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 3cr3_1_D DATA FIRST_RESID 3 DATA SEQUENCE YGIVIVSHSP EIASGLKKLI REVAKNISLT AIGGLENGEI GTSFDRVXNA DATA SEQUENCE IEENEADNLL TFFDLGSARX NLDLVSEXTD KELTIFNVPL IEGAYTASAL DATA SEQUENCE LEAGATFEAI KEQLEKXLIE K 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.938 175.900 0.063 0.000 1.272 3 Y CA 0.000 58.133 58.100 0.054 0.000 1.940 3 Y CB 0.000 38.521 38.460 0.101 0.000 1.050 4 G N 1.575 110.529 108.800 0.257 0.000 2.690 4 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 4 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 4 G C -2.138 172.895 174.900 0.220 0.000 1.403 4 G CA -0.811 44.396 45.100 0.179 0.000 0.864 4 G HN 0.356 nan 8.290 nan 0.000 0.480 5 I N 1.061 121.745 120.570 0.189 0.000 2.406 5 I HA 0.447 4.617 4.170 0.000 0.000 0.290 5 I C -0.509 175.737 176.117 0.215 0.000 0.999 5 I CA -0.862 60.588 61.300 0.250 0.000 1.124 5 I CB 1.475 39.590 38.000 0.190 0.000 1.289 5 I HN 0.103 nan 8.210 nan 0.000 0.441 6 V N 7.307 127.384 119.914 0.271 0.000 2.487 6 V HA 0.507 4.627 4.120 0.000 0.000 0.298 6 V C -0.028 176.236 176.094 0.283 0.000 1.028 6 V CA -0.553 61.871 62.300 0.208 0.000 0.860 6 V CB 2.495 34.403 31.823 0.142 0.000 0.991 6 V HN 0.467 nan 8.190 nan 0.000 0.427 7 I N 4.588 125.284 120.570 0.210 0.000 2.404 7 I HA 0.540 4.710 4.170 0.000 0.000 0.293 7 I C -0.689 175.527 176.117 0.166 0.000 0.992 7 I CA -0.663 60.768 61.300 0.217 0.000 1.149 7 I CB 2.052 40.137 38.000 0.141 0.000 1.315 7 I HN 0.308 nan 8.210 nan 0.000 0.446 8 V N 5.171 125.203 119.914 0.198 0.000 2.444 8 V HA 0.501 4.621 4.120 0.000 0.000 0.294 8 V C -0.243 175.957 176.094 0.177 0.000 1.022 8 V CA -0.367 62.028 62.300 0.157 0.000 0.850 8 V CB 1.633 33.547 31.823 0.152 0.000 0.992 8 V HN 0.760 nan 8.190 nan 0.000 0.426 9 S N 1.644 117.420 115.700 0.125 0.000 2.634 9 S HA 0.551 5.021 4.470 0.000 0.000 0.296 9 S C 0.409 175.077 174.600 0.112 0.000 1.104 9 S CA -0.453 57.841 58.200 0.157 0.000 0.920 9 S CB 1.375 64.651 63.200 0.127 0.000 1.111 9 S HN 0.820 nan 8.310 nan 0.000 0.493 10 H N 0.862 119.981 119.070 0.082 0.000 2.546 10 H HA 0.270 4.826 4.556 0.000 0.000 0.277 10 H C 0.587 175.945 175.328 0.050 0.000 1.004 10 H CA 1.153 57.239 56.048 0.064 0.000 1.231 10 H CB 0.280 30.079 29.762 0.062 0.000 1.382 10 H HN 0.298 nan 8.280 nan 0.000 0.580 11 S N 0.541 116.327 115.700 0.143 0.000 2.519 11 S HA 0.197 4.668 4.470 0.000 0.000 0.309 11 S C -1.854 172.783 174.600 0.062 0.000 1.100 11 S CA -1.862 56.393 58.200 0.091 0.000 1.059 11 S CB 1.492 64.741 63.200 0.082 0.000 1.008 11 S HN -0.085 nan 8.310 nan 0.000 0.478 12 P HA -0.117 nan 4.420 nan 0.000 0.216 12 P C 0.803 178.123 177.300 0.032 0.000 1.150 12 P CA 1.259 64.380 63.100 0.034 0.000 0.837 12 P CB 0.212 31.929 31.700 0.027 0.000 0.786 13 E N -0.377 119.842 120.200 0.032 0.000 2.072 13 E HA -0.059 4.292 4.350 0.000 0.000 0.190 13 E C 2.284 178.900 176.600 0.028 0.000 0.982 13 E CA 0.578 56.994 56.400 0.027 0.000 0.803 13 E CB -0.464 29.250 29.700 0.023 0.000 0.755 13 E HN 0.214 nan 8.360 nan 0.000 0.453 14 I N 1.459 122.050 120.570 0.035 0.000 2.118 14 I HA -0.337 3.833 4.170 0.000 0.000 0.241 14 I C 2.618 178.757 176.117 0.037 0.000 1.070 14 I CA 1.177 62.498 61.300 0.036 0.000 1.327 14 I CB -0.465 37.564 38.000 0.048 0.000 1.034 14 I HN 0.106 nan 8.210 nan 0.000 0.405 15 A N -0.091 122.756 122.820 0.045 0.000 1.892 15 A HA -0.299 4.021 4.320 0.000 0.000 0.218 15 A C 2.516 180.120 177.584 0.034 0.000 1.188 15 A CA 2.598 54.662 52.037 0.045 0.000 0.631 15 A CB -0.957 18.071 19.000 0.046 0.000 0.822 15 A HN 0.448 nan 8.150 nan 0.000 0.447 16 S N -0.903 114.814 115.700 0.028 0.000 2.368 16 S HA 0.014 4.484 4.470 0.000 0.000 0.224 16 S C 2.053 176.665 174.600 0.019 0.000 1.029 16 S CA 1.638 59.852 58.200 0.022 0.000 0.988 16 S CB -0.722 62.489 63.200 0.019 0.000 0.838 16 S HN 0.707 nan 8.310 nan 0.000 0.462 17 G N 1.450 110.261 108.800 0.018 0.000 2.422 17 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 17 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 17 G C 1.386 176.295 174.900 0.015 0.000 1.146 17 G CA 1.060 46.168 45.100 0.014 0.000 0.769 17 G HN 0.498 nan 8.290 nan 0.000 0.547 18 L N 0.731 121.965 121.223 0.018 0.000 2.072 18 L HA 0.167 4.507 4.340 0.000 0.000 0.205 18 L C 2.628 179.512 176.870 0.023 0.000 1.079 18 L CA 2.206 57.057 54.840 0.019 0.000 0.752 18 L CB -0.654 41.415 42.059 0.016 0.000 0.906 18 L HN 0.237 nan 8.230 nan 0.000 0.436 19 K N -0.513 119.900 120.400 0.022 0.000 2.063 19 K HA -0.240 4.080 4.320 0.000 0.000 0.208 19 K C 2.164 178.775 176.600 0.018 0.000 1.048 19 K CA 1.738 58.037 56.287 0.019 0.000 0.928 19 K CB -0.033 32.480 32.500 0.021 0.000 0.713 19 K HN 0.300 nan 8.250 nan 0.000 0.442 20 K N 0.304 120.716 120.400 0.020 0.000 2.025 20 K HA -0.149 4.171 4.320 0.000 0.000 0.207 20 K C 2.118 178.734 176.600 0.028 0.000 1.049 20 K CA 1.178 57.477 56.287 0.019 0.000 0.933 20 K CB -0.202 32.307 32.500 0.015 0.000 0.714 20 K HN 0.078 nan 8.250 nan 0.000 0.438 21 L N 1.676 122.921 121.223 0.037 0.000 1.989 21 L HA -0.186 4.155 4.340 0.000 0.000 0.211 21 L C 1.955 178.889 176.870 0.107 0.000 1.071 21 L CA 1.661 56.541 54.840 0.066 0.000 0.749 21 L CB -0.287 41.807 42.059 0.058 0.000 0.890 21 L HN 0.159 nan 8.230 nan 0.000 0.431 22 I N -1.033 119.586 120.570 0.082 0.000 2.286 22 I HA -0.247 3.923 4.170 0.000 0.000 0.248 22 I C 2.418 178.525 176.117 -0.017 0.000 1.115 22 I CA 0.622 61.934 61.300 0.021 0.000 1.392 22 I CB -0.392 37.593 38.000 -0.025 0.000 1.065 22 I HN 0.244 nan 8.210 nan 0.000 0.418 23 R N 0.952 121.453 120.500 0.001 0.000 2.152 23 R HA -0.149 4.191 4.340 0.000 0.000 0.232 23 R C 1.871 178.169 176.300 -0.004 0.000 1.117 23 R CA 1.016 57.113 56.100 -0.005 0.000 0.981 23 R CB -0.593 29.708 30.300 0.003 0.000 0.870 23 R HN 0.519 nan 8.270 nan 0.000 0.451 24 E N 0.233 120.441 120.200 0.013 0.000 2.209 24 E HA -0.129 4.222 4.350 0.000 0.000 0.196 24 E C 1.513 178.114 176.600 0.002 0.000 0.993 24 E CA 1.630 58.041 56.400 0.018 0.000 0.819 24 E CB 0.209 29.936 29.700 0.044 0.000 0.745 24 E HN 0.271 nan 8.360 nan 0.000 0.477 25 V N -4.255 115.641 119.914 -0.030 0.000 3.477 25 V HA 0.542 4.662 4.120 0.000 0.000 0.297 25 V C 0.462 176.490 176.094 -0.110 0.000 1.433 25 V CA 0.148 62.398 62.300 -0.083 0.000 1.052 25 V CB 0.908 32.624 31.823 -0.178 0.000 0.895 25 V HN 0.057 nan 8.190 nan 0.000 0.438 26 A N 0.284 123.054 122.820 -0.083 0.000 3.307 26 A HA 0.551 4.871 4.320 0.000 0.000 0.289 26 A C 0.753 178.314 177.584 -0.038 0.000 1.138 26 A CA -0.396 51.597 52.037 -0.073 0.000 0.860 26 A CB 0.549 19.488 19.000 -0.103 0.000 1.318 26 A HN -0.007 nan 8.150 nan 0.000 0.551 27 K N 0.363 120.747 120.400 -0.026 0.000 2.288 27 K HA -0.027 4.293 4.320 0.000 0.000 0.201 27 K C 0.789 177.385 176.600 -0.006 0.000 1.048 27 K CA 1.596 57.875 56.287 -0.012 0.000 0.956 27 K CB -0.028 32.467 32.500 -0.009 0.000 0.746 27 K HN 0.783 nan 8.250 nan 0.000 0.461 28 N N 0.191 118.887 118.700 -0.006 0.000 2.250 28 N HA 0.107 4.847 4.740 0.000 0.000 0.190 28 N C 0.526 176.043 175.510 0.011 0.000 1.116 28 N CA -0.198 52.854 53.050 0.003 0.000 0.881 28 N CB 0.335 38.824 38.487 0.003 0.000 1.006 28 N HN 0.161 nan 8.380 nan 0.000 0.491 29 I N -0.751 119.825 120.570 0.010 0.000 2.882 29 I HA 0.222 4.393 4.170 0.000 0.000 0.286 29 I C -0.104 176.032 176.117 0.033 0.000 1.139 29 I CA -0.521 60.795 61.300 0.026 0.000 1.379 29 I CB 0.762 38.775 38.000 0.023 0.000 1.410 29 I HN -0.192 nan 8.210 nan 0.000 0.594 30 S N 5.642 121.371 115.700 0.049 0.000 2.443 30 S HA 0.417 4.888 4.470 0.000 0.000 0.284 30 S C -0.376 174.260 174.600 0.059 0.000 1.206 30 S CA -0.360 57.869 58.200 0.049 0.000 1.074 30 S CB 0.106 63.338 63.200 0.054 0.000 0.963 30 S HN 0.475 nan 8.310 nan 0.000 0.501 31 L N 4.649 125.900 121.223 0.047 0.000 2.441 31 L HA 0.519 4.859 4.340 0.000 0.000 0.270 31 L C -0.706 176.193 176.870 0.048 0.000 0.973 31 L CA 0.092 54.963 54.840 0.052 0.000 0.842 31 L CB 1.863 43.941 42.059 0.032 0.000 1.239 31 L HN 0.518 nan 8.230 nan 0.000 0.406 32 T N 3.923 118.515 114.554 0.063 0.000 2.807 32 T HA 0.883 5.233 4.350 0.000 0.000 0.279 32 T C -0.624 174.115 174.700 0.065 0.000 0.993 32 T CA -0.375 61.757 62.100 0.053 0.000 0.970 32 T CB 1.654 70.551 68.868 0.048 0.000 0.950 32 T HN 0.783 nan 8.240 nan 0.000 0.441 33 A N 3.591 126.441 122.820 0.050 0.000 2.385 33 A HA 0.802 5.122 4.320 0.000 0.000 0.290 33 A C -0.506 177.104 177.584 0.043 0.000 1.094 33 A CA -0.882 51.188 52.037 0.056 0.000 0.729 33 A CB 0.351 19.380 19.000 0.047 0.000 1.194 33 A HN 0.947 nan 8.150 nan 0.000 0.442 34 I N -0.052 120.546 120.570 0.048 0.000 2.545 34 I HA 0.963 5.133 4.170 0.000 0.000 0.292 34 I C 0.035 176.174 176.117 0.036 0.000 1.040 34 I CA -0.893 60.426 61.300 0.031 0.000 1.068 34 I CB 2.532 40.540 38.000 0.014 0.000 1.251 34 I HN 0.625 nan 8.210 nan 0.000 0.424 35 G N 2.616 111.432 108.800 0.027 0.000 2.667 35 G HA2 0.726 4.686 3.960 0.000 0.000 0.298 35 G HA3 0.726 4.686 3.960 0.000 0.000 0.298 35 G C -0.369 174.540 174.900 0.016 0.000 1.377 35 G CA -0.465 44.653 45.100 0.029 0.000 0.964 35 G HN 1.429 nan 8.290 nan 0.000 0.493 36 G N -0.731 108.071 108.800 0.004 0.000 2.760 36 G HA2 0.017 3.977 3.960 0.000 0.000 0.246 36 G HA3 0.017 3.977 3.960 0.000 0.000 0.246 36 G C -0.130 174.766 174.900 -0.007 0.000 1.359 36 G CA -0.265 44.840 45.100 0.008 0.000 0.861 36 G HN 1.012 nan 8.290 nan 0.000 0.541 37 L N -0.270 120.956 121.223 0.005 0.000 2.448 37 L HA 0.491 4.831 4.340 0.000 0.000 0.258 37 L C 1.896 178.771 176.870 0.008 0.000 1.104 37 L CA -0.599 54.244 54.840 0.005 0.000 0.800 37 L CB 0.594 42.661 42.059 0.013 0.000 1.241 37 L HN 0.754 nan 8.230 nan 0.000 0.472 38 E N 0.953 121.159 120.200 0.008 0.000 2.097 38 E HA -0.232 4.118 4.350 0.000 0.000 0.196 38 E C 1.364 177.970 176.600 0.010 0.000 1.000 38 E CA 1.668 58.073 56.400 0.008 0.000 0.804 38 E CB -0.288 29.418 29.700 0.010 0.000 0.740 38 E HN 0.659 nan 8.360 nan 0.000 0.454 39 N N -0.629 118.078 118.700 0.012 0.000 2.449 39 N HA 0.034 4.774 4.740 0.000 0.000 0.191 39 N C 1.005 176.524 175.510 0.015 0.000 1.161 39 N CA 0.878 53.936 53.050 0.013 0.000 0.863 39 N CB 0.319 38.815 38.487 0.014 0.000 0.980 39 N HN 0.184 nan 8.380 nan 0.000 0.458 40 G N -0.753 108.057 108.800 0.015 0.000 2.184 40 G HA2 -0.337 3.624 3.960 0.000 0.000 0.264 40 G HA3 -0.337 3.624 3.960 0.000 0.000 0.264 40 G C -0.137 174.777 174.900 0.024 0.000 0.975 40 G CA 0.393 45.504 45.100 0.018 0.000 0.642 40 G HN 0.588 nan 8.290 nan 0.000 0.536 41 E N 0.287 120.502 120.200 0.025 0.000 2.374 41 E HA 0.506 4.856 4.350 0.000 0.000 0.260 41 E C 1.294 177.919 176.600 0.043 0.000 1.101 41 E CA -0.797 55.623 56.400 0.032 0.000 0.907 41 E CB 0.265 29.983 29.700 0.030 0.000 1.014 41 E HN 0.175 nan 8.360 nan 0.000 0.427 42 I N 2.816 123.421 120.570 0.057 0.000 2.752 42 I HA 0.284 4.454 4.170 0.000 0.000 0.289 42 I C 0.937 177.119 176.117 0.107 0.000 1.197 42 I CA 1.090 62.444 61.300 0.091 0.000 1.432 42 I CB -0.842 37.216 38.000 0.095 0.000 1.359 42 I HN 0.594 nan 8.210 nan 0.000 0.571 43 G N 4.834 113.700 108.800 0.110 0.000 2.337 43 G HA2 0.304 4.264 3.960 0.000 0.000 0.298 43 G HA3 0.304 4.264 3.960 0.000 0.000 0.298 43 G C -0.969 173.813 174.900 -0.197 0.000 1.335 43 G CA -0.574 44.547 45.100 0.035 0.000 0.875 43 G HN 0.682 nan 8.290 nan 0.000 0.579 44 T N -1.846 112.554 114.554 -0.256 0.000 2.864 44 T HA 0.655 5.005 4.350 0.000 0.000 0.299 44 T C -0.128 174.528 174.700 -0.073 0.000 1.011 44 T CA -0.050 61.903 62.100 -0.245 0.000 0.975 44 T CB 1.468 70.115 68.868 -0.368 0.000 0.962 44 T HN 1.411 nan 8.240 nan 0.000 0.448 45 S N 3.288 118.966 115.700 -0.036 0.000 2.452 45 S HA 0.322 4.792 4.470 0.000 0.000 0.284 45 S C 0.795 175.420 174.600 0.042 0.000 1.171 45 S CA -0.935 57.277 58.200 0.020 0.000 1.064 45 S CB -0.093 63.112 63.200 0.008 0.000 0.967 45 S HN 0.650 nan 8.310 nan 0.000 0.484 46 F N 4.908 124.839 119.950 -0.032 0.000 2.126 46 F HA -0.113 4.414 4.527 0.000 0.000 0.299 46 F C 1.576 177.366 175.800 -0.017 0.000 1.096 46 F CA 2.011 59.996 58.000 -0.026 0.000 1.255 46 F CB -0.169 38.818 39.000 -0.023 0.000 0.997 46 F HN 0.612 nan 8.300 nan 0.000 0.479 47 D N 0.235 120.611 120.400 -0.039 0.000 2.117 47 D HA -0.147 4.493 4.640 0.000 0.000 0.197 47 D C 2.375 178.570 176.300 -0.175 0.000 0.987 47 D CA 1.007 54.933 54.000 -0.125 0.000 0.829 47 D CB -0.337 40.477 40.800 0.023 0.000 0.961 47 D HN 0.316 nan 8.370 nan 0.000 0.460 48 R N 0.733 121.166 120.500 -0.111 0.000 2.081 48 R HA -0.017 4.323 4.340 0.000 0.000 0.235 48 R C 1.305 177.527 176.300 -0.130 0.000 1.131 48 R CA 0.239 56.284 56.100 -0.092 0.000 0.960 48 R CB -0.873 29.397 30.300 -0.050 0.000 0.856 48 R HN 0.136 nan 8.270 nan 0.000 0.436 52 A N 1.221 124.000 122.820 -0.068 0.000 2.019 52 A HA 0.038 4.358 4.320 0.000 0.000 0.219 52 A C 1.685 179.255 177.584 -0.023 0.000 1.164 52 A CA 1.048 53.065 52.037 -0.033 0.000 0.644 52 A CB -0.417 18.570 19.000 -0.021 0.000 0.805 52 A HN 0.219 nan 8.150 nan 0.000 0.449 53 I N -0.022 120.522 120.570 -0.044 0.000 2.406 53 I HA -0.138 4.032 4.170 0.000 0.000 0.249 53 I C 2.169 178.270 176.117 -0.027 0.000 1.122 53 I CA 1.217 62.499 61.300 -0.029 0.000 1.431 53 I CB -1.492 36.482 38.000 -0.045 0.000 1.087 53 I HN 0.456 nan 8.210 nan 0.000 0.424 54 E N 0.553 120.730 120.200 -0.039 0.000 2.107 54 E HA -0.174 4.176 4.350 0.000 0.000 0.191 54 E C 2.016 178.604 176.600 -0.020 0.000 0.982 54 E CA 0.747 57.129 56.400 -0.031 0.000 0.809 54 E CB -0.017 29.661 29.700 -0.037 0.000 0.756 54 E HN 0.456 nan 8.360 nan 0.000 0.459 55 E N 0.912 121.101 120.200 -0.019 0.000 2.106 55 E HA -0.092 4.259 4.350 0.000 0.000 0.192 55 E C 0.863 177.462 176.600 -0.001 0.000 0.984 55 E CA 0.140 56.534 56.400 -0.010 0.000 0.806 55 E CB 0.005 29.700 29.700 -0.009 0.000 0.750 55 E HN 0.111 nan 8.360 nan 0.000 0.458 56 N N 1.220 119.923 118.700 0.004 0.000 2.454 56 N HA -0.085 4.655 4.740 0.000 0.000 0.254 56 N C 0.346 175.859 175.510 0.006 0.000 1.228 56 N CA 0.374 53.433 53.050 0.015 0.000 0.900 56 N CB 1.200 39.705 38.487 0.031 0.000 1.089 56 N HN -0.054 nan 8.380 nan 0.000 0.449 57 E N 1.326 121.531 120.200 0.008 0.000 2.371 57 E HA 0.170 4.520 4.350 0.000 0.000 0.194 57 E C 0.015 176.608 176.600 -0.011 0.000 1.012 57 E CA 0.119 56.518 56.400 -0.002 0.000 0.860 57 E CB 0.115 29.815 29.700 0.001 0.000 0.811 57 E HN 0.633 nan 8.360 nan 0.000 0.502 58 A N 0.576 123.394 122.820 -0.004 0.000 2.287 58 A HA 0.229 4.549 4.320 0.000 0.000 0.273 58 A C 0.230 177.788 177.584 -0.043 0.000 1.091 58 A CA -0.288 51.733 52.037 -0.026 0.000 0.817 58 A CB 0.391 19.393 19.000 0.004 0.000 1.069 58 A HN -0.008 nan 8.150 nan 0.000 0.492 59 D N -0.449 119.897 120.400 -0.090 0.000 2.454 59 D HA 0.081 4.721 4.640 0.000 0.000 0.214 59 D C -0.453 175.779 176.300 -0.113 0.000 1.088 59 D CA 0.502 54.445 54.000 -0.094 0.000 0.855 59 D CB 0.160 40.895 40.800 -0.109 0.000 1.025 59 D HN 0.509 nan 8.370 nan 0.000 0.502 60 N N 1.157 119.765 118.700 -0.154 0.000 2.443 60 N HA 0.345 5.085 4.740 0.000 0.000 0.269 60 N C -0.814 174.739 175.510 0.072 0.000 0.985 60 N CA -0.232 52.752 53.050 -0.111 0.000 0.921 60 N CB 2.463 40.767 38.487 -0.305 0.000 1.195 60 N HN -0.068 nan 8.380 nan 0.000 0.492 61 L N 3.044 124.328 121.223 0.102 0.000 2.333 61 L HA 0.477 4.817 4.340 0.000 0.000 0.280 61 L C -0.735 176.275 176.870 0.233 0.000 1.004 61 L CA -0.948 53.990 54.840 0.162 0.000 0.820 61 L CB 1.578 43.693 42.059 0.093 0.000 1.247 61 L HN 0.241 nan 8.230 nan 0.000 0.416 62 L N 3.411 124.841 121.223 0.344 0.000 2.260 62 L HA 0.447 4.787 4.340 0.000 0.000 0.289 62 L C 0.579 177.583 176.870 0.223 0.000 1.057 62 L CA 0.135 55.239 54.840 0.440 0.000 0.811 62 L CB 1.318 43.718 42.059 0.567 0.000 1.184 62 L HN 0.612 nan 8.230 nan 0.000 0.429 63 T N -0.354 114.157 114.554 -0.071 0.000 2.885 63 T HA 0.828 5.178 4.350 0.000 0.000 0.285 63 T C -0.571 173.846 174.700 -0.472 0.000 1.019 63 T CA -0.622 61.419 62.100 -0.098 0.000 1.010 63 T CB 1.264 70.150 68.868 0.030 0.000 1.022 63 T HN 0.089 nan 8.240 nan 0.000 0.466 64 F N 1.742 121.848 119.950 0.259 0.000 2.578 64 F HA 0.753 5.280 4.527 0.000 0.000 0.311 64 F C -0.667 175.255 175.800 0.204 0.000 1.094 64 F CA -1.297 56.808 58.000 0.175 0.000 0.923 64 F CB 2.086 41.128 39.000 0.071 0.000 1.230 64 F HN 0.846 nan 8.300 nan 0.000 0.450 65 F N -1.054 119.048 119.950 0.254 0.000 2.643 65 F HA 0.623 5.150 4.527 0.000 0.000 0.314 65 F C 0.033 175.937 175.800 0.173 0.000 1.096 65 F CA -1.094 57.014 58.000 0.179 0.000 0.953 65 F CB 0.919 39.998 39.000 0.131 0.000 1.345 65 F HN 0.386 nan 8.300 nan 0.000 0.468 66 D N 0.930 121.525 120.400 0.325 0.000 2.232 66 D HA 0.148 4.788 4.640 0.000 0.000 0.220 66 D C 0.137 176.629 176.300 0.320 0.000 0.982 66 D CA 1.209 55.335 54.000 0.209 0.000 0.892 66 D CB 0.003 40.910 40.800 0.178 0.000 1.040 66 D HN 0.295 nan 8.370 nan 0.000 0.463 67 L N -0.359 121.119 121.223 0.425 0.000 2.303 67 L HA 0.581 4.922 4.340 0.000 0.000 0.266 67 L C 1.812 178.873 176.870 0.318 0.000 1.011 67 L CA -0.464 54.547 54.840 0.285 0.000 0.818 67 L CB 1.355 43.406 42.059 -0.014 0.000 1.326 67 L HN 0.178 nan 8.230 nan 0.000 0.435 68 G N -0.295 108.607 108.800 0.170 0.000 2.469 68 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 68 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 68 G C 1.339 176.221 174.900 -0.031 0.000 1.136 68 G CA 1.328 46.445 45.100 0.029 0.000 0.759 68 G HN 0.714 nan 8.290 nan 0.000 0.562 69 S N 1.135 116.886 115.700 0.085 0.000 2.399 69 S HA 0.138 4.609 4.470 0.000 0.000 0.231 69 S C 2.571 177.201 174.600 0.050 0.000 1.022 69 S CA 1.409 59.661 58.200 0.087 0.000 0.983 69 S CB -0.404 62.909 63.200 0.188 0.000 0.803 69 S HN 0.612 nan 8.310 nan 0.000 0.480 70 A N 2.283 125.176 122.820 0.121 0.000 1.898 70 A HA 0.058 4.378 4.320 0.000 0.000 0.216 70 A C 1.619 179.140 177.584 -0.105 0.000 1.181 70 A CA 0.619 52.692 52.037 0.060 0.000 0.620 70 A CB -0.604 18.545 19.000 0.249 0.000 0.819 70 A HN 0.526 nan 8.150 nan 0.000 0.442 74 L N 1.518 122.742 121.223 0.002 0.000 2.042 74 L HA -0.143 4.197 4.340 0.000 0.000 0.210 74 L C 1.855 178.720 176.870 -0.009 0.000 1.076 74 L CA 1.762 56.597 54.840 -0.009 0.000 0.749 74 L CB -0.293 41.755 42.059 -0.018 0.000 0.893 74 L HN 0.275 nan 8.230 nan 0.000 0.432 75 D N -0.286 120.094 120.400 -0.034 0.000 2.117 75 D HA -0.169 4.471 4.640 0.000 0.000 0.198 75 D C 2.120 178.429 176.300 0.015 0.000 0.982 75 D CA 0.974 54.956 54.000 -0.030 0.000 0.828 75 D CB 0.112 40.875 40.800 -0.061 0.000 0.967 75 D HN -0.016 nan 8.370 nan 0.000 0.464 76 L N -0.056 121.201 121.223 0.057 0.000 1.971 76 L HA -0.169 4.171 4.340 0.000 0.000 0.215 76 L C 2.632 179.607 176.870 0.175 0.000 1.072 76 L CA 1.147 56.056 54.840 0.115 0.000 0.758 76 L CB -0.883 41.287 42.059 0.185 0.000 0.889 76 L HN 0.028 nan 8.230 nan 0.000 0.433 77 V N -1.628 118.407 119.914 0.202 0.000 2.392 77 V HA -0.321 3.799 4.120 0.000 0.000 0.249 77 V C 2.692 178.813 176.094 0.045 0.000 1.059 77 V CA 1.849 64.210 62.300 0.102 0.000 1.051 77 V CB -0.639 31.166 31.823 -0.030 0.000 0.658 77 V HN 0.511 nan 8.190 nan 0.000 0.455 78 S N -1.154 114.561 115.700 0.025 0.000 2.383 78 S HA -0.156 4.314 4.470 0.000 0.000 0.229 78 S C 1.023 175.627 174.600 0.006 0.000 1.030 78 S CA 1.197 59.399 58.200 0.002 0.000 1.002 78 S CB -0.167 63.024 63.200 -0.015 0.000 0.829 78 S HN 0.762 nan 8.310 nan 0.000 0.467 82 D N 1.005 121.395 120.400 -0.017 0.000 2.348 82 D HA 0.097 4.738 4.640 0.000 0.000 0.211 82 D C 0.411 176.692 176.300 -0.033 0.000 0.998 82 D CA 0.425 54.411 54.000 -0.024 0.000 0.873 82 D CB 0.347 41.133 40.800 -0.024 0.000 0.925 82 D HN 0.362 nan 8.370 nan 0.000 0.524 83 K N 1.488 121.868 120.400 -0.032 0.000 2.448 83 K HA 0.040 4.361 4.320 0.000 0.000 0.278 83 K C 0.314 176.890 176.600 -0.040 0.000 1.009 83 K CA -0.051 56.212 56.287 -0.040 0.000 0.995 83 K CB 0.733 33.214 32.500 -0.031 0.000 0.917 83 K HN -0.170 nan 8.250 nan 0.000 0.481 84 E N 3.324 123.491 120.200 -0.055 0.000 2.105 84 E HA 0.125 4.475 4.350 0.000 0.000 0.285 84 E C -1.373 175.206 176.600 -0.034 0.000 1.055 84 E CA -0.338 56.028 56.400 -0.056 0.000 0.843 84 E CB 0.269 29.914 29.700 -0.092 0.000 1.067 84 E HN 0.231 nan 8.360 nan 0.000 0.398 85 L N 3.855 125.062 121.223 -0.027 0.000 2.309 85 L HA 0.456 4.796 4.340 0.000 0.000 0.282 85 L C -0.064 176.775 176.870 -0.051 0.000 1.036 85 L CA -0.226 54.603 54.840 -0.019 0.000 0.806 85 L CB 2.098 44.143 42.059 -0.023 0.000 1.220 85 L HN 0.451 nan 8.230 nan 0.000 0.429 86 T N 4.231 118.744 114.554 -0.068 0.000 2.794 86 T HA 0.644 4.994 4.350 0.000 0.000 0.280 86 T C -0.108 174.304 174.700 -0.481 0.000 0.987 86 T CA -0.223 61.702 62.100 -0.291 0.000 0.993 86 T CB 0.809 69.487 68.868 -0.317 0.000 0.939 86 T HN 0.229 nan 8.240 nan 0.000 0.449 87 I N 3.399 123.691 120.570 -0.463 0.000 2.330 87 I HA 0.377 4.547 4.170 0.000 0.000 0.289 87 I C -0.829 175.074 176.117 -0.356 0.000 1.001 87 I CA -0.655 60.478 61.300 -0.279 0.000 1.193 87 I CB 0.732 38.677 38.000 -0.091 0.000 1.345 87 I HN 0.513 nan 8.210 nan 0.000 0.461 88 F N 4.496 124.386 119.950 -0.099 0.000 2.385 88 F HA 0.269 4.796 4.527 0.000 0.000 0.360 88 F C 0.927 176.751 175.800 0.040 0.000 1.122 88 F CA -0.628 57.322 58.000 -0.085 0.000 1.090 88 F CB 0.674 39.518 39.000 -0.260 0.000 1.150 88 F HN 0.400 nan 8.300 nan 0.000 0.472 89 N N 3.933 122.786 118.700 0.255 0.000 3.303 89 N HA 0.215 4.955 4.740 0.000 0.000 0.304 89 N C -1.021 174.552 175.510 0.105 0.000 1.302 89 N CA -0.090 53.101 53.050 0.235 0.000 1.213 89 N CB -0.133 38.505 38.487 0.252 0.000 1.481 89 N HN 0.368 nan 8.380 nan 0.000 0.546 90 V N -1.516 118.413 119.914 0.026 0.000 3.126 90 V HA 0.793 4.913 4.120 0.000 0.000 0.314 90 V C -2.593 173.464 176.094 -0.062 0.000 1.138 90 V CA -2.687 59.635 62.300 0.036 0.000 1.034 90 V CB 1.530 33.431 31.823 0.130 0.000 1.075 90 V HN 0.004 nan 8.190 nan 0.000 0.442 91 P HA 0.096 nan 4.420 nan 0.000 0.264 91 P C 0.569 177.832 177.300 -0.062 0.000 1.183 91 P CA 0.063 63.127 63.100 -0.061 0.000 0.763 91 P CB 0.572 32.247 31.700 -0.042 0.000 0.807 92 L N 5.293 126.469 121.223 -0.077 0.000 1.970 92 L HA -0.172 4.168 4.340 0.000 0.000 0.212 92 L C 1.897 178.723 176.870 -0.073 0.000 1.071 92 L CA 1.938 56.752 54.840 -0.044 0.000 0.751 92 L CB -1.050 41.002 42.059 -0.012 0.000 0.889 92 L HN 0.360 nan 8.230 nan 0.000 0.432 93 I N -0.742 119.792 120.570 -0.061 0.000 2.133 93 I HA -0.245 3.925 4.170 0.000 0.000 0.238 93 I C 2.389 178.460 176.117 -0.077 0.000 1.074 93 I CA 1.326 62.587 61.300 -0.065 0.000 1.342 93 I CB -0.309 37.654 38.000 -0.062 0.000 1.053 93 I HN 0.243 nan 8.210 nan 0.000 0.404 94 E N 0.972 121.125 120.200 -0.078 0.000 2.077 94 E HA -0.137 4.213 4.350 0.000 0.000 0.193 94 E C 2.198 178.756 176.600 -0.070 0.000 0.989 94 E CA 1.379 57.740 56.400 -0.065 0.000 0.800 94 E CB -0.565 29.097 29.700 -0.064 0.000 0.746 94 E HN 0.523 nan 8.360 nan 0.000 0.452 95 G N 0.589 109.319 108.800 -0.117 0.000 2.404 95 G HA2 -0.197 3.764 3.960 0.000 0.000 0.215 95 G HA3 -0.197 3.764 3.960 0.000 0.000 0.215 95 G C 1.686 176.231 174.900 -0.590 0.000 1.174 95 G CA 0.827 45.817 45.100 -0.182 0.000 0.780 95 G HN 0.382 nan 8.290 nan 0.000 0.537 96 A N -0.086 122.236 122.820 -0.829 0.000 1.902 96 A HA -0.028 4.292 4.320 0.000 0.000 0.217 96 A C 2.192 179.469 177.584 -0.513 0.000 1.181 96 A CA 1.687 53.048 52.037 -1.126 0.000 0.623 96 A CB -0.704 17.875 19.000 -0.702 0.000 0.818 96 A HN 0.473 nan 8.150 nan 0.000 0.443 97 Y N 1.389 121.473 120.300 -0.360 0.000 2.128 97 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 97 Y C 2.671 178.442 175.900 -0.214 0.000 1.154 97 Y CA 2.485 60.450 58.100 -0.226 0.000 1.149 97 Y CB -0.655 37.709 38.460 -0.159 0.000 0.976 97 Y HN 0.326 nan 8.280 nan 0.000 0.505 98 T N 0.683 115.174 114.554 -0.105 0.000 2.708 98 T HA -0.231 4.119 4.350 0.000 0.000 0.266 98 T C 2.121 176.677 174.700 -0.240 0.000 1.037 98 T CA 1.603 63.615 62.100 -0.147 0.000 1.146 98 T CB -0.915 67.899 68.868 -0.090 0.000 0.865 98 T HN 0.502 nan 8.240 nan 0.000 0.435 99 A N 1.487 124.132 122.820 -0.291 0.000 1.883 99 A HA -0.131 4.189 4.320 0.000 0.000 0.217 99 A C 2.642 180.108 177.584 -0.197 0.000 1.186 99 A CA 2.149 54.047 52.037 -0.231 0.000 0.624 99 A CB -1.006 17.888 19.000 -0.176 0.000 0.822 99 A HN 0.446 nan 8.150 nan 0.000 0.444 100 S N -0.212 115.337 115.700 -0.251 0.000 2.356 100 S HA -0.033 4.437 4.470 0.000 0.000 0.223 100 S C 2.338 176.801 174.600 -0.229 0.000 1.032 100 S CA 1.218 59.295 58.200 -0.205 0.000 1.005 100 S CB -0.537 62.528 63.200 -0.226 0.000 0.867 100 S HN 0.814 nan 8.310 nan 0.000 0.449 101 A N 1.433 124.040 122.820 -0.354 0.000 1.883 101 A HA -0.045 4.275 4.320 0.000 0.000 0.217 101 A C 2.156 179.624 177.584 -0.194 0.000 1.186 101 A CA 1.278 53.119 52.037 -0.326 0.000 0.624 101 A CB -0.801 17.916 19.000 -0.471 0.000 0.822 101 A HN 0.441 nan 8.150 nan 0.000 0.444 102 L N -1.317 119.800 121.223 -0.177 0.000 2.046 102 L HA -0.161 4.179 4.340 0.000 0.000 0.208 102 L C 2.564 179.377 176.870 -0.095 0.000 1.077 102 L CA 1.150 55.915 54.840 -0.124 0.000 0.747 102 L CB -0.419 41.563 42.059 -0.129 0.000 0.896 102 L HN 0.456 nan 8.230 nan 0.000 0.432 103 L N 0.137 121.306 121.223 -0.091 0.000 2.046 103 L HA -0.219 4.121 4.340 0.000 0.000 0.208 103 L C 2.478 179.330 176.870 -0.030 0.000 1.077 103 L CA 1.776 56.588 54.840 -0.046 0.000 0.747 103 L CB -0.440 41.611 42.059 -0.013 0.000 0.896 103 L HN 0.206 nan 8.230 nan 0.000 0.432 104 E N 0.107 120.275 120.200 -0.053 0.000 2.058 104 E HA -0.217 4.133 4.350 0.000 0.000 0.194 104 E C 1.943 178.522 176.600 -0.035 0.000 0.997 104 E CA 1.643 58.017 56.400 -0.043 0.000 0.801 104 E CB -0.419 29.241 29.700 -0.067 0.000 0.746 104 E HN 0.512 nan 8.360 nan 0.000 0.450 105 A N -0.712 122.079 122.820 -0.049 0.000 2.239 105 A HA 0.268 4.588 4.320 0.000 0.000 0.209 105 A C 1.660 179.230 177.584 -0.024 0.000 1.171 105 A CA 1.044 53.058 52.037 -0.038 0.000 0.768 105 A CB -0.838 18.133 19.000 -0.048 0.000 0.790 105 A HN 0.602 nan 8.150 nan 0.000 0.478 106 G N -2.060 106.729 108.800 -0.018 0.000 2.137 106 G HA2 0.122 4.082 3.960 0.000 0.000 0.237 106 G HA3 0.122 4.082 3.960 0.000 0.000 0.237 106 G C 0.343 175.236 174.900 -0.012 0.000 1.002 106 G CA 0.273 45.371 45.100 -0.003 0.000 0.702 106 G HN 1.557 nan 8.290 nan 0.000 0.515 107 A N 0.308 123.108 122.820 -0.033 0.000 2.407 107 A HA 0.746 5.067 4.320 0.000 0.000 0.248 107 A C 1.189 178.744 177.584 -0.049 0.000 1.082 107 A CA 0.995 53.005 52.037 -0.044 0.000 0.785 107 A CB 0.220 19.179 19.000 -0.068 0.000 1.020 107 A HN 1.872 nan 8.150 nan 0.000 0.489 108 T N -0.780 113.751 114.554 -0.040 0.000 2.813 108 T HA 0.254 4.604 4.350 0.000 0.000 0.297 108 T C 0.859 175.508 174.700 -0.084 0.000 1.036 108 T CA 0.298 62.381 62.100 -0.029 0.000 1.044 108 T CB 0.179 69.058 68.868 0.018 0.000 0.993 108 T HN 0.634 nan 8.240 nan 0.000 0.535 109 F N 1.124 120.902 119.950 -0.286 0.000 2.091 109 F HA -0.092 4.435 4.527 0.000 0.000 0.299 109 F C 2.424 178.158 175.800 -0.109 0.000 1.103 109 F CA 2.231 60.039 58.000 -0.320 0.000 1.228 109 F CB -0.526 38.235 39.000 -0.399 0.000 0.984 109 F HN 0.827 nan 8.300 nan 0.000 0.477 110 E N 0.190 120.358 120.200 -0.054 0.000 2.085 110 E HA -0.193 4.157 4.350 0.000 0.000 0.194 110 E C 2.229 178.740 176.600 -0.150 0.000 0.994 110 E CA 1.511 57.851 56.400 -0.100 0.000 0.801 110 E CB -0.523 29.195 29.700 0.030 0.000 0.743 110 E HN 0.452 nan 8.360 nan 0.000 0.453 111 A N 0.272 123.023 122.820 -0.115 0.000 1.902 111 A HA -0.165 4.155 4.320 0.000 0.000 0.217 111 A C 2.242 179.732 177.584 -0.157 0.000 1.181 111 A CA 1.503 53.476 52.037 -0.107 0.000 0.623 111 A CB -0.670 18.285 19.000 -0.075 0.000 0.818 111 A HN 0.330 nan 8.150 nan 0.000 0.443 112 I N -0.802 119.634 120.570 -0.222 0.000 2.179 112 I HA -0.260 3.910 4.170 0.000 0.000 0.242 112 I C 2.529 178.457 176.117 -0.315 0.000 1.088 112 I CA 1.833 62.973 61.300 -0.267 0.000 1.357 112 I CB -0.272 37.552 38.000 -0.293 0.000 1.051 112 I HN 0.307 nan 8.210 nan 0.000 0.409 113 K N 1.004 121.171 120.400 -0.389 0.000 2.032 113 K HA -0.274 4.046 4.320 0.000 0.000 0.209 113 K C 2.114 178.642 176.600 -0.120 0.000 1.048 113 K CA 1.861 57.997 56.287 -0.252 0.000 0.927 113 K CB -0.103 32.198 32.500 -0.333 0.000 0.712 113 K HN 0.229 nan 8.250 nan 0.000 0.441 114 E N -0.128 120.002 120.200 -0.117 0.000 2.097 114 E HA -0.266 4.084 4.350 0.000 0.000 0.196 114 E C 2.050 178.613 176.600 -0.062 0.000 1.000 114 E CA 1.397 57.758 56.400 -0.066 0.000 0.804 114 E CB 0.143 29.807 29.700 -0.059 0.000 0.740 114 E HN 0.254 nan 8.360 nan 0.000 0.454 115 Q N 0.060 119.806 119.800 -0.090 0.000 2.079 115 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 115 Q C 2.434 178.391 176.000 -0.072 0.000 0.974 115 Q CA 1.007 56.763 55.803 -0.078 0.000 0.840 115 Q CB -0.221 28.461 28.738 -0.093 0.000 0.898 115 Q HN 0.407 nan 8.270 nan 0.000 0.430 116 L N 0.453 121.611 121.223 -0.108 0.000 2.141 116 L HA -0.149 4.191 4.340 0.000 0.000 0.209 116 L C 2.185 179.066 176.870 0.018 0.000 1.094 116 L CA 0.865 55.658 54.840 -0.079 0.000 0.763 116 L CB -0.315 41.602 42.059 -0.236 0.000 0.908 116 L HN 0.229 nan 8.230 nan 0.000 0.437 117 E N 0.304 120.521 120.200 0.028 0.000 2.160 117 E HA -0.161 4.189 4.350 0.000 0.000 0.195 117 E C 0.799 177.417 176.600 0.029 0.000 0.991 117 E CA 0.873 57.302 56.400 0.048 0.000 0.810 117 E CB 0.091 29.813 29.700 0.035 0.000 0.742 117 E HN 0.436 nan 8.360 nan 0.000 0.466 121 I N -1.859 118.744 120.570 0.055 0.000 3.023 121 I HA 0.575 4.745 4.170 0.000 0.000 0.312 121 I C -0.303 175.853 176.117 0.067 0.000 1.056 121 I CA -0.763 60.566 61.300 0.048 0.000 1.033 121 I CB 1.935 39.955 38.000 0.033 0.000 1.233 121 I HN 0.448 nan 8.210 nan 0.000 0.462 122 E N 3.368 123.603 120.200 0.057 0.000 1.932 122 E HA 0.301 4.651 4.350 0.000 0.000 0.259 122 E C -0.853 175.793 176.600 0.077 0.000 1.099 122 E CA -0.152 56.285 56.400 0.062 0.000 0.970 122 E CB 0.527 30.253 29.700 0.043 0.000 1.143 122 E HN 0.510 nan 8.360 nan 0.000 0.441 123 K N 0.000 120.470 120.400 0.116 0.000 2.780 123 K HA 0.000 4.320 4.320 0.000 0.000 0.191 123 K CA 0.000 56.377 56.287 0.151 0.000 0.838 123 K CB 0.000 32.666 32.500 0.277 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543