 102 R CB -0.386 29.946 30.300 0.053 0.000 0.862 102 R HN 0.308 nan 8.270 nan 0.000 0.436 103 S N 0.492 116.186 115.700 -0.010 0.000 2.423 103 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 103 S C 2.069 176.652 174.600 -0.027 0.000 1.014 103 S CA 0.746 58.927 58.200 -0.031 0.000 0.965 103 S CB -0.365 62.795 63.200 -0.067 0.000 0.785 103 S HN 0.368 nan 8.310 nan 0.000 0.495 104 L N 0.871 122.085 121.223 -0.015 0.000 2.191 104 L HA 0.120 4.460 4.340 -0.001 0.000 0.212 104 L C 2.171 178.999 176.870 -0.070 0.000 1.103 104 L CA 1.022 55.839 54.840 -0.038 0.000 0.769 104 L CB -0.644 41.415 42.059 0.001 0.000 0.908 104 L HN 0.706 nan 8.230 nan 0.000 0.438 105 G N -1.897 106.897 108.800 -0.010 0.000 2.227 105 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.168 105 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.168 105 G C 0.123 174.984 174.900 -0.066 0.000 1.006 105 G CA -0.682 44.377 45.100 -0.068 0.000 0.684 105 G HN 0.075 nan 8.290 nan 0.000 0.489 106 F N 1.825 121.803 119.950 0.046 0.000 2.444 106 F HA 0.409 4.936 4.527 -0.001 0.000 0.331 106 F C 0.699 176.547 175.800 0.080 0.000 1.167 106 F CA 0.013 58.059 58.000 0.076 0.000 1.262 106 F CB 0.591 39.668 39.000 0.128 0.000 1.196 106 F HN -0.096 nan 8.300 nan 0.000 0.583 107 D N 1.971 122.544 120.400 0.289 0.000 2.479 107 D HA 0.211 4.850 4.640 -0.001 0.000 0.218 107 D C -0.635 175.772 176.300 0.179 0.000 1.131 107 D CA 0.036 54.150 54.000 0.188 0.000 0.916 107 D CB 1.104 41.990 40.800 0.144 0.000 1.022 107 D HN 0.047 nan 8.370 nan 0.000 0.515 108 V N 3.636 123.654 119.914 0.173 0.000 2.530 108 V HA 0.316 4.435 4.120 -0.001 0.000 0.282 108 V C 0.692 176.798 176.094 0.020 0.000 1.048 108 V CA -0.303 62.066 62.300 0.115 0.000 0.997 108 V CB 1.077 33.036 31.823 0.227 0.000 0.987 108 V HN 0.303 nan 8.190 nan 0.000 0.477 109 I N 4.718 125.272 120.570 -0.025 0.000 2.499 109 I HA 0.451 4.620 4.170 -0.001 0.000 0.288 109 I C -0.799 175.216 176.117 -0.171 0.000 1.048 109 I CA -0.764 60.457 61.300 -0.132 0.000 1.062 109 I CB 2.186 40.143 38.000 -0.072 0.000 1.238 109 I HN 0.268 nan 8.210 nan 0.000 0.426 110 V N 6.470 126.206 119.914 -0.297 0.000 2.370 110 V HA 0.394 4.513 4.120 -0.001 0.000 0.283 110 V C -0.879 175.043 176.094 -0.287 0.000 1.023 110 V CA -0.617 61.556 62.300 -0.211 0.000 0.857 110 V CB 1.074 32.772 31.823 -0.208 0.000 0.985 110 V HN 0.416 nan 8.190 nan 0.000 0.443 111 Y N 2.961 123.221 120.300 -0.067 0.000 2.409 111 Y HA 0.542 5.092 4.550 -0.001 0.000 0.339 111 Y C 0.343 176.208 175.900 -0.058 0.000 1.033 111 Y CA -0.687 57.382 58.100 -0.052 0.000 1.094 111 Y CB 1.684 40.126 38.460 -0.030 0.000 1.210 111 Y HN 0.642 nan 8.280 nan 0.000 0.456 112 N N 1.729 120.480 118.700 0.084 0.000 2.269 112 N HA 0.293 5.032 4.740 -0.001 0.000 0.304 112 N C -1.825 173.672 175.510 -0.020 0.000 1.072 112 N CA -0.909 52.146 53.050 0.008 0.000 0.802 112 N CB 1.169 39.639 38.487 -0.028 0.000 1.348 112 N HN 0.494 nan 8.380 nan 0.000 0.484 113 D N 0.265 120.616 120.400 -0.082 0.000 2.802 113 D HA -0.177 4.462 4.640 -0.001 0.000 0.229 113 D C -0.730 175.511 176.300 -0.098 0.000 1.203 113 D CA 0.572 54.480 54.000 -0.153 0.000 0.712 113 D CB -1.127 39.585 40.800 -0.147 0.000 0.973 113 D HN 0.390 nan 8.370 nan 0.000 0.407 114 C N 1.369 120.629 119.300 -0.067 0.000 2.527 114 C HA 0.458 4.917 4.460 -0.001 0.000 0.396 114 C C 1.536 176.509 174.990 -0.029 0.000 1.289 114 C CA -0.642 58.358 59.018 -0.031 0.000 2.047 114 C CB 0.702 28.430 27.740 -0.021 0.000 2.568 114 C HN 0.574 nan 8.230 nan 0.000 0.573 115 S N 1.727 117.419 115.700 -0.014 0.000 2.634 115 S HA 0.107 4.577 4.470 -0.001 0.000 0.261 115 S C 0.988 175.597 174.600 0.016 0.000 1.271 115 S CA -0.506 57.698 58.200 0.006 0.000 0.985 115 S CB 0.232 63.435 63.200 0.006 0.000 0.968 115 S HN 0.811 nan 8.310 nan 0.000 0.568 116 C N 0.572 119.890 119.300 0.029 0.000 2.422 116 C HA 0.048 4.508 4.460 -0.001 0.000 0.279 116 C C 3.116 178.114 174.990 0.013 0.000 1.305 116 C CA 0.961 59.994 59.018 0.026 0.000 1.757 116 C CB -2.113 25.639 27.740 0.021 0.000 1.962 116 C HN 0.966 nan 8.230 nan 0.000 0.499 117 A N 1.135 123.958 122.820 0.006 0.000 1.855 117 A HA -0.190 4.129 4.320 -0.001 0.000 0.215 117 A C 2.117 179.690 177.584 -0.019 0.000 1.191 117 A CA 1.716 53.751 52.037 -0.004 0.000 0.613 117 A CB -0.452 18.546 19.000 -0.003 0.000 0.829 117 A HN 0.685 nan 8.150 nan 0.000 0.442 118 K N -0.543 119.843 120.400 -0.023 0.000 2.032 118 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 118 K C 2.112 178.664 176.600 -0.080 0.000 1.048 118 K CA 1.829 58.087 56.287 -0.048 0.000 0.927 118 K CB -0.394 32.083 32.500 -0.039 0.000 0.712 118 K HN 0.471 nan 8.250 nan 0.000 0.441 119 M N 0.870 120.438 119.600 -0.053 0.000 2.106 119 M HA -0.230 4.250 4.480 -0.001 0.000 0.259 119 M C 2.343 178.628 176.300 -0.024 0.000 1.068 119 M CA 1.545 56.819 55.300 -0.043 0.000 1.100 119 M CB -0.308 32.300 32.600 0.013 0.000 1.351 119 M HN 0.175 nan 8.290 nan 0.000 0.404 120 Q N 0.123 119.919 119.800 -0.007 0.000 2.016 120 Q HA -0.187 4.152 4.340 -0.001 0.000 0.200 120 Q C 1.653 177.561 176.000 -0.153 0.000 0.978 120 Q CA 1.821 57.624 55.803 -0.001 0.000 0.833 120 Q CB -0.622 28.145 28.738 0.049 0.000 0.895 120 Q HN 0.537 nan 8.270 nan 0.000 0.427 121 D N 0.287 120.616 120.400 -0.118 0.000 2.104 121 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 121 D C 1.913 178.116 176.300 -0.161 0.000 0.994 121 D CA 0.652 54.570 54.000 -0.138 0.000 0.830 121 D CB -0.083 40.667 40.800 -0.083 0.000 0.959 121 D HN 0.026 nan 8.370 nan 0.000 0.452 122 L N 0.300 121.429 121.223 -0.157 0.000 1.978 122 L HA -0.167 4.173 4.340 -0.001 0.000 0.218 122 L C 2.338 179.137 176.870 -0.118 0.000 1.075 122 L CA 1.692 56.416 54.840 -0.193 0.000 0.767 122 L CB -0.864 40.989 42.059 -0.344 0.000 0.890 122 L HN 0.265 nan 8.230 nan 0.000 0.434 123 L N -1.218 119.950 121.223 -0.093 0.000 2.109 123 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 123 L C 2.549 179.228 176.870 -0.317 0.000 1.086 123 L CA 1.194 56.038 54.840 0.006 0.000 0.760 123 L CB -0.600 41.591 42.059 0.221 0.000 0.910 123 L HN 0.317 nan 8.230 nan 0.000 0.437 124 K N 0.946 120.991 120.400 -0.591 0.000 2.026 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 124 K C 2.028 178.430 176.600 -0.331 0.000 1.048 124 K CA 1.415 57.297 56.287 -0.675 0.000 0.929 124 K CB 0.088 32.233 32.500 -0.591 0.000 0.713 124 K HN 0.202 nan 8.250 nan 0.000 0.439 125 K N -0.227 120.050 120.400 -0.206 0.000 2.365 125 K HA -0.039 4.281 4.320 -0.001 0.000 0.199 125 K C 1.928 178.497 176.600 -0.052 0.000 1.045 125 K CA 0.783 57.006 56.287 -0.106 0.000 0.962 125 K CB 0.125 32.587 32.500 -0.064 0.000 0.759 125 K HN 0.194 nan 8.250 nan 0.000 0.469 126 A N 1.528 124.330 122.820 -0.030 0.000 1.970 126 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 126 A C 2.149 179.793 177.584 0.100 0.000 1.170 126 A CA 1.517 53.619 52.037 0.109 0.000 0.645 126 A CB -0.296 18.863 19.000 0.265 0.000 0.816 126 A HN 0.327 nan 8.150 nan 0.000 0.447 127 S N -0.121 115.462 115.700 -0.195 0.000 2.522 127 S HA -0.030 4.440 4.470 -0.001 0.000 0.227 127 S C 1.133 175.669 174.600 -0.108 0.000 0.986 127 S CA 0.978 58.976 58.200 -0.337 0.000 0.929 127 S CB -0.276 62.383 63.200 -0.903 0.000 0.769 127 S HN 0.663 nan 8.310 nan 0.000 0.529 128 E N 0.919 121.073 120.200 -0.076 0.000 2.479 128 E HA 0.151 4.500 4.350 -0.001 0.000 0.193 128 E C 0.313 176.906 176.600 -0.012 0.000 1.049 128 E CA -0.032 56.342 56.400 -0.043 0.000 0.870 128 E CB 0.211 29.875 29.700 -0.060 0.000 0.944 128 E HN 0.699 nan 8.360 nan 0.000 0.492 129 E N 1.292 121.489 120.200 -0.004 0.000 2.376 129 E HA 0.043 4.392 4.350 -0.001 0.000 0.254 129 E C -0.377 176.167 176.600 -0.093 0.000 1.213 129 E CA -0.215 56.131 56.400 -0.090 0.000 0.945 129 E CB 0.480 30.058 29.700 -0.203 0.000 1.057 129 E HN -0.118 nan 8.360 nan 0.000 0.479 130 D N 0.193 120.506 120.400 -0.144 0.000 2.443 130 D HA 0.059 4.699 4.640 -0.001 0.000 0.221 130 D C -0.194 176.031 176.300 -0.125 0.000 1.097 130 D CA -0.115 53.846 54.000 -0.064 0.000 0.865 130 D CB 0.209 40.995 40.800 -0.025 0.000 1.034 130 D HN 0.398 nan 8.370 nan 0.000 0.511 131 H N 2.596 121.679 119.070 0.023 0.000 2.524 131 H HA 0.053 4.608 4.556 -0.001 0.000 0.280 131 H C 1.172 176.502 175.328 0.003 0.000 1.018 131 H CA 0.138 56.195 56.048 0.015 0.000 1.165 131 H CB 0.398 30.161 29.762 0.002 0.000 1.411 131 H HN 0.392 nan 8.280 nan 0.000 0.569 132 T N 1.280 115.908 114.554 0.122 0.000 2.680 132 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 132 T C 1.549 176.367 174.700 0.197 0.000 1.033 132 T CA 1.284 63.468 62.100 0.140 0.000 1.152 132 T CB -0.051 68.889 68.868 0.119 0.000 0.859 132 T HN 0.496 nan 8.240 nan 0.000 0.452 133 N N 1.342 120.142 118.700 0.166 0.000 2.322 133 N HA 0.378 5.117 4.740 -0.001 0.000 0.216 133 N C -0.293 175.315 175.510 0.163 0.000 1.144 133 N CA -0.040 53.161 53.050 0.251 0.000 0.830 133 N CB 0.343 38.930 38.487 0.167 0.000 1.034 133 N HN 0.359 nan 8.380 nan 0.000 0.484 134 A N -0.350 122.437 122.820 -0.055 0.000 2.337 134 A HA 0.743 5.063 4.320 -0.001 0.000 0.329 134 A C 0.915 178.071 177.584 -0.715 0.000 1.146 134 A CA -0.526 51.407 52.037 -0.174 0.000 0.800 134 A CB 1.285 20.317 19.000 0.052 0.000 1.220 134 A HN 0.147 nan 8.150 nan 0.000 0.472 135 A N 0.663 123.157 122.820 -0.544 0.000 1.935 135 A HA 0.336 4.656 4.320 -0.001 0.000 0.214 135 A C 1.207 178.582 177.584 -0.348 0.000 1.178 135 A CA 1.712 53.389 52.037 -0.600 0.000 0.640 135 A CB -0.963 17.959 19.000 -0.129 0.000 0.825 135 A HN 2.074 nan 8.150 nan 0.000 0.447 136 C N -5.443 113.751 119.300 -0.176 0.000 3.251 136 C HA 0.835 5.294 4.460 -0.001 0.000 0.376 136 C C -1.144 173.921 174.990 0.125 0.000 1.791 136 C CA -1.218 57.761 59.018 -0.065 0.000 1.163 136 C CB 0.677 28.386 27.740 -0.051 0.000 2.128 136 C HN 0.717 nan 8.230 nan 0.000 0.429 137 F N 0.842 120.762 119.950 -0.050 0.000 2.608 137 F HA 0.789 5.316 4.527 -0.001 0.000 0.309 137 F C -0.507 175.222 175.800 -0.118 0.000 1.103 137 F CA 0.204 58.163 58.000 -0.068 0.000 0.954 137 F CB 1.651 40.480 39.000 -0.284 0.000 1.267 137 F HN 1.319 nan 8.300 nan 0.000 0.444 138 A N 3.410 125.592 122.820 -1.064 0.000 2.475 138 A HA 0.786 5.106 4.320 -0.001 0.000 0.301 138 A C -1.787 175.007 177.584 -1.317 0.000 1.059 138 A CA -0.622 50.842 52.037 -0.955 0.000 0.710 138 A CB 1.390 20.017 19.000 -0.621 0.000 1.288 138 A HN 1.222 nan 8.150 nan 0.000 0.408 139 C N 3.028 121.721 119.300 -1.013 0.000 2.516 139 C HA 0.724 5.184 4.460 -0.001 0.000 0.338 139 C C -1.266 173.505 174.990 -0.365 0.000 1.132 139 C CA -0.532 58.051 59.018 -0.725 0.000 1.310 139 C CB -0.614 26.685 27.740 -0.735 0.000 1.898 139 C HN 0.702 nan 8.230 nan 0.000 0.452 140 I N 6.645 127.039 120.570 -0.294 0.000 2.362 140 I HA 0.413 4.582 4.170 -0.001 0.000 0.289 140 I C -0.476 175.608 176.117 -0.055 0.000 0.994 140 I CA -0.374 60.823 61.300 -0.172 0.000 1.158 140 I CB 1.346 39.122 38.000 -0.374 0.000 1.315 140 I HN 0.473 nan 8.210 nan 0.000 0.451 141 L N 7.472 128.718 121.223 0.038 0.000 2.287 141 L HA 0.540 4.879 4.340 -0.001 0.000 0.287 141 L C -0.683 176.222 176.870 0.059 0.000 1.022 141 L CA -0.561 54.320 54.840 0.068 0.000 0.814 141 L CB 1.318 43.450 42.059 0.121 0.000 1.217 141 L HN 0.449 nan 8.230 nan 0.000 0.420 142 L N 3.490 124.743 121.223 0.049 0.000 2.366 142 L HA 0.590 4.929 4.340 -0.001 0.000 0.266 142 L C -0.174 176.738 176.870 0.070 0.000 1.010 142 L CA 0.062 54.927 54.840 0.042 0.000 0.879 142 L CB 1.478 43.545 42.059 0.012 0.000 1.228 142 L HN 0.673 nan 8.230 nan 0.000 0.439 143 S N 0.097 115.850 115.700 0.089 0.000 2.694 143 S HA 0.465 4.935 4.470 -0.001 0.000 0.273 143 S C -1.130 173.509 174.600 0.065 0.000 1.180 143 S CA -0.688 57.605 58.200 0.154 0.000 0.864 143 S CB 1.175 64.547 63.200 0.287 0.000 1.198 143 S HN 0.555 nan 8.310 nan 0.000 0.499 144 H N -0.030 119.099 119.070 0.098 0.000 2.597 144 H HA 0.642 5.197 4.556 -0.001 0.000 0.370 144 H C 0.629 176.031 175.328 0.123 0.000 1.281 144 H CA 0.789 56.755 56.048 -0.137 0.000 1.422 144 H CB 0.921 30.242 29.762 -0.735 0.000 1.524 144 H HN 0.901 nan 8.280 nan 0.000 0.607 145 G N -0.109 108.849 108.800 0.263 0.000 2.559 145 G HA2 0.461 4.421 3.960 -0.001 0.000 0.291 145 G HA3 0.461 4.421 3.960 -0.001 0.000 0.291 145 G C -1.345 173.688 174.900 0.222 0.000 1.424 145 G CA -0.610 44.673 45.100 0.305 0.000 0.786 145 G HN 0.513 nan 8.290 nan 0.000 0.485 146 E N -1.066 119.237 120.200 0.172 0.000 2.454 146 E HA 0.361 4.710 4.350 -0.001 0.000 0.279 146 E C -1.216 175.423 176.600 0.065 0.000 1.029 146 E CA -0.986 55.479 56.400 0.108 0.000 0.831 146 E CB 2.333 32.105 29.700 0.119 0.000 1.405 146 E HN 0.506 nan 8.360 nan 0.000 0.463 147 E N 1.761 121.985 120.200 0.040 0.000 2.905 147 E HA -0.150 4.199 4.350 -0.001 0.000 0.240 147 E C -0.458 176.151 176.600 0.015 0.000 0.990 147 E CA 0.865 57.279 56.400 0.024 0.000 0.954 147 E CB -0.385 29.324 29.700 0.014 0.000 0.908 147 E HN 0.557 nan 8.360 nan 0.000 0.532 148 N N 1.393 120.100 118.700 0.012 0.000 2.828 148 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 148 N C -1.017 174.491 175.510 -0.002 0.000 1.044 148 N CA 1.002 54.051 53.050 -0.001 0.000 0.851 148 N CB -1.236 37.244 38.487 -0.011 0.000 1.136 148 N HN 0.240 nan 8.380 nan 0.000 0.572 149 V N 0.521 120.443 119.914 0.013 0.000 3.049 149 V HA 0.732 4.851 4.120 -0.001 0.000 0.309 149 V C -0.804 175.320 176.094 0.051 0.000 1.148 149 V CA -0.994 61.308 62.300 0.003 0.000 0.990 149 V CB 2.399 34.196 31.823 -0.042 0.000 1.039 149 V HN 0.181 nan 8.190 nan 0.000 0.430 150 I N 1.060 121.659 120.570 0.049 0.000 2.689 150 I HA 0.635 4.804 4.170 -0.001 0.000 0.299 150 I C -1.179 175.019 176.117 0.135 0.000 1.059 150 I CA -0.969 60.418 61.300 0.145 0.000 1.055 150 I CB 1.385 39.472 38.000 0.144 0.000 1.243 150 I HN 0.409 nan 8.210 nan 0.000 0.425 151 Y N 2.407 122.805 120.300 0.163 0.000 2.299 151 Y HA 0.703 5.252 4.550 -0.001 0.000 0.326 151 Y C 1.043 177.130 175.900 0.311 0.000 1.164 151 Y CA 0.344 58.586 58.100 0.237 0.000 1.234 151 Y CB 1.583 40.204 38.460 0.269 0.000 1.219 151 Y HN 0.897 nan 8.280 nan 0.000 0.497 152 G N 1.689 110.708 108.800 0.364 0.000 2.552 152 G HA2 0.281 4.240 3.960 -0.001 0.000 0.318 152 G HA3 0.281 4.240 3.960 -0.001 0.000 0.318 152 G C 0.327 175.418 174.900 0.318 0.000 1.240 152 G CA -0.819 44.422 45.100 0.236 0.000 1.002 152 G HN 0.736 nan 8.290 nan 0.000 0.493 153 K N -1.312 119.130 120.400 0.070 0.000 2.211 153 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 153 K C 0.958 177.680 176.600 0.203 0.000 1.050 153 K CA 1.889 58.172 56.287 -0.006 0.000 0.945 153 K CB 0.047 32.450 32.500 -0.161 0.000 0.732 153 K HN 0.404 nan 8.250 nan 0.000 0.451 154 D N -0.230 120.263 120.400 0.155 0.000 2.369 154 D HA 0.186 4.825 4.640 -0.001 0.000 0.211 154 D C 0.808 177.191 176.300 0.137 0.000 1.077 154 D CA 0.302 54.383 54.000 0.134 0.000 0.842 154 D CB 0.833 41.676 40.800 0.071 0.000 0.947 154 D HN 0.368 nan 8.370 nan 0.000 0.509 155 G N -1.088 107.810 108.800 0.164 0.000 2.392 155 G HA2 0.368 4.328 3.960 -0.001 0.000 0.260 155 G HA3 0.368 4.328 3.960 -0.001 0.000 0.260 155 G C -1.947 172.879 174.900 -0.124 0.000 1.226 155 G CA -0.327 44.802 45.100 0.049 0.000 0.913 155 G HN 0.052 nan 8.290 nan 0.000 0.483 156 V N 0.519 120.284 119.914 -0.248 0.000 2.628 156 V HA 0.800 4.919 4.120 -0.001 0.000 0.306 156 V C -0.384 175.613 176.094 -0.160 0.000 1.045 156 V CA -0.307 61.770 62.300 -0.371 0.000 0.905 156 V CB 1.965 33.489 31.823 -0.499 0.000 0.997 156 V HN 0.910 nan 8.190 nan 0.000 0.436 157 T N 6.522 121.009 114.554 -0.111 0.000 2.881 157 T HA 0.451 4.801 4.350 -0.001 0.000 0.290 157 T C -2.923 171.755 174.700 -0.035 0.000 1.000 157 T CA -1.179 60.895 62.100 -0.045 0.000 0.978 157 T CB 2.094 70.964 68.868 0.003 0.000 0.997 157 T HN 0.481 nan 8.240 nan 0.000 0.443 158 P HA 0.298 nan 4.420 nan 0.000 0.271 158 P C 0.731 178.017 177.300 -0.023 0.000 1.216 158 P CA -0.359 62.722 63.100 -0.032 0.000 0.771 158 P CB 1.022 32.699 31.700 -0.039 0.000 0.864 159 I N 2.062 122.619 120.570 -0.021 0.000 2.335 159 I HA -0.261 3.908 4.170 -0.001 0.000 0.251 159 I C 2.523 178.596 176.117 -0.073 0.000 1.129 159 I CA 1.608 62.891 61.300 -0.028 0.000 1.402 159 I CB -0.442 37.541 38.000 -0.028 0.000 1.069 159 I HN 0.469 nan 8.210 nan 0.000 0.424 160 K N 0.812 121.165 120.400 -0.079 0.000 2.103 160 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 160 K C 1.549 178.077 176.600 -0.119 0.000 1.048 160 K CA 1.669 57.894 56.287 -0.103 0.000 0.930 160 K CB 0.022 32.473 32.500 -0.082 0.000 0.716 160 K HN 0.244 nan 8.250 nan 0.000 0.444 161 D N 0.495 120.836 120.400 -0.098 0.000 2.219 161 D HA -0.115 4.525 4.640 -0.001 0.000 0.205 161 D C 1.805 178.014 176.300 -0.152 0.000 0.970 161 D CA 0.778 54.697 54.000 -0.133 0.000 0.851 161 D CB 0.069 40.828 40.800 -0.069 0.000 0.943 161 D HN 0.239 nan 8.370 nan 0.000 0.488 162 L N 0.573 121.784 121.223 -0.021 0.000 2.044 162 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 162 L C 2.512 179.490 176.870 0.180 0.000 1.075 162 L CA 1.552 56.479 54.840 0.145 0.000 0.747 162 L CB -0.795 41.356 42.059 0.154 0.000 0.903 162 L HN 0.109 nan 8.230 nan 0.000 0.435 163 T N -2.763 111.760 114.554 -0.051 0.000 3.072 163 T HA 0.037 4.387 4.350 -0.001 0.000 0.266 163 T C 1.845 176.553 174.700 0.013 0.000 1.127 163 T CA 0.659 62.675 62.100 -0.139 0.000 1.107 163 T CB -0.116 68.399 68.868 -0.588 0.000 0.910 163 T HN 0.273 nan 8.240 nan 0.000 0.513 164 A N 2.032 124.767 122.820 -0.142 0.000 1.972 164 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 164 A C 2.124 179.583 177.584 -0.208 0.000 1.169 164 A CA 1.241 53.158 52.037 -0.200 0.000 0.635 164 A CB -1.010 17.812 19.000 -0.298 0.000 0.810 164 A HN 0.698 nan 8.150 nan 0.000 0.446 165 H N -1.952 117.059 119.070 -0.098 0.000 2.541 165 H HA -0.087 4.469 4.556 -0.001 0.000 0.289 165 H C 0.502 175.513 175.328 -0.529 0.000 1.054 165 H CA 1.104 56.948 56.048 -0.340 0.000 1.250 165 H CB -0.215 29.236 29.762 -0.518 0.000 1.369 165 H HN 0.658 nan 8.280 nan 0.000 0.578 166 F N -0.149 119.826 119.950 0.041 0.000 2.661 166 F HA 0.220 4.747 4.527 -0.000 0.000 0.306 166 F C 1.252 177.043 175.800 -0.015 0.000 1.094 166 F CA -0.393 57.603 58.000 -0.006 0.000 1.254 166 F CB 0.578 39.595 39.000 0.028 0.000 1.040 166 F HN -0.200 nan 8.300 nan 0.000 0.562 167 R N 0.844 121.400 120.500 0.092 0.000 2.265 167 R HA 0.450 4.789 4.340 -0.001 0.000 0.314 167 R C 1.231 177.545 176.300 0.023 0.000 1.053 167 R CA 0.644 56.773 56.100 0.048 0.000 0.931 167 R CB 0.255 30.558 30.300 0.005 0.000 1.024 167 R HN 0.391 nan 8.270 nan 0.000 0.457 168 G N 3.165 111.984 108.800 0.032 0.000 2.684 168 G HA2 -0.496 3.463 3.960 -0.001 0.000 0.332 168 G HA3 -0.496 3.463 3.960 -0.001 0.000 0.332 168 G C 0.940 175.849 174.900 0.015 0.000 1.306 168 G CA 0.798 45.911 45.100 0.023 0.000 1.002 168 G HN 0.852 nan 8.290 nan 0.000 0.545 169 A N -0.489 122.335 122.820 0.007 0.000 2.042 169 A HA -0.142 4.177 4.320 -0.001 0.000 0.222 169 A C 2.416 179.997 177.584 -0.006 0.000 1.167 169 A CA 2.397 54.436 52.037 0.003 0.000 0.649 169 A CB -0.458 18.541 19.000 -0.001 0.000 0.809 169 A HN 0.649 nan 8.150 nan 0.000 0.457 170 R N -2.125 118.366 120.500 -0.015 0.000 2.241 170 R HA -0.093 4.247 4.340 -0.001 0.000 0.224 170 R C 0.460 176.730 176.300 -0.050 0.000 1.101 170 R CA 1.170 57.248 56.100 -0.036 0.000 0.995 170 R CB -0.524 29.744 30.300 -0.053 0.000 0.870 170 R HN 0.506 nan 8.270 nan 0.000 0.463 171 C N 0.687 119.975 119.300 -0.020 0.000 3.104 171 C HA 0.225 4.684 4.460 -0.001 0.000 0.206 171 C C 1.111 176.116 174.990 0.024 0.000 1.429 171 C CA -0.884 58.129 59.018 -0.008 0.000 1.105 171 C CB -0.386 27.340 27.740 -0.024 0.000 1.904 171 C HN 0.355 nan 8.230 nan 0.000 0.626 172 K N 0.140 120.556 120.400 0.026 0.000 2.242 172 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 172 K C 1.671 178.302 176.600 0.051 0.000 1.045 172 K CA 2.179 58.488 56.287 0.037 0.000 0.930 172 K CB -0.044 32.476 32.500 0.033 0.000 0.726 172 K HN 0.713 nan 8.250 nan 0.000 0.462 173 T N 1.137 115.728 114.554 0.062 0.000 2.962 173 T HA -0.039 4.310 4.350 -0.001 0.000 0.270 173 T C 1.538 176.278 174.700 0.066 0.000 1.088 173 T CA 0.795 62.948 62.100 0.089 0.000 1.127 173 T CB 0.069 69.025 68.868 0.146 0.000 0.883 173 T HN 0.165 nan 8.240 nan 0.000 0.493 174 L N 0.394 121.628 121.223 0.018 0.000 2.640 174 L HA 0.344 4.683 4.340 -0.001 0.000 0.230 174 L C 0.173 177.046 176.870 0.006 0.000 1.123 174 L CA -0.188 54.631 54.840 -0.035 0.000 0.900 174 L CB 0.042 42.032 42.059 -0.116 0.000 1.146 174 L HN 0.193 nan 8.230 nan 0.000 0.484 175 L N 1.156 122.402 121.223 0.039 0.000 2.578 175 L HA -0.093 4.246 4.340 -0.001 0.000 0.279 175 L C 0.865 177.782 176.870 0.078 0.000 1.227 175 L CA 0.665 55.540 54.840 0.058 0.000 0.900 175 L CB 0.099 42.194 42.059 0.060 0.000 1.144 175 L HN 0.369 nan 8.230 nan 0.000 0.496 176 E N 0.332 120.593 120.200 0.102 0.000 3.801 176 E HA -0.198 4.152 4.350 -0.001 0.000 0.319 176 E C -0.478 176.234 176.600 0.188 0.000 0.784 176 E CA 0.880 57.380 56.400 0.166 0.000 1.183 176 E CB -0.618 29.177 29.700 0.158 0.000 1.601 176 E HN 0.604 nan 8.360 nan 0.000 0.441 177 K N 0.998 121.425 120.400 0.045 0.000 2.207 177 K HA 0.388 4.707 4.320 -0.001 0.000 0.255 177 K C -2.571 173.881 176.600 -0.246 0.000 0.941 177 K CA -2.013 54.203 56.287 -0.119 0.000 0.825 177 K CB 1.732 34.151 32.500 -0.135 0.000 1.119 177 K HN -0.151 nan 8.250 nan 0.000 0.430 178 P HA 0.077 nan 4.420 nan 0.000 0.271 178 P C -1.276 175.934 177.300 -0.151 0.000 1.226 178 P CA -0.151 62.686 63.100 -0.439 0.000 0.765 178 P CB 0.516 31.797 31.700 -0.697 0.000 0.835 179 K N 3.469 123.843 120.400 -0.043 0.000 2.334 179 K HA 0.398 4.718 4.320 -0.001 0.000 0.265 179 K C -0.627 175.990 176.600 0.028 0.000 1.039 179 K CA -0.781 55.528 56.287 0.038 0.000 0.920 179 K CB 0.750 33.330 32.500 0.134 0.000 1.160 179 K HN 0.302 nan 8.250 nan 0.000 0.451 180 L N 4.053 125.190 121.223 -0.143 0.000 2.282 180 L HA 0.463 4.802 4.340 -0.001 0.000 0.288 180 L C -0.716 175.865 176.870 -0.481 0.000 1.033 180 L CA -0.247 54.462 54.840 -0.218 0.000 0.807 180 L CB 0.140 42.137 42.059 -0.103 0.000 1.209 180 L HN 0.432 nan 8.230 nan 0.000 0.423 181 F N 3.648 123.412 119.950 -0.310 0.000 2.445 181 F HA 0.493 5.020 4.527 -0.001 0.000 0.348 181 F C -0.391 175.228 175.800 -0.301 0.000 1.125 181 F CA -0.444 57.433 58.000 -0.205 0.000 0.983 181 F CB 1.015 39.947 39.000 -0.114 0.000 1.198 181 F HN 0.166 nan 8.300 nan 0.000 0.436 182 F N 4.609 124.544 119.950 -0.025 0.000 2.404 182 F HA 0.551 5.078 4.527 -0.001 0.000 0.354 182 F C 0.060 175.868 175.800 0.012 0.000 1.122 182 F CA -0.833 57.161 58.000 -0.010 0.000 1.080 182 F CB 1.008 39.965 39.000 -0.072 0.000 1.131 182 F HN 0.180 nan 8.300 nan 0.000 0.471 183 I N 3.457 124.132 120.570 0.176 0.000 2.437 183 I HA 0.212 4.381 4.170 -0.001 0.000 0.279 183 I C -0.672 175.508 176.117 0.105 0.000 1.028 183 I CA -0.876 60.502 61.300 0.130 0.000 1.142 183 I CB 1.528 39.593 38.000 0.109 0.000 1.266 183 I HN 0.417 nan 8.210 nan 0.000 0.461 184 Q N 6.475 126.329 119.800 0.090 0.000 2.456 184 Q HA 0.735 5.074 4.340 -0.001 0.000 0.234 184 Q C -1.139 174.899 176.000 0.063 0.000 1.061 184 Q CA -0.285 55.559 55.803 0.068 0.000 0.896 184 Q CB 1.014 29.781 28.738 0.049 0.000 1.233 184 Q HN 0.754 nan 8.270 nan 0.000 0.506 185 A N 2.416 125.277 122.820 0.068 0.000 2.582 185 A HA 0.510 4.830 4.320 -0.001 0.000 0.297 185 A C -0.672 176.955 177.584 0.073 0.000 1.059 185 A CA -0.798 51.285 52.037 0.076 0.000 0.705 185 A CB 0.436 19.500 19.000 0.107 0.000 1.279 185 A HN 0.677 nan 8.150 nan 0.000 0.404 186 C N 0.804 120.148 119.300 0.075 0.000 2.702 186 C HA 0.357 4.817 4.460 -0.001 0.000 0.411 186 C C 1.476 176.505 174.990 0.065 0.000 1.286 186 C CA -0.012 59.043 59.018 0.061 0.000 1.979 186 C CB -0.430 27.341 27.740 0.053 0.000 2.728 186 C HN 0.830 nan 8.230 nan 0.000 0.652 187 R N 1.174 121.703 120.500 0.048 0.000 2.629 187 R HA 0.447 4.786 4.340 -0.001 0.000 0.408 187 R C 0.484 176.805 176.300 0.034 0.000 1.057 187 R CA 0.351 56.478 56.100 0.044 0.000 1.119 187 R CB 0.565 30.886 30.300 0.035 0.000 1.403 187 R HN 1.057 nan 8.270 nan 0.000 0.576 188 G N -0.075 108.744 108.800 0.032 0.000 2.362 188 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.288 188 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.288 188 G C 0.081 174.988 174.900 0.012 0.000 1.305 188 G CA -0.155 44.957 45.100 0.021 0.000 0.910 188 G HN -0.011 nan 8.290 nan 0.000 0.518 189 T N -1.849 112.708 114.554 0.005 0.000 3.085 189 T HA 0.389 4.738 4.350 -0.001 0.000 0.264 189 T C 0.355 175.056 174.700 0.001 0.000 1.019 189 T CA 0.261 62.360 62.100 -0.001 0.000 0.910 189 T CB 0.408 69.271 68.868 -0.009 0.000 1.059 189 T HN 0.443 nan 8.240 nan 0.000 0.542 190 E N 1.475 121.678 120.200 0.004 0.000 2.415 190 E HA 0.285 4.634 4.350 -0.001 0.000 0.262 190 E C -0.516 176.087 176.600 0.005 0.000 1.038 190 E CA 0.105 56.507 56.400 0.005 0.000 0.921 190 E CB 0.972 30.676 29.700 0.006 0.000 0.950 190 E HN 0.493 nan 8.360 nan 0.000 0.438 191 L N 2.347 123.573 121.223 0.004 0.000 2.362 191 L HA 0.233 4.573 4.340 -0.001 0.000 0.275 191 L C 0.094 176.967 176.870 0.006 0.000 0.998 191 L CA -0.814 54.029 54.840 0.005 0.000 0.820 191 L CB 1.807 43.868 42.059 0.003 0.000 1.270 191 L HN 0.305 nan 8.230 nan 0.000 0.415 192 D N 2.536 122.940 120.400 0.007 0.000 2.336 192 D HA 0.034 4.673 4.640 -0.001 0.000 0.249 192 D C 0.316 176.620 176.300 0.006 0.000 1.213 192 D CA -0.057 53.947 54.000 0.007 0.000 0.870 192 D CB 1.262 42.068 40.800 0.009 0.000 1.076 192 D HN 0.477 nan 8.370 nan 0.000 0.483 193 D N 2.839 123.242 120.400 0.005 0.000 2.224 193 D HA 0.072 4.711 4.640 -0.001 0.000 0.205 193 D C 1.337 177.639 176.300 0.005 0.000 0.965 193 D CA 0.769 54.772 54.000 0.005 0.000 0.852 193 D CB 0.220 41.023 40.800 0.004 0.000 0.947 193 D HN 0.702 nan 8.370 nan 0.000 0.494 194 G N 0.458 109.261 108.800 0.006 0.000 2.655 194 G HA2 0.021 3.980 3.960 -0.001 0.000 0.680 194 G HA3 0.021 3.980 3.960 -0.001 0.000 0.680 194 G C -1.199 173.704 174.900 0.005 0.000 1.302 194 G CA -0.320 44.783 45.100 0.006 0.000 0.872 194 G HN 0.258 nan 8.290 nan 0.000 0.540 195 I N -0.955 119.618 120.570 0.005 0.000 2.947 195 I HA 0.666 4.836 4.170 -0.001 0.000 0.301 195 I C 0.091 176.211 176.117 0.004 0.000 1.453 195 I CA 0.638 61.941 61.300 0.005 0.000 0.984 195 I CB 1.765 39.768 38.000 0.005 0.000 1.333 195 I HN 1.693 nan 8.210 nan 0.000 0.475 196 Q N 0.000 119.802 119.800 0.004 0.000 2.315 196 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 196 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 196 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 196 Q HN 0.000 nan 8.270 nan 0.000 0.481